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 2j4k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIL XXXXXXXXXX XXLLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI XXXXXXXEVS SIIEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.173 55.300 -0.212 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 N N 1.289 120.083 118.700 0.158 0.000 2.456 2 N HA 0.724 5.459 4.740 -0.007 0.000 0.288 2 N C -1.230 174.433 175.510 0.255 0.000 1.059 2 N CA 0.080 53.305 53.050 0.292 0.000 0.946 2 N CB 1.362 40.061 38.487 0.354 0.000 1.150 2 N HN 0.291 nan 8.380 nan 0.000 0.479 3 I N 1.974 122.710 120.570 0.276 0.000 2.619 3 I HA 0.366 4.532 4.170 -0.007 0.000 0.292 3 I C -0.812 175.369 176.117 0.108 0.000 1.100 3 I CA -0.775 60.630 61.300 0.176 0.000 1.043 3 I CB 2.159 40.272 38.000 0.187 0.000 1.239 3 I HN 0.142 nan 8.210 nan 0.000 0.420 4 I N 6.168 126.749 120.570 0.019 0.000 2.412 4 I HA 0.430 4.596 4.170 -0.007 0.000 0.296 4 I C -0.446 175.653 176.117 -0.029 0.000 0.987 4 I CA -0.643 60.636 61.300 -0.035 0.000 1.180 4 I CB 1.851 39.778 38.000 -0.123 0.000 1.340 4 I HN 0.392 nan 8.210 nan 0.000 0.455 5 L N 6.046 127.252 121.223 -0.028 0.000 2.349 5 L HA 0.437 4.773 4.340 -0.007 0.000 0.278 5 L C -0.669 176.161 176.870 -0.066 0.000 0.996 5 L CA -0.852 53.963 54.840 -0.042 0.000 0.825 5 L CB 1.537 43.577 42.059 -0.031 0.000 1.243 5 L HN 0.513 nan 8.230 nan 0.000 0.412 6 K N 6.125 126.482 120.400 -0.072 0.000 2.240 6 K HA 0.467 4.783 4.320 -0.007 0.000 0.271 6 K C -1.068 175.493 176.600 -0.066 0.000 1.018 6 K CA -0.415 55.825 56.287 -0.077 0.000 0.874 6 K CB 0.784 33.236 32.500 -0.079 0.000 1.098 6 K HN 0.428 nan 8.250 nan 0.000 0.458 7 I N 3.542 124.072 120.570 -0.067 0.000 2.312 7 I HA 0.175 4.341 4.170 -0.007 0.000 0.290 7 I C 0.408 176.533 176.117 0.014 0.000 1.008 7 I CA -0.515 60.729 61.300 -0.093 0.000 1.226 7 I CB 0.749 38.625 38.000 -0.206 0.000 1.371 7 I HN 0.731 nan 8.210 nan 0.000 0.468 8 S N 4.251 119.959 115.700 0.012 0.000 2.558 8 S HA 0.095 4.561 4.470 -0.007 0.000 0.287 8 S C 1.555 176.210 174.600 0.092 0.000 1.321 8 S CA 0.427 58.654 58.200 0.045 0.000 1.048 8 S CB 0.887 64.140 63.200 0.088 0.000 0.844 8 S HN 0.871 nan 8.310 nan 0.000 0.512 9 G N 3.179 112.051 108.800 0.121 0.000 2.443 9 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.219 9 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.219 9 G C 1.335 176.335 174.900 0.165 0.000 1.131 9 G CA 0.468 45.702 45.100 0.223 0.000 0.775 9 G HN 0.816 nan 8.290 nan 0.000 0.547 10 K N -0.406 119.977 120.400 -0.029 0.000 2.209 10 K HA -0.068 4.248 4.320 -0.007 0.000 0.204 10 K C 2.012 178.328 176.600 -0.473 0.000 1.048 10 K CA 0.857 57.056 56.287 -0.146 0.000 0.940 10 K CB -0.297 32.191 32.500 -0.020 0.000 0.729 10 K HN 0.377 nan 8.250 nan 0.000 0.451 11 F N 0.873 120.209 119.950 -1.023 0.000 2.192 11 F HA -0.211 4.312 4.527 -0.006 0.000 0.301 11 F C 1.157 176.516 175.800 -0.735 0.000 1.079 11 F CA 1.453 58.753 58.000 -1.168 0.000 1.303 11 F CB -0.089 38.244 39.000 -1.112 0.000 1.024 11 F HN -0.102 nan 8.300 nan 0.000 0.494 12 F N -0.050 119.833 119.950 -0.111 0.000 2.692 12 F HA 0.108 4.631 4.527 -0.007 0.000 0.303 12 F C 1.254 176.990 175.800 -0.106 0.000 1.114 12 F CA 0.020 57.967 58.000 -0.088 0.000 1.361 12 F CB -0.342 38.686 39.000 0.046 0.000 1.063 12 F HN -0.058 nan 8.300 nan 0.000 0.550 13 D N -0.655 119.726 120.400 -0.032 0.000 2.398 13 D HA 0.035 4.671 4.640 -0.007 0.000 0.210 13 D C 0.973 177.246 176.300 -0.045 0.000 1.094 13 D CA 0.304 54.302 54.000 -0.003 0.000 0.839 13 D CB 0.279 41.090 40.800 0.018 0.000 0.963 13 D HN 0.181 nan 8.370 nan 0.000 0.506 14 E N 0.913 121.035 120.200 -0.129 0.000 2.376 14 E HA 0.034 4.380 4.350 -0.007 0.000 0.254 14 E C 0.860 177.407 176.600 -0.088 0.000 1.213 14 E CA -0.118 56.213 56.400 -0.115 0.000 0.945 14 E CB 0.912 30.493 29.700 -0.199 0.000 1.057 14 E HN -0.065 nan 8.360 nan 0.000 0.479 15 D N 0.139 120.499 120.400 -0.066 0.000 2.219 15 D HA -0.077 4.559 4.640 -0.007 0.000 0.205 15 D C 0.517 176.786 176.300 -0.052 0.000 0.970 15 D CA 1.063 55.037 54.000 -0.043 0.000 0.851 15 D CB 0.178 40.960 40.800 -0.030 0.000 0.943 15 D HN 0.452 nan 8.370 nan 0.000 0.488 16 N N -1.494 117.151 118.700 -0.092 0.000 2.934 16 N HA 0.199 4.935 4.740 -0.007 0.000 0.253 16 N C -0.497 174.901 175.510 -0.188 0.000 1.466 16 N CA -0.615 52.381 53.050 -0.090 0.000 0.858 16 N CB 2.325 40.781 38.487 -0.051 0.000 1.459 16 N HN -0.158 nan 8.380 nan 0.000 0.532 17 V N -2.787 117.041 119.914 -0.143 0.000 2.838 17 V HA 0.313 4.429 4.120 -0.007 0.000 0.363 17 V C 0.147 176.225 176.094 -0.026 0.000 1.324 17 V CA -0.324 61.845 62.300 -0.217 0.000 1.220 17 V CB 0.001 31.771 31.823 -0.089 0.000 1.328 17 V HN 0.504 nan 8.190 nan 0.000 0.595 18 D N 1.837 122.222 120.400 -0.026 0.000 2.158 18 D HA -0.173 4.463 4.640 -0.007 0.000 0.197 18 D C 1.638 177.980 176.300 0.070 0.000 0.995 18 D CA 1.654 55.670 54.000 0.027 0.000 0.846 18 D CB -0.111 40.695 40.800 0.011 0.000 0.941 18 D HN 0.486 nan 8.370 nan 0.000 0.456 19 N N 0.375 119.130 118.700 0.091 0.000 2.588 19 N HA -0.086 4.650 4.740 -0.007 0.000 0.190 19 N C 1.743 177.371 175.510 0.198 0.000 1.094 19 N CA 0.124 53.271 53.050 0.161 0.000 0.921 19 N CB -0.183 38.451 38.487 0.245 0.000 0.959 19 N HN 0.346 nan 8.380 nan 0.000 0.448 20 L N 0.018 121.376 121.223 0.225 0.000 2.291 20 L HA 0.011 4.347 4.340 -0.007 0.000 0.214 20 L C 1.864 178.803 176.870 0.115 0.000 1.120 20 L CA 0.506 55.456 54.840 0.183 0.000 0.799 20 L CB -0.165 42.023 42.059 0.215 0.000 0.925 20 L HN 0.131 nan 8.230 nan 0.000 0.446 21 I N -1.075 119.554 120.570 0.099 0.000 2.252 21 I HA -0.219 3.947 4.170 -0.007 0.000 0.245 21 I C 2.357 178.510 176.117 0.060 0.000 1.102 21 I CA 0.901 62.245 61.300 0.073 0.000 1.385 21 I CB -0.215 37.821 38.000 0.060 0.000 1.064 21 I HN 0.005 nan 8.210 nan 0.000 0.414 22 V N 0.659 120.609 119.914 0.060 0.000 2.453 22 V HA -0.221 3.895 4.120 -0.007 0.000 0.247 22 V C 2.388 178.505 176.094 0.040 0.000 1.048 22 V CA 1.157 63.484 62.300 0.045 0.000 1.049 22 V CB -0.457 31.392 31.823 0.043 0.000 0.672 22 V HN 0.329 nan 8.190 nan 0.000 0.457 23 L N 0.854 122.104 121.223 0.045 0.000 2.043 23 L HA -0.228 4.108 4.340 -0.007 0.000 0.212 23 L C 2.564 179.453 176.870 0.030 0.000 1.075 23 L CA 2.332 57.187 54.840 0.024 0.000 0.752 23 L CB -0.760 41.303 42.059 0.008 0.000 0.891 23 L HN 0.276 nan 8.230 nan 0.000 0.432 24 R N -1.001 119.527 120.500 0.046 0.000 2.096 24 R HA -0.233 4.103 4.340 -0.007 0.000 0.235 24 R C 2.408 178.733 176.300 0.041 0.000 1.127 24 R CA 1.922 58.052 56.100 0.050 0.000 0.968 24 R CB -0.340 29.995 30.300 0.059 0.000 0.861 24 R HN 0.654 nan 8.270 nan 0.000 0.440 25 Q N -0.261 119.561 119.800 0.035 0.000 2.079 25 Q HA -0.099 4.237 4.340 -0.007 0.000 0.200 25 Q C 1.806 177.819 176.000 0.021 0.000 0.974 25 Q CA 1.924 57.744 55.803 0.029 0.000 0.840 25 Q CB 0.102 28.856 28.738 0.026 0.000 0.898 25 Q HN 0.331 nan 8.270 nan 0.000 0.430 26 S N 0.629 116.338 115.700 0.015 0.000 2.382 26 S HA -0.100 4.365 4.470 -0.007 0.000 0.228 26 S C 1.835 