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 1xbx_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPMLQVALDN QTMDSAYETT RLIAEEVDII EVGTILCVGE GVRAVRDLKA DATA SEQUENCE LYPHKIVLAD AKIADAGKIL SRMCFEANAD WVTVICCADI NTAKGALDVA DATA SEQUENCE KEFNGDVQID LTGYWTWEQA QQWRDAGIGQ VVYHRSVDAQ AAGVAWGEAD DATA SEQUENCE ITAIKRLSDM GFKVTVAGGL ALEDLPLFKG IPIHVFIAGR SIRDAASPVE DATA SEQUENCE AARQFKRSIA ELW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.834 176.870 -0.060 0.000 1.165 3 L CA 0.000 54.864 54.840 0.040 0.000 0.813 3 L CB 0.000 42.101 42.059 0.070 0.000 0.961 4 P HA 0.196 nan 4.420 nan 0.000 0.264 4 P C -0.592 176.636 177.300 -0.121 0.000 1.183 4 P CA 0.285 63.221 63.100 -0.273 0.000 0.763 4 P CB 0.437 31.834 31.700 -0.505 0.000 0.807 5 M N 2.109 121.629 119.600 -0.133 0.000 2.227 5 M HA 0.295 4.775 4.480 0.000 0.000 0.316 5 M C -0.029 176.219 176.300 -0.087 0.000 1.144 5 M CA -0.640 54.599 55.300 -0.101 0.000 1.121 5 M CB 0.533 33.053 32.600 -0.134 0.000 1.440 5 M HN 0.180 nan 8.290 nan 0.000 0.473 6 L N 2.030 123.204 121.223 -0.082 0.000 2.313 6 L HA 0.381 4.722 4.340 0.000 0.000 0.283 6 L C -0.825 175.960 176.870 -0.143 0.000 1.013 6 L CA 0.025 54.802 54.840 -0.104 0.000 0.816 6 L CB 1.538 43.541 42.059 -0.093 0.000 1.236 6 L HN 0.673 nan 8.230 nan 0.000 0.419 7 Q N 3.806 123.508 119.800 -0.163 0.000 2.331 7 Q HA 0.546 4.886 4.340 0.000 0.000 0.267 7 Q C -1.741 174.153 176.000 -0.177 0.000 1.006 7 Q CA -0.643 55.065 55.803 -0.157 0.000 0.818 7 Q CB 2.212 30.876 28.738 -0.122 0.000 1.276 7 Q HN 0.623 nan 8.270 nan 0.000 0.450 8 V N 3.463 123.278 119.914 -0.165 0.000 2.439 8 V HA 0.745 4.865 4.120 0.000 0.000 0.282 8 V C -0.684 175.340 176.094 -0.117 0.000 1.039 8 V CA -0.227 61.982 62.300 -0.152 0.000 0.913 8 V CB 1.114 32.851 31.823 -0.143 0.000 0.983 8 V HN 0.893 nan 8.190 nan 0.000 0.460 9 A N 7.465 130.227 122.820 -0.096 0.000 2.276 9 A HA 0.666 4.986 4.320 0.000 0.000 0.300 9 A C -0.375 177.177 177.584 -0.055 0.000 1.235 9 A CA -0.531 51.467 52.037 -0.065 0.000 0.867 9 A CB 0.269 19.242 19.000 -0.044 0.000 1.137 9 A HN 0.899 nan 8.150 nan 0.000 0.527 10 L N 3.321 124.512 121.223 -0.052 0.000 2.352 10 L HA 0.238 4.578 4.340 0.000 0.000 0.272 10 L C -0.447 176.398 176.870 -0.042 0.000 1.109 10 L CA -0.305 54.507 54.840 -0.047 0.000 0.952 10 L CB 0.386 42.416 42.059 -0.048 0.000 1.314 10 L HN 0.590 nan 8.230 nan 0.000 0.427 11 D N 2.226 122.607 120.400 -0.032 0.000 3.110 11 D HA 0.163 4.803 4.640 0.000 0.000 0.254 11 D C -0.039 176.242 176.300 -0.032 0.000 1.283 11 D CA 0.117 54.101 54.000 -0.027 0.000 0.944 11 D CB 0.282 41.075 40.800 -0.011 0.000 1.066 11 D HN 0.459 nan 8.370 nan 0.000 0.496 12 N N 0.317 118.990 118.700 -0.046 0.000 2.472 12 N HA 0.158 4.899 4.740 0.000 0.000 0.289 12 N C 1.065 176.540 175.510 -0.059 0.000 1.156 12 N CA -0.411 52.607 53.050 -0.054 0.000 0.940 12 N CB 1.869 40.311 38.487 -0.075 0.000 1.200 12 N HN 0.109 nan 8.380 nan 0.000 0.511 13 Q N -0.362 119.404 119.800 -0.056 0.000 2.354 13 Q HA 0.027 4.367 4.340 0.000 0.000 0.203 13 Q C 0.249 176.209 176.000 -0.067 0.000 0.933 13 Q CA 0.720 56.491 55.803 -0.053 0.000 0.901 13 Q CB 0.398 29.112 28.738 -0.040 0.000 1.007 13 Q HN 0.705 nan 8.270 nan 0.000 0.495 14 T N -3.801 110.700 114.554 -0.088 0.000 2.906 14 T HA 0.336 4.686 4.350 0.000 0.000 0.295 14 T C 0.824 175.408 174.700 -0.193 0.000 1.075 14 T CA -0.835 61.199 62.100 -0.111 0.000 1.005 14 T CB 1.344 70.161 68.868 -0.084 0.000 1.136 14 T HN -0.245 nan 8.240 nan 0.000 0.498 15 M N 1.816 121.265 119.600 -0.253 0.000 2.117 15 M HA -0.046 4.434 4.480 0.000 0.000 0.262 15 M C 2.063 177.917 176.300 -0.742 0.000 1.065 15 M CA 1.785 56.757 55.300 -0.546 0.000 1.114 15 M CB -1.467 30.836 32.600 -0.494 0.000 1.361 15 M HN 0.920 nan 8.290 nan 0.000 0.408 16 D N -0.868 119.334 120.400 -0.329 0.000 2.144 16 D HA -0.144 4.497 4.640 0.000 0.000 0.199 16 D C 1.979 178.222 176.300 -0.095 0.000 0.984 16 D CA 1.758 55.682 54.000 -0.126 0.000 0.834 16 D CB -0.588 40.214 40.800 0.003 0.000 0.955 16 D HN 0.340 nan 8.370 nan 0.000 0.465 17 S N 0.514 116.144 115.700 -0.116 0.000 2.368 17 S HA -0.056 4.414 4.470 0.000 0.000 0.225 17 S C 2.225 176.777 174.600 -0.080 0.000 1.030 17 S CA 1.531 59.689 58.200 -0.070 0.000 0.999 17 S CB -0.436 62.727 63.200 -0.062 0.000 0.844 17 S HN 0.430 nan 8.310 nan 0.000 0.459 18 A N 0.307 123.024 122.820 -0.172 0.000 1.902 18 A HA -0.012 4.308 4.320 0.000 0.000 0.217 18 A C 1.941 179.527 177.584 0.004 0.000 1.181 18 A CA 1.573 53.530 52.037 -0.132 0.000 0.623 18 A CB -1.069 17.800 19.000 -0.217 0.000 0.818 18 A HN 0.683 nan 8.150 nan 0.000 0.443 19 Y N 0.455 120.774 120.300 0.032 0.000 2.352 19 Y HA -0.102 4.448 4.550 0.000 0.000 0.292 19 Y C 2.222 178.144 175.900 0.037 0.000 1.136 19 Y CA 0.705 58.837 58.100 0.053 0.000 1.227 19 Y CB -0.910 37.580 38.460 0.051 0.000 0.991 19 Y HN 0.486 nan 8.280 nan 0.000 0.545 20 E N -0.679 119.614 120.200 0.154 0.000 2.130 20 E HA -0.191 4.159 4.350 0.000 0.000 0.196 20 E C 1.888 178.529 176.600 0.068 0.000 0.998 20 E CA 1.926 58.379 56.400 0.089 0.000 0.806 20 E CB -0.170 29.559 29.700 0.049 0.000 0.738 20 E HN 0.393 nan 8.360 nan 0.000 0.459 21 T N -0.188 114.401 114.554 0.058 0.000 2.852 21 T HA -0.099 4.251 4.350 0.000 0.000 0.256 21 T C 2.199 176.913 174.700 0.023 0.000 1.038 21 T CA 1.589 63.706 62.100 0.027 0.000 1.141 21 T CB -0.295 68.574 68.868 0.002 0.000 0.869 21 T HN 0.380 nan 8.240 nan 0.000 0.439 22 T N 2.170 116.760 114.554 0.060 0.000 2.867 22 T HA -0.137 4.213 4.350 0.000 0.000 0.268 22 T C 1.973 176.692 174.700 0.031 0.000 1.057 22 T CA 0.971 63.068 62.100 -0.006 0.000 1.136 22 T CB -0.429 68.475 68.868 0.060 0.000 0.874 22 T HN 0.542 nan 8.240 nan 0.000 0.466 23 R N 1.131 121.696 120.500 0.108 0.000 2.189 23 R HA 0.129 4.469 4.340 0.000 0.000 0.223 23 R C 2.105 178.434 176.300 0.048 0.000 1.092 23 R CA 0.979 57.135 56.100 0.094 0.000 0.989 23 R CB -0.711 29.642 30.300 0.089 0.000 0.876 23 R HN 0.399 nan 8.270 nan 0.000 0.457 24 L N 0.577 121.816 121.223 0.028 0.000 2.168 24 L HA 0.113 4.453 4.340 0.000 0.000 0.203 24 L C 1.574 178.439 176.870 -0.009 0.000 1.078 24 L CA 0.487 55.335 54.840 0.013 0.000 0.780 24 L CB -0.007 42.060 42.059 0.014 0.000 0.939 24 L HN 0.273 nan 8.230 nan 0.000 0.451 25 I N -4.346 116.200 120.570 -0.041 0.000 4.225 25 I HA 0.399 4.569 4.170 0.000 0.000 0.327 25 I C 1.826 177.864 176.117 -0.132 0.000 1.422 25 I CA -0.169 61.092 61.300 -0.066 0.000 1.150 25 I CB -0.472 37.495 38.000 -0.056 0.000 1.192 25 I HN -0.106 nan 8.210 nan 0.000 0.440 26 A N 0.941 123.637 122.820 -0.206 0.000 1.978 26 A HA -0.089 4.231 4.320 0.000 0.000 0.220 26 A C 1.959 179.408 177.584 -0.226 0.000 1.170 26 A CA 1.714 53.514 52.037 -0.395 0.000 0.636 26 A CB -0.427 18.091 19.000 -0.802 0.000 0.810 26 A HN 0.442 nan 8.150 nan 0.000 0.448 27 E N -0.118 120.030 120.200 -0.087 0.000 2.489 27 E HA 0.004 4.354 4.350 0.000 0.000 0.193 27 E C 0.724 177.310 176.600 -0.023 0.000 1.057 27 E CA 0.217 56.612 56.400 -0.008 0.000 0.866 27 E CB 0.109 29.838 29.700 0.048 0.000 0.916 27 E HN 0.617 nan 8.360 nan 0.000 0.500 28 E N 0.297 120.467 120.200 -0.051 0.000 2.481 28 E HA 0.065 4.416 4.350 0.000 0.000 0.198 28 E C 0.913 177.483 176.600 -0.050 0.000 1.027 28 E CA -0.019 56.362 56.400 -0.033 0.000 0.900 28 E CB 0.901 30.587 29.700 -0.022 0.000 0.993 28 E HN 0.085 nan 8.360 nan 0.000 0.482 29 V N -2.655 117.206 119.914 -0.089 0.000 3.141 