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 3gv0_1_A DATA FIRST_RESID 65 DATA SEQUENCE KTNVIALVLS VDEELXGFTS QXVFGITEVL STTQYHLVVT PHIHAKDSXV DATA SEQUENCE PIRYILETGS ADGVIISKIE PNDPRVRFXT ERNXPFVTHG RSDXGIEHAF DATA SEQUENCE HDFDNEAYAY EAVERLAQCG RKRIAVIVPP SRFSFHDHAR KGFNRGIRDF DATA SEQUENCE GLTEFPIDAV TIETPLEKIR DFGQRLXQSS DRPDGIVSIS GSSTIALVAG DATA SEQUENCE FEAAGVKIGE DVDIVSKQSA EFLNWIKPQI HTVNEDIKLA GRELAKALLA DATA SEQUENCE RINGEAAETL QSISGPVWS 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 65 K HA 0.000 nan 4.320 nan 0.000 0.191 65 K C 0.000 176.611 176.600 0.018 0.000 0.988 65 K CA 0.000 56.298 56.287 0.018 0.000 0.838 65 K CB 0.000 32.511 32.500 0.019 0.000 1.064 66 T N -2.078 112.502 114.554 0.043 0.000 2.969 66 T HA 0.262 4.614 4.350 0.003 0.000 0.250 66 T C 0.290 175.033 174.700 0.071 0.000 1.021 66 T CA 0.878 63.006 62.100 0.047 0.000 1.003 66 T CB -0.261 68.635 68.868 0.048 0.000 1.040 66 T HN 0.387 nan 8.240 nan 0.000 0.492 67 N N -0.113 118.645 118.700 0.097 0.000 2.776 67 N HA -0.105 4.637 4.740 0.003 0.000 0.249 67 N C -1.082 174.620 175.510 0.321 0.000 1.111 67 N CA 0.314 53.412 53.050 0.080 0.000 0.711 67 N CB -1.431 36.999 38.487 -0.095 0.000 1.065 67 N HN 0.372 nan 8.380 nan 0.000 0.556 68 V N 1.246 121.347 119.914 0.311 0.000 2.495 68 V HA 0.502 4.624 4.120 0.003 0.000 0.298 68 V C 0.110 176.306 176.094 0.170 0.000 1.031 68 V CA -0.734 61.714 62.300 0.247 0.000 0.871 68 V CB 1.869 33.778 31.823 0.144 0.000 0.988 68 V HN 0.061 nan 8.190 nan 0.000 0.432 69 I N 3.790 124.419 120.570 0.098 0.000 2.377 69 I HA 0.629 4.801 4.170 0.003 0.000 0.293 69 I C 0.458 176.596 176.117 0.034 0.000 0.987 69 I CA -0.381 60.910 61.300 -0.014 0.000 1.185 69 I CB 1.577 39.508 38.000 -0.115 0.000 1.341 69 I HN 0.707 nan 8.210 nan 0.000 0.455 70 A N 7.103 129.946 122.820 0.038 0.000 2.288 70 A HA 0.659 4.981 4.320 0.003 0.000 0.320 70 A C -0.846 176.773 177.584 0.059 0.000 1.217 70 A CA -0.511 51.563 52.037 0.062 0.000 0.840 70 A CB 0.985 20.032 19.000 0.078 0.000 1.179 70 A HN 0.596 nan 8.150 nan 0.000 0.504 71 L N 3.954 125.214 121.223 0.062 0.000 2.280 71 L HA 0.629 4.971 4.340 0.003 0.000 0.287 71 L C -1.038 175.883 176.870 0.084 0.000 1.023 71 L CA -0.124 54.754 54.840 0.064 0.000 0.819 71 L CB 1.591 43.677 42.059 0.045 0.000 1.212 71 L HN 0.347 nan 8.230 nan 0.000 0.420 72 V N 6.845 126.818 119.914 0.099 0.000 2.293 72 V HA 0.439 4.561 4.120 0.003 0.000 0.275 72 V C -0.550 175.629 176.094 0.141 0.000 1.021 72 V CA -0.492 61.882 62.300 0.124 0.000 0.815 72 V CB 0.825 32.721 31.823 0.122 0.000 1.025 72 V HN 0.665 nan 8.190 nan 0.000 0.448 73 L N 2.470 123.764 121.223 0.118 0.000 2.386 73 L HA 0.799 5.141 4.340 0.003 0.000 0.271 73 L C 0.073 176.903 176.870 -0.067 0.000 0.993 73 L CA -0.675 54.208 54.840 0.072 0.000 0.819 73 L CB 1.784 43.903 42.059 0.099 0.000 1.294 73 L HN 0.333 nan 8.230 nan 0.000 0.414 74 S N 1.629 117.194 115.700 -0.225 0.000 2.562 74 S HA 0.418 4.890 4.470 0.003 0.000 0.281 74 S C 0.080 174.490 174.600 -0.317 0.000 1.333 74 S CA -0.379 57.473 58.200 -0.580 0.000 1.052 74 S CB 0.623 63.494 63.200 -0.549 0.000 0.884 74 S HN 0.580 nan 8.310 nan 0.000 0.506 75 V N 5.775 125.507 119.914 -0.303 0.000 2.405 75 V HA 0.271 4.393 4.120 0.003 0.000 0.264 75 V C -0.144 175.850 176.094 -0.167 0.000 1.048 75 V CA -0.186 62.002 62.300 -0.187 0.000 0.966 75 V CB 0.591 32.318 31.823 -0.160 0.000 1.015 75 V HN 0.843 nan 8.190 nan 0.000 0.477 76 D N 3.249 123.561 120.400 -0.147 0.000 2.299 76 D HA 0.289 4.931 4.640 0.003 0.000 0.243 76 D C 0.071 176.314 176.300 -0.094 0.000 0.982 76 D CA -0.579 53.348 54.000 -0.122 0.000 0.924 76 D CB 1.495 42.205 40.800 -0.149 0.000 1.238 76 D HN 0.511 nan 8.370 nan 0.000 0.484 77 E N 1.087 121.244 120.200 -0.072 0.000 2.415 77 E HA 0.038 4.390 4.350 0.003 0.000 0.260 77 E C -0.495 176.067 176.600 -0.065 0.000 1.016 77 E CA 0.540 56.905 56.400 -0.058 0.000 0.924 77 E CB 0.511 30.185 29.700 -0.043 0.000 0.961 77 E HN 0.180 nan 8.360 nan 0.000 0.459 78 E N 4.240 124.403 120.200 -0.062 0.000 2.335 78 E HA 0.285 4.637 4.350 0.003 0.000 0.280 78 E C -1.314 175.250 176.600 -0.061 0.000 0.918 78 E CA -0.518 55.847 56.400 -0.059 0.000 0.765 78 E CB 1.212 30.871 29.700 -0.069 0.000 1.218 78 E HN 0.458 nan 8.360 nan 0.000 0.425 82 F N 1.577 121.492 119.950 -0.058 0.000 2.091 82 F HA -0.129 4.400 4.527 0.003 0.000 0.299 82 F C 2.430 178.206 175.800 -0.040 0.000 1.103 82 F CA 2.672 60.641 58.000 -0.051 0.000 1.228 82 F CB 0.108 39.077 39.000 -0.051 0.000 0.984 82 F HN 0.151 nan 8.300 nan 0.000 0.477 83 T N -0.503 114.188 114.554 0.229 0.000 2.777 83 T HA -0.166 4.187 4.350 0.003 0.000 0.266 83 T C 2.133 176.833 174.700 -0.000 0.000 1.040 83 T CA 1.565 63.742 62.100 0.128 0.000 1.141 83 T CB -0.507 68.439 68.868 0.129 0.000 0.868 83 T HN 0.266 nan 8.240 nan 0.000 0.444 84 S N 1.450 117.152 115.700 0.002 0.000 2.370 84 S HA -0.063 4.409 4.470 0.003 0.000 0.226 84 S C 1.279 175.872 174.600 -0.013 0.000 1.033 84 S CA 1.015 59.215 58.200 -0.000 0.000 1.011 84 S CB -0.239 62.955 63.200 -0.010 0.000 0.852 84 S HN 0.599 nan 8.310 nan 0.000 0.457 88 F N 2.625 122.524 119.950 -0.085 0.000 2.069 88 F HA -0.036 4.493 4.527 0.004 0.000 