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 1ksk_1_A DATA FIRST_RESID 1 DATA SEQUENCE HRLDKFIAQQ LGVSRAIAGR EIRGNRVTVD GEIVRNAAFK LLPEHDVAYD DATA SEQUENCE GNPLAQQHGP RYFXLNKPQG YVCSTDDPDH PTVLYFLDEP VAWKLHAAGR DATA SEQUENCE LDIDTTGLVL XTDDGQWSHR ITSPRHHCEK TYLVTLESPV ADDTAEQFAK DATA SEQUENCE GVQLHNEKDL TKPAVLEVIT PTQVRLTISE GRYHQVKRXF AAVGNHVVEL DATA SEQUENCE HRERIGGITL DADLAPGEYR PLTEEEIASV V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.340 175.328 0.019 0.000 0.993 1 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 1 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 2 R N 0.105 120.703 120.500 0.164 0.000 2.441 2 R HA 0.245 4.585 4.340 -0.000 0.000 0.284 2 R C 0.757 177.175 176.300 0.197 0.000 1.070 2 R CA -0.668 55.522 56.100 0.151 0.000 1.047 2 R CB 1.057 31.427 30.300 0.117 0.000 1.016 2 R HN 0.515 nan 8.270 nan 0.000 0.477 3 L N 2.898 124.256 121.223 0.225 0.000 2.131 3 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 3 L C 1.562 178.558 176.870 0.210 0.000 1.092 3 L CA 2.021 57.003 54.840 0.236 0.000 0.759 3 L CB -0.410 41.776 42.059 0.211 0.000 0.903 3 L HN 0.760 nan 8.230 nan 0.000 0.435 4 D N -0.916 119.575 120.400 0.153 0.000 2.183 4 D HA -0.258 4.382 4.640 -0.000 0.000 0.203 4 D C 2.020 178.377 176.300 0.095 0.000 0.969 4 D CA 1.377 55.441 54.000 0.107 0.000 0.842 4 D CB -0.469 40.377 40.800 0.077 0.000 0.957 4 D HN 0.428 nan 8.370 nan 0.000 0.484 5 K N -0.651 119.819 120.400 0.117 0.000 2.103 5 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 5 K C 2.052 178.718 176.600 0.111 0.000 1.052 5 K CA 0.514 56.858 56.287 0.094 0.000 0.945 5 K CB -0.343 32.217 32.500 0.100 0.000 0.722 5 K HN 0.159 nan 8.250 nan 0.000 0.443 6 F N 1.403 121.369 119.950 0.027 0.000 2.102 6 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 6 F C 1.772 177.563 175.800 -0.016 0.000 1.105 6 F CA 1.136 59.145 58.000 0.014 0.000 1.239 6 F CB 0.012 39.034 39.000 0.037 0.000 0.991 6 F HN -0.058 nan 8.300 nan 0.000 0.474 7 I N 1.006 121.565 120.570 -0.019 0.000 2.226 7 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 7 I C 2.771 178.756 176.117 -0.220 0.000 1.100 7 I CA 1.454 62.650 61.300 -0.173 0.000 1.374 7 I CB -2.136 35.846 38.000 -0.030 0.000 1.057 7 I HN 0.286 nan 8.210 nan 0.000 0.413 8 A N 0.031 122.778 122.820 -0.121 0.000 1.933 8 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 8 A C 2.355 179.855 177.584 -0.140 0.000 1.175 8 A CA 1.708 53.680 52.037 -0.107 0.000 0.628 8 A CB -0.664 18.308 19.000 -0.047 0.000 0.814 8 A HN 0.512 nan 8.150 nan 0.000 0.444 9 Q N -1.038 118.663 119.800 -0.164 0.000 2.020 9 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 9 Q C 2.292 178.149 176.000 -0.239 0.000 0.982 9 Q CA 1.627 57.326 55.803 -0.172 0.000 0.838 9 Q CB -0.152 28.485 28.738 -0.169 0.000 0.899 9 Q HN 0.644 nan 8.270 nan 0.000 0.423 10 Q N -0.002 119.562 119.800 -0.392 0.000 2.084 10 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 10 Q C 2.056 177.887 176.000 -0.280 0.000 0.978 10 Q CA 1.111 56.680 55.803 -0.389 0.000 0.844 10 Q CB -0.042 28.342 28.738 -0.590 0.000 0.898 10 Q HN 0.449 nan 8.270 nan 0.000 0.426 11 L N -0.876 120.173 121.223 -0.290 0.000 2.567 11 L HA 0.169 4.509 4.340 -0.000 0.000 0.225 11 L C 0.941 177.715 176.870 -0.159 0.000 1.119 11 L CA 0.387 55.076 54.840 -0.252 0.000 0.871 11 L CB -0.113 41.742 42.059 -0.340 0.000 1.036 11 L HN 0.320 nan 8.230 nan 0.000 0.459 12 G N 1.437 110.155 108.800 -0.137 0.000 2.225 12 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 12 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 12 G C 0.053 174.909 174.900 -0.073 0.000 1.060 12 G CA 0.332 45.378 45.100 -0.090 0.000 0.833 12 G HN 0.272 nan 8.290 nan 0.000 0.498 13 V N -2.957 116.908 119.914 -0.082 0.000 3.158 13 V HA 0.975 5.095 4.120 -0.000 0.000 0.315 13 V C 0.800 176.868 176.094 -0.044 0.000 1.148 13 V CA -0.116 62.149 62.300 -0.058 0.000 1.042 13 V CB 1.493 33.279 31.823 -0.062 0.000 1.101 13 V HN 1.470 nan 8.190 nan 0.000 0.448 14 S N 0.263 115.946 115.700 -0.027 0.000 2.603 14 S HA 0.332 4.802 4.470 -0.000 0.000 0.268 14 S C 0.954 175.546 174.600 -0.012 0.000 1.317 14 S CA 0.282 58.472 58.200 -0.016 0.000 1.012 14 S CB 0.904 64.100 63.200 -0.008 0.000 0.926 14 S HN 0.973 nan 8.310 nan 0.000 0.539 15 R N 0.856 121.354 120.500 -0.003 0.000 2.096 15 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 15 R C 2.333 178.640 176.300 0.012 0.000 1.127 15 R CA 1.427 57.532 56.100 0.007 0.000 0.968 15 R CB -1.012 29.298 30.300 0.017 0.000 0.861 15 R HN 0.862 nan 8.270 nan 0.000 0.440 16 A N 0.596 123.422 122.820 0.009 0.000 1.902 16 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 16 A C 1.950 179.542 177.584 0.012 0.000 1.181 16 A CA 1.230 53.275 52.037 0.012 0.000 0.623 16 A CB -0.339 18.666 19.000 0.010 0.000 0.818 16 A HN 0.296 nan 8.150 nan 0.000 0.443 17 I N -0.298 120.275 120.570 0.006 0.000 2.617 17 I HA -0.062 4.108 4.170 -0.000 0.000 0.256 17 I C 2.687 178.810 176.117 0.009 0.000 1.167 17 I CA 0.716 62.021 61.300 0.007 0.000 1.469 17 I CB -0.491 37.509 38.000 -0.001 0.000 1.098 17 I HN 0.304 nan 8.210 nan 0.000 0.436 18 A N 0.062 122.883 122.820 0.001 0.000 1.933 18 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 18 A C 2.473 180.076 177.584 0.032 0.000 1.175 18 A CA 1.662 53.700 52.037 0.002 0.000 0.628 18 A CB -1.451 17.545 19.000 -0.007 0.000 0.814 18 A HN 0.420 nan 8.150 nan 0.000 0.444 19 G N -0.658 108.162 108.800 0.033 0.000 2.422 19 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 19 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 19 G C 1.722 176.645 174.900 0.039 0.000 1.146 19 G CA 0.989 46.113 45.100 0.040 0.000 0.769 19 G HN 0.557 nan 8.290 nan 0.000 0.547 20 R N 0.264 120.785 120.500 0.035 0.000 2.081 20 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 20 R C 2.370 178.699 176.300 0.048 0.000 1.131 20 R CA 1.507 57.628 56.100 0.035 0.000 0.960 20 R CB -0.144 30.174 30.300 0.030 0.000 0.856 20 R HN 0.236 nan 8.270 nan 0.000 0.436 21 E N 0.640 120.880 120.200 0.068 0.000 2.072 21 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 21 E C 2.106 178.765 176.600 0.098 0.000 0.985 21 E CA 1.061 57.528 56.400 0.112 0.000 0.801 21 E CB -0.227 29.588 29.700 0.192 0.000 0.750 21 E HN 0.463 nan 8.360 nan 0.000 0.452 22 I N 0.667 121.286 120.570 0.082 0.000 2.208 22 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 22 I C 2.553 178.691 176.117 0.034 0.000 1.097 22 I CA 1.140 62.476 61.300 0.060 0.000 1.363 22 I CB -0.163 37.870 38.000 0.055 0.000 1.051 22 I HN -0.018 nan 8.210 nan 0.000 0.413 23 R N 0.368 120.888 120.500 0.033 0.000 2.189 23 R HA -0.027 4.313 4.340 -0.000 0.000 0.218 23 R C 2.015 178.324 176.300 0.014 0.000 1.074 23 R CA 0.926 57.038 56.100 0.021 0.000 0.991 23 R CB -0.307 30.007 30.300 0.022 0.000 0.883 23 R HN 0.381 nan 8.270 nan 0.000 0.457 24 G N 0.339 109.152 108.800 0.020 0.000 3.061 24 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.208 24 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.208 24 G C -0.007 174.888 174.900 -0.007 0.000 1.175 24 G CA -0.207 44.899 45.100 0.009 0.000 0.812 24 G HN 0.318 nan 8.290 nan 0.000 0.523 25 N N -0.603 118.091 118.700 -0.009 0.000 2.741 25 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 25 N C 1.275 176.755 175.510 -0.049 0.000 1.112 25 N CA 1.012 54.046 53.050 -0.027 0.000 0.750 25 N CB -0.795 37.674 38.487 -0.030 0.000 1.119 25 N HN 0.545 nan 8.380 nan 0.000 0.561 26 R N -0.275 120.197 120.500 -0.046 0.000 2.317 26 R HA 0.211 4.551 4.340 -0.000 0.000 0.208 26 R C 0.288 176.538 176.300 -0.084 0.000 0.914 26 R CA 0.289 56.311 56.100 -0.130 0.000 1.060 26 R CB 0.778 30.957 30.300 -0.201 0.000 1.015 26 R HN -0.052 nan 8.270 nan 0.000 0.498 27 V N 0.462 120.383 119.914 0.011 0.000 2.513 27 V HA 0.307 