29 V HA 0.438 4.559 4.120 0.000 0.000 0.312 29 V C 0.215 176.236 176.094 -0.123 0.000 1.157 29 V CA -0.815 61.419 62.300 -0.110 0.000 1.041 29 V CB 2.357 34.092 31.823 -0.147 0.000 1.071 29 V HN -0.284 nan 8.190 nan 0.000 0.441 30 D N 0.521 120.843 120.400 -0.129 0.000 2.324 30 D HA 0.318 4.959 4.640 0.000 0.000 0.212 30 D C 0.249 176.429 176.300 -0.200 0.000 0.984 30 D CA 1.282 55.198 54.000 -0.140 0.000 0.885 30 D CB 0.941 41.674 40.800 -0.113 0.000 0.996 30 D HN 0.549 nan 8.370 nan 0.000 0.505 31 I N 1.196 121.641 120.570 -0.208 0.000 2.533 31 I HA 0.280 4.450 4.170 0.000 0.000 0.290 31 I C -0.593 175.398 176.117 -0.211 0.000 1.056 31 I CA -0.573 60.578 61.300 -0.248 0.000 1.057 31 I CB 3.011 40.866 38.000 -0.242 0.000 1.240 31 I HN -0.308 nan 8.210 nan 0.000 0.423 32 I N 5.279 125.721 120.570 -0.214 0.000 2.312 32 I HA 0.261 4.431 4.170 0.000 0.000 0.290 32 I C 0.127 176.167 176.117 -0.128 0.000 1.008 32 I CA -0.365 60.832 61.300 -0.172 0.000 1.226 32 I CB 1.206 39.102 38.000 -0.174 0.000 1.371 32 I HN 0.640 nan 8.210 nan 0.000 0.468 33 E N 6.830 126.969 120.200 -0.102 0.000 2.200 33 E HA 0.275 4.625 4.350 0.000 0.000 0.283 33 E C -1.093 175.471 176.600 -0.060 0.000 1.015 33 E CA -0.666 55.691 56.400 -0.072 0.000 0.819 33 E CB 1.543 31.209 29.700 -0.057 0.000 1.081 33 E HN 0.357 nan 8.360 nan 0.000 0.397 34 V N 5.270 125.151 119.914 -0.056 0.000 2.381 34 V HA 0.190 4.310 4.120 0.000 0.000 0.257 34 V C 1.045 177.109 176.094 -0.050 0.000 1.057 34 V CA 0.094 62.364 62.300 -0.052 0.000 1.013 34 V CB 0.264 32.053 31.823 -0.056 0.000 1.069 34 V HN 0.763 nan 8.190 nan 0.000 0.484 35 G N 3.777 112.551 108.800 -0.044 0.000 2.664 35 G HA2 0.188 4.149 3.960 0.000 0.000 0.242 35 G HA3 0.188 4.149 3.960 0.000 0.000 0.242 35 G C 1.098 175.975 174.900 -0.039 0.000 1.225 35 G CA 0.213 45.292 45.100 -0.034 0.000 0.849 35 G HN 0.657 nan 8.290 nan 0.000 0.581 36 T N 1.314 115.849 114.554 -0.032 0.000 2.737 36 T HA -0.177 4.173 4.350 0.000 0.000 0.269 36 T C 2.424 177.100 174.700 -0.041 0.000 1.040 36 T CA 1.139 63.215 62.100 -0.041 0.000 1.142 36 T CB -0.135 68.709 68.868 -0.041 0.000 0.861 36 T HN 0.336 nan 8.240 nan 0.000 0.456 37 I N 0.745 121.294 120.570 -0.036 0.000 2.208 37 I HA -0.081 4.089 4.170 0.000 0.000 0.245 37 I C 2.285 178.376 176.117 -0.044 0.000 1.097 37 I CA 1.044 62.322 61.300 -0.036 0.000 1.363 37 I CB -1.364 36.617 38.000 -0.031 0.000 1.051 37 I HN 0.226 nan 8.210 nan 0.000 0.413 38 L N 0.547 121.740 121.223 -0.049 0.000 2.109 38 L HA -0.111 4.230 4.340 0.000 0.000 0.207 38 L C 2.639 179.475 176.870 -0.057 0.000 1.086 38 L CA 1.556 56.360 54.840 -0.059 0.000 0.760 38 L CB -0.665 41.354 42.059 -0.067 0.000 0.910 38 L HN 0.215 nan 8.230 nan 0.000 0.437 39 C N -1.750 117.517 119.300 -0.055 0.000 2.413 39 C HA -0.140 4.320 4.460 0.000 0.000 0.276 39 C C 2.727 177.688 174.990 -0.050 0.000 1.248 39 C CA 0.994 59.979 59.018 -0.056 0.000 1.742 39 C CB -0.882 26.822 27.740 -0.061 0.000 2.017 39 C HN 0.440 nan 8.230 nan 0.000 0.481 40 V N 0.916 120.802 119.914 -0.046 0.000 2.591 40 V HA -0.005 4.116 4.120 0.000 0.000 0.249 40 V C 2.563 178.634 176.094 -0.038 0.000 1.053 40 V CA 2.199 64.475 62.300 -0.040 0.000 1.068 40 V CB -1.217 30.583 31.823 -0.037 0.000 0.689 40 V HN 0.655 nan 8.190 nan 0.000 0.462 41 G N -0.811 107.964 108.800 -0.042 0.000 2.394 41 G HA2 -0.130 3.830 3.960 0.000 0.000 0.214 41 G HA3 -0.130 3.830 3.960 0.000 0.000 0.214 41 G C 1.433 176.307 174.900 -0.043 0.000 1.176 41 G CA 0.562 45.637 45.100 -0.042 0.000 0.786 41 G HN 0.480 nan 8.290 nan 0.000 0.533 42 E N -0.235 119.936 120.200 -0.048 0.000 2.485 42 E HA 0.252 4.602 4.350 0.000 0.000 0.213 42 E C 1.463 178.039 176.600 -0.039 0.000 0.923 42 E CA 0.539 56.911 56.400 -0.046 0.000 1.054 42 E CB 1.074 30.738 29.700 -0.059 0.000 1.077 42 E HN 0.402 nan 8.360 nan 0.000 0.509 43 G N 1.093 109.868 108.800 -0.042 0.000 2.698 43 G HA2 -0.328 3.632 3.960 0.000 0.000 0.233 43 G HA3 -0.328 3.632 3.960 0.000 0.000 0.233 43 G C 0.765 175.638 174.900 -0.046 0.000 1.352 43 G CA -0.067 45.008 45.100 -0.041 0.000 0.879 43 G HN 0.156 nan 8.290 nan 0.000 0.567 44 V N 1.689 121.575 119.914 -0.047 0.000 2.913 44 V HA -0.086 4.035 4.120 0.000 0.000 0.260 44 V C 2.955 179.023 176.094 -0.044 0.000 1.098 44 V CA 2.871 65.138 62.300 -0.056 0.000 1.121 44 V CB -0.734 31.051 31.823 -0.063 0.000 0.714 44 V HN 0.869 nan 8.190 nan 0.000 0.487 45 R N 0.886 121.368 120.500 -0.030 0.000 2.170 45 R HA -0.130 4.210 4.340 0.000 0.000 0.242 45 R C 2.064 178.357 176.300 -0.011 0.000 1.145 45 R CA 1.849 57.938 56.100 -0.017 0.000 0.984 45 R CB -0.934 29.360 30.300 -0.010 0.000 0.869 45 R HN 0.422 nan 8.270 nan 0.000 0.455 46 A N 1.274 124.079 122.820 -0.025 0.000 1.902 46 A HA -0.062 4.258 4.320 0.000 0.000 0.217 46 A C 2.380 179.960 177.584 -0.006 0.000 1.181 46 A CA 1.594 53.619 52.037 -0.020 0.000 0.623 46 A CB -0.476 18.496 19.000 -0.046 0.000 0.818 46 A HN 0.194 nan 8.150 nan 0.000 0.443 47 V N -0.055 119.840 119.914 -0.032 0.000 2.307 47 V HA -0.245 3.875 4.120 0.000 0.000 0.245 47 V C 2.643 178.724 176.094 -0.023 0.000 1.045 47 V CA 2.279 64.554 62.300 -0.042 0.000 1.024 47 V CB -0.808 30.963 31.823 -0.087 0.000 0.651 47 V HN 0.675 nan 8.190 nan 0.000 0.449 48 R N -0.013 120.474 120.500 -0.020 0.000 2.081 48 R HA -0.183 4.157 4.340 0.000 0.000 0.235 48 R C 2.015 178.316 176.300 0.003 0.000 1.131 48 R CA 2.046 58.140 56.100 -0.010 0.000 0.960 48 R CB -0.300 29.994 30.300 -0.009 0.000 0.856 48 R HN 0.506 nan 8.270 nan 0.000 0.436 49 D N 0.401 120.816 120.400 0.024 0.000 2.097 49 D HA -0.127 4.513 4.640 0.000 0.000 0.197 49 D C 1.952 178.279 176.300 0.045 0.000 0.984 49 D CA 1.067 55.096 54.000 0.047 0.000 0.826 49 D CB -0.113 40.759 40.800 0.120 0.000 0.973 49 D HN 0.240 nan 8.370 nan 0.000 0.460 50 L N 0.198 121.477 121.223 0.092 0.000 2.109 50 L HA -0.123 4.217 4.340 0.000 0.000 0.207 50 L C 2.248 179.161 176.870 0.073 0.000 1.086 50 L CA 0.840 55.766 54.840 0.144 0.000 0.760 50 L CB -0.155 42.016 42.059 0.186 0.000 0.910 50 L HN -0.066 nan 8.230 nan 0.000 0.437 51 K N 0.569 120.985 120.400 0.027 0.000 2.147 51 K HA -0.111 4.209 4.320 0.000 0.000 0.205 51 K C 1.995 178.582 176.600 -0.022 0.000 1.049 51 K CA 1.410 57.700 56.287 0.005 0.000 0.936 51 K CB -0.251 32.245 32.500 -0.008 0.000 0.722 51 K HN 0.231 nan 8.250 nan 0.000 0.446 52 A N 0.392 123.184 122.820 -0.046 0.000 1.933 52 A HA -0.088 4.233 4.320 0.000 0.000 0.218 52 A C 2.145 179.637 177.584 -0.154 0.000 1.175 52 A CA 1.452 53.445 52.037 -0.073 0.000 0.628 52 A CB -0.584 18.378 19.000 -0.064 0.000 0.814 52 A HN 0.312 nan 8.150 nan 0.000 0.444 53 L N -2.502 118.548 121.223 -0.288 0.000 2.109 53 L HA -0.091 4.250 4.340 0.000 0.000 0.207 53 L C 0.438 176.903 176.870 -0.676 0.000 1.086 53 L CA 0.830 55.291 54.840 -0.630 0.000 0.760 53 L CB -0.126 41.293 42.059 -1.067 0.000 0.910 53 L HN 0.506 nan 8.230 nan 0.000 0.437 54 Y N -1.478 118.822 120.300 -0.000 0.000 2.473 54 Y HA 0.258 4.808 4.550 0.000 0.000 0.345 54 Y C -1.708 174.147 175.900 -0.075 0.000 0.932 54 Y CA -2.608 55.464 58.100 -0.047 0.000 1.124 54 Y CB -0.294 38.068 38.460 -0.164 0.000 1.162 54 Y HN -0.017 nan 8.280 nan 0.000 0.629 55 P HA -0.164 nan 4.420 nan 0.000 0.226 55 P C 0.962 178.330 177.300 0.112 0.000 1.153 55 P CA 1.587 64.747 63.100 0.100 0.000 0.777 55 P CB 0.149 31.901 31.700 0.088 0.000 0.794 56 H N -1.904 117.175 119.070 0.016 0.000 2.547 56 H HA 0.253 4.809 4.556 