0.298 88 F C 2.069 177.821 175.800 -0.080 0.000 1.113 88 F CA 2.761 60.718 58.000 -0.072 0.000 1.214 88 F CB -0.555 38.403 39.000 -0.070 0.000 0.978 88 F HN 0.199 nan 8.300 nan 0.000 0.474 89 G N 0.328 109.176 108.800 0.081 0.000 2.442 89 G HA2 -0.252 3.710 3.960 0.003 0.000 0.219 89 G HA3 -0.252 3.710 3.960 0.003 0.000 0.219 89 G C 1.745 176.574 174.900 -0.119 0.000 1.141 89 G CA 1.248 46.333 45.100 -0.025 0.000 0.763 89 G HN 0.470 nan 8.290 nan 0.000 0.554 90 I N 1.458 121.956 120.570 -0.119 0.000 2.179 90 I HA -0.173 3.999 4.170 0.003 0.000 0.242 90 I C 3.229 179.265 176.117 -0.135 0.000 1.088 90 I CA 1.813 63.042 61.300 -0.118 0.000 1.357 90 I CB -0.389 37.555 38.000 -0.094 0.000 1.051 90 I HN 0.325 nan 8.210 nan 0.000 0.409 91 T N -2.263 112.189 114.554 -0.170 0.000 2.867 91 T HA -0.135 4.217 4.350 0.003 0.000 0.268 91 T C 1.662 176.226 174.700 -0.227 0.000 1.057 91 T CA 0.961 62.951 62.100 -0.184 0.000 1.136 91 T CB -0.420 68.338 68.868 -0.183 0.000 0.874 91 T HN 0.349 nan 8.240 nan 0.000 0.466 92 E N 0.584 120.593 120.200 -0.317 0.000 2.086 92 E HA -0.152 4.200 4.350 0.003 0.000 0.205 92 E C 2.193 178.704 176.600 -0.148 0.000 1.027 92 E CA 1.718 57.964 56.400 -0.257 0.000 0.830 92 E CB -0.332 29.228 29.700 -0.233 0.000 0.751 92 E HN 0.383 nan 8.360 nan 0.000 0.456 93 V N 0.831 120.671 119.914 -0.124 0.000 2.667 93 V HA -0.164 3.958 4.120 0.003 0.000 0.252 93 V C 1.998 178.054 176.094 -0.063 0.000 1.065 93 V CA 1.083 63.331 62.300 -0.086 0.000 1.083 93 V CB -0.169 31.602 31.823 -0.086 0.000 0.692 93 V HN 0.264 nan 8.190 nan 0.000 0.468 94 L N 0.250 121.432 121.223 -0.069 0.000 2.529 94 L HA 0.020 4.362 4.340 0.003 0.000 0.223 94 L C 2.559 179.411 176.870 -0.031 0.000 1.113 94 L CA 0.908 55.735 54.840 -0.023 0.000 0.861 94 L CB -0.333 41.713 42.059 -0.022 0.000 1.012 94 L HN 0.501 nan 8.230 nan 0.000 0.461 95 S N -0.873 114.786 115.700 -0.069 0.000 2.419 95 S HA -0.188 4.284 4.470 0.003 0.000 0.233 95 S C 1.861 176.424 174.600 -0.060 0.000 1.016 95 S CA 1.562 59.715 58.200 -0.078 0.000 0.974 95 S CB -0.717 62.423 63.200 -0.100 0.000 0.786 95 S HN 0.520 nan 8.310 nan 0.000 0.492 96 T N 0.156 114.683 114.554 -0.045 0.000 3.188 96 T HA 0.275 4.627 4.350 0.003 0.000 0.250 96 T C 0.634 175.316 174.700 -0.031 0.000 1.077 96 T CA 0.214 62.292 62.100 -0.037 0.000 0.967 96 T CB -0.582 68.269 68.868 -0.029 0.000 1.006 96 T HN 0.626 nan 8.240 nan 0.000 0.552 97 T N -1.950 112.588 114.554 -0.025 0.000 2.841 97 T HA 0.448 4.800 4.350 0.003 0.000 0.276 97 T C 0.693 175.336 174.700 -0.094 0.000 1.003 97 T CA -0.866 61.221 62.100 -0.021 0.000 0.995 97 T CB 1.727 70.663 68.868 0.115 0.000 1.260 97 T HN 0.025 nan 8.240 nan 0.000 0.581 98 Q N -1.139 118.548 119.800 -0.188 0.000 2.392 98 Q HA 0.183 4.525 4.340 0.003 0.000 0.203 98 Q C -0.726 175.095 176.000 -0.299 0.000 0.917 98 Q CA -0.028 55.624 55.803 -0.252 0.000 0.939 98 Q CB 0.070 28.646 28.738 -0.270 0.000 1.063 98 Q HN 0.574 nan 8.270 nan 0.000 0.516 99 Y N 0.782 121.015 120.300 -0.112 0.000 2.442 99 Y HA 0.028 4.580 4.550 0.004 0.000 0.330 99 Y C 0.495 176.294 175.900 -0.168 0.000 1.129 99 Y CA -0.062 57.987 58.100 -0.085 0.000 1.365 99 Y CB 0.418 38.853 38.460 -0.042 0.000 1.233 99 Y HN 0.034 nan 8.280 nan 0.000 0.529 100 H N 3.504 122.668 119.070 0.158 0.000 2.487 100 H HA 0.207 4.765 4.556 0.003 0.000 0.333 100 H C -0.751 174.628 175.328 0.085 0.000 1.114 100 H CA -0.802 55.300 56.048 0.090 0.000 1.310 100 H CB 1.963 31.762 29.762 0.062 0.000 1.462 100 H HN 0.464 nan 8.280 nan 0.000 0.516 101 L N 3.676 124.997 121.223 0.163 0.000 2.276 101 L HA 0.240 4.583 4.340 0.003 0.000 0.286 101 L C -0.805 176.124 176.870 0.098 0.000 1.061 101 L CA -0.289 54.609 54.840 0.096 0.000 0.807 101 L CB 0.811 42.894 42.059 0.041 0.000 1.177 101 L HN 0.279 nan 8.230 nan 0.000 0.429 102 V N 5.789 125.754 119.914 0.085 0.000 2.540 102 V HA 0.493 4.615 4.120 0.003 0.000 0.302 102 V C -0.511 175.624 176.094 0.069 0.000 1.035 102 V CA -0.731 61.615 62.300 0.076 0.000 0.873 102 V CB 2.099 33.974 31.823 0.088 0.000 0.992 102 V HN 0.508 nan 8.190 nan 0.000 0.428 103 V N 3.793 123.742 119.914 0.059 0.000 2.427 103 V HA 0.549 4.671 4.120 0.003 0.000 0.286 103 V C 0.337 176.466 176.094 0.059 0.000 1.034 103 V CA -0.402 61.932 62.300 0.057 0.000 0.893 103 V CB 1.846 33.695 31.823 0.043 0.000 0.982 103 V HN 1.012 nan 8.190 nan 0.000 0.452 104 T N 3.626 118.225 114.554 0.075 0.000 2.893 104 T HA 0.557 4.909 4.350 0.003 0.000 0.324 104 T C -2.571 172.176 174.700 0.078 0.000 1.082 104 T CA -1.875 60.267 62.100 0.069 0.000 0.983 104 T CB 1.679 70.615 68.868 0.113 0.000 1.005 104 T HN 0.477 nan 8.240 nan 0.000 0.475 105 P HA 0.396 nan 4.420 nan 0.000 0.282 105 P C -0.912 176.441 177.300 0.089 0.000 1.259 105 P CA -0.416 62.705 63.100 0.036 0.000 0.826 105 P CB 0.903 32.588 31.700 -0.025 0.000 1.064 106 H N 0.517 119.562 119.070 -0.041 0.000 2.851 106 H HA 0.345 4.903 4.556 0.004 0.000 0.372 106 H C -0.085 175.185 175.328 -0.097 0.000 1.158 106 H CA -0.778 55.234 56.048 -0.061 0.000 1.159 106 H CB 1.189 30.933 29.762 -0.029 0.000 1.757 106 H HN 0.064 nan 8.280 nan 0.000 0.546 107 I N 0.819 121.279 120.570 -0.183 0.000 2.731 107 I HA -0.006 4.167 4.170 0.003 0.000 