4.427 4.120 -0.000 0.000 0.299 27 V C -0.013 176.063 176.094 -0.030 0.000 1.035 27 V CA -0.591 61.741 62.300 0.053 0.000 0.889 27 V CB 1.960 33.840 31.823 0.095 0.000 0.988 27 V HN -0.052 nan 8.190 nan 0.000 0.440 28 T N 3.270 117.805 114.554 -0.032 0.000 2.893 28 T HA 0.679 5.029 4.350 -0.000 0.000 0.291 28 T C -1.462 173.169 174.700 -0.116 0.000 1.028 28 T CA -0.406 61.644 62.100 -0.083 0.000 0.995 28 T CB 1.752 70.587 68.868 -0.055 0.000 1.051 28 T HN 0.625 nan 8.240 nan 0.000 0.470 29 V N 4.084 123.882 119.914 -0.193 0.000 2.525 29 V HA 0.459 4.579 4.120 -0.000 0.000 0.299 29 V C -0.946 175.057 176.094 -0.152 0.000 1.034 29 V CA -0.402 61.760 62.300 -0.230 0.000 0.863 29 V CB 1.481 33.001 31.823 -0.505 0.000 0.999 29 V HN 1.049 nan 8.190 nan 0.000 0.423 30 D N 4.839 125.200 120.400 -0.065 0.000 2.751 30 D HA -0.164 4.476 4.640 -0.000 0.000 0.233 30 D C 1.218 177.504 176.300 -0.023 0.000 1.149 30 D CA 2.242 56.234 54.000 -0.013 0.000 0.682 30 D CB -1.260 39.551 40.800 0.019 0.000 1.068 30 D HN 1.772 nan 8.370 nan 0.000 0.429 31 G N -0.902 107.878 108.800 -0.034 0.000 2.225 31 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.254 31 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.254 31 G C 0.119 174.993 174.900 -0.043 0.000 0.988 31 G CA 0.511 45.593 45.100 -0.030 0.000 0.625 31 G HN 0.502 nan 8.290 nan 0.000 0.527 32 E N -0.004 120.157 120.200 -0.065 0.000 2.204 32 E HA 0.592 4.942 4.350 -0.000 0.000 0.276 32 E C 0.428 176.967 176.600 -0.103 0.000 0.974 32 E CA -0.930 55.427 56.400 -0.071 0.000 0.815 32 E CB 1.597 31.259 29.700 -0.063 0.000 1.119 32 E HN 0.331 nan 8.360 nan 0.000 0.393 33 I N 2.612 123.133 120.570 -0.082 0.000 2.598 33 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 33 I C -0.399 175.649 176.117 -0.116 0.000 1.140 33 I CA -0.033 61.214 61.300 -0.088 0.000 1.420 33 I CB 0.402 38.367 38.000 -0.058 0.000 1.387 33 I HN 0.149 nan 8.210 nan 0.000 0.553 34 V N 8.057 127.877 119.914 -0.157 0.000 2.409 34 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 34 V C 0.699 176.733 176.094 -0.099 0.000 1.020 34 V CA -0.545 61.640 62.300 -0.191 0.000 0.848 34 V CB 1.635 33.186 31.823 -0.453 0.000 0.990 34 V HN 0.717 nan 8.190 nan 0.000 0.430 35 R N 2.317 122.791 120.500 -0.042 0.000 2.432 35 R HA 0.235 4.575 4.340 -0.000 0.000 0.260 35 R C 0.367 176.680 176.300 0.022 0.000 0.935 35 R CA -0.267 55.829 56.100 -0.007 0.000 1.080 35 R CB 0.319 30.618 30.300 -0.001 0.000 1.155 35 R HN 0.514 nan 8.270 nan 0.000 0.531 36 N N 0.895 119.621 118.700 0.043 0.000 2.457 36 N HA 0.168 4.908 4.740 -0.000 0.000 0.250 36 N C 0.472 176.048 175.510 0.111 0.000 0.982 36 N CA -0.092 53.010 53.050 0.086 0.000 0.941 36 N CB 1.709 40.277 38.487 0.134 0.000 1.120 36 N HN 0.083 nan 8.380 nan 0.000 0.505 37 A N 3.406 126.277 122.820 0.085 0.000 2.019 37 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 37 A C 1.700 179.353 177.584 0.114 0.000 1.164 37 A CA 1.786 53.878 52.037 0.091 0.000 0.644 37 A CB -0.279 18.760 19.000 0.065 0.000 0.805 37 A HN 0.680 nan 8.150 nan 0.000 0.449 38 A N -1.578 121.307 122.820 0.108 0.000 2.251 38 A HA 0.369 4.689 4.320 -0.000 0.000 0.209 38 A C 0.594 178.243 177.584 0.109 0.000 1.187 38 A CA -0.576 51.516 52.037 0.090 0.000 0.823 38 A CB -0.629 18.400 19.000 0.049 0.000 0.846 38 A HN 0.489 nan 8.150 nan 0.000 0.486 39 F N 1.446 121.400 119.950 0.006 0.000 2.623 39 F HA 0.040 4.567 4.527 0.000 0.000 0.386 39 F C 0.833 176.637 175.800 0.006 0.000 1.068 39 F CA 0.431 58.427 58.000 -0.006 0.000 1.265 39 F CB 0.451 39.436 39.000 -0.025 0.000 1.026 39 F HN 0.131 nan 8.300 nan 0.000 0.568 40 K N 7.637 127.754 120.400 -0.471 0.000 2.292 40 K HA 0.261 4.581 4.320 -0.000 0.000 0.290 40 K C -1.056 175.476 176.600 -0.113 0.000 1.083 40 K CA -0.752 55.387 56.287 -0.247 0.000 0.918 40 K CB 0.322 32.636 32.500 -0.309 0.000 1.089 40 K HN 0.656 nan 8.250 nan 0.000 0.473 41 L N 6.181 127.517 121.223 0.190 0.000 2.319 41 L HA 0.297 4.637 4.340 -0.000 0.000 0.280 41 L C -1.099 175.906 176.870 0.225 0.000 1.099 41 L CA 0.116 55.168 54.840 0.352 0.000 0.828 41 L CB 0.563 42.720 42.059 0.164 0.000 1.150 41 L HN 0.583 nan 8.230 nan 0.000 0.442 42 L N 6.756 128.113 121.223 0.223 0.000 2.330 42 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 42 L C -1.510 175.280 176.870 -0.133 0.000 1.013 42 L CA -1.746 53.036 54.840 -0.096 0.000 0.816 42 L CB 1.274 43.122 42.059 -0.353 0.000 1.287 42 L HN 0.417 nan 8.230 nan 0.000 0.435 43 P HA -0.231 nan 4.420 nan 0.000 0.217 43 P C 0.947 178.210 177.300 -0.062 0.000 1.151 43 P CA 1.373 64.441 63.100 -0.054 0.000 0.849 43 P CB 0.129 31.824 31.700 -0.008 0.000 0.787 44 E N -1.845 118.285 120.200 -0.117 0.000 2.347 44 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 44 E C 0.238 176.823 176.600 -0.025 0.000 1.008 44 E CA 0.322 56.673 56.400 -0.081 0.000 0.852 44 E CB -0.885 28.750 29.700 -0.108 0.000 0.783 44 E HN 0.435 nan 8.360 nan 0.000 0.505 45 H N 0.892 119.963 119.070 0.001 0.000 2.707 45 H HA 0.140 4.695 4.556 -0.000 0.000 0.359 45 H C -0.635 174.668 175.328 -0.042 0.000 1.113 45 H CA -0.560 55.485 56.048 -0.004 0.000 1.422 45 H CB 0.726 30.499 29.762 0.018 0.000 1.443 45 H HN 0.063 nan 8.280 nan 0.000 0.591 46 D N 2.845 123.307 120.400 0.105 0.000 2.440 46 D HA 0.172 4.812 4.640 -0.000 0.000 0.239 46 D C -0.600 175.707 176.300 0.011 0.000 1.084 46 D CA -0.367 53.658 54.000 0.041 0.000 0.843 46 D CB 1.781 42.608 40.800 0.044 0.000 1.097 46 D HN 0.126 nan 8.370 nan 0.000 0.531 47 V N 1.235 121.155 119.914 0.010 0.000 2.567 47 V HA 0.757 4.877 4.120 -0.000 0.000 0.289 47 V C 0.402 176.561 176.094 0.108 0.000 1.049 47 V CA -0.578 61.747 62.300 0.042 0.000 0.969 47 V CB 1.479 33.358 31.823 0.094 0.000 0.995 47 V HN 0.665 nan 8.190 nan 0.000 0.471 48 A N 3.704 126.581 122.820 0.094 0.000 2.435 48 A HA 0.780 5.100 4.320 -0.000 0.000 0.304 48 A C -1.715 175.964 177.584 0.159 0.000 1.064 48 A CA -0.546 51.556 52.037 0.108 0.000 0.727 48 A CB 1.463 nan 19.000 nan 0.000 1.284 48 A HN 0.825 nan 8.150 nan 0.000 0.415 49 Y N 1.549 121.864 120.300 0.025 0.000 2.338 49 Y HA 0.418 4.968 4.550 -0.001 0.000 0.328 49 Y C -0.031 175.871 175.900 0.003 0.000 0.965 49 Y CA -0.704 57.403 58.100 0.012 0.000 1.208 49 Y CB 0.977 39.443 38.460 0.010 0.000 1.132 49 Y HN 0.896 nan 8.280 nan 0.000 0.469 50 D N 4.387 124.514 120.400 -0.455 0.000 2.983 50 D HA -0.218 4.422 4.640 -0.000 0.000 0.225 50 D C 1.215 177.428 176.300 -0.146 0.000 1.174 50 D CA 2.026 55.813 54.000 -0.354 0.000 0.831 50 D CB -1.132 39.404 40.800 -0.442 0.000 1.104 50 D HN 1.224 nan 8.370 nan 0.000 0.421 51 G N -0.877 107.875 108.800 -0.080 0.000 2.254 51 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.225 51 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.225 51 G C 0.128 175.031 174.900 0.006 0.000 1.003 51 G CA 0.079 45.159 45.100 -0.032 0.000 0.622 51 G HN 0.374 nan 8.290 nan 0.000 0.507 52 N N 2.714 121.430 118.700 0.028 0.000 2.470 52 N HA 0.437 5.177 4.740 -0.000 0.000 0.268 52 N C -2.872 172.690 175.510 0.088 0.000 1.136 52 N CA -0.826 52.261 53.050 0.062 0.000 0.961 52 N CB 1.160 39.700 38.487 0.089 0.000 1.067 52 N HN 0.174 nan 8.380 nan 0.000 0.468 53 P HA 0.175 nan 4.420 nan 0.000 0.271 53 P C -0.373 176.989 177.300 0.103 0.000 1.216 53 P CA 0.077 63.227 63.100 0.082 0.000 0.771 53 P CB 0.679 32.416 31.700 0.062 0.000 0.864 54 L N 2.512 123.821 121.223 0.143 0.000 2.324 54 L HA 0.517 4.857 4.340 -0.000 0.000 0.274 54 L C 0.525 177.532 176.870 0.229 0.000 1.012 54 L CA -0.974 53.970 54.840 0.174 0.000 0.859 54 L CB 1.150 43.346 42.059 0.229 0.000 1.224 54 L HN 0.368 nan 8.230 nan 0.000 0.429 55 A N 3.505 126.414 122.820 0.147 0.000 2.498 55 A HA 0.226 4.546 4.320 -0.000 0.000 0.239 55 A C 0.157 177.847 177.584 0.177 0.000 1.068 55 A CA -0.050 