0.000 0.000 0.266 56 H C 0.358 175.673 175.328 -0.021 0.000 0.988 56 H CA 0.114 56.161 56.048 -0.000 0.000 1.147 56 H CB -0.222 29.545 29.762 0.008 0.000 1.365 56 H HN -0.033 nan 8.280 nan 0.000 0.589 57 K N 1.325 121.519 120.400 -0.344 0.000 2.118 57 K HA 0.388 4.708 4.320 0.000 0.000 0.254 57 K C 0.215 176.665 176.600 -0.249 0.000 0.961 57 K CA -1.010 55.086 56.287 -0.318 0.000 0.876 57 K CB 2.130 34.407 32.500 -0.373 0.000 1.077 57 K HN 0.068 nan 8.250 nan 0.000 0.440 58 I N 1.788 122.169 120.570 -0.315 0.000 2.471 58 I HA 0.025 4.195 4.170 0.000 0.000 0.286 58 I C -0.054 175.828 176.117 -0.391 0.000 1.079 58 I CA -0.442 60.587 61.300 -0.452 0.000 1.398 58 I CB 0.696 38.251 38.000 -0.742 0.000 1.403 58 I HN -0.028 nan 8.210 nan 0.000 0.530 59 V N 7.590 127.309 119.914 -0.325 0.000 2.384 59 V HA 0.309 4.429 4.120 0.000 0.000 0.287 59 V C -0.133 175.838 176.094 -0.205 0.000 1.020 59 V CA -0.656 61.515 62.300 -0.215 0.000 0.850 59 V CB 1.757 33.508 31.823 -0.120 0.000 0.987 59 V HN 0.427 nan 8.190 nan 0.000 0.436 60 L N 5.382 126.521 121.223 -0.140 0.000 2.307 60 L HA 0.814 5.154 4.340 0.000 0.000 0.284 60 L C 0.104 176.942 176.870 -0.054 0.000 1.023 60 L CA -0.248 54.576 54.840 -0.027 0.000 0.810 60 L CB 1.388 43.495 42.059 0.079 0.000 1.231 60 L HN 0.723 nan 8.230 nan 0.000 0.423 61 A N 3.709 126.482 122.820 -0.079 0.000 2.253 61 A HA 0.302 4.622 4.320 0.000 0.000 0.316 61 A C -0.212 177.321 177.584 -0.086 0.000 1.327 61 A CA -0.546 51.426 52.037 -0.109 0.000 0.917 61 A CB 0.001 18.891 19.000 -0.184 0.000 1.162 61 A HN 0.705 nan 8.150 nan 0.000 0.535 62 D N 3.318 123.680 120.400 -0.064 0.000 2.713 62 D HA 0.419 5.060 4.640 0.000 0.000 0.229 62 D C 1.181 177.443 176.300 -0.064 0.000 1.136 62 D CA 0.558 54.527 54.000 -0.051 0.000 1.010 62 D CB 0.287 41.071 40.800 -0.026 0.000 1.084 62 D HN 0.486 nan 8.370 nan 0.000 0.495 63 A N 2.050 124.820 122.820 -0.083 0.000 2.067 63 A HA -0.017 4.303 4.320 0.000 0.000 0.217 63 A C 1.149 178.685 177.584 -0.079 0.000 1.156 63 A CA 0.236 52.223 52.037 -0.084 0.000 0.683 63 A CB -0.223 18.715 19.000 -0.102 0.000 0.808 63 A HN 0.499 nan 8.150 nan 0.000 0.455 64 K N -0.695 119.653 120.400 -0.087 0.000 3.148 64 K HA -0.160 4.161 4.320 0.000 0.000 0.267 64 K C -0.803 175.746 176.600 -0.084 0.000 0.996 64 K CA 0.473 56.703 56.287 -0.094 0.000 0.737 64 K CB -1.727 30.719 32.500 -0.090 0.000 1.308 64 K HN 0.616 nan 8.250 nan 0.000 0.470 65 I N 0.628 121.148 120.570 -0.084 0.000 2.742 65 I HA -0.141 4.029 4.170 0.000 0.000 0.287 65 I C 1.646 177.730 176.117 -0.055 0.000 1.186 65 I CA 0.603 61.865 61.300 -0.064 0.000 1.417 65 I CB 0.868 38.832 38.000 -0.060 0.000 1.377 65 I HN 0.432 nan 8.210 nan 0.000 0.556 66 A N 4.390 127.188 122.820 -0.037 0.000 2.169 66 A HA 0.138 4.458 4.320 0.000 0.000 0.210 66 A C 0.381 177.963 177.584 -0.004 0.000 1.168 66 A CA 0.636 52.661 52.037 -0.021 0.000 0.813 66 A CB 0.041 19.032 19.000 -0.015 0.000 0.861 66 A HN 0.768 nan 8.150 nan 0.000 0.481 67 D N -4.550 115.847 120.400 -0.005 0.000 2.926 67 D HA 0.402 5.043 4.640 0.000 0.000 0.282 67 D C -0.447 175.855 176.300 0.004 0.000 1.201 67 D CA 0.578 54.582 54.000 0.006 0.000 0.735 67 D CB 0.479 41.284 40.800 0.009 0.000 1.257 67 D HN 1.053 nan 8.370 nan 0.000 0.428 68 A N 0.214 123.041 122.820 0.011 0.000 2.800 68 A HA -0.024 4.296 4.320 0.000 0.000 0.292 68 A C 1.506 179.100 177.584 0.016 0.000 1.474 68 A CA 2.060 54.105 52.037 0.013 0.000 0.744 68 A CB -2.188 16.816 19.000 0.007 0.000 1.044 68 A HN 1.043 nan 8.150 nan 0.000 0.489 69 G N -0.242 108.571 108.800 0.022 0.000 2.446 69 G HA2 -0.245 3.716 3.960 0.000 0.000 0.217 69 G HA3 -0.245 3.716 3.960 0.000 0.000 0.217 69 G C 1.394 176.323 174.900 0.048 0.000 1.168 69 G CA 1.340 46.457 45.100 0.028 0.000 0.771 69 G HN 0.768 nan 8.290 nan 0.000 0.551 70 K N -0.107 120.325 120.400 0.054 0.000 2.057 70 K HA 0.072 4.392 4.320 0.000 0.000 0.206 70 K C 2.461 179.102 176.600 0.069 0.000 1.050 70 K CA 0.936 57.266 56.287 0.072 0.000 0.935 70 K CB -0.218 32.320 32.500 0.063 0.000 0.715 70 K HN 0.332 nan 8.250 nan 0.000 0.439 71 I N 1.095 121.692 120.570 0.045 0.000 2.163 71 I HA -0.282 3.888 4.170 0.000 0.000 0.240 71 I C 2.296 178.424 176.117 0.019 0.000 1.081 71 I CA 1.287 62.608 61.300 0.034 0.000 1.353 71 I CB -0.242 37.771 38.000 0.022 0.000 1.054 71 I HN 0.100 nan 8.210 nan 0.000 0.407 72 L N 0.378 121.603 121.223 0.004 0.000 2.093 72 L HA -0.177 4.163 4.340 0.000 0.000 0.208 72 L C 2.859 179.699 176.870 -0.050 0.000 1.085 72 L CA 1.591 56.414 54.840 -0.028 0.000 0.755 72 L CB -0.518 41.520 42.059 -0.035 0.000 0.904 72 L HN 0.375 nan 8.230 nan 0.000 0.435 73 S N -0.124 115.574 115.700 -0.004 0.000 2.368 73 S HA -0.274 4.196 4.470 0.000 0.000 0.224 73 S C 2.093 176.729 174.600 0.060 0.000 1.029 73 S CA 1.115 59.322 58.200 0.013 0.000 0.988 73 S CB -0.472 62.845 63.200 0.195 0.000 0.838 73 S HN 0.363 nan 8.310 nan 0.000 0.462 74 R N 0.765 121.329 120.500 0.107 0.000 2.105 74 R HA -0.003 4.337 4.340 0.000 0.000 0.239 74 R C 2.429 178.713 176.300 -0.026 0.000 1.135 74 R CA 1.675 57.831 56.100 0.092 0.000 0.967 74 R CB -0.415 29.974 30.300 0.148 0.000 0.861 74 R HN 0.495 nan 8.270 nan 0.000 0.442 75 M N -0.484 119.092 119.600 -0.040 0.000 2.086 75 M HA -0.224 4.257 4.480 0.000 0.000 0.261 75 M C 2.509 178.725 176.300 -0.140 0.000 1.067 75 M CA 1.571 56.831 55.300 -0.067 0.000 1.116 75 M CB -0.199 32.368 32.600 -0.055 0.000 1.348 75 M HN 0.308 nan 8.290 nan 0.000 0.407 76 C N -0.377 118.785 119.300 -0.229 0.000 2.446 76 C HA -0.121 4.339 4.460 0.000 0.000 0.277 76 C C 2.498 177.220 174.990 -0.447 0.000 1.275 76 C CA 0.505 59.310 59.018 -0.355 0.000 1.727 76 C CB -1.143 26.305 27.740 -0.487 0.000 2.010 76 C HN 0.433 nan 8.230 nan 0.000 0.486 77 F N 1.314 121.038 119.950 -0.377 0.000 2.206 77 F HA -0.061 4.467 4.527 0.000 0.000 0.298 77 F C 2.372 177.745 175.800 -0.712 0.000 1.090 77 F CA 1.289 58.872 58.000 -0.696 0.000 1.323 77 F CB -0.900 37.327 39.000 -1.288 0.000 1.028 77 F HN 0.337 nan 8.300 nan 0.000 0.492 78 E N -0.081 119.920 120.200 -0.332 0.000 2.204 78 E HA -0.153 4.197 4.350 0.000 0.000 0.195 78 E C 2.040 178.629 176.600 -0.019 0.000 0.990 78 E CA 0.915 57.286 56.400 -0.049 0.000 0.821 78 E CB -0.264 29.458 29.700 0.037 0.000 0.750 78 E HN 0.330 nan 8.360 nan 0.000 0.477 79 A N 0.672 123.448 122.820 -0.074 0.000 2.259 79 A HA -0.003 4.317 4.320 0.000 0.000 0.208 79 A C 0.163 177.720 177.584 -0.045 0.000 1.201 79 A CA 0.450 52.455 52.037 -0.053 0.000 0.824 79 A CB -0.498 18.457 19.000 -0.076 0.000 0.838 79 A HN 0.423 nan 8.150 nan 0.000 0.485 80 N N -2.748 115.932 118.700 -0.032 0.000 2.937 80 N HA -0.139 4.601 4.740 0.000 0.000 0.248 80 N C 0.179 175.686 175.510 -0.005 0.000 1.069 80 N CA 0.116 53.176 53.050 0.016 0.000 0.822 80 N CB -1.752 36.751 38.487 0.027 0.000 1.122 80 N HN 0.698 nan 8.380 nan 0.000 0.554 81 A N 0.324 123.095 122.820 -0.081 0.000 2.483 81 A HA 0.105 4.425 4.320 0.000 0.000 0.238 81 A C 1.038 178.666 177.584 0.074 0.000 1.070 81 A CA 0.453 52.416 52.037 -0.123 0.000 0.770 81 A CB 0.336 19.107 19.000 -0.382 0.000 1.008 81 A HN 0.249 nan 8.150 nan 0.000 0.497 82 D N 0.318 120.731 120.400 0.023 0.000 2.201 82 D HA 0.022 4.662 4.640 0.000 0.000 0.209 82 D C -0.266 176.280 176.300 0.410 0.000 0.961 82 D CA 1.144 55.205 54.000 0.101 0.000 0.861 82 D CB 0.151 40.783 40.800 -0.280 0.000 0.997 82 D HN 0.637 nan 8.370 nan 0.000 0.486 83 W N 0.821 122.165 121.300 