0.260 107 I C 0.593 176.487 176.117 -0.372 0.000 1.138 107 I CA 0.533 61.612 61.300 -0.368 0.000 1.461 107 I CB -0.499 37.191 38.000 -0.515 0.000 1.128 107 I HN 0.552 nan 8.210 nan 0.000 0.438 108 H N -0.379 118.734 119.070 0.070 0.000 2.567 108 H HA 0.453 5.011 4.556 0.003 0.000 0.345 108 H C 0.965 176.427 175.328 0.223 0.000 1.169 108 H CA -0.077 56.028 56.048 0.094 0.000 1.227 108 H CB 1.715 31.516 29.762 0.064 0.000 1.607 108 H HN -0.037 nan 8.280 nan 0.000 0.534 109 A N 2.039 125.042 122.820 0.304 0.000 1.930 109 A HA -0.161 4.161 4.320 0.003 0.000 0.217 109 A C 2.022 179.719 177.584 0.187 0.000 1.175 109 A CA 1.609 53.808 52.037 0.270 0.000 0.627 109 A CB -0.405 18.715 19.000 0.201 0.000 0.815 109 A HN 0.762 nan 8.150 nan 0.000 0.443 110 K N -0.706 119.778 120.400 0.142 0.000 2.362 110 K HA -0.076 4.246 4.320 0.003 0.000 0.200 110 K C -0.177 176.450 176.600 0.044 0.000 1.046 110 K CA 1.438 57.761 56.287 0.061 0.000 0.952 110 K CB -0.106 32.407 32.500 0.021 0.000 0.753 110 K HN 0.198 nan 8.250 nan 0.000 0.466 111 D N 1.970 122.429 120.400 0.099 0.000 2.395 111 D HA 0.015 4.657 4.640 0.003 0.000 0.226 111 D C 0.172 176.338 176.300 -0.223 0.000 1.146 111 D CA 0.109 54.119 54.000 0.016 0.000 0.830 111 D CB 0.525 41.398 40.800 0.120 0.000 0.958 111 D HN 0.367 nan 8.370 nan 0.000 0.501 115 P HA 0.005 nan 4.420 nan 0.000 0.219 115 P C 1.720 179.101 177.300 0.135 0.000 1.150 115 P CA 1.238 64.391 63.100 0.090 0.000 0.814 115 P CB 0.064 31.807 31.700 0.072 0.000 0.787 116 I N -0.524 120.073 120.570 0.044 0.000 2.315 116 I HA -0.151 4.022 4.170 0.003 0.000 0.248 116 I C 2.276 178.463 176.117 0.117 0.000 1.117 116 I CA 1.421 62.762 61.300 0.070 0.000 1.404 116 I CB -1.270 36.743 38.000 0.022 0.000 1.071 116 I HN 0.008 nan 8.210 nan 0.000 0.419 117 R N 0.074 120.597 120.500 0.038 0.000 2.073 117 R HA -0.216 4.126 4.340 0.003 0.000 0.234 117 R C 2.479 178.856 176.300 0.128 0.000 1.134 117 R CA 1.697 57.837 56.100 0.066 0.000 0.952 117 R CB -0.642 29.640 30.300 -0.030 0.000 0.850 117 R HN 0.375 nan 8.270 nan 0.000 0.433 118 Y N 1.363 121.676 120.300 0.022 0.000 2.145 118 Y HA -0.190 4.362 4.550 0.004 0.000 0.286 118 Y C 1.883 177.809 175.900 0.042 0.000 1.145 118 Y CA 1.460 59.577 58.100 0.027 0.000 1.148 118 Y CB -0.302 38.167 38.460 0.015 0.000 0.981 118 Y HN -0.062 nan 8.280 nan 0.000 0.507 119 I N -0.387 120.068 120.570 -0.192 0.000 2.226 119 I HA -0.305 3.867 4.170 0.003 0.000 0.245 119 I C 2.032 178.056 176.117 -0.155 0.000 1.100 119 I CA 1.317 62.457 61.300 -0.268 0.000 1.374 119 I CB -0.340 37.642 38.000 -0.030 0.000 1.057 119 I HN 0.262 nan 8.210 nan 0.000 0.413 120 L N -0.167 121.045 121.223 -0.019 0.000 2.179 120 L HA -0.081 4.261 4.340 0.003 0.000 0.208 120 L C 2.425 179.289 176.870 -0.009 0.000 1.096 120 L CA 1.424 56.269 54.840 0.009 0.000 0.779 120 L CB -0.507 41.608 42.059 0.094 0.000 0.922 120 L HN 0.133 nan 8.230 nan 0.000 0.443 121 E N -1.218 118.984 120.200 0.003 0.000 2.216 121 E HA -0.087 4.265 4.350 0.003 0.000 0.192 121 E C 1.765 178.338 176.600 -0.045 0.000 0.988 121 E CA 1.124 57.527 56.400 0.005 0.000 0.834 121 E CB 0.133 29.855 29.700 0.038 0.000 0.772 121 E HN 0.329 nan 8.360 nan 0.000 0.479 122 T N -0.798 113.680 114.554 -0.127 0.000 3.014 122 T HA 0.132 4.484 4.350 0.003 0.000 0.250 122 T C 0.876 175.491 174.700 -0.142 0.000 1.060 122 T CA 0.638 62.643 62.100 -0.159 0.000 1.040 122 T CB 0.204 68.888 68.868 -0.307 0.000 0.971 122 T HN 0.343 nan 8.240 nan 0.000 0.497 123 G N 2.236 110.955 108.800 -0.134 0.000 2.424 123 G HA2 -0.273 3.689 3.960 0.003 0.000 0.294 123 G HA3 -0.273 3.689 3.960 0.003 0.000 0.294 123 G C 0.779 175.632 174.900 -0.079 0.000 0.939 123 G CA 0.670 45.718 45.100 -0.086 0.000 1.143 123 G HN 0.652 nan 8.290 nan 0.000 0.507 124 S N -1.811 113.816 115.700 -0.121 0.000 2.548 124 S HA 0.639 5.111 4.470 0.003 0.000 0.215 124 S C 1.126 175.717 174.600 -0.016 0.000 0.976 124 S CA 0.775 58.932 58.200 -0.071 0.000 0.908 124 S CB 0.789 63.930 63.200 -0.099 0.000 0.781 124 S HN 1.717 nan 8.310 nan 0.000 0.519 125 A N 0.972 123.784 122.820 -0.012 0.000 2.386 125 A HA 0.709 5.031 4.320 0.003 0.000 0.308 125 A C -0.293 177.318 177.584 0.045 0.000 1.128 125 A CA -0.642 51.416 52.037 0.034 0.000 0.789 125 A CB 0.976 19.996 19.000 0.034 0.000 1.325 125 A HN 0.051 nan 8.150 nan 0.000 0.437 126 D N -0.273 120.172 120.400 0.075 0.000 2.392 126 D HA 0.340 4.982 4.640 0.003 0.000 0.206 126 D C 0.636 176.960 176.300 0.040 0.000 1.046 126 D CA 1.472 55.520 54.000 0.079 0.000 0.865 126 D CB 0.877 41.777 40.800 0.167 0.000 0.969 126 D HN 0.797 nan 8.370 nan 0.000 0.509 127 G N -0.570 108.241 108.800 0.019 0.000 2.673 127 G HA2 0.511 4.473 3.960 0.003 0.000 0.292 127 G HA3 0.511 4.473 3.960 0.003 0.000 0.292 127 G C -1.722 173.198 174.900 0.033 0.000 1.450 127 G CA -0.449 44.660 45.100 0.016 0.000 0.837 127 G HN -0.089 nan 8.290 nan 0.000 0.505 128 V N 0.926 120.888 119.914 0.080 0.000 2.709 128 V HA 0.536 4.659 4.120 0.003 0.000 0.308 128 V C -0.395 175.772 176.094 0.122 0.000 1.062 128 V CA -0.617 61.740 62.300 0.095 0.000 0.901 128 V CB 1.776 33.662 31.823 0.104 0.000 1.003 128 V HN 0.674 nan 8.190 nan 0.000 0.425 129 I N 5.873 126.499 120.570 0.094 