176.437 174.600 0.004 0.000 1.027 26 S CA 1.041 59.241 58.200 -0.001 0.000 0.991 26 S CB -0.171 63.023 63.200 -0.011 0.000 0.823 26 S HN 0.382 nan 8.310 nan 0.000 0.469 27 I N 1.394 121.978 120.570 0.022 0.000 2.252 27 I HA -0.183 3.983 4.170 -0.007 0.000 0.245 27 I C 2.323 178.470 176.117 0.050 0.000 1.102 27 I CA 1.116 62.440 61.300 0.041 0.000 1.385 27 I CB -0.286 37.747 38.000 0.054 0.000 1.064 27 I HN 0.231 nan 8.210 nan 0.000 0.414 28 K N 0.747 121.174 120.400 0.044 0.000 2.057 28 K HA -0.183 4.133 4.320 -0.007 0.000 0.207 28 K C 1.971 178.598 176.600 0.046 0.000 1.049 28 K CA 1.395 57.709 56.287 0.045 0.000 0.931 28 K CB -0.165 32.358 32.500 0.038 0.000 0.714 28 K HN 0.387 nan 8.250 nan 0.000 0.440 29 E N 1.044 121.265 120.200 0.035 0.000 2.047 29 E HA -0.135 4.211 4.350 -0.007 0.000 0.191 29 E C 2.140 178.767 176.600 0.046 0.000 0.987 29 E CA 0.821 57.240 56.400 0.031 0.000 0.799 29 E CB -0.060 29.647 29.700 0.010 0.000 0.752 29 E HN 0.185 nan 8.360 nan 0.000 0.449 30 L N 0.584 121.824 121.223 0.029 0.000 2.042 30 L HA -0.227 4.108 4.340 -0.007 0.000 0.210 30 L C 2.585 179.579 176.870 0.206 0.000 1.076 30 L CA 1.039 55.907 54.840 0.046 0.000 0.749 30 L CB -0.488 41.559 42.059 -0.020 0.000 0.893 30 L HN 0.178 nan 8.230 nan 0.000 0.432 31 A N -0.298 122.608 122.820 0.144 0.000 1.865 31 A HA -0.273 4.042 4.320 -0.007 0.000 0.217 31 A C 1.888 179.544 177.584 0.120 0.000 1.191 31 A CA 2.095 54.212 52.037 0.132 0.000 0.623 31 A CB -0.687 18.361 19.000 0.081 0.000 0.826 31 A HN 0.407 nan 8.150 nan 0.000 0.444 32 D N 0.042 120.500 120.400 0.097 0.000 2.384 32 D HA -0.076 4.559 4.640 -0.007 0.000 0.222 32 D C 0.264 176.628 176.300 0.106 0.000 0.976 32 D CA 0.656 54.703 54.000 0.079 0.000 0.915 32 D CB -0.180 40.655 40.800 0.059 0.000 0.896 32 D HN 0.408 nan 8.370 nan 0.000 0.523 33 N N -0.430 118.381 118.700 0.185 0.000 2.275 33 N HA 0.137 4.873 4.740 -0.007 0.000 0.236 33 N C 0.985 176.637 175.510 0.237 0.000 1.154 33 N CA 0.183 53.385 53.050 0.255 0.000 0.866 33 N CB 1.343 40.043 38.487 0.356 0.000 1.093 33 N HN 0.071 nan 8.380 nan 0.000 0.515 34 G N 0.692 109.557 108.800 0.108 0.000 2.160 34 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.244 34 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.244 34 G C -0.433 174.340 174.900 -0.212 0.000 1.022 34 G CA -0.148 44.908 45.100 -0.074 0.000 0.741 34 G HN 0.258 nan 8.290 nan 0.000 0.508 35 F N 0.149 120.122 119.950 0.037 0.000 2.469 35 F HA 0.666 5.190 4.527 -0.007 0.000 0.332 35 F C 0.902 176.743 175.800 0.069 0.000 1.103 35 F CA -0.902 57.133 58.000 0.059 0.000 0.979 35 F CB 1.468 40.504 39.000 0.059 0.000 1.137 35 F HN -0.078 nan 8.300 nan 0.000 0.463 36 R N 1.857 122.518 120.500 0.268 0.000 2.474 36 R HA 0.771 5.107 4.340 -0.007 0.000 0.295 36 R C -1.372 175.155 176.300 0.379 0.000 0.980 36 R CA -0.896 55.340 56.100 0.226 0.000 0.934 36 R CB 2.233 32.618 30.300 0.142 0.000 1.101 36 R HN 0.419 nan 8.270 nan 0.000 0.469 37 V N 1.351 121.477 119.914 0.353 0.000 2.604 37 V HA 0.596 4.712 4.120 -0.007 0.000 0.305 37 V C 0.193 176.590 176.094 0.505 0.000 1.043 37 V CA -0.740 61.782 62.300 0.370 0.000 0.888 37 V CB 2.120 34.068 31.823 0.208 0.000 0.995 37 V HN 0.958 nan 8.190 nan 0.000 0.429 38 G N 3.808 112.850 108.800 0.404 0.000 2.495 38 G HA2 0.812 4.768 3.960 -0.007 0.000 0.318 38 G HA3 0.812 4.768 3.960 -0.007 0.000 0.318 38 G C -1.231 173.762 174.900 0.154 0.000 1.257 38 G CA -0.543 44.779 45.100 0.371 0.000 0.962 38 G HN 0.577 nan 8.290 nan 0.000 0.483 39 I N 0.756 121.407 120.570 0.135 0.000 2.608 39 I HA 0.485 4.651 4.170 -0.007 0.000 0.295 39 I C -0.722 175.376 176.117 -0.033 0.000 1.049 39 I CA -1.161 60.157 61.300 0.030 0.000 1.063 39 I CB 2.605 40.624 38.000 0.031 0.000 1.248 39 I HN 0.094 nan 8.210 nan 0.000 0.424 40 V N 3.153 123.014 119.914 -0.089 0.000 2.531 40 V HA 0.476 4.592 4.120 -0.007 0.000 0.301 40 V C -0.092 175.933 176.094 -0.115 0.000 1.034 40 V CA -0.529 61.681 62.300 -0.150 0.000 0.865 40 V CB 2.131 33.825 31.823 -0.213 0.000 0.995 40 V HN 0.884 nan 8.190 nan 0.000 0.424 41 T N 1.429 115.901 114.554 -0.137 0.000 2.855 41 T HA 0.783 5.129 4.350 -0.007 0.000 0.281 41 T C 0.370 174.991 174.700 -0.132 0.000 1.007 41 T CA -0.254 61.792 62.100 -0.090 0.000 1.009 41 T CB 1.858 70.597 68.868 -0.214 0.000 0.983 41 T HN 0.879 nan 8.240 nan 0.000 0.455 42 G N 0.115 108.893 108.800 -0.036 0.000 2.543 42 G HA2 0.508 4.463 3.960 -0.007 0.000 0.290 42 G HA3 0.508 4.463 3.960 -0.007 0.000 0.290 42 G C 0.891 175.737 174.900 -0.090 0.000 1.310 42 G CA -0.522 44.547 45.100 -0.052 0.000 1.025 42 G HN 1.011 nan 8.290 nan 0.000 0.502 43 G N -1.491 107.275 108.800 -0.057 0.000 2.545 43 G HA2 0.440 4.396 3.960 -0.007 0.000 0.212 43 G HA3 0.440 4.396 3.960 -0.007 0.000 0.212 43 G C 1.159 176.061 174.900 0.003 0.000 1.144 43 G CA 0.979 46.047 45.100 -0.054 0.000 0.813 43 G HN 1.906 nan 8.290 nan 0.000 0.531 44 G N 0.039 108.866 108.800 0.044 0.000 2.641 44 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.254 44 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.254 44 G C 1.439 176.380 174.900 0.068 0.000 1.315 44 G CA 1.132 46.276 45.100 0.074 0.000 0.907 44 G HN 1.342 nan 8.290 nan 0.000 0.572 45 S N -1.767 113.978 115.700 0.074 0.000 2.419 45 S HA -0.119 4.347 4.470 -0.007 0.000 0.235 45 S C 2.215 176.874 174.600 0.097 0.000 1.019 45 S CA 2.586 60.830 58.200 0.073 0.000 0.982 45 S CB -0.641 62.597 63.200 0.063 0.000 0.789 45 S HN 1.167 nan 8.310 nan 0.000 0.490 46 T N 2.563 117.183 114.554 0.111 0.000 2.746 46 T HA 0.079 4.425 4.350 -0.007 0.000 0.267 46 T C 2.232 177.061 174.700 0.214 0.000 1.039 46 T CA 1.413 63.616 62.100 0.172 0.000 1.142 46 T CB -0.814 68.121 68.868 0.113 0.000 0.866 46 T HN 0.658 nan 8.240 nan 0.000 0.444 47 A N 1.895 124.785 122.820 0.116 0.000 1.873 47 A HA -0.102 4.214 4.320 -0.007 0.000 0.215 47 A C 2.381 180.043 177.584 0.130 0.000 1.186 47 A CA 1.292 53.393 52.037 0.106 0.000 0.616 47 A CB -0.471 18.555 19.000 0.044 0.000 0.823 47 A HN 0.410 nan 8.150 nan 0.000 0.442 48 R N -0.894 119.664 120.500 0.098 0.000 2.081 48 R HA -0.131 4.205 4.340 -0.007 0.000 0.235 48 R C 2.530 178.879 176.300 0.081 0.000 1.131 48 R CA 1.492 57.639 56.100 0.078 0.000 0.960 48 R CB -0.369 29.965 30.300 0.057 0.000 0.856 48 R HN 0.587 nan 8.270 nan 0.000 0.436 49 R N 0.228 120.784 120.500 0.093 0.000 2.066 49 R HA -0.166 4.170 4.340 -0.007 0.000 0.232 49 R C 1.781 178.078 176.300 -0.006 0.000 1.131 49 R CA 1.583 57.701 56.100 0.029 0.000 0.955 49 R CB -0.245 30.056 30.300 0.002 0.000 0.851 49 R HN 0.214 nan 8.270 nan 0.000 0.432 50 Y N 0.719 121.037 120.300 0.030 0.000 2.242 50 Y HA -0.110 4.436 4.550 -0.006 0.000 0.291 50 Y C 2.204 178.128 175.900 0.040 0.000 1.137 50 Y CA 1.387 59.508 58.100 0.035 0.000 1.181 50 Y CB -0.107 38.380 38.460 0.046 0.000 0.989 50 Y HN 0.040 nan 8.280 nan 0.000 0.527 51 I N 0.034 120.715 120.570 0.185 0.000 2.179 51 I HA -0.341 3.825 4.170 -0.007 0.000 0.242 51 I C 2.543 178.705 176.117 0.075 0.000 1.088 51 I CA 1.589 62.961 61.300 0.121 0.000 1.357 51 I CB -0.376 37.681 38.000 