52.059 52.037 0.119 0.000 0.766 55 A CB 0.227 nan 19.000 nan 0.000 1.003 55 A HN 0.716 nan 8.150 nan 0.000 0.497 56 Q N 0.633 120.482 119.800 0.082 0.000 2.295 56 Q HA 0.418 4.758 4.340 -0.000 0.000 0.259 56 Q C 0.314 176.217 176.000 -0.162 0.000 0.976 56 Q CA 0.060 55.906 55.803 0.071 0.000 0.923 56 Q CB 0.858 29.525 28.738 -0.119 0.000 1.185 56 Q HN 0.850 nan 8.270 nan 0.000 0.410 57 Q N 2.322 122.109 119.800 -0.023 0.000 2.406 57 Q HA 0.205 4.545 4.340 -0.000 0.000 0.242 57 Q C -0.855 175.092 176.000 -0.090 0.000 1.036 57 Q CA -0.691 55.034 55.803 -0.129 0.000 0.904 57 Q CB -0.417 nan 28.738 nan 0.000 1.244 57 Q HN 0.644 nan 8.270 nan 0.000 0.478 58 H N 1.093 120.193 119.070 0.050 0.000 3.004 58 H HA 0.432 4.988 4.556 -0.001 0.000 0.316 58 H C 1.181 176.504 175.328 -0.008 0.000 1.014 58 H CA -0.100 55.956 56.048 0.015 0.000 1.454 58 H CB 0.125 29.878 29.762 -0.015 0.000 1.472 58 H HN 0.816 nan 8.280 nan 0.000 0.571 59 G N 3.441 112.303 108.800 0.104 0.000 2.818 59 G HA2 0.104 4.064 3.960 -0.000 0.000 0.235 59 G HA3 0.104 4.064 3.960 -0.000 0.000 0.235 59 G C -2.047 172.842 174.900 -0.018 0.000 1.244 59 G CA -0.975 44.149 45.100 0.039 0.000 0.853 59 G HN 0.665 nan 8.290 nan 0.000 0.596 60 P HA 0.367 nan 4.420 nan 0.000 0.282 60 P C -0.670 176.391 177.300 -0.398 0.000 1.249 60 P CA -0.423 62.526 63.100 -0.252 0.000 0.806 60 P CB 1.411 32.967 31.700 -0.240 0.000 0.984 61 R N 1.627 121.758 120.500 -0.615 0.000 2.778 61 R HA 0.684 5.024 4.340 -0.000 0.000 0.277 61 R C -0.864 174.825 176.300 -1.019 0.000 0.977 61 R CA -0.507 55.233 56.100 -0.601 0.000 0.950 61 R CB 1.259 31.397 30.300 -0.271 0.000 1.165 61 R HN 0.438 nan 8.270 nan 0.000 0.474 62 Y N 0.988 120.820 120.300 -0.781 0.000 2.433 62 Y HA 0.529 5.079 4.550 0.001 0.000 0.337 62 Y C -0.798 174.636 175.900 -0.776 0.000 1.026 62 Y CA -0.916 56.775 58.100 -0.682 0.000 1.037 62 Y CB 1.207 39.215 38.460 -0.753 0.000 1.245 62 Y HN 0.413 nan 8.280 nan 0.000 0.443 66 N N 3.896 122.591 118.700 -0.008 0.000 2.558 66 N HA 0.217 4.957 4.740 -0.000 0.000 0.233 66 N C -0.859 174.589 175.510 -0.104 0.000 1.038 66 N CA -0.280 52.753 53.050 -0.029 0.000 0.934 66 N CB 0.659 39.141 38.487 -0.010 0.000 1.175 66 N HN 0.569 nan 8.380 nan 0.000 0.512 67 K N 4.583 124.938 120.400 -0.076 0.000 2.416 67 K HA 0.210 4.530 4.320 -0.000 0.000 0.283 67 K C -2.452 174.101 176.600 -0.079 0.000 1.037 67 K CA -0.975 55.255 56.287 -0.094 0.000 0.995 67 K CB 0.751 33.242 32.500 -0.015 0.000 0.938 67 K HN 0.441 nan 8.250 nan 0.000 0.475 68 P HA 0.219 nan 4.420 nan 0.000 0.286 68 P C -0.855 176.504 177.300 0.097 0.000 1.292 68 P CA -0.637 62.433 63.100 -0.050 0.000 0.842 68 P CB 1.120 32.724 31.700 -0.159 0.000 1.207 69 Q N -0.897 118.973 119.800 0.117 0.000 2.382 69 Q HA 0.408 4.748 4.340 -0.000 0.000 0.229 69 Q C 1.014 177.146 176.000 0.220 0.000 1.006 69 Q CA 0.444 56.322 55.803 0.126 0.000 0.916 69 Q CB -0.043 28.737 28.738 0.070 0.000 1.235 69 Q HN 0.880 nan 8.270 nan 0.000 0.512 70 G N 0.018 108.881 108.800 0.105 0.000 2.176 70 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 70 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 70 G C -0.647 174.170 174.900 -0.137 0.000 0.979 70 G CA -0.029 45.063 45.100 -0.013 0.000 0.641 70 G HN 0.481 nan 8.290 nan 0.000 0.530 71 Y N -0.507 119.825 120.300 0.053 0.000 2.524 71 Y HA 0.641 5.191 4.550 -0.000 0.000 0.344 71 Y C 0.608 176.558 175.900 0.082 0.000 1.012 71 Y CA -0.632 57.531 58.100 0.104 0.000 1.068 71 Y CB 2.165 40.768 38.460 0.238 0.000 1.249 71 Y HN 0.544 nan 8.280 nan 0.000 0.468 72 V N -1.971 118.079 119.914 0.226 0.000 2.994 72 V HA 0.463 4.583 4.120 -0.000 0.000 0.318 72 V C -0.219 175.988 176.094 0.189 0.000 1.085 72 V CA -1.054 61.351 62.300 0.175 0.000 0.998 72 V CB 1.499 33.413 31.823 0.151 0.000 1.063 72 V HN 0.939 nan 8.190 nan 0.000 0.447 73 C N 2.240 121.634 119.300 0.156 0.000 2.492 73 C HA 0.696 5.156 4.460 -0.000 0.000 0.317 73 C C 0.954 176.030 174.990 0.143 0.000 1.347 73 C CA 0.490 59.597 59.018 0.147 0.000 1.759 73 C CB -2.513 25.306 27.740 0.132 0.000 2.127 73 C HN 1.167 nan 8.230 nan 0.000 0.579 74 S N -1.500 114.284 115.700 0.140 0.000 2.627 74 S HA 0.306 4.776 4.470 -0.000 0.000 0.268 74 S C 0.115 174.783 174.600 0.114 0.000 1.130 74 S CA 0.234 58.511 58.200 0.127 0.000 0.819 74 S CB 0.627 63.898 63.200 0.118 0.000 1.100 74 S HN 0.283 nan 8.310 nan 0.000 0.465 75 T N -1.589 113.023 114.554 0.097 0.000 3.122 75 T HA 0.243 4.593 4.350 -0.000 0.000 0.250 75 T C 0.499 175.236 174.700 0.061 0.000 1.067 75 T CA 0.418 62.565 62.100 0.077 0.000 0.966 75 T CB -0.523 68.386 68.868 0.068 0.000 1.002 75 T HN 0.502 nan 8.240 nan 0.000 0.542 76 D N 2.207 122.648 120.400 0.068 0.000 2.116 76 D HA -0.073 4.567 4.640 -0.000 0.000 0.193 76 D C 0.687 177.016 176.300 0.048 0.000 0.998 76 D CA 1.353 55.386 54.000 0.055 0.000 0.836 76 D CB -0.130 40.709 40.800 0.064 0.000 0.951 76 D HN 0.469 nan 8.370 nan 0.000 0.449 77 D N -1.104 119.335 120.400 0.066 0.000 2.233 77 D HA 0.148 4.788 4.640 -0.000 0.000 0.240 77 D C -2.067 174.247 176.300 0.023 0.000 1.074 77 D CA -1.962 52.069 54.000 0.051 0.000 0.838 77 D CB 2.047 42.908 40.800 0.103 0.000 1.124 77 D HN -0.110 nan 8.370 nan 0.000 0.475 78 P HA 0.170 nan 4.420 nan 0.000 0.255 78 P C 0.222 177.455 177.300 -0.112 0.000 1.248 78 P CA 0.073 63.146 63.100 -0.044 0.000 0.807 78 P CB 0.586 32.263 31.700 -0.038 0.000 1.150 79 D N -1.431 118.838 120.400 -0.217 0.000 2.355 79 D HA -0.002 4.638 4.640 -0.000 0.000 0.218 79 D C 0.348 176.274 176.300 -0.624 0.000 1.004 79 D CA 0.922 54.664 54.000 -0.431 0.000 0.880 79 D CB 0.079 40.532 40.800 -0.578 0.000 0.911 79 D HN 0.332 nan 8.370 nan 0.000 0.528 80 H N -0.328 118.713 119.070 -0.049 0.000 2.851 80 H HA 0.301 4.857 4.556 0.000 0.000 0.372 80 H C -2.246 173.023 175.328 -0.098 0.000 1.158 80 H CA -1.550 54.439 56.048 -0.098 0.000 1.159 80 H CB 1.849 31.563 29.762 -0.081 0.000 1.757 80 H HN -0.125 nan 8.280 nan 0.000 0.546 81 P HA 0.042 nan 4.420 nan 0.000 0.274 81 P C 0.168 177.528 177.300 0.100 0.000 1.231 81 P CA -0.269 62.799 63.100 -0.054 0.000 0.790 81 P CB 0.951 32.506 31.700 -0.241 0.000 0.951 82 T N -2.303 112.373 114.554 0.204 0.000 2.902 82 T HA 0.193 4.543 4.350 -0.000 0.000 0.280 82 T C 1.431 176.374 174.700 0.406 0.000 0.992 82 T CA -0.349 61.912 62.100 0.269 0.000 1.015 82 T CB 0.478 69.456 68.868 0.184 0.000 1.044 82 T HN 0.250 nan 8.240 nan 0.000 0.520 83 V N 0.354 120.474 119.914 0.343 0.000 3.026 83 V HA 0.004 4.124 4.120 -0.000 0.000 0.265 83 V C 2.230 178.449 176.094 0.208 0.000 1.121 83 V CA 1.081 63.580 62.300 0.332 0.000 1.142 83 V CB -1.490 30.462 31.823 0.214 0.000 0.730 83 V HN 0.840 nan 8.190 nan 0.000 0.503 84 L N -0.909 120.397 121.223 0.138 0.000 2.353 84 L HA -0.135 4.205 4.340 -0.000 0.000 0.220 84 L C 2.490 179.359 176.870 -0.002 0.000 1.133 84 L CA 1.925 56.783 54.840 0.030 0.000 0.798 84 L CB -0.867 41.224 42.059 0.054 0.000 0.922 84 L HN 0.520 nan 8.230 nan 0.000 0.445 85 Y N 0.420 120.667 120.300 -0.087 0.000 2.256 85 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 85 Y C 1.932 177.580 175.900 -0.420 0.000 1.155 85 Y CA 1.460 59.410 58.100 -0.252 0.000 1.203 85 Y CB -0.348 37.929 38.460 -0.305 0.000 0.980 85 Y HN 0.037 nan 8.280 nan 0.000 0.530 86 F N 0.127 119.924 119.950 -0.255 0.000 2.710 86 F HA 0.116 4.644 4.527 0.000 0.000 0.298 86 F C 0.443 176.053 175.800 -0.316 0.000 1.137 86 F CA 0.084 57.889 58.000 -0.325 0.000 1.444 86 F CB -0.059 38.821 39.000 -0.200 0.000 1.111 86 F HN -0.174 nan 8.300 nan 0.000 0.580 87 L N 0.846 121.896 121.223 -0.289 0.000 2.292 87 L HA 0.244 4.584 4.340 -0.000 0.000 0.284 87 L C -0.369 176.350 176.870 -0.252 0.000 1.065 87 L CA -0.398 54.126 54.840 -0.527 0.000 0.806 87 L CB 0.728 42.373 42.059 -0.690 0.000 1.175 87 L HN -0.148 