0.000 2.354 129 I HA 0.594 4.766 4.170 0.003 0.000 0.292 129 I C -0.307 175.880 176.117 0.117 0.000 0.989 129 I CA -0.409 60.956 61.300 0.108 0.000 1.188 129 I CB 1.383 39.423 38.000 0.066 0.000 1.342 129 I HN 0.602 nan 8.210 nan 0.000 0.457 130 I N 2.214 122.868 120.570 0.140 0.000 2.957 130 I HA 0.800 4.972 4.170 0.003 0.000 0.310 130 I C -0.261 175.944 176.117 0.146 0.000 1.063 130 I CA -0.439 60.932 61.300 0.120 0.000 1.033 130 I CB 2.165 40.206 38.000 0.068 0.000 1.230 130 I HN 0.481 nan 8.210 nan 0.000 0.447 131 S N 0.937 116.705 115.700 0.113 0.000 2.851 131 S HA 0.503 4.975 4.470 0.003 0.000 0.313 131 S C -1.001 173.574 174.600 -0.043 0.000 1.163 131 S CA -0.682 57.561 58.200 0.072 0.000 0.850 131 S CB 0.996 64.273 63.200 0.129 0.000 1.245 131 S HN 0.711 nan 8.310 nan 0.000 0.558 132 K N 1.465 121.733 120.400 -0.220 0.000 3.451 132 K HA -0.130 4.192 4.320 0.003 0.000 0.273 132 K C -0.533 176.016 176.600 -0.084 0.000 0.944 132 K CA 0.427 56.467 56.287 -0.412 0.000 0.734 132 K CB -1.858 30.282 32.500 -0.600 0.000 1.437 132 K HN 0.459 nan 8.250 nan 0.000 0.454 133 I N 1.631 122.214 120.570 0.021 0.000 2.496 133 I HA 0.085 4.257 4.170 0.003 0.000 0.285 133 I C 1.260 177.538 176.117 0.269 0.000 1.080 133 I CA 0.185 61.568 61.300 0.138 0.000 1.404 133 I CB 0.447 38.506 38.000 0.098 0.000 1.403 133 I HN 0.192 nan 8.210 nan 0.000 0.539 134 E N 7.453 127.796 120.200 0.239 0.000 2.283 134 E HA 0.236 4.588 4.350 0.003 0.000 0.267 134 E C -1.619 175.052 176.600 0.118 0.000 1.045 134 E CA -1.511 54.999 56.400 0.182 0.000 0.884 134 E CB 0.862 30.622 29.700 0.101 0.000 1.106 134 E HN 0.321 nan 8.360 nan 0.000 0.408 135 P HA -0.139 nan 4.420 nan 0.000 0.215 135 P C 0.141 177.486 177.300 0.074 0.000 1.153 135 P CA 1.321 64.463 63.100 0.071 0.000 0.853 135 P CB 0.192 31.918 31.700 0.044 0.000 0.788 136 N N 0.463 119.195 118.700 0.054 0.000 2.816 136 N HA 0.052 4.795 4.740 0.003 0.000 0.236 136 N C -1.308 174.231 175.510 0.047 0.000 1.076 136 N CA -0.221 52.859 53.050 0.051 0.000 0.902 136 N CB -0.591 37.915 38.487 0.031 0.000 1.149 136 N HN -0.181 nan 8.380 nan 0.000 0.506 137 D N 3.237 123.675 120.400 0.063 0.000 2.359 137 D HA 0.216 4.858 4.640 0.003 0.000 0.230 137 D C -1.570 174.744 176.300 0.023 0.000 1.118 137 D CA -1.834 52.194 54.000 0.047 0.000 0.844 137 D CB 1.928 42.764 40.800 0.059 0.000 1.059 137 D HN 0.351 nan 8.370 nan 0.000 0.493 138 P HA -0.096 nan 4.420 nan 0.000 0.220 138 P C 0.993 178.293 177.300 -0.000 0.000 1.148 138 P CA 0.726 63.827 63.100 0.002 0.000 0.803 138 P CB 0.490 32.172 31.700 -0.030 0.000 0.782 139 R N -0.381 120.095 120.500 -0.039 0.000 2.115 139 R HA 0.004 4.346 4.340 0.003 0.000 0.226 139 R C 2.337 178.530 176.300 -0.178 0.000 1.100 139 R CA 0.790 56.851 56.100 -0.066 0.000 0.980 139 R CB -1.063 29.180 30.300 -0.094 0.000 0.875 139 R HN 0.070 nan 8.270 nan 0.000 0.445 140 V N 1.154 120.946 119.914 -0.203 0.000 2.358 140 V HA -0.223 3.899 4.120 0.003 0.000 0.246 140 V C 2.482 178.488 176.094 -0.148 0.000 1.047 140 V CA 1.713 63.811 62.300 -0.336 0.000 1.035 140 V CB -0.531 31.233 31.823 -0.099 0.000 0.658 140 V HN 0.281 nan 8.190 nan 0.000 0.452 141 R N -1.007 119.490 120.500 -0.005 0.000 2.066 141 R HA -0.114 4.228 4.340 0.003 0.000 0.232 141 R C 1.366 177.704 176.300 0.064 0.000 1.131 141 R CA 0.943 57.077 56.100 0.057 0.000 0.955 141 R CB -0.243 30.103 30.300 0.077 0.000 0.851 141 R HN 0.385 nan 8.270 nan 0.000 0.432 145 E N 1.225 121.403 120.200 -0.036 0.000 2.106 145 E HA 0.027 4.379 4.350 0.003 0.000 0.192 145 E C 1.556 178.087 176.600 -0.115 0.000 0.984 145 E CA 0.705 57.064 56.400 -0.068 0.000 0.806 145 E CB 0.154 29.801 29.700 -0.088 0.000 0.750 145 E HN 0.144 nan 8.360 nan 0.000 0.458 146 R N 1.299 121.680 120.500 -0.198 0.000 2.426 146 R HA 0.145 4.487 4.340 0.003 0.000 0.263 146 R C -0.128 176.115 176.300 -0.094 0.000 0.961 146 R CA -0.135 55.851 56.100 -0.190 0.000 1.086 146 R CB -0.370 29.726 30.300 -0.339 0.000 1.186 146 R HN 0.169 nan 8.270 nan 0.000 0.537 150 F N -0.579 119.376 119.950 0.008 0.000 2.686 150 F HA 0.871 5.400 4.527 0.003 0.000 0.311 150 F C -1.811 174.007 175.800 0.029 0.000 1.128 150 F CA -1.243 56.762 58.000 0.008 0.000 0.946 150 F CB 1.224 40.223 39.000 -0.003 0.000 1.336 150 F HN 0.281 nan 8.300 nan 0.000 0.457 151 V N 1.092 121.097 119.914 0.151 0.000 2.925 151 V HA 0.796 4.918 4.120 0.003 0.000 0.311 151 V C -0.949 175.309 176.094 0.274 0.000 1.104 151 V CA -0.005 62.370 62.300 0.124 0.000 0.954 151 V CB 2.440 34.310 31.823 0.078 0.000 1.022 151 V HN 1.247 nan 8.190 nan 0.000 0.427 152 T N 1.687 116.435 114.554 0.323 0.000 2.859 152 T HA 0.465 4.817 4.350 0.003 0.000 0.281 152 T C -0.385 174.534 174.700 0.365 0.000 1.005 152 T CA -0.412 61.874 62.100 0.310 0.000 1.025 152 T CB 1.040 70.068 68.868 0.267 0.000 0.977 152 T HN 0.857 nan 8.240 nan 0.000 0.458 153 H N 1.344 120.517 119.070 0.170 0.000 2.818 153 H HA 0.523 5.081 4.556 0.003 0.000 0.269 153 H C 0.608 175.982 175.328 0.076 0.000 1.277 153 H CA 0.186 56.325 56.048 0.152 0.000 1.290 153 H CB -0.587 29.251 29.762 0.127 0.000 1.479 153 H HN 1.253 nan 8.280 nan 0.000 0.507 154 G N 3.608 112.412 108.800 0.007 0.000 2.343 154 G HA2 -0.076 3.886 3.960 0.003 