0.095 0.000 1.051 51 I HN 0.126 nan 8.210 nan 0.000 0.409 52 K N 0.989 121.420 120.400 0.050 0.000 2.063 52 K HA -0.251 4.065 4.320 -0.007 0.000 0.208 52 K C 2.246 178.852 176.600 0.010 0.000 1.048 52 K CA 1.621 57.922 56.287 0.024 0.000 0.928 52 K CB -0.165 32.341 32.500 0.010 0.000 0.713 52 K HN 0.115 nan 8.250 nan 0.000 0.442 53 L N 1.127 122.344 121.223 -0.011 0.000 2.017 53 L HA -0.083 4.253 4.340 -0.007 0.000 0.208 53 L C 2.267 179.139 176.870 0.003 0.000 1.073 53 L CA 2.212 57.033 54.840 -0.032 0.000 0.745 53 L CB -0.953 41.045 42.059 -0.103 0.000 0.894 53 L HN 0.244 nan 8.230 nan 0.000 0.432 54 A N -0.338 122.506 122.820 0.039 0.000 1.902 54 A HA -0.249 4.067 4.320 -0.007 0.000 0.217 54 A C 2.553 180.167 177.584 0.050 0.000 1.181 54 A CA 1.775 53.847 52.037 0.059 0.000 0.623 54 A CB -0.684 18.379 19.000 0.106 0.000 0.818 54 A HN 0.538 nan 8.150 nan 0.000 0.443 55 R N -0.000 120.529 120.500 0.050 0.000 2.096 55 R HA -0.156 4.180 4.340 -0.007 0.000 0.235 55 R C 1.869 178.185 176.300 0.028 0.000 1.127 55 R CA 1.741 57.867 56.100 0.043 0.000 0.968 55 R CB -0.297 30.027 30.300 0.040 0.000 0.861 55 R HN 0.666 nan 8.270 nan 0.000 0.440 56 E N 0.459 120.670 120.200 0.018 0.000 2.204 56 E HA -0.166 4.180 4.350 -0.007 0.000 0.195 56 E C 1.633 178.238 176.600 0.008 0.000 0.990 56 E CA 1.398 57.803 56.400 0.009 0.000 0.821 56 E CB -0.109 29.591 29.700 0.000 0.000 0.750 56 E HN 0.623 nan 8.360 nan 0.000 0.477 57 I N -3.842 116.734 120.570 0.010 0.000 3.861 57 I HA 0.373 4.539 4.170 -0.007 0.000 0.329 57 I C 1.090 177.213 176.117 0.010 0.000 1.321 57 I CA 0.368 61.672 61.300 0.006 0.000 1.126 57 I CB 0.257 38.258 38.000 0.002 0.000 1.018 57 I HN 0.075 nan 8.210 nan 0.000 0.407 58 G N 1.742 110.553 108.800 0.018 0.000 2.157 58 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.248 58 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.248 58 G C 0.188 175.109 174.900 0.034 0.000 0.979 58 G CA -0.120 44.993 45.100 0.023 0.000 0.650 58 G HN 0.335 nan 8.290 nan 0.000 0.529 59 I N 1.941 122.536 120.570 0.042 0.000 2.775 59 I HA 0.257 4.423 4.170 -0.007 0.000 0.290 59 I C 1.684 177.870 176.117 0.115 0.000 1.203 59 I CA 0.701 62.040 61.300 0.066 0.000 1.433 59 I CB -0.249 37.803 38.000 0.085 0.000 1.354 59 I HN 0.215 nan 8.210 nan 0.000 0.579 60 G N 4.190 113.101 108.800 0.185 0.000 2.569 60 G HA2 0.070 4.026 3.960 -0.007 0.000 0.249 60 G HA3 0.070 4.026 3.960 -0.007 0.000 0.249 60 G C 0.844 175.853 174.900 0.182 0.000 1.216 60 G CA -0.265 44.957 45.100 0.202 0.000 0.845 60 G HN 0.768 nan 8.290 nan 0.000 0.568 61 E N 0.842 121.100 120.200 0.096 0.000 2.097 61 E HA -0.185 4.161 4.350 -0.007 0.000 0.196 61 E C 2.708 179.308 176.600 0.001 0.000 1.000 61 E CA 2.088 58.516 56.400 0.047 0.000 0.804 61 E CB -0.258 29.455 29.700 0.022 0.000 0.740 61 E HN 0.526 nan 8.360 nan 0.000 0.454 62 A N -0.566 122.208 122.820 -0.077 0.000 1.902 62 A HA -0.197 4.119 4.320 -0.007 0.000 0.217 62 A C 2.011 179.432 177.584 -0.272 0.000 1.181 62 A CA 1.707 53.605 52.037 -0.231 0.000 0.623 62 A CB -0.963 17.794 19.000 -0.405 0.000 0.818 62 A HN 0.428 nan 8.150 nan 0.000 0.443 63 Y N 0.107 120.435 120.300 0.046 0.000 2.293 63 Y HA -0.049 4.496 4.550 -0.007 0.000 0.291 63 Y C 2.174 178.117 175.900 0.071 0.000 1.137 63 Y CA 1.019 59.158 58.100 0.065 0.000 1.202 63 Y CB -0.501 37.998 38.460 0.064 0.000 0.990 63 Y HN 0.165 nan 8.280 nan 0.000 0.537 64 L N -0.396 120.930 121.223 0.172 0.000 2.046 64 L HA -0.238 4.098 4.340 -0.007 0.000 0.208 64 L C 1.883 178.803 176.870 0.084 0.000 1.077 64 L CA 1.399 56.315 54.840 0.127 0.000 0.747 64 L CB -0.496 41.619 42.059 0.093 0.000 0.896 64 L HN 0.191 nan 8.230 nan 0.000 0.432 65 D N -0.049 120.372 120.400 0.035 0.000 2.144 65 D HA -0.140 4.496 4.640 -0.007 0.000 0.199 65 D C 2.178 178.476 176.300 -0.004 0.000 0.984 65 D CA 0.968 54.967 54.000 -0.002 0.000 0.834 65 D CB 0.035 40.812 40.800 -0.039 0.000 0.955 65 D HN 0.108 nan 8.370 nan 0.000 0.465 66 L N 0.464 121.701 121.223 0.022 0.000 2.141 66 L HA -0.066 4.269 4.340 -0.007 0.000 0.209 66 L C 2.325 179.283 176.870 0.148 0.000 1.094 66 L CA 0.994 55.863 54.840 0.049 0.000 0.763 66 L CB -0.596 41.546 42.059 0.138 0.000 0.908 66 L HN 0.066 nan 8.230 nan 0.000 0.437 67 L N -1.716 119.614 121.223 0.179 0.000 2.156 67 L HA -0.045 4.291 4.340 -0.007 0.000 0.208 67 L C 2.410 179.345 176.870 0.108 0.000 1.095 67 L CA 0.972 55.926 54.840 0.191 0.000 0.770 67 L CB -0.950 41.224 42.059 0.192 0.000 0.914 67 L HN 0.351 nan 8.230 nan 0.000 0.439 68 G N 0.160 108.997 108.800 0.062 0.000 2.408 68 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.217 68 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.217 68 G C 1.598 176.475 174.900 -0.038 0.000 1.150 68 G CA 0.395 45.505 45.100 0.017 0.000 0.776 68 G HN 0.234 nan 8.290 nan 0.000 0.542 69 I N -0.960 119.561 120.570 -0.081 0.000 2.202 69 I HA -0.124 4.042 4.170 -0.007 0.000 0.242 69 I C 2.545 178.538 176.117 -0.208 0.000 1.091 69 I CA 0.900 62.079 61.300 -0.202 0.000 1.368 69 I CB -0.209 37.608 38.000 -0.305 0.000 1.058 69 I HN 0.252 nan 8.210 nan 0.000 0.410 70 W N 0.635 121.896 121.300 -0.065 0.000 2.374 70 W HA -0.164 4.491 4.660 -0.008 0.000 0.288 70 W C 2.683 179.127 176.519 -0.125 0.000 1.218 70 W CA 0.931 58.228 57.345 -0.079 0.000 1.245 70 W CB -0.234 29.174 29.460 -0.086 0.000 1.126 70 W HN 0.099 nan 8.180 nan 0.000 0.545 71 A N 0.205 123.057 122.820 0.053 0.000 1.898 71 A HA -0.239 4.077 4.320 -0.007 0.000 0.216 71 A C 2.064 179.595 177.584 -0.090 0.000 1.181 71 A CA 2.256 54.266 52.037 -0.045 0.000 0.620 71 A CB -1.330 17.643 19.000 -0.046 0.000 0.819 71 A HN 0.257 nan 8.150 nan 0.000 0.442 72 S N -0.128 115.503 115.700 -0.116 0.000 2.399 72 S HA -0.172 4.294 4.470 -0.007 0.000 0.231 72 S C 1.958 176.432 174.600 -0.210 0.000 1.022 72 S CA 1.232 59.315 58.200 -0.194 0.000 0.983 72 S CB -0.438 62.642 63.200 -0.199 0.000 0.803 72 S HN 0.607 nan 8.310 nan 0.000 0.480 73 R N 0.107 120.535 120.500 -0.120 0.000 2.115 73 R HA 0.149 4.485 4.340 -0.007 0.000 0.226 73 R C 2.287 178.620 176.300 0.054 0.000 1.100 73 R CA 1.036 57.100 56.100 -0.060 0.000 0.980 73 R CB -0.544 29.799 30.300 0.072 0.000 0.875 73 R HN 0.381 nan 8.270 nan 0.000 0.445 74 L N 1.459 122.716 121.223 0.056 0.000 2.046 74 L HA -0.139 4.197 4.340 -0.007 0.000 0.208 74 L C 1.134 177.943 176.870 -0.102 0.000 1.077 74 L CA 1.852 56.718 54.840 0.043 0.000 0.747 74 L CB -0.595 41.456 42.059 -0.013 0.000 0.896 74 L HN 0.128 nan 8.230 nan 0.000 0.432 75 N N -0.658 117.863 118.700 -0.299 0.000 2.223 75 N HA -0.134 4.602 4.740 -0.007 0.000 0.185 75 N C 1.806 177.041 175.510 -0.458 0.000 1.016 75 N CA 0.948 53.614 53.050 -0.641 0.000 0.863 75 N CB -0.202 37.485 38.487 -1.333 0.000 0.983 75 N HN 0.510 nan 8.380 nan 0.000 0.429 76 A N 0.384 122.993 122.820 -0.351 0.000 1.930 76 A HA -0.128 4.188 4.320 -0.007 0.000 0.217 76 A C 1.615 178.960 177.584 -0.398 0.000 1.175 76 A CA 1.052 52.890 52.037 -0.332 0.000 0.627 76 A CB -0.726 18.054 19.000 -0.367 0.000 0.815 76 A HN 0.296 nan 8.150 nan 0.000 0.443 77 Y N -0.797 119.288 