0.072 0.000 2.950 83 W HA 0.464 5.125 4.660 0.000 0.000 0.340 83 W C -0.383 176.057 176.519 -0.131 0.000 1.139 83 W CA -1.294 56.081 57.345 0.051 0.000 1.188 83 W CB 0.830 30.296 29.460 0.009 0.000 1.426 83 W HN -0.363 nan 8.180 nan 0.000 0.531 84 V N -0.770 119.208 119.914 0.107 0.000 2.925 84 V HA 0.883 5.003 4.120 0.000 0.000 0.311 84 V C -0.254 175.810 176.094 -0.049 0.000 1.104 84 V CA -1.007 61.244 62.300 -0.082 0.000 0.954 84 V CB 1.283 32.946 31.823 -0.268 0.000 1.022 84 V HN 0.562 nan 8.190 nan 0.000 0.427 85 T N 0.706 115.209 114.554 -0.085 0.000 2.867 85 T HA 0.803 5.153 4.350 0.000 0.000 0.282 85 T C -0.473 174.148 174.700 -0.132 0.000 1.000 85 T CA -0.671 61.358 62.100 -0.118 0.000 1.042 85 T CB 1.513 70.316 68.868 -0.109 0.000 0.973 85 T HN 0.996 nan 8.240 nan 0.000 0.465 86 V N 3.645 123.451 119.914 -0.179 0.000 2.495 86 V HA 0.441 4.561 4.120 0.000 0.000 0.298 86 V C 0.069 176.019 176.094 -0.240 0.000 1.031 86 V CA -1.053 61.138 62.300 -0.182 0.000 0.871 86 V CB 1.481 33.193 31.823 -0.186 0.000 0.988 86 V HN 0.980 nan 8.190 nan 0.000 0.432 87 I N 5.050 125.514 120.570 -0.177 0.000 2.696 87 I HA 0.117 4.287 4.170 0.000 0.000 0.284 87 I C 1.663 177.671 176.117 -0.182 0.000 1.129 87 I CA 0.089 61.284 61.300 -0.176 0.000 1.410 87 I CB 1.141 39.077 38.000 -0.107 0.000 1.399 87 I HN 0.963 nan 8.210 nan 0.000 0.579 88 C N 4.089 123.265 119.300 -0.206 0.000 2.411 88 C HA -0.168 4.292 4.460 0.000 0.000 0.279 88 C C 2.718 177.809 174.990 0.168 0.000 1.288 88 C CA 0.688 59.629 59.018 -0.129 0.000 1.764 88 C CB -2.560 25.094 27.740 -0.144 0.000 1.974 88 C HN 0.927 nan 8.230 nan 0.000 0.498 89 C N 1.688 121.058 119.300 0.118 0.000 2.522 89 C HA 0.565 5.025 4.460 0.000 0.000 0.271 89 C C 1.718 176.786 174.990 0.131 0.000 1.425 89 C CA -0.703 58.411 59.018 0.160 0.000 1.751 89 C CB -2.249 25.576 27.740 0.141 0.000 1.775 89 C HN 0.793 nan 8.230 nan 0.000 0.557 90 A N 1.625 124.499 122.820 0.091 0.000 2.561 90 A HA 0.261 4.581 4.320 0.000 0.000 0.234 90 A C 0.146 177.803 177.584 0.121 0.000 1.055 90 A CA 0.368 52.450 52.037 0.074 0.000 0.756 90 A CB -0.182 18.834 19.000 0.027 0.000 0.986 90 A HN 0.700 nan 8.150 nan 0.000 0.505 91 D N 0.810 121.265 120.400 0.091 0.000 2.506 91 D HA 0.007 4.647 4.640 0.000 0.000 0.234 91 D C 1.075 177.444 176.300 0.113 0.000 1.143 91 D CA 0.151 54.207 54.000 0.093 0.000 0.871 91 D CB 0.267 41.106 40.800 0.065 0.000 1.190 91 D HN 0.401 nan 8.370 nan 0.000 0.459 92 I N 3.278 123.921 120.570 0.122 0.000 2.423 92 I HA -0.243 3.927 4.170 0.000 0.000 0.254 92 I C 1.510 177.692 176.117 0.109 0.000 1.151 92 I CA 1.353 62.740 61.300 0.145 0.000 1.421 92 I CB -0.326 37.745 38.000 0.119 0.000 1.079 92 I HN 0.485 nan 8.210 nan 0.000 0.431 93 N N -0.450 118.297 118.700 0.079 0.000 2.396 93 N HA -0.106 4.634 4.740 0.000 0.000 0.180 93 N C 1.668 177.213 175.510 0.058 0.000 1.028 93 N CA 1.596 54.683 53.050 0.062 0.000 0.893 93 N CB -0.237 38.280 38.487 0.049 0.000 0.967 93 N HN 0.411 nan 8.380 nan 0.000 0.440 94 T N 1.192 115.781 114.554 0.058 0.000 2.737 94 T HA -0.043 4.307 4.350 0.000 0.000 0.265 94 T C 2.098 176.821 174.700 0.038 0.000 1.038 94 T CA 1.289 63.415 62.100 0.043 0.000 1.144 94 T CB -0.217 68.671 68.868 0.034 0.000 0.866 94 T HN 0.299 nan 8.240 nan 0.000 0.434 95 A N 1.825 124.673 122.820 0.048 0.000 1.902 95 A HA -0.131 4.189 4.320 0.000 0.000 0.217 95 A C 2.262 179.877 177.584 0.051 0.000 1.181 95 A CA 1.581 53.635 52.037 0.028 0.000 0.623 95 A CB -0.442 18.590 19.000 0.054 0.000 0.818 95 A HN 0.446 nan 8.150 nan 0.000 0.443 96 K N -0.870 119.573 120.400 0.071 0.000 2.057 96 K HA -0.098 4.222 4.320 0.000 0.000 0.207 96 K C 2.142 178.775 176.600 0.055 0.000 1.049 96 K CA 1.105 57.431 56.287 0.065 0.000 0.931 96 K CB -0.446 32.093 32.500 0.065 0.000 0.714 96 K HN 0.474 nan 8.250 nan 0.000 0.440 97 G N 1.124 109.957 108.800 0.054 0.000 2.418 97 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 97 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 97 G C 1.620 176.562 174.900 0.070 0.000 1.158 97 G CA 0.926 46.060 45.100 0.056 0.000 0.771 97 G HN 0.352 nan 8.290 nan 0.000 0.545 98 A N 0.247 123.110 122.820 0.071 0.000 1.930 98 A HA 0.120 4.440 4.320 0.000 0.000 0.217 98 A C 2.326 179.982 177.584 0.120 0.000 1.175 98 A CA 1.541 53.641 52.037 0.106 0.000 0.627 98 A CB -0.372 18.673 19.000 0.074 0.000 0.815 98 A HN 0.397 nan 8.150 nan 0.000 0.443 99 L N 0.183 121.451 121.223 0.074 0.000 2.093 99 L HA -0.122 4.218 4.340 0.000 0.000 0.208 99 L C 1.892 178.784 176.870 0.036 0.000 1.085 99 L CA 2.586 57.459 54.840 0.055 0.000 0.755 99 L CB -0.608 41.476 42.059 0.042 0.000 0.904 99 L HN 0.478 nan 8.230 nan 0.000 0.435 100 D N -1.400 119.025 120.400 0.042 0.000 2.117 100 D HA -0.183 4.457 4.640 0.000 0.000 0.197 100 D C 2.115 178.434 176.300 0.031 0.000 0.987 100 D CA 1.449 55.467 54.000 0.030 0.000 0.829 100 D CB 0.096 40.917 40.800 0.035 0.000 0.961 100 D HN 0.199 nan 8.370 nan 0.000 0.460 101 V N 0.569 120.524 119.914 0.069 0.000 2.358 101 V HA -0.181 3.939 4.120 0.000 0.000 0.246 101 V C 2.538 178.632 176.094 0.001 0.000 1.047 101 V CA 1.632 64.002 62.300 0.117 0.000 1.035 101 V CB -0.894 31.055 31.823 0.210 0.000 0.658 101 V HN 0.326 nan 8.190 nan 0.000 0.452 102 A N -0.050 122.685 122.820 -0.142 0.000 1.917 102 A HA -0.305 4.016 4.320 0.000 0.000 0.219 102 A C 2.266 179.677 177.584 -0.289 0.000 1.182 102 A CA 2.295 54.009 52.037 -0.538 0.000 0.633 102 A CB -0.521 18.383 19.000 -0.161 0.000 0.819 102 A HN 0.559 nan 8.150 nan 0.000 0.448 103 K N -0.316 120.017 120.400 -0.112 0.000 2.152 103 K HA -0.174 4.147 4.320 0.000 0.000 0.206 103 K C 1.841 178.387 176.600 -0.089 0.000 1.048 103 K CA 1.583 57.828 56.287 -0.071 0.000 0.933 103 K CB -0.202 32.276 32.500 -0.036 0.000 0.721 103 K HN 0.666 nan 8.250 nan 0.000 0.447 104 E N -0.352 119.785 120.200 -0.104 0.000 2.204 104 E HA -0.158 4.192 4.350 0.000 0.000 0.195 104 E C 1.044 177.425 176.600 -0.366 0.000 0.990 104 E CA 0.974 57.240 56.400 -0.222 0.000 0.821 104 E CB -0.016 29.511 29.700 -0.288 0.000 0.750 104 E HN 0.304 nan 8.360 nan 0.000 0.477 105 F N 0.228 120.043 119.950 -0.225 0.000 2.678 105 F HA 0.202 4.729 4.527 0.000 0.000 0.305 105 F C 0.276 175.987 175.800 -0.149 0.000 1.090 105 F CA -0.344 57.538 58.000 -0.196 0.000 1.272 105 F CB 0.341 39.149 39.000 -0.320 0.000 1.060 105 F HN -0.173 nan 8.300 nan 0.000 0.576 106 N N 0.843 119.535 118.700 -0.014 0.000 2.721 106 N HA -0.156 4.585 4.740 0.000 0.000 0.249 106 N C 0.375 175.923 175.510 0.063 0.000 1.072 106 N CA 0.840 53.900 53.050 0.017 0.000 0.710 106 N CB -1.280 37.228 38.487 0.034 0.000 0.993 106 N HN 0.499 nan 8.380 nan 0.000 0.547 107 G N -1.031 107.761 108.800 -0.013 0.000 2.828 107 G HA2 0.590 4.550 3.960 0.000 0.000 0.244 107 G HA3 0.590 4.550 3.960 0.000 0.000 0.244 107 G C -0.677 174.336 174.900 0.188 0.000 1.365 107 G CA 0.105 45.298 45.100 0.155 0.000 1.041 107 G HN 0.169 nan 8.290 nan 0.000 0.560 108 D N -2.600 118.034 120.400 0.389 0.000 2.615 108 D HA 0.539 5.179 4.640 0.000 0.000 0.267 108 D C -1.166 175.242 176.300 0.181 0.000 1.236 108 D CA -0.247 53.854 54.000 0.169 0.000 0.839 108 D CB 2.251 43.032 40.800 -0.032 0.000 1.380 108 D HN 0.230 nan 8.370 nan 0.000 0.433 109 V N 1.589 121.512 119.914 0.014 0.000 2.680 109 V HA 0.510 4.630 4.120 0.000 0.000 0.309 109 V C -0.482 175.508 176.094 -0.173 0.000 1.052 109 V CA -0.665 61.622 62.300 -0.022 0.000 0.908 109 V CB 1.853 33.674 