0.000 0.465 154 G HA3 -0.076 3.886 3.960 0.003 0.000 0.465 154 G C -1.603 173.271 174.900 -0.043 0.000 1.282 154 G CA -1.110 43.944 45.100 -0.077 0.000 0.996 154 G HN 0.584 nan 8.290 nan 0.000 0.521 155 R N -0.545 119.933 120.500 -0.038 0.000 2.795 155 R HA 0.790 5.133 4.340 0.003 0.000 0.275 155 R C 0.268 176.618 176.300 0.084 0.000 0.981 155 R CA -0.166 55.872 56.100 -0.103 0.000 0.917 155 R CB 2.111 32.253 30.300 -0.263 0.000 1.202 155 R HN 1.032 nan 8.270 nan 0.000 0.469 156 S N -0.297 115.489 115.700 0.142 0.000 2.739 156 S HA 0.631 5.103 4.470 0.003 0.000 0.306 156 S C -0.794 173.875 174.600 0.115 0.000 1.115 156 S CA -0.642 57.662 58.200 0.174 0.000 0.985 156 S CB 2.170 65.549 63.200 0.298 0.000 1.133 156 S HN 0.559 nan 8.310 nan 0.000 0.541 160 I N 1.626 122.266 120.570 0.116 0.000 2.418 160 I HA 0.366 4.538 4.170 0.003 0.000 0.287 160 I C -0.673 175.509 176.117 0.108 0.000 1.008 160 I CA -0.916 60.480 61.300 0.158 0.000 1.104 160 I CB 1.921 40.081 38.000 0.267 0.000 1.264 160 I HN -0.101 nan 8.210 nan 0.000 0.438 161 E N 6.223 126.459 120.200 0.061 0.000 2.223 161 E HA 0.297 4.649 4.350 0.003 0.000 0.282 161 E C -0.877 175.734 176.600 0.019 0.000 1.046 161 E CA -0.130 56.257 56.400 -0.022 0.000 0.857 161 E CB 1.029 30.726 29.700 -0.006 0.000 1.055 161 E HN 0.609 nan 8.360 nan 0.000 0.409 162 H N -0.667 118.460 119.070 0.095 0.000 2.977 162 H HA 0.698 5.256 4.556 0.003 0.000 0.350 162 H C -0.788 174.533 175.328 -0.012 0.000 1.238 162 H CA -1.102 54.928 56.048 -0.030 0.000 1.124 162 H CB 0.562 30.285 29.762 -0.067 0.000 1.866 162 H HN 0.416 nan 8.280 nan 0.000 0.550 163 A N 0.883 123.737 122.820 0.057 0.000 2.462 163 A HA 0.499 4.822 4.320 0.003 0.000 0.243 163 A C -0.791 176.957 177.584 0.274 0.000 1.076 163 A CA 0.301 52.344 52.037 0.009 0.000 0.773 163 A CB -0.839 18.123 19.000 -0.063 0.000 1.010 163 A HN 0.774 nan 8.150 nan 0.000 0.493 164 F N -0.323 119.724 119.950 0.162 0.000 2.693 164 F HA 0.685 5.214 4.527 0.003 0.000 0.309 164 F C -1.187 174.745 175.800 0.220 0.000 1.129 164 F CA -1.139 56.992 58.000 0.219 0.000 0.948 164 F CB 0.932 40.085 39.000 0.255 0.000 1.315 164 F HN 0.727 nan 8.300 nan 0.000 0.447 165 H N 0.813 120.188 119.070 0.509 0.000 2.667 165 H HA 0.679 5.237 4.556 0.003 0.000 0.353 165 H C -2.082 173.535 175.328 0.481 0.000 1.072 165 H CA -0.265 56.038 56.048 0.425 0.000 1.214 165 H CB 1.691 31.594 29.762 0.235 0.000 1.600 165 H HN 0.855 nan 8.280 nan 0.000 0.527 166 D N 2.854 123.124 120.400 -0.217 0.000 2.570 166 D HA 0.212 4.854 4.640 0.003 0.000 0.244 166 D C -1.490 174.692 176.300 -0.196 0.000 1.178 166 D CA -0.570 53.342 54.000 -0.147 0.000 0.881 166 D CB 1.684 42.442 40.800 -0.071 0.000 1.453 166 D HN 0.265 nan 8.370 nan 0.000 0.447 167 F N 1.205 121.063 119.950 -0.153 0.000 2.379 167 F HA 0.315 4.844 4.527 0.003 0.000 0.332 167 F C 0.345 176.132 175.800 -0.021 0.000 1.096 167 F CA -0.696 57.269 58.000 -0.059 0.000 1.105 167 F CB 1.183 40.182 39.000 -0.002 0.000 1.189 167 F HN 0.068 nan 8.300 nan 0.000 0.515 168 D N 4.537 124.500 120.400 -0.728 0.000 2.508 168 D HA 0.040 4.682 4.640 0.003 0.000 0.224 168 D C 0.619 176.693 176.300 -0.375 0.000 1.171 168 D CA 0.312 54.032 54.000 -0.467 0.000 1.006 168 D CB -0.230 40.352 40.800 -0.363 0.000 1.073 168 D HN 0.524 nan 8.370 nan 0.000 0.513 169 N N 1.903 120.602 118.700 -0.001 0.000 2.396 169 N HA -0.142 4.600 4.740 0.003 0.000 0.180 169 N C 1.479 177.140 175.510 0.252 0.000 1.028 169 N CA 0.360 53.586 53.050 0.294 0.000 0.893 169 N CB 0.324 39.087 38.487 0.460 0.000 0.967 169 N HN 0.638 nan 8.380 nan 0.000 0.440 170 E N 1.299 121.580 120.200 0.136 0.000 2.028 170 E HA -0.106 4.246 4.350 0.003 0.000 0.191 170 E C 1.922 178.597 176.600 0.126 0.000 0.988 170 E CA 1.140 57.614 56.400 0.124 0.000 0.799 170 E CB -0.051 29.680 29.700 0.052 0.000 0.755 170 E HN 0.212 nan 8.360 nan 0.000 0.447 171 A N 0.411 123.268 122.820 0.062 0.000 1.908 171 A HA -0.216 4.106 4.320 0.003 0.000 0.218 171 A C 2.139 179.837 177.584 0.190 0.000 1.181 171 A CA 1.649 53.748 52.037 0.102 0.000 0.627 171 A CB -1.093 17.922 19.000 0.025 0.000 0.818 171 A HN 0.653 nan 8.150 nan 0.000 0.445 172 Y N 0.702 121.044 120.300 0.070 0.000 2.114 172 Y HA -0.112 4.439 4.550 0.003 0.000 0.284 172 Y C 2.607 178.623 175.900 0.193 0.000 1.143 172 Y CA 1.458 59.635 58.100 0.128 0.000 1.135 172 Y CB -0.770 37.801 38.460 0.184 0.000 0.980 172 Y HN 0.287 nan 8.280 nan 0.000 0.499 173 A N -0.458 122.288 122.820 -0.123 0.000 1.940 173 A HA -0.250 4.072 4.320 0.003 0.000 0.219 173 A C 2.220 179.805 177.584 0.001 0.000 1.176 173 A CA 1.758 53.715 52.037 -0.133 0.000 0.631 173 A CB -1.649 17.435 19.000 0.140 0.000 0.814 173 A HN 0.753 nan 8.150 nan 0.000 0.446 174 Y N 0.611 120.913 120.300 0.004 0.000 2.163 174 Y HA -0.170 4.383 4.550 0.004 0.000 0.288 174 Y C 2.241 178.167 175.900 0.043 0.000 1.136 174 Y CA 2.242 60.367 58.100 0.043 0.000 1.147 174 Y CB -0.188 38.316 38.460 0.072 0.000 0.987 174 Y HN 0.455 nan 8.280 nan 0.000 0.509 175 E N -0.291 120.010 120.200 0.168 0.000 2.208 175 E HA -0.129 4.223 4.350 0.003 0.000 0.193 175 E C 2.255 178.935 176.600 0.132 0.000 0.988 175 E CA 0.636 57.149 56.400 0.188 0.000 0.828 175 E CB -0.190 29.809 