120.300 -0.359 0.000 2.242 77 Y HA -0.125 4.420 4.550 -0.008 0.000 0.291 77 Y C 2.211 177.657 175.900 -0.756 0.000 1.137 77 Y CA 1.334 59.023 58.100 -0.686 0.000 1.181 77 Y CB -0.380 37.688 38.460 -0.653 0.000 0.989 77 Y HN 0.349 nan 8.280 nan 0.000 0.527 78 L N -0.697 120.413 121.223 -0.188 0.000 2.017 78 L HA -0.160 4.176 4.340 -0.007 0.000 0.208 78 L C 2.154 179.074 176.870 0.083 0.000 1.073 78 L CA 1.577 56.429 54.840 0.019 0.000 0.745 78 L CB -0.982 41.151 42.059 0.123 0.000 0.894 78 L HN 0.030 nan 8.230 nan 0.000 0.432 79 V N -0.304 119.652 119.914 0.071 0.000 2.343 79 V HA -0.336 3.780 4.120 -0.007 0.000 0.247 79 V C 2.623 178.752 176.094 0.059 0.000 1.051 79 V CA 2.196 64.564 62.300 0.114 0.000 1.036 79 V CB -0.597 31.293 31.823 0.111 0.000 0.654 79 V HN 0.618 nan 8.190 nan 0.000 0.451 80 M N -0.622 118.946 119.600 -0.052 0.000 2.117 80 M HA -0.194 4.282 4.480 -0.007 0.000 0.262 80 M C 2.163 178.566 176.300 0.170 0.000 1.065 80 M CA 2.156 57.447 55.300 -0.016 0.000 1.114 80 M CB -0.269 32.226 32.600 -0.174 0.000 1.361 80 M HN 0.338 nan 8.290 nan 0.000 0.408 81 F N -0.098 119.906 119.950 0.091 0.000 2.269 81 F HA -0.196 4.327 4.527 -0.008 0.000 0.301 81 F C 2.747 178.592 175.800 0.076 0.000 1.082 81 F CA 0.818 58.870 58.000 0.086 0.000 1.360 81 F CB -0.388 38.672 39.000 0.100 0.000 1.041 81 F HN 0.408 nan 8.300 nan 0.000 0.512 82 S N 0.220 116.079 115.700 0.265 0.000 2.461 82 S HA -0.046 4.419 4.470 -0.007 0.000 0.228 82 S C 1.391 176.075 174.600 0.139 0.000 1.005 82 S CA 0.512 58.821 58.200 0.182 0.000 0.942 82 S CB -0.559 62.741 63.200 0.167 0.000 0.776 82 S HN 0.432 nan 8.310 nan 0.000 0.514 83 L N 0.956 122.262 121.223 0.138 0.000 2.628 83 L HA 0.241 4.577 4.340 -0.007 0.000 0.229 83 L C 0.459 177.391 176.870 0.103 0.000 1.137 83 L CA -0.300 54.605 54.840 0.108 0.000 0.909 83 L CB -0.399 41.718 42.059 0.097 0.000 1.137 83 L HN 0.294 nan 8.230 nan 0.000 0.470 84 Q N 0.889 120.760 119.800 0.119 0.000 2.748 84 Q HA -0.243 4.093 4.340 -0.007 0.000 0.385 84 Q C 0.260 176.301 176.000 0.069 0.000 1.156 84 Q CA 1.178 57.039 55.803 0.096 0.000 1.143 84 Q CB 0.148 28.932 28.738 0.077 0.000 1.138 84 Q HN 0.254 nan 8.270 nan 0.000 0.445 85 D N -0.358 120.078 120.400 0.060 0.000 2.235 85 D HA -0.241 4.395 4.640 -0.007 0.000 0.173 85 D C 0.531 176.863 176.300 0.054 0.000 1.522 85 D CA 1.817 55.847 54.000 0.050 0.000 1.559 85 D CB -0.930 39.894 40.800 0.041 0.000 1.362 85 D HN 0.495 nan 8.370 nan 0.000 0.511 86 L N -0.506 120.755 121.223 0.063 0.000 2.477 86 L HA 0.449 4.785 4.340 -0.007 0.000 0.220 86 L C 1.054 177.969 176.870 0.076 0.000 1.106 86 L CA 0.789 55.667 54.840 0.063 0.000 0.851 86 L CB -0.023 42.076 42.059 0.065 0.000 0.994 86 L HN 0.178 nan 8.230 nan 0.000 0.462 87 A N -1.236 121.637 122.820 0.089 0.000 2.337 87 A HA 0.409 4.725 4.320 -0.007 0.000 0.331 87 A C -1.420 176.237 177.584 0.122 0.000 1.137 87 A CA -0.386 51.717 52.037 0.111 0.000 0.807 87 A CB 0.612 19.675 19.000 0.106 0.000 1.250 87 A HN 0.113 nan 8.150 nan 0.000 0.468 88 Y N 2.838 123.145 120.300 0.011 0.000 2.436 88 Y HA 0.283 4.829 4.550 -0.007 0.000 0.336 88 Y C 0.451 176.363 175.900 0.020 0.000 1.049 88 Y CA -0.945 57.130 58.100 -0.042 0.000 1.294 88 Y CB 0.614 39.003 38.460 -0.118 0.000 1.179 88 Y HN 0.525 nan 8.280 nan 0.000 0.520 89 M N 8.147 127.496 119.600 -0.419 0.000 3.705 89 M HA 0.047 4.522 4.480 -0.007 0.000 0.191 89 M C -0.595 175.547 176.300 -0.262 0.000 1.570 89 M CA 0.796 55.958 55.300 -0.229 0.000 1.714 89 M CB -2.024 30.524 32.600 -0.087 0.000 1.148 89 M HN 0.661 nan 8.290 nan 0.000 0.547 90 H N -0.450 118.406 119.070 -0.356 0.000 3.087 90 H HA 0.333 4.886 4.556 -0.004 0.000 0.348 90 H C -1.946 173.350 175.328 -0.053 0.000 1.092 90 H CA -0.381 55.564 56.048 -0.171 0.000 1.285 90 H CB 1.850 31.477 29.762 -0.224 0.000 1.875 90 H HN 0.022 nan 8.280 nan 0.000 0.512 91 V N 7.832 127.347 119.914 -0.665 0.000 2.318 91 V HA 0.218 4.334 4.120 -0.007 0.000 0.271 91 V C -1.922 173.871 176.094 -0.501 0.000 1.030 91 V CA -1.321 60.654 62.300 -0.542 0.000 0.844 91 V CB 0.882 32.224 31.823 -0.801 0.000 1.015 91 V HN 0.568 nan 8.190 nan 0.000 0.460 92 P HA 0.120 nan 4.420 nan 0.000 0.269 92 P C -0.277 177.116 177.300 0.154 0.000 1.209 92 P CA -0.020 63.170 63.100 0.151 0.000 0.776 92 P CB 1.017 32.928 31.700 0.352 0.000 0.876 93 Q N 0.231 120.096 119.800 0.107 0.000 2.247 93 Q HA 0.159 4.495 4.340 -0.007 0.000 0.211 93 Q C 0.436 176.436 176.000 0.001 0.000 0.861 93 Q CA 0.032 55.884 55.803 0.082 0.000 0.949 93 Q CB 0.453 29.191 28.738 -0.002 0.000 1.115 93 Q HN 0.617 nan 8.270 nan 0.000 0.507 94 S N -1.369 114.111 115.700 -0.367 0.000 2.596 94 S HA 0.272 4.737 4.470 -0.007 0.000 0.270 94 S C 0.141 173.983 174.600 -1.264 0.000 1.155 94 S CA -0.803 56.849 58.200 -0.913 0.000 0.827 94 S CB 1.105 64.089 63.200 -0.361 0.000 1.130 94 S HN 0.071 nan 8.310 nan 0.000 0.467 95 L N 1.403 121.889 121.223 -1.229 0.000 2.083 95 L HA 0.048 4.384 4.340 -0.007 0.000 0.209 95 L C 2.333 179.096 176.870 -0.180 0.000 1.083 95 L CA 2.028 56.518 54.840 -0.582 0.000 0.752 95 L CB -0.920 40.972 42.059 -0.277 0.000 0.899 95 L HN 0.905 nan 8.230 nan 0.000 0.433 96 E N -0.545 119.548 120.200 -0.179 0.000 2.077 96 E HA -0.239 4.107 4.350 -0.007 0.000 0.193 96 E C 2.010 178.601 176.600 -0.015 0.000 0.989 96 E CA 1.561 57.922 56.400 -0.065 0.000 0.800 96 E CB -0.171 29.490 29.700 -0.065 0.000 0.746 96 E HN 0.641 nan 8.360 nan 0.000 0.452 97 E N 0.069 120.258 120.200 -0.019 0.000 2.204 97 E HA -0.153 4.193 4.350 -0.007 0.000 0.194 97 E C 1.813 178.493 176.600 0.133 0.000 0.989 97 E CA 0.469 56.915 56.400 0.077 0.000 0.824 97 E CB -0.114 29.672 29.700 0.145 0.000 0.756 97 E HN 0.210 nan 8.360 nan 0.000 0.477 98 F N 1.511 121.469 119.950 0.013 0.000 2.146 98 F HA -0.129 4.396 4.527 -0.004 0.000 0.298 98 F C 1.966 177.846 175.800 0.134 0.000 1.096 98 F CA 1.073 59.136 58.000 0.105 0.000 1.275 98 F CB -0.056 38.990 39.000 0.076 0.000 1.008 98 F HN -0.117 nan 8.300 nan 0.000 0.480 99 I N 0.150 120.752 120.570 0.053 0.000 2.226 99 I HA -0.332 3.834 4.170 -0.007 0.000 0.245 99 I C 2.591 178.679 176.117 -0.049 0.000 1.100 99 I CA 1.710 63.019 61.300 0.015 0.000 1.374 99 I CB -0.561 37.476 38.000 0.063 0.000 1.057 99 I HN 0.307 nan 8.210 nan 0.000 0.413 100 Q N 0.637 120.414 119.800 -0.039 0.000 2.046 100 Q HA -0.239 4.097 4.340 -0.007 0.000 0.200 100 Q C 1.674 177.630 176.000 -0.073 0.000 0.975 100 Q CA 1.874 57.641 55.803 -0.060 0.000 0.836 100 Q CB 0.103 28.832 28.738 -0.014 0.000 0.896 100 Q HN 0.454 nan 8.270 nan 0.000 0.428 101 D N -0.200 120.181 120.400 -0.031 0.000 2.117 101 D HA -0.187 4.449 4.640 -0.007 0.000 0.198 101 D C 1.309 177.563 176.300 -0.076 0.000 0.982 101 D CA 0.708 54.674 54.000 -0.057 0.000 0.828 101 D CB -0.683 40.206 40.800 0.149 0.000 0.967 101 D HN 0.466 nan 8.370 nan 0.000 0.464 102 W N 1.491 122.499 121.300 -0.487 0.000 2.424 102 W HA -0.149 4.507 4.660 -0.006 0.000 0.264 102 W C 1.810 178.174 176.519 -0.258 0.000 1.229 102 W CA 0.850 57.921 57.345 -0.457 0.000 1.208 102 W CB 0.067 29.119 29.460 -0.681 0.000 