31.823 -0.002 0.000 1.001 109 V HN 0.431 nan 8.190 nan 0.000 0.431 110 Q N 3.649 123.323 119.800 -0.211 0.000 2.365 110 Q HA 0.597 4.937 4.340 0.000 0.000 0.269 110 Q C -1.352 174.435 176.000 -0.356 0.000 1.061 110 Q CA -0.891 54.732 55.803 -0.299 0.000 0.816 110 Q CB 2.860 31.425 28.738 -0.289 0.000 1.325 110 Q HN 0.473 nan 8.270 nan 0.000 0.446 111 I N 1.879 122.132 120.570 -0.528 0.000 2.325 111 I HA 0.126 4.296 4.170 0.000 0.000 0.291 111 I C 0.116 175.858 176.117 -0.624 0.000 1.019 111 I CA -0.168 60.693 61.300 -0.731 0.000 1.302 111 I CB 0.761 37.943 38.000 -1.363 0.000 1.401 111 I HN 0.659 nan 8.210 nan 0.000 0.485 112 D N 7.152 127.276 120.400 -0.461 0.000 2.277 112 D HA 0.193 4.833 4.640 0.000 0.000 0.249 112 D C 0.159 176.210 176.300 -0.415 0.000 1.134 112 D CA -0.309 53.494 54.000 -0.329 0.000 0.863 112 D CB 1.423 42.118 40.800 -0.175 0.000 1.143 112 D HN 0.439 nan 8.370 nan 0.000 0.458 113 L N 3.461 124.436 121.223 -0.414 0.000 2.912 113 L HA 0.134 4.474 4.340 0.000 0.000 0.240 113 L C 0.668 177.403 176.870 -0.225 0.000 1.262 113 L CA -0.250 54.252 54.840 -0.565 0.000 1.058 113 L CB 0.198 41.761 42.059 -0.828 0.000 1.383 113 L HN 0.226 nan 8.230 nan 0.000 0.512 114 T N 1.152 115.597 114.554 -0.182 0.000 2.853 114 T HA 0.427 4.777 4.350 0.000 0.000 0.298 114 T C 0.927 175.609 174.700 -0.029 0.000 0.978 114 T CA 0.881 62.885 62.100 -0.160 0.000 1.152 114 T CB 1.187 69.870 68.868 -0.309 0.000 0.914 114 T HN 0.693 nan 8.240 nan 0.000 0.539 115 G N 2.763 111.570 108.800 0.011 0.000 2.498 115 G HA2 -0.248 3.713 3.960 0.000 0.000 0.245 115 G HA3 -0.248 3.713 3.960 0.000 0.000 0.245 115 G C -0.616 174.388 174.900 0.173 0.000 1.204 115 G CA -0.234 44.910 45.100 0.073 0.000 0.933 115 G HN 0.856 nan 8.290 nan 0.000 0.574 116 Y N 3.236 123.573 120.300 0.061 0.000 2.365 116 Y HA 0.580 5.130 4.550 0.000 0.000 0.340 116 Y C 0.577 176.564 175.900 0.146 0.000 1.016 116 Y CA 0.017 58.121 58.100 0.006 0.000 1.196 116 Y CB 0.335 38.781 38.460 -0.023 0.000 1.167 116 Y HN 0.816 nan 8.280 nan 0.000 0.509 117 W N 4.221 125.075 121.300 -0.745 0.000 2.988 117 W HA 0.632 5.292 4.660 0.000 0.000 0.355 117 W C -1.792 174.258 176.519 -0.780 0.000 1.233 117 W CA -0.712 56.263 57.345 -0.616 0.000 1.176 117 W CB 0.724 30.066 29.460 -0.196 0.000 1.477 117 W HN 0.617 nan 8.180 nan 0.000 0.582 118 T N -3.246 111.089 114.554 -0.364 0.000 2.916 118 T HA 0.365 4.715 4.350 0.000 0.000 0.292 118 T C -0.154 174.383 174.700 -0.272 0.000 1.055 118 T CA -0.469 61.359 62.100 -0.453 0.000 1.009 118 T CB 2.116 70.849 68.868 -0.226 0.000 1.118 118 T HN 0.518 nan 8.240 nan 0.000 0.497 119 W N 0.252 121.520 121.300 -0.053 0.000 2.425 119 W HA 0.089 4.749 4.660 0.000 0.000 0.277 119 W C 2.470 178.975 176.519 -0.023 0.000 1.231 119 W CA 0.813 58.189 57.345 0.052 0.000 1.248 119 W CB -0.007 29.472 29.460 0.031 0.000 1.117 119 W HN 0.944 nan 8.180 nan 0.000 0.568 120 E N 0.596 120.852 120.200 0.095 0.000 2.077 120 E HA -0.270 4.080 4.350 0.000 0.000 0.193 120 E C 1.956 178.462 176.600 -0.157 0.000 0.989 120 E CA 1.444 57.843 56.400 -0.001 0.000 0.800 120 E CB -0.164 29.534 29.700 -0.002 0.000 0.746 120 E HN 0.381 nan 8.360 nan 0.000 0.452 121 Q N -0.094 119.532 119.800 -0.290 0.000 2.084 121 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 121 Q C 2.195 177.411 176.000 -1.306 0.000 0.978 121 Q CA 1.385 56.787 55.803 -0.668 0.000 0.844 121 Q CB -0.162 28.218 28.738 -0.596 0.000 0.898 121 Q HN 0.355 nan 8.270 nan 0.000 0.426 122 A N 0.699 122.947 122.820 -0.954 0.000 1.908 122 A HA -0.285 4.036 4.320 0.000 0.000 0.218 122 A C 2.033 179.612 177.584 -0.008 0.000 1.181 122 A CA 1.756 53.481 52.037 -0.520 0.000 0.627 122 A CB -0.554 18.551 19.000 0.175 0.000 0.818 122 A HN 0.266 nan 8.150 nan 0.000 0.445 123 Q N -0.108 119.688 119.800 -0.005 0.000 2.124 123 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 123 Q C 2.122 178.109 176.000 -0.020 0.000 0.977 123 Q CA 2.156 57.977 55.803 0.031 0.000 0.850 123 Q CB -0.430 28.328 28.738 0.033 0.000 0.901 123 Q HN 0.769 nan 8.270 nan 0.000 0.429 124 Q N -1.285 118.430 119.800 -0.142 0.000 2.084 124 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 124 Q C 1.749 177.772 176.000 0.039 0.000 0.978 124 Q CA 1.480 57.225 55.803 -0.096 0.000 0.844 124 Q CB -0.294 28.344 28.738 -0.166 0.000 0.898 124 Q HN 0.527 nan 8.270 nan 0.000 0.426 125 W N 0.806 122.185 121.300 0.132 0.000 2.338 125 W HA -0.130 4.530 4.660 0.000 0.000 0.304 125 W C 2.303 178.928 176.519 0.176 0.000 1.212 125 W CA 0.700 58.135 57.345 0.149 0.000 1.264 125 W CB -0.903 28.653 29.460 0.161 0.000 1.142 125 W HN 0.176 nan 8.180 nan 0.000 0.512 126 R N 1.086 121.808 120.500 0.370 0.000 2.073 126 R HA -0.141 4.199 4.340 0.000 0.000 0.234 126 R C 1.626 177.961 176.300 0.058 0.000 1.134 126 R CA 2.046 58.201 56.100 0.091 0.000 0.952 126 R CB -0.975 29.249 30.300 -0.126 0.000 0.850 126 R HN -0.049 nan 8.270 nan 0.000 0.433 127 D N -0.358 120.078 120.400 0.060 0.000 2.218 127 D HA -0.088 4.552 4.640 0.000 0.000 0.204 127 D C 1.325 177.659 176.300 0.058 0.000 0.976 127 D CA 1.473 55.497 54.000 0.039 0.000 0.853 127 D CB -0.198 40.619 40.800 0.028 0.000 0.939 127 D HN 0.367 nan 8.370 nan 0.000 0.481 128 A N -0.353 122.528 122.820 0.101 0.000 2.206 128 A HA 0.378 4.699 4.320 0.000 0.000 0.211 128 A C 1.776 179.413 177.584 0.088 0.000 1.158 128 A CA 1.159 53.256 52.037 0.101 0.000 0.761 128 A CB -0.128 18.957 19.000 0.141 0.000 0.801 128 A HN 0.263 nan 8.150 nan 0.000 0.473 129 G N -1.127 107.724 108.800 0.086 0.000 2.144 129 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 129 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 129 G C -0.034 174.912 174.900 0.077 0.000 0.988 129 G CA -0.045 45.091 45.100 0.059 0.000 0.659 129 G HN 0.267 nan 8.290 nan 0.000 0.522 130 I N 1.612 122.269 120.570 0.146 0.000 2.533 130 I HA 0.361 4.532 4.170 0.000 0.000 0.284 130 I C 1.582 177.836 176.117 0.228 0.000 1.109 130 I CA 1.226 62.626 61.300 0.167 0.000 1.412 130 I CB 0.834 38.974 38.000 0.233 0.000 1.396 130 I HN 0.173 nan 8.210 nan 0.000 0.543 131 G N 6.271 115.146 108.800 0.124 0.000 3.192 131 G HA2 0.159 4.119 3.960 0.000 0.000 0.239 131 G HA3 0.159 4.119 3.960 0.000 0.000 0.239 131 G C 0.419 175.398 174.900 0.131 0.000 1.084 131 G CA -0.057 45.117 45.100 0.123 0.000 0.784 131 G HN 0.592 nan 8.290 nan 0.000 0.540 132 Q N 0.131 119.951 119.800 0.034 0.000 2.331 132 Q HA 0.543 4.883 4.340 0.000 0.000 0.272 132 Q C -1.230 174.593 176.000 -0.296 0.000 1.062 132 Q CA -0.830 54.896 55.803 -0.129 0.000 0.806 132 Q CB 3.369 31.932 28.738 -0.291 0.000 1.312 132 Q HN 0.148 nan 8.270 nan 0.000 0.431 133 V N -1.583 118.118 119.914 -0.356 0.000 3.040 133 V HA 0.751 4.871 4.120 0.000 0.000 0.312 133 V C -0.758 175.152 176.094 -0.306 0.000 1.115 133 V CA -0.851 61.154 62.300 -0.491 0.000 0.998 133 V CB 2.106 33.492 31.823 -0.729 0.000 1.042 133 V HN 0.477 nan 8.190 nan 0.000 0.433 134 V N 3.024 122.758 119.914 -0.299 0.000 2.313 134 V HA 0.338 4.458 4.120 0.000 0.000 0.278 134 V C -0.706 175.326 176.094 -0.103 0.000 1.017 134 V CA -0.408 61.788 62.300 -0.173 0.000 0.823 134 V CB 0.813 32.548 31.823 -0.146 0.000 1.010 134 V HN 0.888 nan 8.190 nan 0.000 0.443 135 Y N 4.727 124.981 120.300 -0.076 0.000 2.393 135 Y HA 0.417 4.968 4.550 0.000 0.000 0.338 135 Y C 0.119 176.145 175.900 0.211 0.000 1.029 135 Y CA 0.095 58.246 58.100 0.085 0.000 1.239 135 Y CB 0.350 38.921 38.460 0.186 0.000 1.170 