29.700 0.499 0.000 0.763 175 E HN 0.579 nan 8.360 nan 0.000 0.478 176 A N 0.772 123.586 122.820 -0.009 0.000 1.873 176 A HA -0.135 4.187 4.320 0.003 0.000 0.215 176 A C 2.447 179.966 177.584 -0.108 0.000 1.186 176 A CA 1.056 53.071 52.037 -0.037 0.000 0.616 176 A CB -0.564 18.261 19.000 -0.292 0.000 0.823 176 A HN 0.120 nan 8.150 nan 0.000 0.442 177 V N 0.220 120.018 119.914 -0.194 0.000 2.407 177 V HA -0.266 3.856 4.120 0.003 0.000 0.248 177 V C 2.502 178.281 176.094 -0.526 0.000 1.055 177 V CA 2.254 64.382 62.300 -0.288 0.000 1.049 177 V CB -0.757 30.871 31.823 -0.325 0.000 0.662 177 V HN 0.788 nan 8.190 nan 0.000 0.455 178 E N 0.633 120.407 120.200 -0.709 0.000 2.051 178 E HA -0.316 4.036 4.350 0.003 0.000 0.192 178 E C 2.356 178.568 176.600 -0.648 0.000 0.991 178 E CA 1.692 57.460 56.400 -1.054 0.000 0.799 178 E CB -0.076 29.172 29.700 -0.753 0.000 0.748 178 E HN 0.461 nan 8.360 nan 0.000 0.449 179 R N 0.781 121.024 120.500 -0.428 0.000 2.073 179 R HA -0.107 4.235 4.340 0.003 0.000 0.234 179 R C 2.373 178.456 176.300 -0.362 0.000 1.134 179 R CA 1.576 57.436 56.100 -0.399 0.000 0.952 179 R CB -0.791 29.299 30.300 -0.350 0.000 0.850 179 R HN 0.282 nan 8.270 nan 0.000 0.433 180 L N 0.102 121.150 121.223 -0.291 0.000 2.079 180 L HA -0.115 4.227 4.340 0.003 0.000 0.210 180 L C 2.544 179.289 176.870 -0.209 0.000 1.081 180 L CA 1.360 56.073 54.840 -0.212 0.000 0.752 180 L CB -0.638 41.349 42.059 -0.120 0.000 0.896 180 L HN 0.410 nan 8.230 nan 0.000 0.433 181 A N -0.433 122.205 122.820 -0.304 0.000 1.902 181 A HA -0.243 4.079 4.320 0.003 0.000 0.217 181 A C 2.161 179.623 177.584 -0.202 0.000 1.181 181 A CA 1.426 53.301 52.037 -0.269 0.000 0.623 181 A CB -0.440 18.292 19.000 -0.447 0.000 0.818 181 A HN 0.480 nan 8.150 nan 0.000 0.443 182 Q N -1.450 118.201 119.800 -0.248 0.000 2.437 182 Q HA -0.091 4.251 4.340 0.003 0.000 0.210 182 Q C 1.460 177.387 176.000 -0.122 0.000 0.972 182 Q CA 0.969 56.671 55.803 -0.168 0.000 0.903 182 Q CB -0.335 28.286 28.738 -0.196 0.000 0.967 182 Q HN 0.702 nan 8.270 nan 0.000 0.486 183 C N -0.438 118.784 119.300 -0.130 0.000 2.697 183 C HA 0.286 4.748 4.460 0.003 0.000 0.267 183 C C 1.548 176.510 174.990 -0.046 0.000 1.278 183 C CA 0.395 59.368 59.018 -0.074 0.000 1.708 183 C CB -0.768 26.926 27.740 -0.077 0.000 1.860 183 C HN 0.783 nan 8.230 nan 0.000 0.589 184 G N 1.231 109.998 108.800 -0.055 0.000 2.159 184 G HA2 -0.188 3.774 3.960 0.003 0.000 0.256 184 G HA3 -0.188 3.774 3.960 0.003 0.000 0.256 184 G C 0.028 174.910 174.900 -0.029 0.000 0.977 184 G CA -0.255 44.825 45.100 -0.034 0.000 0.652 184 G HN 0.398 nan 8.290 nan 0.000 0.531 185 R N -0.060 120.416 120.500 -0.041 0.000 2.490 185 R HA 0.618 4.960 4.340 0.003 0.000 0.278 185 R C 0.945 177.232 176.300 -0.021 0.000 1.069 185 R CA -0.391 55.692 56.100 -0.027 0.000 1.080 185 R CB 0.910 31.194 30.300 -0.027 0.000 1.030 185 R HN 0.182 nan 8.270 nan 0.000 0.491 186 K N 1.483 121.883 120.400 -0.001 0.000 2.462 186 K HA 0.181 4.503 4.320 0.003 0.000 0.201 186 K C 0.085 176.708 176.600 0.039 0.000 1.268 186 K CA 0.445 56.740 56.287 0.013 0.000 0.933 186 K CB 0.916 33.426 32.500 0.017 0.000 1.162 186 K HN 0.394 nan 8.250 nan 0.000 0.527 187 R N 1.839 122.375 120.500 0.059 0.000 2.358 187 R HA 0.416 4.758 4.340 0.003 0.000 0.309 187 R C -0.592 175.796 176.300 0.146 0.000 1.026 187 R CA -0.458 55.717 56.100 0.125 0.000 0.909 187 R CB 1.122 31.526 30.300 0.174 0.000 1.153 187 R HN -0.133 nan 8.270 nan 0.000 0.515 188 I N 2.103 122.785 120.570 0.187 0.000 2.377 188 I HA 0.496 4.668 4.170 0.003 0.000 0.293 188 I C 0.470 176.809 176.117 0.371 0.000 0.987 188 I CA -1.055 60.384 61.300 0.233 0.000 1.185 188 I CB 1.312 39.436 38.000 0.207 0.000 1.341 188 I HN 0.604 nan 8.210 nan 0.000 0.455 189 A N 5.816 128.815 122.820 0.299 0.000 2.320 189 A HA 0.792 5.114 4.320 0.003 0.000 0.334 189 A C -0.781 176.872 177.584 0.114 0.000 1.147 189 A CA -0.640 51.559 52.037 0.270 0.000 0.820 189 A CB 1.941 21.108 19.000 0.277 0.000 1.218 189 A HN 0.543 nan 8.150 nan 0.000 0.482 190 V N 3.003 122.858 119.914 -0.098 0.000 2.735 190 V HA 0.598 4.720 4.120 0.003 0.000 0.310 190 V C -1.429 174.578 176.094 -0.145 0.000 1.061 190 V CA -0.841 61.288 62.300 -0.286 0.000 0.913 190 V CB 1.669 32.889 31.823 -1.006 0.000 1.005 190 V HN 0.683 nan 8.190 nan 0.000 0.428 191 I N 7.668 128.191 120.570 -0.079 0.000 2.355 191 I HA 0.552 4.724 4.170 0.003 0.000 0.288 191 I C 0.087 176.168 176.117 -0.060 0.000 0.999 191 I CA -0.369 60.901 61.300 -0.050 0.000 1.163 191 I CB 1.084 39.078 38.000 -0.010 0.000 1.316 191 I HN 0.533 nan 8.210 nan 0.000 0.454 192 V N 5.066 124.938 119.914 -0.070 0.000 3.126 192 V HA 0.767 4.889 4.120 0.003 0.000 0.314 192 V C -2.701 173.357 176.094 -0.060 0.000 1.138 192 V CA -2.298 59.962 62.300 -0.067 0.000 1.034 192 V CB 1.941 33.739 31.823 -0.042 0.000 1.075 192 V HN 0.404 nan 8.190 nan 0.000 0.442 193 P HA 0.392 nan 4.420 nan 0.000 0.275 193 P C -2.845 174.424 177.300 -0.051 0.000 1.266 193 P CA -1.715 61.312 63.100 -0.122 0.000 0.793 193 P CB -0.557 30.836 31.700 -0.511 0.000 1.074 194 P HA -0.036 nan 4.420 nan 0.000 0.268 194 P C 1.140 178.204 177.300 -0.394 0.000 1.208 194 P CA 0.496 63.499 63.100 -0.161 0.000 