1.127 102 W HN -0.073 nan 8.180 nan 0.000 0.588 103 S N -0.148 115.418 115.700 -0.223 0.000 2.507 103 S HA -0.179 4.287 4.470 -0.007 0.000 0.235 103 S C 0.893 175.191 174.600 -0.504 0.000 0.988 103 S CA 1.069 59.056 58.200 -0.354 0.000 0.944 103 S CB -0.389 62.586 63.200 -0.376 0.000 0.762 103 S HN 0.402 nan 8.310 nan 0.000 0.526 104 H N -0.119 118.698 119.070 -0.422 0.000 2.539 104 H HA 0.341 4.894 4.556 -0.006 0.000 0.267 104 H C 1.712 176.857 175.328 -0.306 0.000 0.982 104 H CA 0.329 56.157 56.048 -0.366 0.000 1.146 104 H CB -0.246 29.223 29.762 -0.488 0.000 1.382 104 H HN 0.391 nan 8.280 nan 0.000 0.577 105 G N 0.322 108.922 108.800 -0.333 0.000 2.166 105 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.260 105 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.260 105 G C 0.292 175.025 174.900 -0.280 0.000 0.986 105 G CA 0.557 45.447 45.100 -0.351 0.000 0.683 105 G HN 0.421 nan 8.290 nan 0.000 0.527 106 K N -0.961 119.303 120.400 -0.226 0.000 2.280 106 K HA 0.682 4.997 4.320 -0.007 0.000 0.234 106 K C 0.537 177.083 176.600 -0.091 0.000 1.028 106 K CA -1.030 55.201 56.287 -0.093 0.000 0.882 106 K CB 2.018 34.545 32.500 0.044 0.000 1.194 106 K HN -0.001 nan 8.250 nan 0.000 0.458 107 V N 1.714 121.652 119.914 0.041 0.000 2.740 107 V HA 0.068 4.184 4.120 -0.007 0.000 0.303 107 V C -0.263 175.973 176.094 0.237 0.000 1.054 107 V CA -0.072 62.322 62.300 0.157 0.000 1.106 107 V CB 1.080 32.991 31.823 0.147 0.000 0.957 107 V HN 0.351 nan 8.190 nan 0.000 0.486 108 V N 5.241 125.388 119.914 0.389 0.000 2.531 108 V HA 0.460 4.576 4.120 -0.007 0.000 0.301 108 V C -0.343 175.947 176.094 0.326 0.000 1.034 108 V CA -0.539 61.995 62.300 0.390 0.000 0.865 108 V CB 2.068 34.194 31.823 0.506 0.000 0.995 108 V HN 0.604 nan 8.190 nan 0.000 0.424 109 V N 3.532 123.551 119.914 0.176 0.000 2.513 109 V HA 0.792 4.908 4.120 -0.007 0.000 0.299 109 V C 0.078 176.169 176.094 -0.006 0.000 1.035 109 V CA -0.249 62.084 62.300 0.055 0.000 0.889 109 V CB 1.795 33.593 31.823 -0.042 0.000 0.988 109 V HN 0.945 nan 8.190 nan 0.000 0.440 110 T N 2.439 116.965 114.554 -0.047 0.000 2.864 110 T HA 0.760 5.106 4.350 -0.007 0.000 0.299 110 T C 0.171 174.735 174.700 -0.226 0.000 1.166 110 T CA 0.344 62.385 62.100 -0.098 0.000 1.007 110 T CB 1.902 70.798 68.868 0.047 0.000 1.219 110 T HN 0.932 nan 8.240 nan 0.000 0.506 111 G N 0.701 109.339 108.800 -0.270 0.000 3.019 111 G HA2 0.682 4.638 3.960 -0.007 0.000 0.152 111 G HA3 0.682 4.638 3.960 -0.007 0.000 0.152 111 G C 0.496 175.116 174.900 -0.468 0.000 1.320 111 G CA -0.143 44.765 45.100 -0.320 0.000 1.013 111 G HN 0.991 nan 8.290 nan 0.000 0.593 112 G N -1.792 106.762 108.800 -0.410 0.000 2.580 112 G HA2 0.439 4.395 3.960 -0.007 0.000 0.278 112 G HA3 0.439 4.395 3.960 -0.007 0.000 0.278 112 G C -0.312 174.376 174.900 -0.353 0.000 1.212 112 G CA -0.205 44.614 45.100 -0.469 0.000 0.939 112 G HN 0.209 nan 8.290 nan 0.000 0.513 113 F N -1.524 118.320 119.950 -0.176 0.000 2.495 113 F HA 0.377 4.901 4.527 -0.006 0.000 0.272 113 F C 0.997 176.709 175.800 -0.148 0.000 0.919 113 F CA -0.038 57.867 58.000 -0.158 0.000 1.178 113 F CB 0.022 38.953 39.000 -0.116 0.000 1.030 113 F HN 0.380 nan 8.300 nan 0.000 0.777 114 Q N 0.790 120.641 119.800 0.085 0.000 2.359 114 Q HA 0.401 4.737 4.340 -0.007 0.000 0.274 114 Q C -2.874 173.104 176.000 -0.037 0.000 1.074 114 Q CA -2.112 53.696 55.803 0.008 0.000 0.810 114 Q CB 2.804 31.559 28.738 0.028 0.000 1.342 114 Q HN -0.157 nan 8.270 nan 0.000 0.427 115 P HA 0.092 nan 4.420 nan 0.000 0.269 115 P C 0.146 177.417 177.300 -0.049 0.000 1.217 115 P CA 1.369 64.430 63.100 -0.066 0.000 0.783 115 P CB 0.453 32.100 31.700 -0.089 0.000 0.898 116 G N -0.208 108.565 108.800 -0.045 0.000 2.175 116 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.244 116 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.244 116 G C -0.098 174.781 174.900 -0.034 0.000 0.982 116 G CA 0.356 45.434 45.100 -0.035 0.000 0.641 116 G HN 0.801 nan 8.290 nan 0.000 0.527 117 Q N -0.620 119.154 119.800 -0.044 0.000 2.615 117 Q HA 0.771 5.107 4.340 -0.007 0.000 0.298 117 Q C -0.148 175.812 176.000 -0.067 0.000 1.023 117 Q CA -0.248 55.525 55.803 -0.050 0.000 0.768 117 Q CB 1.385 30.094 28.738 -0.049 0.000 1.500 117 Q HN 0.857 nan 8.270 nan 0.000 0.441 118 S N -0.845 114.810 115.700 -0.074 0.000 2.747 118 S HA 0.341 4.806 4.470 -0.007 0.000 0.300 118 S C 0.877 175.399 174.600 -0.130 0.000 1.121 118 S CA 0.084 58.233 58.200 -0.086 0.000 0.995 118 S CB 1.131 64.294 63.200 -0.062 0.000 1.113 118 S HN 0.816 nan 8.310 nan 0.000 0.547 119 T N -2.273 112.195 114.554 -0.143 0.000 3.113 119 T HA 0.112 4.458 4.350 -0.007 0.000 0.263 119 T C 1.715 176.311 174.700 -0.175 0.000 1.143 119 T CA 0.654 62.634 62.100 -0.201 0.000 1.090 119 T CB -0.720 68.034 68.868 -0.189 0.000 0.922 119 T HN 0.819 nan 8.240 nan 0.000 0.521 120 A N 1.597 124.344 122.820 -0.121 0.000 1.897 120 A HA 0.448 4.764 4.320 -0.007 0.000 0.215 120 A C 2.776 180.293 177.584 -0.111 0.000 1.181 120 A CA 1.329 53.305 52.037 -0.101 0.000 0.620 120 A CB -1.261 17.698 19.000 -0.067 0.000 0.821 120 A HN 0.671 nan 8.150 nan 0.000 0.443 121 A N -0.412 122.344 122.820 -0.108 0.000 1.898 121 A HA 0.016 4.332 4.320 -0.007 0.000 0.216 121 A C 2.221 179.729 177.584 -0.126 0.000 1.181 121 A CA 1.723 53.703 52.037 -0.095 0.000 0.620 121 A CB -0.977 17.979 19.000 -0.073 0.000 0.819 121 A HN 0.353 nan 8.150 nan 0.000 0.442 122 V N 0.031 119.823 119.914 -0.203 0.000 2.255 122 V HA -0.307 3.809 4.120 -0.007 0.000 0.247 122 V C 3.082 179.004 176.094 -0.287 0.000 1.051 122 V CA 2.144 64.249 62.300 -0.326 0.000 1.018 122 V CB -1.327 30.113 31.823 -0.637 0.000 0.641 122 V HN 0.622 nan 8.190 nan 0.000 0.445 123 A N -0.312 122.351 122.820 -0.261 0.000 1.978 123 A HA -0.151 4.165 4.320 -0.007 0.000 0.220 123 A C 2.369 179.833 177.584 -0.200 0.000 1.170 123 A CA 2.289 54.185 52.037 -0.236 0.000 0.636 123 A CB -0.687 18.207 19.000 -0.177 0.000 0.810 123 A HN 0.610 nan 8.150 nan 0.000 0.448 124 A N -0.338 122.391 122.820 -0.152 0.000 1.872 124 A HA 0.056 4.372 4.320 -0.007 0.000 0.214 124 A C 2.143 179.653 177.584 -0.123 0.000 1.187 124 A CA 1.267 53.233 52.037 -0.118 0.000 0.614 124 A CB -0.612 18.337 19.000 -0.084 0.000 0.826 124 A HN 0.442 nan 8.150 nan 0.000 0.442 125 L N -0.461 120.699 121.223 -0.106 0.000 2.013 125 L HA -0.206 4.130 4.340 -0.007 0.000 0.212 125 L C 2.517 179.299 176.870 -0.147 0.000 1.073 125 L CA 1.334 56.129 54.840 -0.076 0.000 0.753 125 L CB -0.520 41.547 42.059 0.013 0.000 0.890 125 L HN 0.260 nan 8.230 nan 0.000 0.432 126 V N -0.387 119.363 119.914 -0.273 0.000 2.515 126 V HA -0.227 3.889 4.120 -0.007 0.000 0.250 126 V C 2.590 178.414 176.094 -0.450 0.000 1.058 126 V CA 1.600 63.553 62.300 -0.578 0.000 1.064 126 V CB -0.383 30.873 31.823 -0.946 0.000 0.675 126 V HN 0.476 nan 8.190 nan 0.000 0.461 127 A N -0.434 122.209 122.820 -0.294 0.000 1.929 127 A HA -0.226 4.090 4.320 -0.007 0.000 0.216 127 A C 2.248 179.744 177.584 -0.146 0.000 1.176 127 A CA 1.753 53.663 52.037 -0.211 0.000 0.628 127 A CB -0.407 18.508 19.000 -0.141 0.000 0.816 127 A HN 0.626 nan 8.150 nan 0.000 0.444 128 E N 0.103 120.231 120.200 -0.119 0.000 2.051 128 E HA -0.131 4.215 4.350 -0.007 0.000 0.192 128 E C 2.057 178.622 176.600 -0.058 0.000 0.991 128 E CA 1.150 57.507 56.400 -0.071 0.000 0.799 128 E CB -0.288 29.378 29.700 -0.057 0.000 0.748 128 E HN 0.491 nan 8.360 nan 0.000 0.449 129 A N 0.671 123.449 122.820 -0.069 0.000 2.019 129 A HA -0.126 4.190 4.320 -0.007 0.000 0.219 129 A C 2.184 179.757 177.584 -0.019 0.000 1.164 129 A CA 1.655 53.684 52.037 -0.014 0.000 0.644 129 A CB -0.413 18.612 19.000 0.042 0.000 0.805 129 A HN 0.394 nan 8.150 nan 0.000 0.449 130 S N -1.966 113.652 115.700 -0.137 0.000 2.577 130 S HA 0.258 4.723 4.470 -0.007 0.000 0.219 130 S C 0.602 175.195 174.600 -0.011 0.000 0.962 130 S CA 0.700 58.751 58.200 -0.249 0.000 0.921 130 S CB -0.360 62.339 63.200 -0.835 0.000 0.789 130 S HN 0.731 nan 8.310 nan 0.000 0.497 131 S N 0.612 116.311 115.700 -0.002 0.000 3.561 131 S HA -0.147 4.319 4.470 -0.007 0.000 0.318 131 S C 0.175 174.797 174.600 0.037 0.000 1.181 131 S CA 0.680 58.900 58.200 0.033 0.000 0.916 131 S CB -2.280 60.965 63.200 0.075 0.000 0.966 131 S HN 0.708 nan 8.310 nan 0.000 0.550 132 S N 0.819 116.518 115.700 -0.001 0.000 2.523 132 S HA 0.266 4.732 4.470 -0.007 0.000 0.275 132 S C 1.159 175.766 174.600 0.012 0.000 1.281 132 S CA -0.634 57.578 58.200 0.019 0.000 1.050 132 S CB 1.184 64.371 63.200 -0.022 0.000 0.937 132 S HN 0.405 nan 8.310 nan 0.000 0.492 133 K N 1.205 121.627 120.400 0.036 0.000 2.374 133 K HA 0.125 4.441 4.320 -0.007 0.000 0.196 133 K C -0.234 176.384 176.600 0.029 0.000 1.023 133 K CA 0.384 56.688 56.287 0.029 0.000 1.103 133 K CB 0.546 33.068 32.500 0.037 0.000 0.848 133 K HN 0.418 nan 8.250 nan 0.000 0.528 134 T N 1.524 116.099 114.554 0.035 0.000 2.937 134 T HA 0.295 4.640 4.350 -0.007 0.000 0.297 134 T C -1.663 173.040 174.700 0.005 0.000 0.991 134 T CA -0.687 61.429 62.100 0.027 0.000 0.990 134 T CB 1.596 70.496 68.868 0.052 0.000 0.991 134 T HN -0.072 nan 8.240 nan 0.000 0.440 135 L N 5.161 126.374 121.223 -0.017 0.000 2.298 135 L HA 0.748 5.084 4.340 -0.007 0.000 0.284 135 L C -1.047 175.802 176.870 -0.035 0.000 1.013 135 L CA -0.586 54.232 54.840 -0.037 0.000 0.824 135 L CB 1.099 43.125 42.059 -0.055 0.000 1.221 135 L HN 0.427 nan 8.230 nan 0.000 0.418 136 V N 6.070 125.962 119.914 -0.037 0.000 2.394 136 V HA 0.454 4.570 4.120 -0.007 0.000 0.282 136 V C -0.209 175.859 176.094 -0.043 0.000 1.031 136 V CA -0.588 61.688 62.300 -0.039 0.000 0.881 136 V CB 1.672 33.472 31.823 -0.038 0.000 0.982 136 V HN 0.542 nan 8.190 nan 0.000 0.451 137 V N 4.793 124.684 119.914 -0.038 0.000 2.313 137 V HA 0.525 4.641 4.120 -0.007 0.000 0.278 137 V C 0.571 176.659 176.094 -0.010 0.000 1.017 137 V CA -0.584 61.698 62.300 -0.029 0.000 0.823 137 V CB 1.453 33.259 31.823 -0.028 0.000 1.010 137 V HN 0.948 nan 8.190 nan 0.000 0.443 138 A N 4.461 127.283 122.820 0.003 0.000 2.527 138 A HA 0.618 4.934 4.320 -0.007 0.000 0.313 138 A C 0.607 178.275 177.584 0.140 0.000 1.410 138 A CA -0.084 51.984 52.037 0.052 0.000 1.060 138 A CB -0.252 18.763 19.000 0.026 0.000 1.137 138 A HN 0.727 nan 8.150 nan 0.000 0.542 139 T N 0.765 115.398 114.554 0.132 0.000 2.889 139 T HA 0.180 4.525 4.350 -0.007 0.000 0.278 139 T C 1.355 176.194 174.700 0.233 0.000 0.995 139 T CA -0.395 61.817 62.100 0.187 0.000 0.966 139 T CB 0.776 69.698 68.868 0.089 0.000 1.237 139 T HN 0.563 nan 8.240 nan 0.000 0.591 140 N N -0.519 118.320 118.700 0.232 0.000 2.550 140 N HA 0.018 4.753 4.740 -0.007 0.000 0.186 140 N C -0.156 175.334 175.510 -0.034 0.000 1.110 140 N CA 0.270 53.396 53.050 0.126 0.000 0.912 140 N CB -0.079 38.536 38.487 0.212 0.000 0.968 140 N HN 0.321 nan 8.380 nan 0.000 0.448 141 V N -0.500 119.420 119.914 0.011 0.000 3.113 141 V HA 0.230 4.346 4.120 -0.007 0.000 0.316 141 V C 0.338 176.447 176.094 0.025 0.000 1.125 141 V CA -0.774 61.553 62.300 0.046 0.000 1.026 141 V CB 1.893 33.796 31.823 0.134 0.000 1.080 141 V HN -0.101 nan 8.190 nan 0.000 0.444 142 D N 0.872 121.323 120.400 0.084 0.000 2.317 142 D HA 0.329 4.965 4.640 -0.007 0.000 0.211 142 D C 0.724 176.957 176.300 -0.112 0.000 0.966 142 D CA 1.669 55.669 54.000 0.001 0.000 0.876 142 D CB 0.474 41.315 40.800 0.067 0.000 0.927 142 D HN 0.839 nan 8.370 nan 0.000 0.519 143 G N -1.424 107.274 108.800 -0.171 0.000 2.399 143 G HA2 0.221 4.177 3.960 -0.007 0.000 0.256 143 G HA3 0.221 4.177 3.960 -0.007 0.000 0.256 143 G C -1.645 173.069 174.900 -0.310 0.000 1.236 143 G CA -0.581 44.364 45.100 -0.259 0.000 0.914 143 G HN -0.069 nan 8.290 nan 0.000 0.482 144 V N 1.084 120.803 119.914 -0.325 0.000 2.407 144 V HA 0.609 4.725 4.120 -0.007 0.000 0.278 144 V C -0.729 175.164 176.094 -0.335 0.000 1.037 144 V CA -0.386 61.784 62.300 -0.216 0.000 0.900 144 V CB 0.525 32.276 31.823 -0.120 0.000 0.983 144 V HN 0.535 nan 8.190 nan 0.000 0.459 145 Y N 1.458 121.740 120.300 -0.029 0.000 2.534 145 Y HA 0.439 4.985 4.550 -0.007 0.000 0.329 145 Y C 0.557 176.443 175.900 -0.024 0.000 1.154 145 Y CA -0.946 57.137 58.100 -0.029 0.000 1.192 145 Y CB 1.198 39.638 38.460 -0.034 0.000 1.275 145 Y HN 0.600 nan 8.280 nan 0.000 0.491 146 E N 1.588 121.879 120.200 0.153 0.000 2.223 146 E HA 0.107 4.453 4.350 -0.007 0.000 0.282 146 E C 0.139 176.775 176.600 0.060 0.000 1.046 146 E CA -0.134 56.310 56.400 0.075 0.000 0.857 146 E CB 0.691 30.421 29.700 0.051 0.000 1.055 146 E HN 0.643 nan 8.360 nan 0.000 0.409 147 K N 2.810 123.235 120.400 0.041 0.000 2.103 147 K HA -0.066 4.249 4.320 -0.007 0.000 0.204 147 K C -0.218 176.387 176.600 0.008 0.000 1.052 147 K CA 0.954 57.254 56.287 0.022 0.000 0.945 147 K CB 0.182 32.695 32.500 0.021 0.000 0.722 147 K HN 0.411 nan 8.250 nan 0.000 0.443 148 D N 1.389 121.797 120.400 0.014 0.000 2.517 148 D HA 0.134 4.769 4.640 -0.007 0.000 0.301 148 D C -2.516 173.793 176.300 0.014 0.000 1.202 148 D CA -1.355 52.653 54.000 0.013 0.000 0.910 148 D CB 0.882 41.693 40.800 0.019 0.000 1.021 148 D HN 0.070 nan 8.370 nan 0.000 0.499 149 P HA 0.067 nan 4.420 nan 0.000 0.271 149 P C 0.941 178.253 177.300 0.019 0.000 1.216 149 P CA -0.483 62.622 63.100 0.008 0.000 0.776 149 P CB 1.689 33.385 31.700 -0.008 0.000 0.881 150 R N 3.158 123.672 120.500 0.023 0.000 2.103 150 R HA -0.056 4.280 4.340 -0.007 0.000 0.242 150 R C 0.781 177.107 176.300 0.044 0.000 1.142 150 R CA 1.485 57.603 56.100 0.031 0.000 0.960 150 R CB -0.997 29.318 30.300 0.025 0.000 0.858 150 R HN 0.540 nan 8.270 nan 0.000 0.439 151 I N 0.608 121.201 120.570 0.039 0.000 2.440 151 I HA 0.074 4.240 4.170 -0.007 0.000 0.294 151 I C -0.078 176.081 176.117 0.069 0.000 0.995 151 I CA -1.209 60.127 61.300 0.059 0.000 1.306 151 I CB 0.883 38.908 38.000 0.042 0.000 1.407 151 I HN 0.041 nan 8.210 nan 0.000 0.501 152 Y N 5.818 126.118 120.300 -0.000 0.000 2.610 152 Y HA 0.216 4.762 4.550 -0.007 0.000 0.332 152 Y C 1.133 177.029 175.900 -0.006 0.000 1.201 152 Y CA 0.641 58.739 58.100 -0.003 0.000 1.465 152 Y CB 0.589 39.047 38.460 -0.004 0.000 1.283 152 Y HN 0.794 nan 8.280 nan 0.000 0.563 153 A N 3.362 125.647 122.820 -0.892 0.000 3.721 153 A HA -0.329 3.987 4.320 -0.007 0.000 0.270 153 A C 0.465 177.889 177.584 -0.268 0.000 1.036 153 A CA 1.196 52.854 52.037 -0.632 0.000 1.102 153 A CB -2.490 16.203 19.000 -0.511 0.000 1.100 153 A HN 0.796 nan 8.150 nan 0.000 0.887 154 D N 0.190 120.490 120.400 -0.166 0.000 2.358 154 D HA 0.410 5.046 4.640 -0.007 0.000 0.258 154 D C 0.283 176.538 176.300 -0.075 0.000 1.223 154 D CA 0.975 54.926 54.000 -0.083 0.000 0.886 154 D CB 0.810 41.590 40.800 -0.033 0.000 1.120 154 D HN 1.093 nan 8.370 nan 0.000 0.482 155 V N 1.937 121.809 119.914 -0.070 0.000 2.311 155 V HA 0.489 4.605 4.120 -0.007 0.000 0.275 155 V C -0.140 175.990 176.094 0.060 0.000 1.022 155 V CA -0.847 61.420 62.300 -0.054 0.000 0.830 155 V CB 0.876 32.590 31.823 -0.182 0.000 1.012 155 V HN 0.364 nan 8.190 nan 0.000 0.452 156 K N 4.595 125.073 120.400 0.130 0.000 2.323 156 K HA 0.599 4.915 4.320 -0.007 0.000 0.259 156 K C -0.679 176.042 176.600 0.202 0.000 0.947 156 K CA -0.839 55.537 56.287 0.149 0.000 0.819 156 K CB 2.092 34.632 32.500 0.066 0.000 1.109 156 K HN 0.921 nan 8.250 nan 0.000 0.429 157 L N 4.915 126.214 121.223 0.127 0.000 2.426 157 L HA 0.264 4.600 4.340 -0.007 0.000 0.271 157 L C -0.546 176.225 176.870 -0.164 0.000 1.169 157 L CA -0.489 54.200 54.840 -0.250 0.000 0.836 157 L CB 0.490 42.298 42.059 -0.419 0.000 1.112 157 L HN 0.587 nan 8.230 nan 0.000 0.465 158 I N 7.215 127.660 120.570 -0.209 0.000 2.287 158 I HA 0.207 4.373 4.170 -0.007 0.000 0.290 158 I C -1.374 174.646 176.117 -0.161 0.000 1.069 158 I CA -2.236 58.991 61.300 -0.122 0.000 1.237 158 I CB 0.653 38.603 38.000 -0.083 0.000 1.418 158 I HN 0.532 nan 8.210 nan 0.000 0.481 159 P HA -0.113 nan 4.420 nan 0.000 0.220 159 P C 0.153 177.159 177.300 -0.490 0.000 1.148 159 P CA 1.538 64.477 63.100 -0.267 0.000 0.803 159 P CB 0.530 32.141 31.700 -0.150 0.000 0.782 160 H N -0.685 118.355 119.070 -0.050 0.000 2.930 160 H HA 0.582 5.133 4.556 -0.007 0.000 0.371 160 H C 0.141 175.448 175.328 -0.035 0.000 1.169 160 H CA -0.611 55.414 56.048 -0.039 0.000 1.157 160 H CB 2.377 32.123 29.762 -0.028 0.000 1.789 160 H HN -0.047 nan 8.280 nan 0.000 0.547 161 L N -1.129 120.152 121.223 0.096 0.000 3.119 161 L HA 0.648 4.984 4.340 -0.007 0.000 0.283 161 L C -0.661 176.229 176.870 0.034 0.000 1.028 161 L CA -1.099 53.768 54.840 0.044 0.000 0.975 161 L CB 1.974 44.039 42.059 0.009 0.000 1.543 161 L HN 0.653 nan 8.230 nan 0.000 0.390 162 T N -4.232 110.333 114.554 0.017 0.000 2.940 162 T HA 0.439 4.785 4.350 -0.007 0.000 0.288 162 T C 0.994 175.695 174.700 0.002 0.000 1.045 162 T CA 0.084 62.190 62.100 0.011 0.000 1.018 162 T CB 1.473 70.346 68.868 0.008 0.000 1.151 162 T HN 0.942 nan 8.240 nan 0.000 0.529 163 T N -1.124 113.430 114.554 -0.001 0.000 2.929 163 T HA -0.137 4.208 4.350 -0.007 0.000 0.271 163 T C 1.674 176.372 174.700 -0.005 0.000 1.085 163 T CA 1.131 63.228 62.100 -0.005 0.000 1.125 163 T CB -0.511 68.352 68.868 -0.007 0.000 0.874 163 T HN 0.684 nan 8.240 nan 0.000 0.494 164 Q N 0.821 120.620 119.800 -0.002 0.000 2.062 164 Q HA -0.049 4.286 4.340 -0.007 0.000 0.196 164 Q C 2.099 178.098 176.000 -0.001 0.000 0.967 164 Q CA 1.394 57.196 55.803 -0.002 0.000 0.832 164 Q CB -0.188 28.549 28.738 -0.001 0.000 0.899 164 Q HN 0.482 nan 8.270 nan 0.000 0.442 165 D N 1.107 121.507 120.400 0.001 0.000 2.133 165 D HA -0.194 4.442 4.640 -0.007 0.000 0.195 165 D C 1.747 178.047 176.300 -0.000 0.000 0.997 165 D CA 0.865 54.866 54.000 0.002 0.000 0.840 165 D CB -0.221 40.581 40.800 0.003 0.000 0.947 165 D HN 0.069 nan 8.370 nan 0.000 0.452 166 L N 0.852 122.073 121.223 -0.003 0.000 1.970 166 L HA -0.126 4.210 4.340 -0.007 0.000 0.212 166 L C 2.152 179.020 176.870 -0.003 0.000 1.071 166 L CA 1.752 56.589 54.840 -0.005 0.000 0.751 166 L CB -0.416 41.637 42.059 -0.009 0.000 0.889 166 L HN -0.125 nan 8.230 nan 0.000 0.432 167 R N -0.895 119.603 120.500 -0.004 0.000 2.261 167 R HA -0.251 4.085 4.340 -0.007 0.000 0.236 167 R C 2.064 178.363 176.300 -0.001 0.000 1.141 167 R CA 1.701 57.799 56.100 -0.003 0.000 1.001 167 R CB -0.055 30.243 30.300 -0.004 0.000 0.866 167 R HN 0.386 nan 8.270 nan 0.000 0.468 168 K N 0.369 120.770 120.400 0.001 0.000 2.172 168 K HA 0.102 4.418 4.320 -0.007 0.000 0.203 168 K C 1.224 177.826 176.600 0.004 0.000 1.040 168 K CA 0.799 57.087 56.287 0.003 0.000 0.974 168 K CB 0.150 32.652 32.500 0.003 0.000 0.857 168 K HN 0.127 nan 8.250 nan 0.000 0.464 169 I N 2.322 122.894 120.570 0.005 0.000 3.472 169 I HA 0.027 4.192 4.170 -0.007 0.000 0.313 169 I C 0.434 176.556 176.117 0.008 0.000 1.173 169 I CA 0.278 61.582 61.300 0.008 0.000 1.198 169 I CB -0.525 37.480 38.000 0.008 0.000 0.992 169 I HN 0.176 nan 8.210 nan 0.000 0.538 184 L N 4.050 125.263 121.223 -0.017 0.000 2.328 184 L HA 0.205 4.541 4.340 -0.007 0.000 0.280 184 L C -0.117 176.739 176.870 -0.023 0.000 1.111 184 L CA -0.497 54.328 54.840 -0.025 0.000 0.909 184 L CB 0.215 42.260 42.059 -0.024 0.000 1.277 184 L HN 0.266 nan 8.230 nan 0.000 0.433 185 D N 3.812 124.196 120.400 -0.027 0.000 2.369 185 D HA 0.064 4.700 4.640 -0.007 0.000 0.241 185 D C -1.787 174.498 176.300 -0.024 0.000 1.271 185 D CA -1.280 52.705 54.000 -0.024 0.000 0.942 185 D CB 0.745 41.529 40.800 -0.028 0.000 1.129 185 D HN 0.150 nan 8.370 nan 0.000 0.476 186 P HA -0.240 nan 4.420 nan 0.000 0.215 186 P C 1.927 179.215 177.300 -0.021 0.000 1.163 186 P CA 0.967 64.056 63.100 -0.018 0.000 0.894 186 P CB -0.016 31.675 31.700 -0.015 0.000 0.791 187 L N -0.084 121.125 121.223 -0.024 0.000 2.042 187 L HA -0.131 4.205 4.340 -0.007 0.000 0.210 187 L C 2.575 179.427 176.870 -0.031 0.000 1.076 187 L CA 2.226 57.051 54.840 -0.025 0.000 0.749 187 L CB -1.620 40.424 42.059 -0.025 0.000 0.893 187 L HN -0.050 nan 8.230 nan 0.000 0.432 188 A N -0.163 122.634 122.820 -0.037 0.000 1.883 188 A HA -0.210 4.106 4.320 -0.007 0.000 0.217 188 A C 2.259 179.822 177.584 -0.036 0.000 1.186 188 A CA 2.250 54.261 52.037 -0.043 0.000 0.624 188 A CB -0.906 18.065 19.000 -0.048 0.000 0.822 188 A HN 0.532 nan 8.150 nan 0.000 0.444 189 I N -0.418 120.135 120.570 -0.028 0.000 2.179 189 I HA -0.268 3.898 4.170 -0.007 0.000 0.242 189 I C 2.571 178.676 176.117 -0.021 0.000 1.088 189 I CA 1.897 63.183 61.300 -0.023 0.000 1.357 189 I CB -0.390 37.599 38.000 -0.018 0.000 1.051 189 I HN 0.430 nan 8.210 nan 0.000 0.409 190 K N 1.474 121.862 120.400 -0.020 0.000 2.063 190 K HA -0.205 4.111 4.320 -0.007 0.000 0.208 190 K C 2.171 178.759 176.600 -0.020 0.000 1.048 190 K CA 1.540 57.816 56.287 -0.018 0.000 0.928 190 K CB 0.043 32.533 32.500 -0.016 0.000 0.713 190 K HN 0.156 nan 8.250 nan 0.000 0.442 191 I N 1.881 122.435 120.570 -0.025 0.000 2.179 191 I HA -0.224 3.942 4.170 -0.007 0.000 0.242 191 I C 2.623 178.722 176.117 -0.030 0.000 1.088 191 I CA 1.243 62.526 61.300 -0.029 0.000 1.357 191 I CB -1.376 36.601 38.000 -0.038 0.000 1.051 191 I HN 0.194 nan 8.210 nan 0.000 0.409 192 V N -1.037 118.858 119.914 -0.031 0.000 2.407 192 V HA -0.194 3.922 4.120 -0.007 0.000 0.248 192 V C 2.168 178.250 176.094 -0.019 0.000 1.055 192 V CA 1.481 63.764 62.300 -0.028 