135 Y HN 0.742 nan 8.280 nan 0.000 0.515 136 H N 6.024 124.967 119.070 -0.211 0.000 3.108 136 H HA 0.324 4.880 4.556 0.000 0.000 0.329 136 H C -0.758 174.464 175.328 -0.178 0.000 0.978 136 H CA -1.069 54.948 56.048 -0.052 0.000 1.413 136 H CB 0.633 30.332 29.762 -0.105 0.000 1.670 136 H HN 0.720 nan 8.280 nan 0.000 0.512 137 R N 3.868 124.403 120.500 0.058 0.000 2.370 137 R HA 0.076 4.416 4.340 0.000 0.000 0.309 137 R C -0.262 176.017 176.300 -0.034 0.000 1.059 137 R CA -0.094 55.878 56.100 -0.212 0.000 0.981 137 R CB 0.654 30.551 30.300 -0.672 0.000 0.972 137 R HN 0.556 nan 8.270 nan 0.000 0.437 138 S N 3.309 118.933 115.700 -0.126 0.000 2.546 138 S HA -0.046 4.424 4.470 0.000 0.000 0.290 138 S C 1.645 176.204 174.600 -0.068 0.000 1.290 138 S CA -0.197 57.922 58.200 -0.134 0.000 1.069 138 S CB 0.862 63.989 63.200 -0.122 0.000 0.846 138 S HN 0.567 nan 8.310 nan 0.000 0.495 139 V N 2.076 121.965 119.914 -0.041 0.000 2.626 139 V HA -0.037 4.083 4.120 0.000 0.000 0.252 139 V C 1.684 177.771 176.094 -0.012 0.000 1.067 139 V CA 1.862 64.165 62.300 0.005 0.000 1.081 139 V CB -0.754 31.087 31.823 0.030 0.000 0.686 139 V HN 0.800 nan 8.190 nan 0.000 0.468 140 D N 1.334 121.714 120.400 -0.034 0.000 2.149 140 D HA 0.031 4.672 4.640 0.000 0.000 0.201 140 D C 2.347 178.630 176.300 -0.030 0.000 0.972 140 D CA 1.728 55.711 54.000 -0.029 0.000 0.835 140 D CB -0.164 40.615 40.800 -0.035 0.000 0.966 140 D HN 0.591 nan 8.370 nan 0.000 0.476 141 A N 1.144 123.937 122.820 -0.045 0.000 1.902 141 A HA -0.239 4.081 4.320 0.000 0.000 0.217 141 A C 2.150 179.709 177.584 -0.042 0.000 1.181 141 A CA 1.761 53.769 52.037 -0.048 0.000 0.623 141 A CB -0.750 18.209 19.000 -0.069 0.000 0.818 141 A HN 0.234 nan 8.150 nan 0.000 0.443 142 Q N -0.329 119.445 119.800 -0.044 0.000 2.077 142 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 142 Q C 2.126 178.128 176.000 0.004 0.000 0.989 142 Q CA 2.048 57.839 55.803 -0.020 0.000 0.853 142 Q CB -0.378 28.364 28.738 0.005 0.000 0.907 142 Q HN 0.589 nan 8.270 nan 0.000 0.418 143 A N 0.361 123.183 122.820 0.004 0.000 2.015 143 A HA 0.025 4.345 4.320 0.000 0.000 0.219 143 A C 2.032 179.619 177.584 0.005 0.000 1.163 143 A CA 1.355 53.397 52.037 0.009 0.000 0.646 143 A CB -0.531 18.473 19.000 0.006 0.000 0.806 143 A HN 0.525 nan 8.150 nan 0.000 0.448 144 A N -1.798 121.020 122.820 -0.003 0.000 2.278 144 A HA 0.434 4.754 4.320 0.000 0.000 0.212 144 A C 1.601 179.184 177.584 -0.001 0.000 1.213 144 A CA 1.084 53.119 52.037 -0.004 0.000 0.840 144 A CB -0.867 18.127 19.000 -0.010 0.000 0.866 144 A HN 1.791 nan 8.150 nan 0.000 0.489 145 G N -1.743 107.059 108.800 0.003 0.000 2.159 145 G HA2 -0.181 3.779 3.960 0.000 0.000 0.227 145 G HA3 -0.181 3.779 3.960 0.000 0.000 0.227 145 G C 0.126 175.030 174.900 0.006 0.000 0.986 145 G CA -0.045 45.062 45.100 0.011 0.000 0.651 145 G HN 0.703 nan 8.290 nan 0.000 0.523 146 V N 1.458 121.365 119.914 -0.013 0.000 2.521 146 V HA 0.569 4.689 4.120 0.000 0.000 0.286 146 V C 0.988 177.059 176.094 -0.039 0.000 1.034 146 V CA 0.453 62.735 62.300 -0.031 0.000 1.045 146 V CB 0.959 32.744 31.823 -0.063 0.000 0.974 146 V HN 1.052 nan 8.190 nan 0.000 0.480 147 A N 5.081 127.899 122.820 -0.004 0.000 2.294 147 A HA 0.694 5.014 4.320 0.000 0.000 0.330 147 A C -0.755 176.852 177.584 0.039 0.000 1.133 147 A CA -0.745 51.321 52.037 0.048 0.000 0.836 147 A CB 0.494 19.557 19.000 0.104 0.000 1.190 147 A HN 0.805 nan 8.150 nan 0.000 0.492 148 W N 0.362 121.745 121.300 0.139 0.000 2.193 148 W HA 0.440 5.100 4.660 0.000 0.000 0.338 148 W C 0.849 177.424 176.519 0.094 0.000 1.310 148 W CA 1.681 59.123 57.345 0.161 0.000 1.243 148 W CB 0.742 30.319 29.460 0.194 0.000 1.165 148 W HN 0.957 nan 8.180 nan 0.000 0.566 149 G N 0.923 109.932 108.800 0.349 0.000 2.687 149 G HA2 0.153 4.113 3.960 0.000 0.000 0.291 149 G HA3 0.153 4.113 3.960 0.000 0.000 0.291 149 G C -0.037 174.961 174.900 0.163 0.000 1.420 149 G CA -0.557 44.659 45.100 0.194 0.000 0.796 149 G HN 0.311 nan 8.290 nan 0.000 0.485 150 E N -0.179 120.083 120.200 0.102 0.000 2.150 150 E HA -0.083 4.267 4.350 0.000 0.000 0.193 150 E C 2.674 179.335 176.600 0.101 0.000 0.985 150 E CA 1.191 57.636 56.400 0.075 0.000 0.814 150 E CB -0.168 29.560 29.700 0.047 0.000 0.752 150 E HN 0.482 nan 8.360 nan 0.000 0.466 151 A N 1.625 124.520 122.820 0.124 0.000 1.972 151 A HA -0.192 4.128 4.320 0.000 0.000 0.219 151 A C 1.758 179.465 177.584 0.206 0.000 1.169 151 A CA 1.592 53.718 52.037 0.148 0.000 0.635 151 A CB -0.240 18.846 19.000 0.144 0.000 0.810 151 A HN 0.100 nan 8.150 nan 0.000 0.446 152 D N 0.203 120.754 120.400 0.250 0.000 2.117 152 D HA -0.116 4.524 4.640 0.000 0.000 0.198 152 D C 1.897 178.251 176.300 0.090 0.000 0.982 152 D CA 1.037 55.204 54.000 0.278 0.000 0.828 152 D CB -0.263 40.889 40.800 0.587 0.000 0.967 152 D HN 0.342 nan 8.370 nan 0.000 0.464 153 I N 1.448 122.090 120.570 0.119 0.000 2.226 153 I HA -0.183 3.988 4.170 0.000 0.000 0.245 153 I C 2.364 178.525 176.117 0.073 0.000 1.100 153 I CA 1.106 62.449 61.300 0.072 0.000 1.374 153 I CB -1.537 36.472 38.000 0.015 0.000 1.057 153 I HN -0.032 nan 8.210 nan 0.000 0.413 154 T N 1.431 116.034 114.554 0.083 0.000 2.746 154 T HA -0.117 4.233 4.350 0.000 0.000 0.267 154 T C 2.051 176.823 174.700 0.120 0.000 1.039 154 T CA 1.652 63.800 62.100 0.080 0.000 1.142 154 T CB -0.275 68.637 68.868 0.072 0.000 0.866 154 T HN 0.461 nan 8.240 nan 0.000 0.444 155 A N 0.865 123.803 122.820 0.198 0.000 1.930 155 A HA 0.033 4.353 4.320 0.000 0.000 0.217 155 A C 2.271 180.057 177.584 0.337 0.000 1.175 155 A CA 1.037 53.328 52.037 0.423 0.000 0.627 155 A CB -0.705 18.662 19.000 0.612 0.000 0.815 155 A HN 0.514 nan 8.150 nan 0.000 0.443 156 I N -0.386 120.206 120.570 0.037 0.000 2.179 156 I HA -0.293 3.877 4.170 0.000 0.000 0.242 156 I C 2.445 178.654 176.117 0.153 0.000 1.088 156 I CA 1.708 63.036 61.300 0.048 0.000 1.357 156 I CB -0.263 37.722 38.000 -0.025 0.000 1.051 156 I HN 0.271 nan 8.210 nan 0.000 0.409 157 K N 0.282 120.760 120.400 0.129 0.000 2.063 157 K HA -0.221 4.099 4.320 0.000 0.000 0.208 157 K C 2.257 178.930 176.600 0.121 0.000 1.048 157 K CA 1.323 57.680 56.287 0.115 0.000 0.928 157 K CB -0.258 32.291 32.500 0.080 0.000 0.713 157 K HN 0.209 nan 8.250 nan 0.000 0.442 158 R N 1.244 121.817 120.500 0.122 0.000 2.083 158 R HA -0.131 4.209 4.340 0.000 0.000 0.237 158 R C 2.201 178.645 176.300 0.241 0.000 1.137 158 R CA 1.298 57.442 56.100 0.074 0.000 0.951 158 R CB -0.287 29.926 30.300 -0.144 0.000 0.851 158 R HN 0.113 nan 8.270 nan 0.000 0.434 159 L N -0.023 121.467 121.223 0.444 0.000 2.012 159 L HA -0.196 4.145 4.340 0.000 0.000 0.210 159 L C 2.722 179.842 176.870 0.417 0.000 1.073 159 L CA 1.652 56.839 54.840 0.578 0.000 0.748 159 L CB -0.547 41.832 42.059 0.533 0.000 0.891 159 L HN 0.281 nan 8.230 nan 0.000 0.431 160 S N -0.323 115.535 115.700 0.263 0.000 2.370 160 S HA -0.221 4.249 4.470 0.000 0.000 0.226 160 S C 1.653 176.316 174.600 0.105 0.000 1.033 160 S CA 1.746 60.046 58.200 0.168 0.000 1.011 160 S CB -0.273 63.002 63.200 0.124 0.000 0.852 160 S HN 0.409 nan 8.310 nan 0.000 0.457 161 D N 0.954 121.411 120.400 0.095 0.000 2.218 161 D HA -0.025 4.615 4.640 0.000 0.000 0.204 161 D C 1.714 178.022 176.300 0.012 0.000 0.976 161 D CA 0.922 54.947 54.000 0.042 0.000 0.853 161 D CB -0.306 40.510 40.800 0.028 0.000 0.939 161 D HN 0.508 nan 8.370 nan 0.000 0.481 162 M N -1.027 118.592 119.600 0.032 0.000 2.557 162 