nan 8.230 nan 0.000 0.431 88 D N 3.425 123.773 120.400 -0.087 0.000 2.483 88 D HA 0.237 4.877 4.640 -0.000 0.000 0.281 88 D C -0.620 175.667 176.300 -0.022 0.000 1.174 88 D CA -0.122 53.858 54.000 -0.034 0.000 0.938 88 D CB 0.462 41.277 40.800 0.024 0.000 1.002 88 D HN 0.399 nan 8.370 nan 0.000 0.501 89 E N 1.439 121.578 120.200 -0.102 0.000 2.367 89 E HA 0.411 4.761 4.350 -0.000 0.000 0.273 89 E C -2.324 174.218 176.600 -0.097 0.000 0.903 89 E CA -1.727 54.618 56.400 -0.092 0.000 0.764 89 E CB 1.791 31.381 29.700 -0.184 0.000 1.252 89 E HN 0.235 nan 8.360 nan 0.000 0.446 90 P HA 0.020 nan 4.420 nan 0.000 0.272 90 P C 0.551 177.737 177.300 -0.191 0.000 1.223 90 P CA -0.261 62.792 63.100 -0.079 0.000 0.784 90 P CB 0.573 32.243 31.700 -0.049 0.000 0.923 91 V N -2.172 117.618 119.914 -0.207 0.000 5.257 91 V HA -0.317 3.803 4.120 -0.000 0.000 0.265 91 V C 1.309 176.883 176.094 -0.867 0.000 0.646 91 V CA 1.153 63.077 62.300 -0.627 0.000 0.650 91 V CB -2.919 28.511 31.823 -0.654 0.000 0.424 91 V HN 0.775 nan 8.190 nan 0.000 0.862 92 A N 1.680 124.221 122.820 -0.465 0.000 2.070 92 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 92 A C 1.621 179.029 177.584 -0.294 0.000 1.159 92 A CA 1.590 53.425 52.037 -0.337 0.000 0.656 92 A CB -0.576 18.304 19.000 -0.200 0.000 0.800 92 A HN 1.514 nan 8.150 nan 0.000 0.453 93 W N -0.016 121.262 121.300 -0.037 0.000 2.721 93 W HA 0.006 4.667 4.660 0.002 0.000 0.245 93 W C 0.717 177.238 176.519 0.004 0.000 1.276 93 W CA 0.823 58.161 57.345 -0.011 0.000 1.342 93 W CB -0.576 28.881 29.460 -0.005 0.000 1.135 93 W HN 0.292 nan 8.180 nan 0.000 0.654 94 K N 0.899 120.982 120.400 -0.529 0.000 2.459 94 K HA 0.130 4.450 4.320 -0.000 0.000 0.193 94 K C 0.824 177.366 176.600 -0.097 0.000 1.030 94 K CA 0.245 56.330 56.287 -0.337 0.000 1.026 94 K CB 0.028 32.144 32.500 -0.640 0.000 0.809 94 K HN 0.147 nan 8.250 nan 0.000 0.504 95 L N 2.453 123.621 121.223 -0.091 0.000 2.350 95 L HA 0.206 4.546 4.340 -0.000 0.000 0.275 95 L C 0.420 177.344 176.870 0.089 0.000 1.099 95 L CA -0.667 54.156 54.840 -0.029 0.000 0.808 95 L CB 0.634 42.639 42.059 -0.090 0.000 1.149 95 L HN 0.240 nan 8.230 nan 0.000 0.442 96 H N 1.429 120.526 119.070 0.045 0.000 2.894 96 H HA 0.672 5.228 4.556 0.000 0.000 0.368 96 H C -1.207 174.181 175.328 0.100 0.000 1.181 96 H CA -1.252 54.841 56.048 0.076 0.000 1.146 96 H CB 1.786 31.599 29.762 0.084 0.000 1.839 96 H HN 0.610 nan 8.280 nan 0.000 0.557 97 A N 1.070 123.978 122.820 0.146 0.000 2.354 97 A HA 0.539 4.859 4.320 -0.000 0.000 0.281 97 A C 0.511 178.194 177.584 0.165 0.000 1.174 97 A CA -0.109 51.989 52.037 0.102 0.000 0.828 97 A CB -0.344 18.732 19.000 0.126 0.000 1.099 97 A HN 0.846 nan 8.150 nan 0.000 0.516 98 A N 2.979 125.860 122.820 0.101 0.000 3.056 98 A HA 0.563 4.883 4.320 -0.000 0.000 0.274 98 A C 0.880 178.521 177.584 0.094 0.000 1.661 98 A CA 0.310 52.434 52.037 0.145 0.000 1.363 98 A CB -1.228 17.857 19.000 0.140 0.000 1.139 98 A HN 2.573 nan 8.150 nan 0.000 0.598 99 G N 1.114 109.981 108.800 0.112 0.000 3.152 99 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.666 99 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.666 99 G C -0.519 174.438 174.900 0.095 0.000 1.205 99 G CA -1.048 44.101 45.100 0.082 0.000 1.178 99 G HN 0.755 nan 8.290 nan 0.000 0.510 100 R N 0.260 120.826 120.500 0.109 0.000 2.560 100 R HA 0.825 5.165 4.340 -0.000 0.000 0.270 100 R C 0.563 176.925 176.300 0.103 0.000 1.074 100 R CA -0.321 55.847 56.100 0.112 0.000 1.140 100 R CB 0.913 31.289 30.300 0.127 0.000 1.073 100 R HN 0.470 nan 8.270 nan 0.000 0.527 101 L N 0.691 121.972 121.223 0.098 0.000 2.381 101 L HA 0.334 4.674 4.340 -0.000 0.000 0.268 101 L C -0.350 176.568 176.870 0.080 0.000 0.997 101 L CA -1.154 53.737 54.840 0.086 0.000 0.818 101 L CB 2.072 44.177 42.059 0.077 0.000 1.310 101 L HN 0.582 nan 8.230 nan 0.000 0.416 102 D N 0.884 121.316 120.400 0.053 0.000 2.352 102 D HA -0.004 4.636 4.640 -0.000 0.000 0.238 102 D C 1.047 177.366 176.300 0.031 0.000 1.286 102 D CA 0.258 54.287 54.000 0.048 0.000 0.923 102 D CB 0.934 41.721 40.800 -0.021 0.000 1.146 102 D HN 0.516 nan 8.370 nan 0.000 0.471 103 I N 0.356 120.931 120.570 0.009 0.000 2.151 103 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 103 I C 0.638 176.745 176.117 -0.017 0.000 1.080 103 I CA 1.667 62.948 61.300 -0.031 0.000 1.339 103 I CB 0.185 38.087 38.000 -0.164 0.000 1.039 103 I HN 0.264 nan 8.210 nan 0.000 0.409 104 D N 0.561 120.941 120.400 -0.033 0.000 2.388 104 D HA 0.139 4.778 4.640 -0.000 0.000 0.221 104 D C -0.018 176.279 176.300 -0.005 0.000 1.133 104 D CA 0.193 54.183 54.000 -0.017 0.000 0.831 104 D CB 0.283 41.062 40.800 -0.035 0.000 0.962 104 D HN 0.244 nan 8.370 nan 0.000 0.502 105 T N 0.608 115.164 114.554 0.004 0.000 2.837 105 T HA 0.435 4.785 4.350 -0.000 0.000 0.285 105 T C 0.671 175.405 174.700 0.057 0.000 0.984 105 T CA -0.422 61.691 62.100 0.023 0.000 1.049 105 T CB 1.762 70.638 68.868 0.014 0.000 0.947 105 T HN 0.099 nan 8.240 nan 0.000 0.472 106 T N -0.380 114.228 114.554 0.091 0.000 2.927 106 T HA 0.902 5.252 4.350 -0.000 0.000 0.286 106 T C 0.393 175.100 174.700 0.011 0.000 1.040 106 T CA -0.016 62.151 62.100 0.112 0.000 1.010 106 T CB 1.658 70.651 68.868 0.208 0.000 1.177 106 T HN 1.155 nan 8.240 nan 0.000 0.546 107 G N 0.154 108.932 108.800 -0.037 0.000 2.396 107 G HA2 0.159 4.119 3.960 -0.000 0.000 0.254 107 G HA3 0.159 4.119 3.960 -0.000 0.000 0.254 107 G C -0.909 173.893 174.900 -0.163 0.000 1.248 107 G CA -0.541 44.375 45.100 -0.307 0.000 1.033 107 G HN 1.252 nan 8.290 nan 0.000 0.502 108 L N 0.410 121.510 121.223 -0.206 0.000 2.615 108 L HA 0.510 4.850 4.340 -0.000 0.000 0.271 108 L C 0.295 177.132 176.870 -0.055 0.000 1.183 108 L CA 0.380 55.157 54.840 -0.105 0.000 0.933 108 L CB 0.324 42.310 42.059 -0.122 0.000 1.199 108 L HN 0.762 nan 8.230 nan 0.000 0.487 109 V N 6.672 126.586 119.914 0.001 0.000 2.638 109 V HA 0.462 4.581 4.120 -0.000 0.000 0.306 109 V C 0.129 176.273 176.094 0.083 0.000 1.052 109 V CA -0.692 61.630 62.300 0.037 0.000 0.885 109 V CB 1.829 33.677 31.823 0.041 0.000 0.999 109 V HN 0.652 nan 8.190 nan 0.000 0.424 113 D N 0.297 120.544 120.400 -0.255 0.000 2.563 113 D HA 0.238 4.878 4.640 -0.000 0.000 0.237 113 D C -0.255 176.015 176.300 -0.049 0.000 1.282 113 D CA -0.241 53.709 54.000 -0.083 0.000 0.816 113 D CB 0.389 41.112 40.800 -0.127 0.000 1.066 113 D HN 0.342 nan 8.370 nan 0.000 0.501 114 D N 0.647 120.987 120.400 -0.100 0.000 2.467 114 D HA 0.287 4.927 4.640 -0.000 0.000 0.220 114 D C 1.518 177.975 176.300 0.262 0.000 1.103 114 D CA -0.416 53.599 54.000 0.024 0.000 0.886 114 D CB 1.109 41.863 40.800 -0.077 0.000 1.025 114 D HN 0.141 nan 8.370 nan 0.000 0.514 115 G N 2.779 111.725 108.800 0.244 0.000 2.432 115 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 115 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 115 G C 1.215 176.273 174.900 0.263 0.000 1.135 115 G CA 0.559 45.817 45.100 0.263 0.000 0.767 115 G HN 0.482 nan 8.290 nan 0.000 0.550 116 Q N -1.114 118.833 119.800 0.244 0.000 2.083 116 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 116 Q C 2.250 178.449 176.000 0.331 0.000 0.969 116 Q CA 1.016 56.966 55.803 0.245 0.000 0.838 116 Q CB -0.222 28.633 28.738 0.194 0.000 0.900 116 Q HN 0.672 nan 8.270 nan 0.000 0.436 117 W N 1.524 122.931 121.300 0.178 0.000 2.358 117 W HA -0.210 4.449 4.660 -0.000 0.000 0.303 117 W C 2.676 179.307 176.519 0.187 0.000 1.208 117 W CA 1.893 59.352 57.345 0.189 0.000 1.274 117 W CB -0.362 29.263 29.460 0.275 0.000 1.138 117 W HN 0.022 nan 8.180 nan 0.000 0.515 118 S N -1.131 114.842 115.700 0.454 0.000 2.348 118 S HA -0.330 4.140 4.470 -0.000 0.000 0.221 118 S C 2.141 176.848 174.600 0.178 0.000 1.033 118 S CA 1.742 60.128 58.200 0.311 0.000 1.010 118 