0.777 194 P CB 0.075 31.715 31.700 -0.099 0.000 0.875 195 S N 3.001 118.332 115.700 -0.615 0.000 2.481 195 S HA -0.159 4.313 4.470 0.003 0.000 0.231 195 S C 1.495 175.753 174.600 -0.569 0.000 0.996 195 S CA 0.453 58.038 58.200 -1.025 0.000 0.942 195 S CB -0.655 62.077 63.200 -0.781 0.000 0.768 195 S HN 0.541 nan 8.310 nan 0.000 0.520 196 R N -0.163 120.021 120.500 -0.526 0.000 2.316 196 R HA 0.151 4.493 4.340 0.003 0.000 0.202 196 R C -0.693 175.332 176.300 -0.457 0.000 1.029 196 R CA 0.128 55.938 56.100 -0.484 0.000 1.018 196 R CB -0.394 29.573 30.300 -0.557 0.000 0.888 196 R HN 0.383 nan 8.270 nan 0.000 0.471 197 F N 0.616 120.542 119.950 -0.039 0.000 2.397 197 F HA 0.340 4.869 4.527 0.003 0.000 0.331 197 F C 1.505 177.331 175.800 0.043 0.000 1.090 197 F CA -1.110 56.930 58.000 0.066 0.000 1.065 197 F CB 1.837 40.972 39.000 0.224 0.000 1.184 197 F HN -0.181 nan 8.300 nan 0.000 0.499 198 S N 1.805 117.651 115.700 0.244 0.000 2.383 198 S HA -0.248 4.224 4.470 0.003 0.000 0.229 198 S C 1.897 176.307 174.600 -0.316 0.000 1.030 198 S CA 1.742 59.910 58.200 -0.053 0.000 1.002 198 S CB -0.654 62.521 63.200 -0.042 0.000 0.829 198 S HN 0.719 nan 8.310 nan 0.000 0.467 199 F N 1.077 120.915 119.950 -0.187 0.000 2.502 199 F HA 0.050 4.579 4.527 0.003 0.000 0.298 199 F C 2.182 177.993 175.800 0.018 0.000 1.111 199 F CA 1.029 58.977 58.000 -0.087 0.000 1.445 199 F CB -0.615 38.425 39.000 0.068 0.000 1.081 199 F HN 0.277 nan 8.300 nan 0.000 0.558 200 H N 1.341 120.181 119.070 -0.384 0.000 2.353 200 H HA -0.145 4.413 4.556 0.003 0.000 0.300 200 H C 1.033 176.278 175.328 -0.138 0.000 1.090 200 H CA 2.197 58.065 56.048 -0.300 0.000 1.327 200 H CB -0.280 29.341 29.762 -0.234 0.000 1.383 200 H HN 0.299 nan 8.280 nan 0.000 0.508 201 D N -0.070 120.243 120.400 -0.146 0.000 2.149 201 D HA -0.096 4.546 4.640 0.003 0.000 0.201 201 D C 2.154 178.431 176.300 -0.039 0.000 0.972 201 D CA 0.972 54.899 54.000 -0.122 0.000 0.835 201 D CB -0.581 40.200 40.800 -0.031 0.000 0.966 201 D HN 0.674 nan 8.370 nan 0.000 0.476 202 H N 0.860 119.945 119.070 0.025 0.000 2.319 202 H HA -0.025 4.533 4.556 0.003 0.000 0.299 202 H C 2.126 177.481 175.328 0.046 0.000 1.092 202 H CA 1.110 57.187 56.048 0.048 0.000 1.302 202 H CB 0.104 29.922 29.762 0.094 0.000 1.373 202 H HN 0.112 nan 8.280 nan 0.000 0.497 203 A N 1.209 124.114 122.820 0.142 0.000 1.930 203 A HA -0.181 4.141 4.320 0.003 0.000 0.217 203 A C 2.253 179.863 177.584 0.044 0.000 1.175 203 A CA 1.692 53.790 52.037 0.101 0.000 0.627 203 A CB -0.360 18.665 19.000 0.043 0.000 0.815 203 A HN 0.289 nan 8.150 nan 0.000 0.443 204 R N 0.483 120.926 120.500 -0.094 0.000 2.153 204 R HA -0.012 4.330 4.340 0.003 0.000 0.218 204 R C 1.942 178.295 176.300 0.087 0.000 1.072 204 R CA 1.982 58.042 56.100 -0.068 0.000 0.990 204 R CB -0.442 29.664 30.300 -0.324 0.000 0.889 204 R HN 0.501 nan 8.270 nan 0.000 0.452 205 K N -0.583 119.864 120.400 0.079 0.000 2.025 205 K HA -0.024 4.298 4.320 0.003 0.000 0.207 205 K C 1.897 178.581 176.600 0.140 0.000 1.049 205 K CA 1.557 57.905 56.287 0.102 0.000 0.933 205 K CB -0.575 31.981 32.500 0.093 0.000 0.714 205 K HN 0.315 nan 8.250 nan 0.000 0.438 206 G N 0.436 109.338 108.800 0.171 0.000 2.422 206 G HA2 -0.261 3.701 3.960 0.003 0.000 0.218 206 G HA3 -0.261 3.701 3.960 0.003 0.000 0.218 206 G C 1.315 176.382 174.900 0.277 0.000 1.146 206 G CA 0.522 45.761 45.100 0.231 0.000 0.769 206 G HN 0.375 nan 8.290 nan 0.000 0.547 207 F N 2.143 122.144 119.950 0.085 0.000 2.102 207 F HA -0.064 4.465 4.527 0.003 0.000 0.298 207 F C 2.427 178.268 175.800 0.069 0.000 1.105 207 F CA 1.595 59.625 58.000 0.050 0.000 1.239 207 F CB -0.132 38.877 39.000 0.015 0.000 0.991 207 F HN 0.045 nan 8.300 nan 0.000 0.474 208 N N 0.546 119.310 118.700 0.106 0.000 2.120 208 N HA -0.145 4.597 4.740 0.003 0.000 0.188 208 N C 1.914 177.430 175.510 0.009 0.000 1.024 208 N CA 1.400 54.464 53.050 0.024 0.000 0.852 208 N CB -0.452 38.086 38.487 0.085 0.000 1.003 208 N HN 0.332 nan 8.380 nan 0.000 0.424 209 R N -0.185 120.376 120.500 0.103 0.000 2.148 209 R HA 0.014 4.356 4.340 0.003 0.000 0.227 209 R C 2.158 178.609 176.300 0.251 0.000 1.103 209 R CA 1.136 57.343 56.100 0.179 0.000 0.983 209 R CB -0.345 30.085 30.300 0.216 0.000 0.874 209 R HN 0.243 nan 8.270 nan 0.000 0.451 210 G N 1.068 109.944 108.800 0.127 0.000 2.396 210 G HA2 -0.135 3.827 3.960 0.003 0.000 0.214 210 G HA3 -0.135 3.827 3.960 0.003 0.000 0.214 210 G C 1.377 176.259 174.900 -0.031 0.000 1.166 210 G CA 0.050 45.109 45.100 -0.069 0.000 0.793 210 G HN 0.028 nan 8.290 nan 0.000 0.533 211 I N 0.897 121.340 120.570 -0.212 0.000 2.208 211 I HA -0.128 4.044 4.170 0.003 0.000 0.245 211 I C 2.625 178.706 176.117 -0.060 0.000 1.097 211 I CA 1.189 62.373 61.300 -0.194 0.000 1.363 211 I CB -0.774 37.041 38.000 -0.309 0.000 1.051 211 I HN 0.211 nan 8.210 nan 0.000 0.413 212 R N 0.855 121.329 120.500 -0.042 0.000 2.057 212 R HA -0.149 4.193 4.340 0.003 0.000 0.229 212 R C 1.816 178.087 176.300 -0.048 0.000 1.136 212 R CA 1.598 57.682 56.100 -0.028 0.000 0.952 212 R CB -0.097 30.195 30.300 -0.013 0.000 0.848 212 R HN 0.203 nan 8.270 nan 0.000 0.430 213 D N -0.377 119.985 120.400 -0.063 0.000 2.218 213 D HA -0.142 4.500 