M HA 0.078 4.558 4.480 0.000 0.000 0.259 162 M C 1.296 177.456 176.300 -0.233 0.000 1.086 162 M CA 0.996 56.252 55.300 -0.074 0.000 1.096 162 M CB 0.400 32.986 32.600 -0.024 0.000 1.424 162 M HN 0.153 nan 8.290 nan 0.000 0.488 163 G N 0.030 108.732 108.800 -0.162 0.000 2.184 163 G HA2 -0.206 3.754 3.960 0.000 0.000 0.206 163 G HA3 -0.206 3.754 3.960 0.000 0.000 0.206 163 G C -0.037 174.758 174.900 -0.174 0.000 0.995 163 G CA -0.750 44.241 45.100 -0.181 0.000 0.651 163 G HN 0.378 nan 8.290 nan 0.000 0.511 164 F N 1.708 121.672 119.950 0.022 0.000 2.429 164 F HA 0.454 4.981 4.527 0.000 0.000 0.348 164 F C 1.230 176.996 175.800 -0.058 0.000 1.109 164 F CA -0.346 57.647 58.000 -0.013 0.000 1.232 164 F CB 0.800 39.815 39.000 0.026 0.000 1.157 164 F HN -0.179 nan 8.300 nan 0.000 0.564 165 K N 2.482 122.923 120.400 0.069 0.000 2.349 165 K HA 0.323 4.644 4.320 0.000 0.000 0.288 165 K C -0.878 175.719 176.600 -0.004 0.000 1.058 165 K CA -0.344 55.897 56.287 -0.076 0.000 0.953 165 K CB 0.952 33.222 32.500 -0.383 0.000 0.997 165 K HN 0.310 nan 8.250 nan 0.000 0.477 166 V N 3.390 123.307 119.914 0.004 0.000 2.394 166 V HA 0.152 4.272 4.120 0.000 0.000 0.282 166 V C 0.149 176.175 176.094 -0.114 0.000 1.031 166 V CA -0.661 61.621 62.300 -0.028 0.000 0.881 166 V CB 1.592 33.426 31.823 0.017 0.000 0.982 166 V HN 0.741 nan 8.190 nan 0.000 0.451 167 T N 4.570 119.036 114.554 -0.147 0.000 2.837 167 T HA 0.563 4.914 4.350 0.000 0.000 0.285 167 T C -0.252 174.313 174.700 -0.225 0.000 0.984 167 T CA -0.286 61.671 62.100 -0.238 0.000 1.049 167 T CB 1.595 70.340 68.868 -0.206 0.000 0.947 167 T HN 0.373 nan 8.240 nan 0.000 0.472 168 V N 2.391 122.084 119.914 -0.368 0.000 2.459 168 V HA 0.870 4.990 4.120 0.000 0.000 0.295 168 V C 0.003 175.992 176.094 -0.175 0.000 1.029 168 V CA -0.629 61.503 62.300 -0.280 0.000 0.874 168 V CB 1.216 32.633 31.823 -0.677 0.000 0.985 168 V HN 1.121 nan 8.190 nan 0.000 0.438 169 A N 2.944 125.759 122.820 -0.009 0.000 2.606 169 A HA 0.983 5.303 4.320 0.000 0.000 0.293 169 A C -0.106 177.617 177.584 0.231 0.000 1.082 169 A CA -0.263 51.716 52.037 -0.098 0.000 0.685 169 A CB 2.088 20.719 19.000 -0.616 0.000 1.284 169 A HN 2.113 nan 8.150 nan 0.000 0.408 170 G N -0.281 108.674 108.800 0.258 0.000 2.594 170 G HA2 0.516 4.476 3.960 0.000 0.000 0.422 170 G HA3 0.516 4.476 3.960 0.000 0.000 0.422 170 G C 1.057 176.225 174.900 0.447 0.000 1.190 170 G CA 0.678 46.015 45.100 0.395 0.000 1.234 170 G HN 2.718 nan 8.290 nan 0.000 0.584 171 G N 0.169 109.143 108.800 0.290 0.000 2.321 171 G HA2 -0.202 3.759 3.960 0.000 0.000 0.287 171 G HA3 -0.202 3.759 3.960 0.000 0.000 0.287 171 G C 0.717 175.811 174.900 0.325 0.000 1.018 171 G CA 0.693 45.951 45.100 0.264 0.000 0.855 171 G HN 1.471 nan 8.290 nan 0.000 0.507 172 L N -0.118 121.291 121.223 0.309 0.000 2.455 172 L HA 0.449 4.790 4.340 0.000 0.000 0.272 172 L C 1.002 178.060 176.870 0.313 0.000 1.174 172 L CA 0.383 55.394 54.840 0.284 0.000 0.869 172 L CB 0.748 42.925 42.059 0.197 0.000 1.130 172 L HN 0.406 nan 8.230 nan 0.000 0.474 173 A N 2.685 125.661 122.820 0.261 0.000 2.313 173 A HA 0.446 4.766 4.320 0.000 0.000 0.323 173 A C 0.474 178.057 177.584 -0.001 0.000 1.133 173 A CA -0.699 51.453 52.037 0.191 0.000 0.847 173 A CB 1.038 20.101 19.000 0.106 0.000 1.308 173 A HN 0.692 nan 8.150 nan 0.000 0.475 174 L N -0.052 120.971 121.223 -0.332 0.000 2.081 174 L HA -0.157 4.183 4.340 0.000 0.000 0.212 174 L C 1.808 178.512 176.870 -0.277 0.000 1.080 174 L CA 2.508 56.972 54.840 -0.626 0.000 0.754 174 L CB -0.593 41.120 42.059 -0.578 0.000 0.893 174 L HN 0.821 nan 8.230 nan 0.000 0.433 175 E N -0.343 119.774 120.200 -0.138 0.000 2.338 175 E HA -0.138 4.212 4.350 0.000 0.000 0.197 175 E C 1.729 178.309 176.600 -0.034 0.000 1.007 175 E CA 0.953 57.310 56.400 -0.071 0.000 0.849 175 E CB -0.298 29.384 29.700 -0.030 0.000 0.774 175 E HN 0.562 nan 8.360 nan 0.000 0.506 176 D N -0.159 120.239 120.400 -0.004 0.000 2.317 176 D HA -0.038 4.602 4.640 0.000 0.000 0.211 176 D C 1.745 178.099 176.300 0.091 0.000 0.966 176 D CA 0.334 54.358 54.000 0.040 0.000 0.876 176 D CB 0.088 40.935 40.800 0.078 0.000 0.927 176 D HN 0.238 nan 8.370 nan 0.000 0.519 177 L N 0.818 122.059 121.223 0.029 0.000 2.083 177 L HA -0.128 4.212 4.340 0.000 0.000 0.209 177 L C -0.465 176.524 176.870 0.198 0.000 1.083 177 L CA 1.222 56.111 54.840 0.081 0.000 0.752 177 L CB -1.630 40.383 42.059 -0.077 0.000 0.899 177 L HN 0.009 nan 8.230 nan 0.000 0.433 178 P HA -0.157 nan 4.420 nan 0.000 0.221 178 P C 1.812 179.060 177.300 -0.088 0.000 1.145 178 P CA 1.119 64.194 63.100 -0.041 0.000 0.795 178 P CB 0.040 31.698 31.700 -0.070 0.000 0.775 179 L N -2.564 118.547 121.223 -0.187 0.000 2.127 179 L HA -0.148 4.192 4.340 0.000 0.000 0.211 179 L C 1.543 178.110 176.870 -0.506 0.000 1.089 179 L CA 1.461 56.031 54.840 -0.451 0.000 0.757 179 L CB -0.787 40.790 42.059 -0.804 0.000 0.899 179 L HN -0.008 nan 8.230 nan 0.000 0.434 180 F N -0.753 119.281 119.950 0.139 0.000 2.727 180 F HA 0.159 4.686 4.527 0.000 0.000 0.302 180 F C 1.271 177.251 175.800 0.300 0.000 1.097 180 F CA -0.428 57.737 58.000 0.275 0.000 1.330 180 F CB -0.183 39.112 39.000 0.492 0.000 1.084 180 F HN -0.139 nan 8.300 nan 0.000 0.578 181 K N 0.764 121.226 120.400 0.104 0.000 2.485 181 K HA 0.257 4.578 4.320 0.000 0.000 0.277 181 K C 1.328 177.859 176.600 -0.116 0.000 0.990 181 K CA 1.108 57.239 56.287 -0.260 0.000 0.994 181 K CB 0.240 32.544 32.500 -0.326 0.000 0.906 181 K HN 0.417 nan 8.250 nan 0.000 0.488 182 G N 3.275 111.953 108.800 -0.204 0.000 2.176 182 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 182 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 182 G C 0.067 175.048 174.900 0.136 0.000 0.979 182 G CA 0.266 45.342 45.100 -0.040 0.000 0.641 182 G HN 0.573 nan 8.290 nan 0.000 0.530 183 I N 2.117 122.870 120.570 0.305 0.000 2.359 183 I HA 0.347 4.517 4.170 0.000 0.000 0.294 183 I C -1.806 174.577 176.117 0.444 0.000 0.987 183 I CA -2.572 58.922 61.300 0.322 0.000 1.225 183 I CB 2.017 40.204 38.000 0.310 0.000 1.366 183 I HN -0.152 nan 8.210 nan 0.000 0.466 184 P HA 0.136 nan 4.420 nan 0.000 0.226 184 P C -0.211 177.116 177.300 0.044 0.000 1.783 184 P CA -0.205 63.012 63.100 0.195 0.000 0.980 184 P CB -0.455 31.322 31.700 0.127 0.000 1.967 185 I N 1.417 121.962 120.570 -0.042 0.000 2.741 185 I HA -0.103 4.067 4.170 0.000 0.000 0.288 185 I C 2.189 178.136 176.117 -0.283 0.000 1.192 185 I CA 0.433 61.562 61.300 -0.283 0.000 1.426 185 I CB -0.672 36.922 38.000 -0.678 0.000 1.367 185 I HN 0.407 nan 8.210 nan 0.000 0.563 186 H N 5.925 124.806 119.070 -0.316 0.000 2.333 186 H HA 0.119 4.675 4.556 0.000 0.000 0.302 186 H C -0.260 174.908 175.328 -0.266 0.000 1.075 186 H CA 0.781 56.689 56.048 -0.233 0.000 1.348 186 H CB 0.841 30.498 29.762 -0.175 0.000 1.393 186 H HN 0.363 nan 8.280 nan 0.000 0.509 187 V N 0.731 120.408 119.914 -0.396 0.000 2.851 187 V HA 0.188 4.308 4.120 0.000 0.000 0.307 187 V C -1.345 174.402 176.094 -0.578 0.000 1.129 187 V CA -0.704 61.346 62.300 -0.416 0.000 0.932 187 V CB 2.053 33.681 31.823 -0.324 0.000 1.024 187 V HN 0.126 nan 8.190 nan 0.000 0.426 188 F N 3.875 123.654 119.950 -0.285 0.000 2.420 188 F HA 0.620 5.147 4.527 0.000 0.000 0.342 188 F C 0.368 175.994 175.800 -0.289 0.000 1.113 188 F CA -0.459 57.361 58.000 -0.301 0.000 1.059 188 F CB 1.413 40.245 39.000 -0.280 0.000 1.128 188 F HN 0.230 nan 8.300 nan 0.000 0.475 189 I N 3.278 123.783 