S CB -1.125 62.395 63.200 0.533 0.000 0.891 118 S HN 0.523 nan 8.310 nan 0.000 0.442 119 H N 0.977 120.124 119.070 0.129 0.000 2.387 119 H HA -0.035 4.521 4.556 0.000 0.000 0.299 119 H C 2.467 177.827 175.328 0.052 0.000 1.090 119 H CA 1.716 57.802 56.048 0.064 0.000 1.332 119 H CB -0.204 29.595 29.762 0.062 0.000 1.386 119 H HN 0.381 nan 8.280 nan 0.000 0.516 120 R N 0.247 120.818 120.500 0.119 0.000 2.105 120 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 120 R C 2.431 178.760 176.300 0.049 0.000 1.135 120 R CA 1.609 57.787 56.100 0.130 0.000 0.967 120 R CB -0.053 30.273 30.300 0.044 0.000 0.861 120 R HN 0.361 nan 8.270 nan 0.000 0.442 121 I N -0.517 119.980 120.570 -0.123 0.000 2.400 121 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 121 I C 2.156 178.206 176.117 -0.112 0.000 1.109 121 I CA 1.430 62.629 61.300 -0.168 0.000 1.425 121 I CB -0.096 37.713 38.000 -0.318 0.000 1.094 121 I HN 0.315 nan 8.210 nan 0.000 0.425 122 T N -2.685 111.797 114.554 -0.120 0.000 3.065 122 T HA 0.057 4.407 4.350 -0.000 0.000 0.252 122 T C 1.114 175.686 174.700 -0.212 0.000 1.099 122 T CA -0.113 61.920 62.100 -0.112 0.000 1.063 122 T CB -0.206 68.645 68.868 -0.029 0.000 0.948 122 T HN 0.113 nan 8.240 nan 0.000 0.506 123 S N 3.074 118.499 115.700 -0.457 0.000 2.626 123 S HA 0.099 4.569 4.470 -0.000 0.000 0.303 123 S C -1.494 172.896 174.600 -0.350 0.000 1.256 123 S CA -1.017 56.800 58.200 -0.639 0.000 1.069 123 S CB 0.665 63.053 63.200 -1.353 0.000 0.807 123 S HN 0.175 nan 8.310 nan 0.000 0.500 124 P HA 0.025 nan 4.420 nan 0.000 0.230 124 P C 0.756 178.008 177.300 -0.079 0.000 1.158 124 P CA 0.807 63.846 63.100 -0.103 0.000 0.769 124 P CB 0.122 31.786 31.700 -0.060 0.000 0.807 125 R N -2.158 118.261 120.500 -0.136 0.000 2.276 125 R HA 0.094 4.434 4.340 -0.000 0.000 0.196 125 R C 0.659 177.035 176.300 0.126 0.000 0.961 125 R CA 0.157 56.244 56.100 -0.021 0.000 1.024 125 R CB -0.230 30.062 30.300 -0.014 0.000 0.940 125 R HN 0.461 nan 8.270 nan 0.000 0.480 126 H N -0.716 118.334 119.070 -0.033 0.000 2.496 126 H HA 0.145 4.701 4.556 0.000 0.000 0.342 126 H C -0.403 174.941 175.328 0.026 0.000 1.170 126 H CA -0.816 55.226 56.048 -0.011 0.000 1.274 126 H CB 1.289 31.015 29.762 -0.060 0.000 1.538 126 H HN 0.006 nan 8.280 nan 0.000 0.542 127 H N 2.029 121.148 119.070 0.082 0.000 2.685 127 H HA 0.232 4.788 4.556 -0.000 0.000 0.286 127 H C -1.419 173.910 175.328 0.003 0.000 1.102 127 H CA -0.436 55.627 56.048 0.025 0.000 1.254 127 H CB 0.205 29.969 29.762 0.005 0.000 1.397 127 H HN 0.461 nan 8.280 nan 0.000 0.473 128 C N 6.475 125.656 119.300 -0.198 0.000 2.346 128 C HA 0.337 4.797 4.460 -0.000 0.000 0.326 128 C C -0.148 174.696 174.990 -0.244 0.000 1.224 128 C CA -0.608 58.315 59.018 -0.159 0.000 1.408 128 C CB 0.230 27.916 27.740 -0.089 0.000 2.089 128 C HN 0.892 nan 8.230 nan 0.000 0.456 129 E N 3.386 123.451 120.200 -0.225 0.000 2.354 129 E HA 0.357 4.707 4.350 -0.000 0.000 0.269 129 E C -0.778 175.757 176.600 -0.108 0.000 1.036 129 E CA 0.057 56.355 56.400 -0.171 0.000 0.876 129 E CB 0.923 30.563 29.700 -0.099 0.000 1.009 129 E HN 0.441 nan 8.360 nan 0.000 0.416 130 K N 1.150 121.503 120.400 -0.078 0.000 2.427 130 K HA 0.379 4.699 4.320 -0.000 0.000 0.252 130 K C -1.225 175.304 176.600 -0.118 0.000 0.931 130 K CA -0.472 55.738 56.287 -0.129 0.000 0.793 130 K CB 2.309 34.747 32.500 -0.103 0.000 1.211 130 K HN 0.273 nan 8.250 nan 0.000 0.426 131 T N 2.381 116.788 114.554 -0.245 0.000 2.807 131 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 131 T C -1.149 173.369 174.700 -0.302 0.000 0.993 131 T CA -0.577 61.442 62.100 -0.134 0.000 0.970 131 T CB 0.315 69.145 68.868 -0.063 0.000 0.950 131 T HN 0.261 nan 8.240 nan 0.000 0.441 132 Y N 1.350 121.663 120.300 0.021 0.000 2.524 132 Y HA 0.659 5.209 4.550 -0.000 0.000 0.344 132 Y C -0.375 175.558 175.900 0.056 0.000 1.012 132 Y CA -1.468 56.646 58.100 0.024 0.000 1.068 132 Y CB 1.387 39.865 38.460 0.030 0.000 1.249 132 Y HN 0.416 nan 8.280 nan 0.000 0.468 133 L N 3.406 124.766 121.223 0.228 0.000 2.262 133 L HA 0.689 5.029 4.340 -0.000 0.000 0.288 133 L C -1.269 175.678 176.870 0.130 0.000 1.035 133 L CA -0.591 54.346 54.840 0.162 0.000 0.820 133 L CB 0.568 42.726 42.059 0.165 0.000 1.204 133 L HN 0.425 nan 8.230 nan 0.000 0.424 134 V N 3.648 123.600 119.914 0.063 0.000 2.459 134 V HA 0.561 4.681 4.120 -0.000 0.000 0.295 134 V C 0.143 176.164 176.094 -0.122 0.000 1.029 134 V CA -0.549 61.719 62.300 -0.053 0.000 0.874 134 V CB 1.770 33.516 31.823 -0.129 0.000 0.985 134 V HN 0.775 nan 8.190 nan 0.000 0.438 135 T N 6.408 120.872 114.554 -0.150 0.000 2.758 135 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 135 T C -0.310 174.263 174.700 -0.212 0.000 0.981 135 T CA -0.228 61.788 62.100 -0.141 0.000 0.965 135 T CB 0.670 69.483 68.868 -0.092 0.000 0.927 135 T HN 0.366 nan 8.240 nan 0.000 0.448 136 L N 2.358 123.460 121.223 -0.203 0.000 2.334 136 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 136 L C 1.775 178.593 176.870 -0.087 0.000 1.020 136 L CA -0.850 53.866 54.840 -0.207 0.000 0.812 136 L CB 1.162 43.077 42.059 -0.239 0.000 1.264 136 L HN 0.517 nan 8.230 nan 0.000 0.439 137 E N 0.583 120.766 120.200 -0.028 0.000 2.106 137 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 137 E C -0.072 176.539 176.600 0.018 0.000 0.984 137 E CA 0.969 57.393 56.400 0.040 0.000 0.806 137 E CB 0.363 30.143 29.700 0.134 0.000 0.750 137 E HN 0.600 nan 8.360 nan 0.000 0.458 138 S N 0.211 115.919 115.700 0.013 0.000 2.599 138 S HA 0.512 4.982 4.470 -0.000 0.000 0.294 138 S C -2.726 171.877 174.600 0.005 0.000 1.094 138 S CA -1.489 56.718 58.200 0.013 0.000 0.931 138 S CB 1.785 65.002 63.200 0.028 0.000 1.093 138 S HN -0.044 nan 8.310 nan 0.000 0.488 139 P HA 0.021 nan 4.420 nan 0.000 0.262 139 P C -0.368 176.939 177.300 0.013 0.000 1.182 139 P CA -0.077 63.025 63.100 0.002 0.000 0.761 139 P CB 0.285 31.987 31.700 0.002 0.000 0.795 140 V N 3.893 123.816 119.914 0.015 0.000 2.694 140 V HA 0.217 4.337 4.120 -0.000 0.000 0.306 140 V C 0.325 176.423 176.094 0.007 0.000 1.054 140 V CA -0.107 62.212 62.300 0.032 0.000 1.161 140 V CB 0.017 31.863 31.823 0.037 0.000 0.916 140 V HN 0.704 nan 8.190 nan 0.000 0.490 141 A N 5.037 127.858 122.820 0.002 0.000 2.425 141 A HA 0.285 4.605 4.320 -0.000 0.000 0.249 141 A C 1.142 178.700 177.584 -0.042 0.000 1.084 141 A CA 0.158 52.186 52.037 -0.015 0.000 0.781 141 A CB 0.135 19.128 19.000 -0.011 0.000 1.019 141 A HN 1.010 nan 8.150 nan 0.000 0.490 142 D N 1.466 121.847 120.400 -0.032 0.000 2.350 142 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 142 D C 0.291 176.561 176.300 -0.050 0.000 0.968 142 D CA 1.168 55.146 54.000 -0.038 0.000 0.894 142 D CB -0.036 40.751 40.800 -0.022 0.000 0.909 142 D HN 0.715 nan 8.370 nan 0.000 0.520 143 D N 0.340 120.706 120.400 -0.056 0.000 2.369 143 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 143 D C 1.327 177.564 176.300 -0.105 0.000 1.077 143 D CA 0.077 54.042 54.000 -0.058 0.000 0.842 143 D CB -0.268 40.514 40.800 -0.031 0.000 0.947 143 D HN -0.080 nan 8.370 nan 0.000 0.509 144 T N 0.592 115.040 114.554 -0.177 0.000 2.788 144 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 144 T C 2.058 176.445 174.700 -0.522 0.000 1.044 144 T CA 1.581 63.449 62.100 -0.386 0.000 1.139 144 T CB -0.152 68.428 68.868 -0.480 0.000 0.867 144 T HN 0.381 nan 8.240 nan 0.000 0.454 145 A N 1.604 124.237 122.820 -0.312 0.000 1.902 145 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 145 A C 2.193 179.731 177.584 -0.077 0.000 1.181 145 A CA 1.610 53.527 52.037 -0.200 0.000 0.623 145 A CB -0.498 18.443 19.000 -0.099 0.000 0.818 145 A HN 0.558 nan 8.150 nan 0.000 0.443 146 E N -0.419 119.746 120.200 -0.058 0.000 2.051 146 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 