0.000 1.049 192 V CB -1.016 30.789 31.823 -0.029 0.000 0.662 192 V HN 0.365 nan 8.190 nan 0.000 0.455 193 E N 1.303 121.493 120.200 -0.017 0.000 2.028 193 E HA -0.204 4.142 4.350 -0.007 0.000 0.191 193 E C 2.463 179.056 176.600 -0.011 0.000 0.988 193 E CA 1.603 57.995 56.400 -0.012 0.000 0.799 193 E CB -0.280 29.413 29.700 -0.011 0.000 0.755 193 E HN 0.791 nan 8.360 nan 0.000 0.447 194 R N 0.297 120.789 120.500 -0.013 0.000 2.152 194 R HA 0.004 4.340 4.340 -0.007 0.000 0.232 194 R C 1.472 177.766 176.300 -0.011 0.000 1.117 194 R CA 1.556 57.649 56.100 -0.011 0.000 0.981 194 R CB -0.074 30.219 30.300 -0.012 0.000 0.870 194 R HN -0.112 nan 8.270 nan 0.000 0.451 195 S N 0.247 115.939 115.700 -0.014 0.000 2.568 195 S HA 0.205 4.670 4.470 -0.007 0.000 0.232 195 S C -0.640 173.954 174.600 -0.010 0.000 0.975 195 S CA -0.468 57.724 58.200 -0.013 0.000 0.949 195 S CB 0.341 63.529 63.200 -0.019 0.000 0.829 195 S HN 0.318 nan 8.310 nan 0.000 0.479 196 K N 1.497 121.891 120.400 -0.009 0.000 3.490 196 K HA -0.175 4.141 4.320 -0.007 0.000 0.273 196 K C -0.799 175.799 176.600 -0.004 0.000 0.916 196 K CA 0.465 56.749 56.287 -0.005 0.000 0.718 196 K CB -1.570 30.930 32.500 -0.001 0.000 1.477 196 K HN 0.455 nan 8.250 nan 0.000 0.452 197 I N 0.996 121.560 120.570 -0.010 0.000 2.331 197 I HA 0.192 4.358 4.170 -0.007 0.000 0.292 197 I C 0.801 176.914 176.117 -0.008 0.000 0.998 197 I CA -0.716 60.577 61.300 -0.012 0.000 1.267 197 I CB 1.341 39.325 38.000 -0.026 0.000 1.386 197 I HN 0.202 nan 8.210 nan 0.000 0.476 198 R N 5.326 125.827 120.500 0.001 0.000 2.390 198 R HA 0.523 4.859 4.340 -0.007 0.000 0.291 198 R C -1.301 174.996 176.300 -0.006 0.000 1.070 198 R CA -0.381 55.721 56.100 0.005 0.000 1.014 198 R CB 1.066 31.377 30.300 0.018 0.000 1.007 198 R HN 0.454 nan 8.270 nan 0.000 0.466 199 V N 6.845 126.751 119.914 -0.012 0.000 2.384 199 V HA 0.361 4.477 4.120 -0.007 0.000 0.287 199 V C 0.029 176.103 176.094 -0.033 0.000 1.020 199 V CA -0.642 61.643 62.300 -0.025 0.000 0.850 199 V CB 1.618 33.422 31.823 -0.030 0.000 0.987 199 V HN 0.693 nan 8.190 nan 0.000 0.436 200 I N 5.309 125.857 120.570 -0.038 0.000 2.328 200 I HA 0.387 4.553 4.170 -0.007 0.000 0.287 200 I C -0.425 175.658 176.117 -0.057 0.000 1.012 200 I CA -0.624 60.645 61.300 -0.052 0.000 1.195 200 I CB 1.744 39.717 38.000 -0.046 0.000 1.350 200 I HN 0.286 nan 8.210 nan 0.000 0.464 201 V N 7.838 127.710 119.914 -0.071 0.000 2.407 201 V HA 0.532 4.648 4.120 -0.007 0.000 0.278 201 V C 0.145 176.195 176.094 -0.074 0.000 1.037 201 V CA -0.300 61.961 62.300 -0.064 0.000 0.900 201 V CB 1.282 33.063 31.823 -0.070 0.000 0.983 201 V HN 0.798 nan 8.190 nan 0.000 0.459 202 M N 3.220 122.789 119.600 -0.051 0.000 2.843 202 M HA 0.533 5.009 4.480 -0.007 0.000 0.273 202 M C -0.653 175.629 176.300 -0.031 0.000 1.286 202 M CA -0.789 54.479 55.300 -0.052 0.000 0.807 202 M CB 1.506 34.076 32.600 -0.051 0.000 1.684 202 M HN 0.536 nan 8.290 nan 0.000 0.458 203 N N -0.037 118.634 118.700 -0.049 0.000 2.498 203 N HA 0.318 5.054 4.740 -0.007 0.000 0.287 203 N C -0.466 175.009 175.510 -0.058 0.000 1.097 203 N CA -0.866 52.131 53.050 -0.089 0.000 0.973 203 N CB 0.814 39.208 38.487 -0.156 0.000 1.153 203 N HN 0.889 nan 8.380 nan 0.000 0.472 204 Y N 0.400 120.718 120.300 0.030 0.000 2.572 204 Y HA 0.200 4.746 4.550 -0.007 0.000 0.340 204 Y C 0.331 176.296 175.900 0.109 0.000 1.224 204 Y CA -0.472 57.662 58.100 0.058 0.000 1.260 204 Y CB -0.247 38.279 38.460 0.109 0.000 1.078 204 Y HN 0.500 nan 8.280 nan 0.000 0.491 205 R N 0.192 120.664 120.500 -0.047 0.000 2.565 205 R HA 0.327 4.663 4.340 -0.007 0.000 0.347 205 R C -0.128 176.175 176.300 0.005 0.000 1.010 205 R CA -0.152 55.938 56.100 -0.017 0.000 1.126 205 R CB 0.618 30.823 30.300 -0.158 0.000 1.331 205 R HN 0.244 nan 8.270 nan 0.000 0.552 206 K N 0.041 120.449 120.400 0.013 0.000 2.261 206 K HA 0.443 4.759 4.320 -0.007 0.000 0.242 206 K C -1.158 175.446 176.600 0.006 0.000 1.083 206 K CA -1.111 55.176 56.287 0.001 0.000 0.880 206 K CB 1.315 33.802 32.500 -0.021 0.000 1.353 206 K HN -0.235 nan 8.250 nan 0.000 0.486 207 L N 2.440 123.659 121.223 -0.007 0.000 2.287 207 L HA 0.245 4.581 4.340 -0.007 0.000 0.287 207 L C 1.065 177.917 176.870 -0.029 0.000 1.022 207 L CA -0.079 54.754 54.840 -0.012 0.000 0.814 207 L CB 1.072 43.126 42.059 -0.009 0.000 1.217 207 L HN 0.521 nan 8.230 nan 0.000 0.420 208 N N 2.067 120.745 118.700 -0.038 0.000 2.242 208 N HA -0.173 4.563 4.740 -0.007 0.000 0.191 208 N C 0.214 175.679 175.510 -0.075 0.000 1.005 208 N CA 0.813 53.828 53.050 -0.058 0.000 0.877 208 N CB -0.071 38.377 38.487 -0.065 0.000 0.983 208 N HN 0.420 nan 8.380 nan 0.000 0.439 209 R N 1.815 122.273 120.500 -0.069 0.000 2.763 209 R HA -0.052 4.284 4.340 -0.007 0.000 0.348 209 R C 1.043 177.301 176.300 -0.071 0.000 0.826 209 R CA 0.336 56.389 56.100 -0.078 0.000 1.109 209 R CB -1.166 29.103 30.300 -0.053 0.000 0.889 209 R HN 0.260 nan 8.270 nan 0.000 0.402 219 V N 3.482 123.368 119.914 -0.046 0.000 2.625 219 V HA 0.396 4.511 4.120 -0.007 0.000 0.305 219 V C 0.354 176.397 176.094 -0.085 0.000 1.055 219 V CA 1.690 63.952 62.300 -0.063 0.000 1.209 219 V CB -0.430 31.364 31.823 -0.048 0.000 0.877 219 V HN 0.794 nan 8.190 nan 0.000 0.489 220 S N 3.426 119.053 115.700 -0.122 0.000 2.660 220 S HA 0.492 4.958 4.470 -0.007 0.000 0.264 220 S C -0.994 173.486 174.600 -0.200 0.000 1.131 220 S CA -0.806 57.308 58.200 -0.143 0.000 0.846 220 S CB 1.716 64.847 63.200 -0.116 0.000 1.151 220 S HN 0.537 nan 8.310 nan 0.000 0.486 221 S N 0.415 115.997 115.700 -0.197 0.000 2.707 221 S HA 0.606 5.072 4.470 -0.007 0.000 0.303 221 S C -0.896 173.591 174.600 -0.189 0.000 1.132 221 S CA -0.618 57.447 58.200 -0.224 0.000 1.046 221 S CB 0.445 63.523 63.200 -0.204 0.000 1.004 221 S HN 0.577 nan 8.310 nan 0.000 0.483 222 I N 3.975 124.397 120.570 -0.246 0.000 2.336 222 I HA 0.449 4.615 4.170 -0.007 0.000 0.292 222 I C -0.590 175.496 176.117 -0.053 0.000 0.991 222 I CA -0.540 60.678 61.300 -0.135 0.000 1.227 222 I CB 1.167 39.096 38.000 -0.119 0.000 1.366 222 I HN 0.453 nan 8.210 nan 0.000 0.466 223 I N 5.654 126.209 120.570 -0.024 0.000 2.339 223 I HA 0.278 4.444 4.170 -0.007 0.000 0.290 223 I C -0.143 175.983 176.117 0.015 0.000 0.994 223 I CA -0.527 60.771 61.300 -0.003 0.000 1.191 223 I CB 1.535 39.524 38.000 -0.019 0.000 1.343 223 I HN 0.516 nan 8.210 nan 0.000 0.458 224 E N 8.768 128.985 120.200 0.030 0.000 2.216 224 E HA 0.380 4.726 4.350 -0.007 0.000 0.279 224 E C -2.413 174.193 176.600 0.010 0.000 0.997 224 E CA -2.000 54.415 56.400 0.025 0.000 0.817 224 E CB 1.227 30.946 29.700 0.032 0.000 1.096 224 E HN 0.212 nan 8.360 nan 0.000 0.393 225 P HA 0.060 nan 4.420 nan 0.000 0.282 225 P C -0.773 176.527 177.300 -0.000 0.000 1.262 225 P CA -0.249 62.851 63.100 -0.001 0.000 0.773 225 P CB 0.884 32.582 31.700 -0.004 0.000 0.879 226 V N 0.000 119.913 119.914 -0.002 0.000 2.409 226 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 226 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 226 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556