120.570 -0.109 0.000 2.385 189 I HA 0.597 4.767 4.170 0.000 0.000 0.294 189 I C -0.192 175.814 176.117 -0.185 0.000 0.988 189 I CA -0.664 60.542 61.300 -0.157 0.000 1.265 189 I CB 1.403 39.308 38.000 -0.158 0.000 1.388 189 I HN 0.621 nan 8.210 nan 0.000 0.480 190 A N 4.125 126.784 122.820 -0.267 0.000 2.359 190 A HA 0.734 5.054 4.320 0.000 0.000 0.303 190 A C 0.190 177.680 177.584 -0.157 0.000 1.066 190 A CA -0.286 51.588 52.037 -0.271 0.000 0.730 190 A CB 1.418 20.046 19.000 -0.621 0.000 1.211 190 A HN 0.872 nan 8.150 nan 0.000 0.439 191 G N 0.779 109.541 108.800 -0.063 0.000 2.598 191 G HA2 0.115 4.075 3.960 0.000 0.000 0.225 191 G HA3 0.115 4.075 3.960 0.000 0.000 0.225 191 G C 1.176 176.074 174.900 -0.003 0.000 1.631 191 G CA 0.098 45.179 45.100 -0.032 0.000 0.821 191 G HN 0.650 nan 8.290 nan 0.000 0.610 192 R N 0.982 121.499 120.500 0.029 0.000 2.105 192 R HA -0.077 4.263 4.340 0.000 0.000 0.239 192 R C 2.941 179.278 176.300 0.062 0.000 1.135 192 R CA 1.770 57.897 56.100 0.044 0.000 0.967 192 R CB -0.255 30.080 30.300 0.057 0.000 0.861 192 R HN 0.483 nan 8.270 nan 0.000 0.442 193 S N -0.137 115.618 115.700 0.092 0.000 2.481 193 S HA -0.028 4.442 4.470 0.000 0.000 0.231 193 S C 1.806 176.499 174.600 0.154 0.000 0.996 193 S CA 0.709 59.000 58.200 0.151 0.000 0.942 193 S CB -0.141 63.215 63.200 0.261 0.000 0.768 193 S HN 0.226 nan 8.310 nan 0.000 0.520 194 I N 0.896 121.512 120.570 0.076 0.000 2.499 194 I HA 0.079 4.250 4.170 0.000 0.000 0.243 194 I C 2.933 179.068 176.117 0.030 0.000 1.085 194 I CA 0.242 61.571 61.300 0.050 0.000 1.422 194 I CB -0.178 37.808 38.000 -0.022 0.000 1.165 194 I HN 0.137 nan 8.210 nan 0.000 0.440 195 R N 0.955 121.462 120.500 0.012 0.000 2.091 195 R HA -0.166 4.174 4.340 0.000 0.000 0.238 195 R C 0.918 177.229 176.300 0.020 0.000 1.136 195 R CA 1.477 57.583 56.100 0.009 0.000 0.959 195 R CB -0.310 29.991 30.300 0.001 0.000 0.856 195 R HN 0.369 nan 8.270 nan 0.000 0.437 196 D N -0.137 120.280 120.400 0.029 0.000 2.349 196 D HA 0.134 4.775 4.640 0.000 0.000 0.214 196 D C 0.035 176.356 176.300 0.035 0.000 1.063 196 D CA 0.073 54.091 54.000 0.030 0.000 0.847 196 D CB 0.323 41.142 40.800 0.033 0.000 0.933 196 D HN 0.150 nan 8.370 nan 0.000 0.513 197 A N 0.682 123.527 122.820 0.042 0.000 2.445 197 A HA 0.435 4.755 4.320 0.000 0.000 0.242 197 A C 1.681 179.283 177.584 0.031 0.000 1.075 197 A CA 0.330 52.393 52.037 0.043 0.000 0.777 197 A CB 0.610 19.643 19.000 0.055 0.000 1.013 197 A HN 0.143 nan 8.150 nan 0.000 0.493 198 A N 1.503 124.339 122.820 0.026 0.000 1.940 198 A HA 0.049 4.370 4.320 0.000 0.000 0.219 198 A C 1.520 179.117 177.584 0.021 0.000 1.176 198 A CA 2.128 54.178 52.037 0.021 0.000 0.631 198 A CB -0.295 18.715 19.000 0.017 0.000 0.814 198 A HN 1.409 nan 8.150 nan 0.000 0.446 199 S N -1.074 114.640 115.700 0.023 0.000 2.542 199 S HA 0.504 4.974 4.470 0.000 0.000 0.245 199 S C -2.110 172.509 174.600 0.030 0.000 1.325 199 S CA -1.399 56.815 58.200 0.023 0.000 1.176 199 S CB 0.986 64.198 63.200 0.019 0.000 1.045 199 S HN 0.045 nan 8.310 nan 0.000 0.481 200 P HA -0.144 nan 4.420 nan 0.000 0.216 200 P C 1.512 178.832 177.300 0.033 0.000 1.154 200 P CA 0.914 64.033 63.100 0.032 0.000 0.865 200 P CB 0.137 31.849 31.700 0.020 0.000 0.789 201 V N 0.086 120.015 119.914 0.025 0.000 2.295 201 V HA -0.253 3.867 4.120 0.000 0.000 0.246 201 V C 2.473 178.586 176.094 0.033 0.000 1.049 201 V CA 2.022 64.336 62.300 0.023 0.000 1.024 201 V CB -1.156 30.677 31.823 0.017 0.000 0.648 201 V HN 0.221 nan 8.190 nan 0.000 0.447 202 E N 0.212 120.430 120.200 0.031 0.000 2.110 202 E HA -0.226 4.125 4.350 0.000 0.000 0.193 202 E C 2.222 178.850 176.600 0.046 0.000 0.988 202 E CA 1.321 57.738 56.400 0.029 0.000 0.804 202 E CB -0.167 29.544 29.700 0.017 0.000 0.745 202 E HN 0.566 nan 8.360 nan 0.000 0.458 203 A N 1.251 124.111 122.820 0.068 0.000 1.877 203 A HA -0.099 4.221 4.320 0.000 0.000 0.216 203 A C 2.392 180.118 177.584 0.236 0.000 1.186 203 A CA 1.836 53.949 52.037 0.126 0.000 0.620 203 A CB -0.735 18.350 19.000 0.142 0.000 0.822 203 A HN 0.409 nan 8.150 nan 0.000 0.443 204 A N -0.387 122.531 122.820 0.163 0.000 1.898 204 A HA -0.130 4.190 4.320 0.000 0.000 0.216 204 A C 2.250 179.921 177.584 0.145 0.000 1.181 204 A CA 1.475 53.603 52.037 0.152 0.000 0.620 204 A CB -0.445 18.580 19.000 0.043 0.000 0.819 204 A HN 0.527 nan 8.150 nan 0.000 0.442 205 R N -0.695 119.857 120.500 0.087 0.000 2.092 205 R HA -0.122 4.218 4.340 0.000 0.000 0.231 205 R C 2.436 178.772 176.300 0.060 0.000 1.119 205 R CA 1.542 57.679 56.100 0.062 0.000 0.970 205 R CB -0.270 30.052 30.300 0.037 0.000 0.864 205 R HN 0.678 nan 8.270 nan 0.000 0.440 206 Q N -0.530 119.296 119.800 0.044 0.000 2.124 206 Q HA -0.138 4.203 4.340 0.000 0.000 0.202 206 Q C 1.735 177.706 176.000 -0.048 0.000 0.977 206 Q CA 1.434 57.221 55.803 -0.027 0.000 0.850 206 Q CB -0.075 28.607 28.738 -0.095 0.000 0.901 206 Q HN 0.287 nan 8.270 nan 0.000 0.429 207 F N 1.103 121.035 119.950 -0.030 0.000 2.102 207 F HA -0.209 4.318 4.527 0.000 0.000 0.298 207 F C 2.313 178.092 175.800 -0.034 0.000 1.105 207 F CA 1.225 59.194 58.000 -0.052 0.000 1.239 207 F CB 0.060 39.023 39.000 -0.062 0.000 0.991 207 F HN -0.062 nan 8.300 nan 0.000 0.474 208 K N -0.223 120.285 120.400 0.179 0.000 2.057 208 K HA -0.167 4.153 4.320 0.000 0.000 0.206 208 K C 2.207 178.860 176.600 0.088 0.000 1.050 208 K CA 1.004 57.357 56.287 0.111 0.000 0.935 208 K CB -0.326 32.220 32.500 0.076 0.000 0.715 208 K HN 0.188 nan 8.250 nan 0.000 0.439 209 R N 0.729 121.267 120.500 0.063 0.000 2.080 209 R HA -0.150 4.191 4.340 0.000 0.000 0.236 209 R C 2.542 178.873 176.300 0.051 0.000 1.137 209 R CA 1.981 58.107 56.100 0.044 0.000 0.943 209 R CB -0.324 29.987 30.300 0.017 0.000 0.846 209 R HN 0.059 nan 8.270 nan 0.000 0.431 210 S N -0.008 115.710 115.700 0.031 0.000 2.368 210 S HA -0.088 4.382 4.470 0.000 0.000 0.224 210 S C 1.947 176.635 174.600 0.146 0.000 1.029 210 S CA 1.235 59.456 58.200 0.034 0.000 0.988 210 S CB -0.202 62.969 63.200 -0.049 0.000 0.838 210 S HN 0.346 nan 8.310 nan 0.000 0.462 211 I N 1.692 122.376 120.570 0.190 0.000 2.208 211 I HA -0.210 3.960 4.170 0.000 0.000 0.245 211 I C 2.789 179.131 176.117 0.374 0.000 1.097 211 I CA 1.245 62.753 61.300 0.347 0.000 1.363 211 I CB -0.516 37.577 38.000 0.156 0.000 1.051 211 I HN 0.389 nan 8.210 nan 0.000 0.413 212 A N 0.269 123.214 122.820 0.209 0.000 1.933 212 A HA -0.228 4.092 4.320 0.000 0.000 0.218 212 A C 2.207 179.882 177.584 0.151 0.000 1.175 212 A CA 1.743 53.882 52.037 0.169 0.000 0.628 212 A CB -0.544 18.519 19.000 0.104 0.000 0.814 212 A HN 0.454 nan 8.150 nan 0.000 0.444 213 E N -0.309 119.960 120.200 0.116 0.000 2.047 213 E HA -0.103 4.248 4.350 0.000 0.000 0.191 213 E C 1.884 178.505 176.600 0.035 0.000 0.987 213 E CA 1.191 57.626 56.400 0.059 0.000 0.799 213 E CB -0.233 29.483 29.700 0.027 0.000 0.752 213 E HN 0.610 nan 8.360 nan 0.000 0.449 214 L N -0.582 120.676 121.223 0.060 0.000 2.240 214 L HA -0.016 4.325 4.340 0.000 0.000 0.211 214 L C 1.191 177.862 176.870 -0.333 0.000 1.106 214 L CA 0.373 55.103 54.840 -0.183 0.000 0.793 214 L CB -0.017 41.855 42.059 -0.312 0.000 0.927 214 L HN 0.139 nan 8.230 nan 0.000 0.446 215 W N 0.000 121.337 121.300 0.061 0.000 2.388 215 W HA 0.000 4.660 4.660 0.000 0.000 0.303 215 W CA 0.000 57.388 57.345 0.072 0.000 1.226 215 W CB 0.000 29.521 29.460 0.102 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535