146 E C 2.340 178.958 176.600 0.029 0.000 0.991 146 E CA 1.186 57.582 56.400 -0.007 0.000 0.799 146 E CB -0.184 29.509 29.700 -0.011 0.000 0.748 146 E HN 0.582 nan 8.360 nan 0.000 0.449 147 Q N -0.024 119.788 119.800 0.019 0.000 2.045 147 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 147 Q C 2.161 178.309 176.000 0.245 0.000 0.991 147 Q CA 1.347 57.212 55.803 0.102 0.000 0.851 147 Q CB -0.359 28.431 28.738 0.088 0.000 0.911 147 Q HN 0.312 nan 8.270 nan 0.000 0.418 148 F N 0.269 120.175 119.950 -0.074 0.000 2.234 148 F HA -0.039 4.488 4.527 0.000 0.000 0.299 148 F C 2.405 178.178 175.800 -0.045 0.000 1.087 148 F CA 0.493 58.443 58.000 -0.084 0.000 1.340 148 F CB -1.165 37.768 39.000 -0.113 0.000 1.031 148 F HN 0.047 nan 8.300 nan 0.000 0.500 149 A N 0.011 122.930 122.820 0.165 0.000 1.898 149 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 149 A C 2.309 179.930 177.584 0.062 0.000 1.181 149 A CA 1.424 53.515 52.037 0.090 0.000 0.620 149 A CB -0.489 18.546 19.000 0.059 0.000 0.819 149 A HN 0.289 nan 8.150 nan 0.000 0.442 150 K N -1.502 118.934 120.400 0.059 0.000 2.116 150 K HA 0.264 4.584 4.320 -0.000 0.000 0.203 150 K C 0.674 177.291 176.600 0.029 0.000 1.052 150 K CA 0.606 56.916 56.287 0.038 0.000 0.952 150 K CB -0.136 32.384 32.500 0.034 0.000 0.729 150 K HN 0.685 nan 8.250 nan 0.000 0.446 151 G N 0.908 109.729 108.800 0.035 0.000 2.841 151 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.684 151 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.684 151 G C -0.727 174.171 174.900 -0.005 0.000 1.273 151 G CA -0.520 44.577 45.100 -0.004 0.000 0.811 151 G HN 0.138 nan 8.290 nan 0.000 0.631 152 V N -0.848 119.037 119.914 -0.050 0.000 3.096 152 V HA 0.913 5.033 4.120 -0.000 0.000 0.319 152 V C 0.245 176.313 176.094 -0.043 0.000 1.103 152 V CA -0.941 61.341 62.300 -0.031 0.000 1.016 152 V CB 1.939 33.739 31.823 -0.039 0.000 1.090 152 V HN 1.106 nan 8.190 nan 0.000 0.449 153 Q N 1.224 121.013 119.800 -0.020 0.000 2.307 153 Q HA 0.584 4.924 4.340 -0.000 0.000 0.262 153 Q C -1.091 174.904 176.000 -0.008 0.000 0.961 153 Q CA -0.656 55.136 55.803 -0.019 0.000 0.882 153 Q CB 1.629 30.359 28.738 -0.014 0.000 1.264 153 Q HN 0.823 nan 8.270 nan 0.000 0.446 154 L N 2.378 123.596 121.223 -0.009 0.000 2.453 154 L HA 0.176 4.516 4.340 -0.000 0.000 0.261 154 L C 0.786 177.684 176.870 0.047 0.000 1.179 154 L CA -0.591 54.264 54.840 0.025 0.000 0.813 154 L CB 0.405 42.477 42.059 0.022 0.000 1.110 154 L HN 0.647 nan 8.230 nan 0.000 0.466 155 H N 3.716 122.796 119.070 0.017 0.000 3.184 155 H HA -0.088 4.467 4.556 -0.000 0.000 0.274 155 H C -0.117 175.223 175.328 0.020 0.000 0.962 155 H CA 0.409 56.471 56.048 0.022 0.000 1.441 155 H CB 0.091 29.872 29.762 0.032 0.000 1.518 155 H HN 0.580 nan 8.280 nan 0.000 0.539 156 N N 2.208 120.715 118.700 -0.322 0.000 2.746 156 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 156 N C -0.959 174.511 175.510 -0.066 0.000 1.055 156 N CA 1.228 54.162 53.050 -0.194 0.000 0.699 156 N CB -0.902 37.489 38.487 -0.161 0.000 0.919 156 N HN 0.899 nan 8.380 nan 0.000 0.548 157 E N -0.478 119.690 120.200 -0.054 0.000 2.343 157 E HA 0.549 4.899 4.350 -0.000 0.000 0.270 157 E C 0.550 177.131 176.600 -0.032 0.000 0.895 157 E CA -0.533 55.852 56.400 -0.026 0.000 0.767 157 E CB 1.130 30.825 29.700 -0.009 0.000 1.248 157 E HN 0.266 nan 8.360 nan 0.000 0.440 158 K N 0.204 120.590 120.400 -0.024 0.000 1.974 158 K HA 0.016 4.336 4.320 -0.000 0.000 0.211 158 K C 0.212 176.801 176.600 -0.019 0.000 1.039 158 K CA 1.030 57.304 56.287 -0.022 0.000 0.947 158 K CB 0.032 32.522 32.500 -0.017 0.000 0.735 158 K HN 0.776 nan 8.250 nan 0.000 0.441 159 D N 1.808 122.199 120.400 -0.015 0.000 2.372 159 D HA 0.075 4.715 4.640 -0.000 0.000 0.243 159 D C 0.382 176.671 176.300 -0.018 0.000 1.121 159 D CA 0.007 53.999 54.000 -0.014 0.000 0.898 159 D CB 1.023 41.817 40.800 -0.010 0.000 1.202 159 D HN 0.020 nan 8.370 nan 0.000 0.428 160 L N 0.788 122.001 121.223 -0.018 0.000 2.472 160 L HA 0.123 4.463 4.340 -0.000 0.000 0.260 160 L C 1.312 178.162 176.870 -0.034 0.000 1.209 160 L CA -0.410 54.415 54.840 -0.025 0.000 0.817 160 L CB 0.316 42.365 42.059 -0.017 0.000 1.106 160 L HN 0.478 nan 8.230 nan 0.000 0.479 161 T N -1.039 113.481 114.554 -0.056 0.000 2.897 161 T HA 0.262 4.612 4.350 -0.000 0.000 0.294 161 T C -0.034 174.633 174.700 -0.054 0.000 1.004 161 T CA -1.036 61.019 62.100 -0.074 0.000 1.106 161 T CB 1.041 69.823 68.868 -0.144 0.000 0.949 161 T HN 0.243 nan 8.240 nan 0.000 0.520 162 K N 3.123 123.501 120.400 -0.037 0.000 2.380 162 K HA 0.223 4.543 4.320 -0.000 0.000 0.267 162 K C -2.041 174.551 176.600 -0.013 0.000 0.990 162 K CA -1.504 54.778 56.287 -0.009 0.000 0.946 162 K CB -0.097 32.412 32.500 0.015 0.000 0.937 162 K HN 0.522 nan 8.250 nan 0.000 0.491 163 P HA -0.007 nan 4.420 nan 0.000 0.263 163 P C -1.284 176.036 177.300 0.033 0.000 1.175 163 P CA 0.106 63.223 63.100 0.029 0.000 0.761 163 P CB 0.720 32.445 31.700 0.041 0.000 0.794 164 A N 3.293 126.141 122.820 0.047 0.000 2.475 164 A HA 0.583 4.903 4.320 -0.000 0.000 0.301 164 A C -0.622 177.036 177.584 0.122 0.000 1.059 164 A CA -0.753 51.321 52.037 0.061 0.000 0.710 164 A CB 2.007 21.005 19.000 -0.004 0.000 1.288 164 A HN 0.448 nan 8.150 nan 0.000 0.408 165 V N 2.366 122.348 119.914 0.114 0.000 2.435 165 V HA 0.770 4.890 4.120 -0.000 0.000 0.290 165 V C -0.738 175.440 176.094 0.139 0.000 1.030 165 V CA -0.652 61.716 62.300 0.113 0.000 0.881 165 V CB 1.075 32.945 31.823 0.078 0.000 0.983 165 V HN 0.911 nan 8.190 nan 0.000 0.445 166 L N 5.097 126.394 121.223 0.124 0.000 2.322 166 L HA 0.690 5.030 4.340 -0.000 0.000 0.281 166 L C -0.394 176.518 176.870 0.069 0.000 1.014 166 L CA -0.393 54.518 54.840 0.119 0.000 0.815 166 L CB 1.647 43.741 42.059 0.058 0.000 1.247 166 L HN 0.969 nan 8.230 nan 0.000 0.421 167 E N 4.173 124.419 120.200 0.077 0.000 2.191 167 E HA 0.344 4.694 4.350 -0.000 0.000 0.263 167 E C -1.533 175.096 176.600 0.049 0.000 0.881 167 E CA -0.715 55.716 56.400 0.052 0.000 0.757 167 E CB 2.156 31.886 29.700 0.051 0.000 1.147 167 E HN 0.421 nan 8.360 nan 0.000 0.414 168 V N 6.637 126.569 119.914 0.030 0.000 2.488 168 V HA 0.066 4.186 4.120 -0.000 0.000 0.277 168 V C 1.079 177.185 176.094 0.019 0.000 1.046 168 V CA -0.205 62.109 62.300 0.024 0.000 0.986 168 V CB 0.901 32.730 31.823 0.011 0.000 0.989 168 V HN 0.763 nan 8.190 nan 0.000 0.475 169 I N 3.025 123.606 120.570 0.018 0.000 2.899 169 I HA 0.124 4.294 4.170 -0.000 0.000 0.257 169 I C 1.156 177.276 176.117 0.005 0.000 1.115 169 I CA 1.117 62.425 61.300 0.012 0.000 1.451 169 I CB -0.272 37.736 38.000 0.014 0.000 1.251 169 I HN 0.788 nan 8.210 nan 0.000 0.456 170 T N -1.776 112.778 114.554 0.001 0.000 2.865 170 T HA 0.441 4.791 4.350 -0.000 0.000 0.294 170 T C -2.243 172.454 174.700 -0.006 0.000 1.119 170 T CA -1.491 60.606 62.100 -0.004 0.000 1.007 170 T CB 2.287 71.150 68.868 -0.009 0.000 1.225 170 T HN -0.188 nan 8.240 nan 0.000 0.515 171 P HA -0.047 nan 4.420 nan 0.000 0.218 171 P C 1.182 178.473 177.300 -0.014 0.000 1.148 171 P CA 1.459 64.555 63.100 -0.007 0.000 0.822 171 P CB -0.283 31.413 31.700 -0.006 0.000 0.784 172 T N -5.132 109.409 114.554 -0.022 0.000 3.134 172 T HA 0.228 4.578 4.350 -0.000 0.000 0.260 172 T C 0.427 175.093 174.700 -0.056 0.000 1.027 172 T CA -0.360 61.716 62.100 -0.040 0.000 0.913 172 T CB -0.069 68.778 68.868 -0.036 0.000 1.046 172 T HN 0.046 nan 8.240 nan 0.000 0.553 173 Q N 1.392 121.170 119.800 -0.037 0.000 2.274 173 Q HA 0.586 4.926 4.340 -0.000 0.000 0.268 173 Q C -1.296 174.700 176.000 -0.006 0.000 1.015 173 Q CA -0.764 55.019 55.803 -0.033 0.000 0.775 173 Q CB 2.348 31.073 28.738 -0.022 0.000 1.256 173 Q HN 0.392 nan 8.270 nan 0.000 0.442 174 V N 0.593 120.510 119.914 0.005 0.000 3.102 174 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 174 V C -1.222 174.930 176.094 0.095 0.000 1.135 174 V CA -1.152 61.183 62.300 0.059 0.000 1.022 174 V CB 2.100 33.988 31.823 0.108 0.000 1.056 174 V HN 0.823 nan 8.190 nan 0.000 0.436 175 R N 1.760 122.328 120.500 0.114 0.000 2.445 175 R HA 0.800 5.140 4.340 -0.000 0.000 0.308 175 R C -1.816 174.588 176.300 0.174 0.000 0.961 175 R CA -0.695 55.484 56.100 0.132 0.000 0.862 175 R CB 1.700 32.054 30.300 0.091 0.000 1.144 175 R HN 0.862 nan 8.270 nan 0.000 0.447 176 L N 3.060 124.417 121.223 0.223 0.000 2.381 176 L HA 0.508 4.848 4.340 -0.000 0.000 0.274 176 L C -1.346 175.660 176.870 0.227 0.000 0.988 176 L CA 0.040 55.032 54.840 0.253 0.000 0.824 176 L CB 2.532 44.794 42.059 0.339 0.000 1.263 176 L HN 0.636 nan 8.230 nan 0.000 0.410 177 T N 6.635 121.287 114.554 0.163 0.000 2.779 177 T HA 0.698 5.048 4.350 -0.000 0.000 0.280 177 T C -0.251 174.502 174.700 0.090 0.000 0.987 177 T CA -0.239 61.931 62.100 0.117 0.000 0.966 177 T CB 0.702 69.613 68.868 0.071 0.000 0.933 177 T HN 0.599 nan 8.240 nan 0.000 0.442 178 I N -0.237 120.380 120.570 0.078 0.000 2.892 178 I HA 0.708 4.878 4.170 -0.000 0.000 0.306 178 I C 0.554 176.644 176.117 -0.044 0.000 1.078 178 I CA -1.128 60.181 61.300 0.016 0.000 1.032 178 I CB 2.428 40.431 38.000 0.005 0.000 1.229 178 I HN 0.550 nan 8.210 nan 0.000 0.435 179 S N 0.227 115.866 115.700 -0.101 0.000 2.593 179 S HA 0.395 4.865 4.470 -0.000 0.000 0.236 179 S C 0.134 174.639 174.600 -0.159 0.000 0.991 179 S CA -0.511 57.535 58.200 -0.256 0.000 0.963 179 S CB -0.265 62.642 63.200 -0.488 0.000 0.865 179 S HN 0.783 nan 8.310 nan 0.000 0.488 180 E N 0.237 120.393 120.200 -0.073 0.000 2.518 180 E HA 0.671 5.021 4.350 -0.000 0.000 0.248 180 E C 0.132 176.720 176.600 -0.020 0.000 1.028 180 E CA -0.918 55.458 56.400 -0.042 0.000 0.922 180 E CB 1.137 30.816 29.700 -0.034 0.000 1.299 180 E HN 0.272 nan 8.360 nan 0.000 0.457 181 G N 0.437 109.232 108.800 -0.009 0.000 4.908 181 G HA2 0.087 4.047 3.960 -0.000 0.000 0.267 181 G HA3 0.087 4.047 3.960 -0.000 0.000 0.267 181 G C -0.040 174.876 174.900 0.026 0.000 0.958 181 G CA -0.351 44.756 45.100 0.012 0.000 0.743 181 G HN 0.055 nan 8.290 nan 0.000 0.410 182 R N -0.149 120.361 120.500 0.017 0.000 2.811 182 R HA 0.028 4.368 4.340 -0.000 0.000 0.265 182 R C -0.377 175.973 176.300 0.082 0.000 1.026 182 R CA -0.344 55.783 56.100 0.046 0.000 1.142 182 R CB 0.617 30.933 30.300 0.025 0.000 1.027 182 R HN 0.265 nan 8.270 nan 0.000 0.465 183 Y N 1.914 122.200 120.300 -0.024 0.000 2.650 183 Y HA -0.140 4.410 4.550 0.000 0.000 0.331 183 Y C 0.549 176.468 175.900 0.032 0.000 1.165 183 Y CA 0.962 59.033 58.100 -0.047 0.000 1.473 183 Y CB -0.387 38.000 38.460 -0.122 0.000 1.224 183 Y HN 0.696 nan 8.280 nan 0.000 0.533 184 H N 3.457 122.265 119.070 -0.438 0.000 2.741 184 H HA -0.335 4.221 4.556 0.000 0.000 0.305 184 H C 1.747 176.968 175.328 -0.177 0.000 1.169 184 H CA 0.740 56.578 56.048 -0.350 0.000 1.144 184 H CB -0.383 29.144 29.762 -0.391 0.000 1.397 184 H HN 0.863 nan 8.280 nan 0.000 0.409 185 Q N 0.405 120.180 119.800 -0.041 0.000 2.061 185 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 185 Q C 2.168 178.092 176.000 -0.127 0.000 0.984 185 Q CA 2.165 57.922 55.803 -0.076 0.000 0.846 185 Q CB 0.168 28.851 28.738 -0.091 0.000 0.902 185 Q HN 0.490 nan 8.270 nan 0.000 0.421 186 V N 1.062 120.867 119.914 -0.181 0.000 2.295 186 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 186 V C 2.135 178.244 176.094 0.026 0.000 1.049 186 V CA 2.127 64.347 62.300 -0.134 0.000 1.024 186 V CB -0.507 31.151 31.823 -0.275 0.000 0.648 186 V HN 0.338 nan 8.190 nan 0.000 0.447 187 K N -0.159 120.210 120.400 -0.052 0.000 2.097 187 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 187 K C 1.324 177.960 176.600 0.060 0.000 1.049 187 K CA 0.840 57.120 56.287 -0.011 0.000 0.933 187 K CB -0.135 32.288 32.500 -0.129 0.000 0.717 187 K HN 0.450 nan 8.250 nan 0.000 0.442 191 A N 0.538 123.500 122.820 0.236 0.000 1.898 191 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 191 A C 2.248 179.911 177.584 0.131 0.000 1.181 191 A CA 1.868 54.007 52.037 0.169 0.000 0.620 191 A CB -1.004 18.072 19.000 0.127 0.000 0.819 191 A HN 0.315 nan 8.150 nan 0.000 0.442 192 A N -0.047 122.839 122.820 0.110 0.000 1.978 192 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 192 A C 1.992 179.637 177.584 0.103 0.000 1.170 192 A CA 1.985 54.079 52.037 0.095 0.000 0.636 192 A CB -0.968 18.067 19.000 0.059 0.000 0.810 192 A HN 1.195 nan 8.150 nan 0.000 0.448 193 V N -4.209 115.783 119.914 0.130 0.000 3.596 193 V HA 0.565 4.685 4.120 -0.000 0.000 0.289 193 V C 1.163 177.325 176.094 0.113 0.000 1.336 193 V CA 0.624 62.996 62.300 0.120 0.000 1.137 193 V CB -0.763 31.138 31.823 0.130 0.000 0.966 193 V HN 1.488 nan 8.190 nan 0.000 0.428 194 G N 0.192 109.066 108.800 0.123 0.000 2.141 194 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.231 194 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.231 194 G C 0.072 175.049 174.900 0.129 0.000 0.984 194 G CA 0.334 45.498 45.100 0.107 0.000 0.660 194 G HN 0.648 nan 8.290 nan 0.000 0.525 195 N N -0.383 118.433 118.700 0.193 0.000 2.989 195 N HA 0.673 5.413 4.740 -0.000 0.000 0.338 195 N C -0.748 174.901 175.510 0.231 0.000 1.369 195 N CA -0.354 52.815 53.050 0.198 0.000 0.794 195 N CB 1.576 40.213 38.487 0.249 0.000 1.359 195 N HN 0.336 nan 8.380 nan 0.000 0.609 196 H N -0.648 118.446 119.070 0.040 0.000 3.042 196 H HA 0.408 4.964 4.556 -0.000 0.000 0.345 196 H C -1.521 173.756 175.328 -0.086 0.000 1.052 196 H CA -0.495 55.553 56.048 -0.000 0.000 1.311 196 H CB 0.660 30.416 29.762 -0.009 0.000 1.810 196 H HN 0.075 nan 8.280 nan 0.000 0.505 197 V N 6.568 126.129 119.914 -0.588 0.000 2.470 197 V HA 0.036 4.156 4.120 -0.000 0.000 0.276 197 V C 0.857 176.558 176.094 -0.655 0.000 1.040 197 V CA 0.085 62.054 62.300 -0.552 0.000 1.008 197 V CB 0.788 32.380 31.823 -0.385 0.000 0.990 197 V HN 0.800 nan 8.190 nan 0.000 0.477 198 V N 3.321 123.012 119.914 -0.371 0.000 2.949 198 V HA 0.196 4.316 4.120 -0.000 0.000 0.245 198 V C 0.655 176.662 176.094 -0.145 0.000 1.086 198 V CA 1.015 63.189 62.300 -0.209 0.000 1.097 198 V CB 0.041 31.814 31.823 -0.084 0.000 0.762 198 V HN 0.867 nan 8.190 nan 0.000 0.470 199 E N -0.326 119.789 120.200 -0.141 0.000 2.383 199 E HA 0.640 4.990 4.350 -0.000 0.000 0.275 199 E C -1.683 174.873 176.600 -0.073 0.000 0.918 199 E CA -0.609 55.741 56.400 -0.083 0.000 0.764 199 E CB 2.960 32.630 29.700 -0.049 0.000 1.252 199 E HN 0.031 nan 8.360 nan 0.000 0.449 200 L N 1.807 123.021 121.223 -0.016 0.000 2.505 200 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 200 L C -1.733 175.228 176.870 0.152 0.000 0.954 200 L CA -0.294 54.568 54.840 0.037 0.000 0.852 200 L CB 1.662 43.697 42.059 -0.040 0.000 1.282 200 L HN 0.636 nan 8.230 nan 0.000 0.403 201 H N 3.345 122.474 119.070 0.097 0.000 2.744 201 H HA 0.564 5.120 4.556 0.000 0.000 0.339 201 H C -1.042 174.344 175.328 0.095 0.000 1.004 201 H CA -0.552 55.544 56.048 0.078 0.000 1.257 201 H CB 1.291 31.069 29.762 0.027 0.000 1.552 201 H HN 0.679 nan 8.280 nan 0.000 0.522 202 R N 3.689 123.947 120.500 -0.403 0.000 2.254 202 R HA 0.170 4.510 4.340 -0.000 0.000 0.318 202 R C 0.043 176.013 176.300 -0.549 0.000 1.031 202 R CA -0.010 55.785 56.100 -0.509 0.000 0.905 202 R CB 0.613 30.623 30.300 -0.483 0.000 1.050 202 R HN 0.855 nan 8.270 nan 0.000 0.456 203 E N 3.231 123.212 120.200 -0.366 0.000 2.389 203 E HA 0.068 4.418 4.350 -0.000 0.000 0.199 203 E C 0.252 176.752 176.600 -0.167 0.000 0.978 203 E CA 0.133 56.415 56.400 -0.196 0.000 0.912 203 E CB 0.637 30.302 29.700 -0.059 0.000 0.907 203 E HN 0.411 nan 8.360 nan 0.000 0.494 204 R N 0.626 120.991 120.500 -0.225 0.000 2.680 204 R HA 0.490 4.830 4.340 -0.000 0.000 0.269 204 R C -1.934 174.255 176.300 -0.185 0.000 1.026 204 R CA -0.488 55.516 56.100 -0.161 0.000 0.889 204 R CB 1.393 31.629 30.300 -0.106 0.000 1.241 204 R HN -0.065 nan 8.270 nan 0.000 0.463 205 I N 3.810 124.307 120.570 -0.123 0.000 2.529 205 I HA 0.351 4.521 4.170 -0.000 0.000 0.284 205 I C 0.766 176.831 176.117 -0.087 0.000 1.088 205 I CA -0.120 61.112 61.300 -0.114 0.000 1.062 205 I CB 1.810 39.749 38.000 -0.101 0.000 1.218 205 I HN 1.056 nan 8.210 nan 0.000 0.442 206 G N 4.667 113.417 108.800 -0.084 0.000 2.651 206 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.315 206 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.315 206 G C 0.884 175.759 174.900 -0.042 0.000 1.258 206 G CA 0.459 45.521 45.100 -0.064 0.000 1.002 206 G HN 0.974 nan 8.290 nan 0.000 0.551 207 G N -0.144 108.637 108.800 -0.033 0.000 3.233 207 G HA2 0.494 4.454 3.960 -0.000 0.000 0.227 207 G HA3 0.494 4.454 3.960 -0.000 0.000 0.227 207 G C 0.401 175.297 174.900 -0.007 0.000 1.175 207 G CA 0.381 45.472 45.100 -0.016 0.000 0.781 207 G HN 0.690 nan 8.290 nan 0.000 0.542 208 I N 0.861 121.424 120.570 -0.011 0.000 2.406 208 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 208 I C -0.509 175.599 176.117 -0.016 0.000 0.999 208 I CA -0.429 60.873 61.300 0.004 0.000 1.124 208 I CB 2.364 40.385 38.000 0.036 0.000 1.289 208 I HN -0.203 nan 8.210 nan 0.000 0.441 209 T N 6.394 120.942 114.554 -0.011 0.000 2.829 209 T HA 0.378 4.728 4.350 -0.000 0.000 0.280 209 T C -0.408 174.286 174.700 -0.009 0.000 0.999 209 T CA -0.501 61.587 62.100 -0.021 0.000 0.983 209 T CB 1.700 70.560 68.868 -0.014 0.000 0.968 209 T HN 0.271 nan 8.240 nan 0.000 0.446 210 L N 3.691 124.903 121.223 -0.018 0.000 2.513 210 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 210 L C -0.137 176.743 176.870 0.017 0.000 1.187 210 L CA 0.002 54.843 54.840 0.000 0.000 0.895 210 L CB -0.012 42.042 42.059 -0.008 0.000 1.147 210 L HN 0.510 nan 8.230 nan 0.000 0.483 211 D N 4.112 124.523 120.400 0.019 0.000 2.488 211 D HA 0.089 4.729 4.640 -0.000 0.000 0.238 211 D C 0.916 177.228 176.300 0.020 0.000 1.138 211 D CA 0.837 54.846 54.000 0.015 0.000 0.873 211 D CB 1.290 42.096 40.800 0.010 0.000 1.183 211 D HN 0.747 nan 8.370 nan 0.000 0.458 212 A N 2.773 125.602 122.820 0.014 0.000 2.015 212 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 212 A C 1.138 178.725 177.584 0.005 0.000 1.163 212 A CA 1.233 53.277 52.037 0.012 0.000 0.646 212 A CB -0.103 18.901 19.000 0.006 0.000 0.806 212 A HN 0.588 nan 8.150 nan 0.000 0.448 213 D N -1.424 118.977 120.400 0.001 0.000 2.424 213 D HA 0.234 4.874 4.640 -0.000 0.000 0.220 213 D C -0.117 176.179 176.300 -0.006 0.000 1.150 213 D CA -0.381 53.616 54.000 -0.005 0.000 0.831 213 D CB -0.297 40.498 40.800 -0.008 0.000 0.981 213 D HN 0.196 nan 8.370 nan 0.000 0.500 214 L N 1.548 122.771 121.223 0.000 0.000 2.268 214 L HA 0.581 4.921 4.340 -0.000 0.000 0.289 214 L C 0.015 176.881 176.870 -0.005 0.000 1.064 214 L CA -0.693 54.146 54.840 -0.002 0.000 0.824 214 L CB 0.576 42.640 42.059 0.009 0.000 1.202 214 L HN 0.121 nan 8.230 nan 0.000 0.433 215 A N 7.658 130.468 122.820 -0.017 0.000 2.366 215 A HA 0.580 4.900 4.320 -0.000 0.000 0.249 215 A C -2.310 175.244 177.584 -0.050 0.000 1.084 215 A CA -1.133 50.889 52.037 -0.025 0.000 0.794 215 A CB -0.579 18.408 19.000 -0.021 0.000 1.034 215 A HN 0.627 nan 8.150 nan 0.000 0.491 216 P HA 0.180 nan 4.420 nan 0.000 0.265 216 P C 0.949 178.101 177.300 -0.246 0.000 1.193 216 P CA 1.638 64.662 63.100 -0.127 0.000 0.765 216 P CB 0.720 32.367 31.700 -0.090 0.000 0.823 217 G N 2.030 110.540 108.800 -0.482 0.000 2.268 217 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.240 217 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.240 217 G C 0.111 174.848 174.900 -0.271 0.000 1.010 217 G CA -0.184 44.395 45.100 -0.867 0.000 0.618 217 G HN 0.567 nan 8.290 nan 0.000 0.516 218 E N -0.146 119.994 120.200 -0.099 0.000 2.349 218 E HA 0.595 4.945 4.350 -0.000 0.000 0.262 218 E C -0.137 176.531 176.600 0.115 0.000 1.088 218 E CA -0.087 56.327 56.400 0.022 0.000 0.899 218 E CB 0.784 30.471 29.700 -0.021 0.000 1.044 218 E HN 0.734 nan 8.360 nan 0.000 0.420 219 Y N -1.315 118.967 120.300 -0.030 0.000 2.638 219 Y HA 0.627 5.177 4.550 0.000 0.000 0.335 219 Y C -1.276 174.659 175.900 0.058 0.000 1.155 219 Y CA -1.371 56.733 58.100 0.007 0.000 1.046 219 Y CB 1.230 39.677 38.460 -0.022 0.000 1.303 219 Y HN 0.564 nan 8.280 nan 0.000 0.460 220 R N 0.251 120.835 120.500 0.140 0.000 2.692 220 R HA 0.705 5.045 4.340 -0.000 0.000 0.269 220 R C -3.548 172.936 176.300 0.306 0.000 1.030 220 R CA -2.093 54.051 56.100 0.073 0.000 0.882 220 R CB 1.759 32.055 30.300 -0.007 0.000 1.250 220 R HN 0.384 nan 8.270 nan 0.000 0.465 221 P HA 0.093 nan 4.420 nan 0.000 0.271 221 P C -0.523 176.743 177.300 -0.057 0.000 1.218 221 P CA -0.265 62.806 63.100 -0.047 0.000 0.780 221 P CB 0.530 32.169 31.700 -0.101 0.000 0.901 222 L N 1.552 122.698 121.223 -0.128 0.000 2.436 222 L HA 0.244 4.584 4.340 -0.000 0.000 0.265 222 L C 1.336 178.134 176.870 -0.121 0.000 1.168 222 L CA -0.331 54.458 54.840 -0.085 0.000 0.815 222 L CB 0.347 42.346 42.059 -0.100 0.000 1.109 222 L HN 0.448 nan 8.230 nan 0.000 0.462 223 T N -2.185 112.318 114.554 -0.085 0.000 2.828 223 T HA 0.079 4.429 4.350 -0.000 0.000 0.290 223 T C 0.893 175.519 174.700 -0.123 0.000 1.019 223 T CA -0.584 61.464 62.100 -0.086 0.000 1.031 223 T CB 1.111 69.947 68.868 -0.053 0.000 1.001 223 T HN 0.656 nan 8.240 nan 0.000 0.531 224 E N 0.006 120.139 120.200 -0.111 0.000 2.118 224 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 224 E C 2.001 178.540 176.600 -0.102 0.000 0.992 224 E CA 1.403 57.728 56.400 -0.125 0.000 0.804 224 E CB -0.021 29.626 29.700 -0.089 0.000 0.741 224 E HN 0.879 nan 8.360 nan 0.000 0.458 225 E N 0.970 121.130 120.200 -0.067 0.000 2.072 225 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 225 E C 1.588 178.170 176.600 -0.030 0.000 0.985 225 E CA 1.414 57.789 56.400 -0.042 0.000 0.801 225 E CB 0.061 29.744 29.700 -0.028 0.000 0.750 225 E HN 0.251 nan 8.360 nan 0.000 0.452 226 E N 0.070 120.251 120.200 -0.032 0.000 2.110 226 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 226 E C 2.188 178.813 176.600 0.041 0.000 0.988 226 E CA 1.318 57.722 56.400 0.006 0.000 0.804 226 E CB -0.165 29.541 29.700 0.010 0.000 0.745 226 E HN 0.386 nan 8.360 nan 0.000 0.458 227 I N 1.119 121.642 120.570 -0.079 0.000 2.142 227 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 227 I C 2.370 178.523 176.117 0.060 0.000 1.078 227 I CA 1.050 62.251 61.300 -0.166 0.000 1.343 227 I CB -0.263 37.352 38.000 -0.642 0.000 1.046 227 I HN 0.060 nan 8.210 nan 0.000 0.405 228 A N -0.083 122.726 122.820 -0.017 0.000 2.239 228 A HA -0.057 4.263 4.320 -0.000 0.000 0.209 228 A C 1.778 179.388 177.584 0.043 0.000 1.171 228 A CA 1.445 53.495 52.037 0.022 0.000 0.768 228 A CB -0.411 18.578 19.000 -0.017 0.000 0.790 228 A HN 0.534 nan 8.150 nan 0.000 0.478 229 S N -3.543 112.189 115.700 0.052 0.000 3.053 229 S HA 0.338 4.808 4.470 -0.000 0.000 0.255 229 S C 1.377 175.986 174.600 0.015 0.000 0.976 229 S CA 0.515 58.730 58.200 0.025 0.000 1.159 229 S CB -0.652 62.553 63.200 0.010 0.000 1.110 229 S HN 0.729 nan 8.310 nan 0.000 0.633 230 V N 1.094 121.027 119.914 0.032 0.000 2.324 230 V HA 0.382 4.502 4.120 -0.000 0.000 0.250 230 V C 1.363 177.403 176.094 -0.090 0.000 1.060 230 V CA 2.432 64.712 62.300 -0.034 0.000 1.042 230 V CB -0.996 30.756 31.823 -0.118 0.000 0.650 230 V HN 1.389 nan 8.190 nan 0.000 0.450 231 V N 0.000 119.852 119.914 -0.104 0.000 2.409 231 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 231 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 231 V CB 0.000 31.755 31.823 -0.113 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556