4.640 0.003 0.000 0.204 213 D C 0.908 176.923 176.300 -0.474 0.000 0.976 213 D CA 1.162 55.011 54.000 -0.251 0.000 0.853 213 D CB 0.019 40.660 40.800 -0.265 0.000 0.939 213 D HN 0.259 nan 8.370 nan 0.000 0.481 214 F N -1.001 118.901 119.950 -0.080 0.000 2.682 214 F HA 0.308 4.838 4.527 0.005 0.000 0.308 214 F C 1.559 177.316 175.800 -0.072 0.000 1.093 214 F CA -0.036 57.911 58.000 -0.089 0.000 1.244 214 F CB 0.610 39.529 39.000 -0.136 0.000 1.052 214 F HN -0.094 nan 8.300 nan 0.000 0.573 215 G N 1.820 110.642 108.800 0.037 0.000 2.272 215 G HA2 -0.276 3.686 3.960 0.003 0.000 0.280 215 G HA3 -0.276 3.686 3.960 0.003 0.000 0.280 215 G C -0.077 174.835 174.900 0.020 0.000 1.067 215 G CA 0.268 45.376 45.100 0.013 0.000 0.902 215 G HN 0.322 nan 8.290 nan 0.000 0.500 216 L N -1.168 120.063 121.223 0.014 0.000 2.491 216 L HA 0.866 5.208 4.340 0.003 0.000 0.264 216 L C 0.710 177.579 176.870 -0.002 0.000 1.053 216 L CA -1.079 53.764 54.840 0.005 0.000 0.858 216 L CB 1.419 43.472 42.059 -0.010 0.000 1.519 216 L HN 0.131 nan 8.230 nan 0.000 0.508 217 T N -0.900 113.665 114.554 0.017 0.000 2.908 217 T HA 0.288 4.640 4.350 0.003 0.000 0.290 217 T C -0.837 173.906 174.700 0.073 0.000 1.034 217 T CA -0.629 61.491 62.100 0.034 0.000 1.010 217 T CB 2.120 71.017 68.868 0.049 0.000 1.068 217 T HN 0.538 nan 8.240 nan 0.000 0.481 218 E N 1.500 121.756 120.200 0.093 0.000 2.227 218 E HA 0.328 4.680 4.350 0.003 0.000 0.282 218 E C -1.310 175.405 176.600 0.193 0.000 1.015 218 E CA -0.637 55.884 56.400 0.201 0.000 0.823 218 E CB 0.594 30.455 29.700 0.269 0.000 1.081 218 E HN 0.519 nan 8.360 nan 0.000 0.396 219 F N 7.425 127.458 119.950 0.137 0.000 2.413 219 F HA 0.325 4.856 4.527 0.006 0.000 0.359 219 F C -1.961 173.910 175.800 0.119 0.000 1.122 219 F CA -2.238 55.825 58.000 0.106 0.000 1.160 219 F CB 0.817 39.870 39.000 0.089 0.000 1.146 219 F HN 0.383 nan 8.300 nan 0.000 0.514 220 P HA 0.300 nan 4.420 nan 0.000 0.278 220 P C -0.901 176.479 177.300 0.133 0.000 1.238 220 P CA -0.046 63.072 63.100 0.030 0.000 0.794 220 P CB 1.824 33.487 31.700 -0.062 0.000 0.955 221 I N 2.488 123.143 120.570 0.142 0.000 2.534 221 I HA 0.149 4.321 4.170 0.003 0.000 0.286 221 I C 0.004 176.160 176.117 0.066 0.000 1.094 221 I CA -0.259 61.149 61.300 0.180 0.000 1.055 221 I CB 2.122 40.257 38.000 0.226 0.000 1.225 221 I HN 0.312 nan 8.210 nan 0.000 0.435 222 D N 4.162 124.593 120.400 0.052 0.000 2.503 222 D HA 0.178 4.820 4.640 0.003 0.000 0.218 222 D C 1.187 177.462 176.300 -0.043 0.000 1.183 222 D CA 0.047 54.045 54.000 -0.004 0.000 0.827 222 D CB 0.659 41.462 40.800 0.005 0.000 1.034 222 D HN 0.360 nan 8.370 nan 0.000 0.510 223 A N 0.306 123.086 122.820 -0.067 0.000 2.030 223 A HA 0.421 4.743 4.320 0.003 0.000 0.215 223 A C 0.980 178.396 177.584 -0.280 0.000 1.164 223 A CA 1.018 52.982 52.037 -0.121 0.000 0.697 223 A CB -0.050 18.953 19.000 0.005 0.000 0.827 223 A HN 0.344 nan 8.150 nan 0.000 0.457 224 V N -3.556 116.113 119.914 -0.409 0.000 3.130 224 V HA 0.840 4.962 4.120 0.003 0.000 0.310 224 V C -0.356 175.600 176.094 -0.229 0.000 1.158 224 V CA -0.004 62.072 62.300 -0.374 0.000 1.029 224 V CB 1.303 32.758 31.823 -0.613 0.000 1.057 224 V HN 0.529 nan 8.190 nan 0.000 0.436 225 T N -0.993 113.466 114.554 -0.158 0.000 2.645 225 T HA 0.574 4.926 4.350 0.003 0.000 0.273 225 T C 0.909 175.561 174.700 -0.079 0.000 0.960 225 T CA -0.018 62.022 62.100 -0.101 0.000 1.051 225 T CB 1.424 70.250 68.868 -0.070 0.000 1.366 225 T HN 1.407 nan 8.240 nan 0.000 0.536 226 I N -1.938 118.604 120.570 -0.045 0.000 3.428 226 I HA 0.360 4.532 4.170 0.003 0.000 0.286 226 I C 1.342 177.447 176.117 -0.020 0.000 1.287 226 I CA 0.458 61.742 61.300 -0.027 0.000 1.396 226 I CB -0.390 37.606 38.000 -0.006 0.000 1.062 226 I HN 0.567 nan 8.210 nan 0.000 0.471 227 E N 1.274 121.466 120.200 -0.014 0.000 2.476 227 E HA 0.145 4.497 4.350 0.003 0.000 0.196 227 E C -0.110 176.479 176.600 -0.019 0.000 1.029 227 E CA -0.164 56.233 56.400 -0.006 0.000 0.896 227 E CB 0.498 30.217 29.700 0.031 0.000 1.012 227 E HN 0.394 nan 8.360 nan 0.000 0.475 228 T N 3.045 117.576 114.554 -0.039 0.000 2.869 228 T HA 0.163 4.515 4.350 0.003 0.000 0.295 228 T C -2.403 172.280 174.700 -0.030 0.000 0.987 228 T CA -1.467 60.606 62.100 -0.043 0.000 1.109 228 T CB 0.919 69.739 68.868 -0.080 0.000 0.932 228 T HN -0.088 nan 8.240 nan 0.000 0.518 229 P HA 0.041 nan 4.420 nan 0.000 0.263 229 P C 0.846 178.142 177.300 -0.007 0.000 1.175 229 P CA 0.149 63.243 63.100 -0.010 0.000 0.761 229 P CB 0.380 32.078 31.700 -0.002 0.000 0.794 230 L N 2.329 123.549 121.223 -0.006 0.000 2.191 230 L HA -0.180 4.162 4.340 0.003 0.000 0.212 230 L C 2.060 178.937 176.870 0.011 0.000 1.103 230 L CA 1.478 56.317 54.840 -0.001 0.000 0.769 230 L CB -0.552 41.505 42.059 -0.004 0.000 0.908 230 L HN 0.485 nan 8.230 nan 0.000 0.438 231 E N 0.334 120.542 120.200 0.013 0.000 2.072 231 E HA -0.171 4.181 4.350 0.003 0.000 0.190 231 E C 2.006 178.628 176.600 0.037 0.000 0.982 231 E CA 0.786 57.199 56.400 0.023 0.000 0.803 231 E CB -0.036 29.674 29.700 0.018 0.000 0.755 231 E HN 0.480 nan 8.360 nan 0.000 0.453 232 K N 0.570 120.990 120.400 0.033 0.000 2.283 232 K HA -0.031 4.291 4.320 0.003 0.000 0.202 232 K C 2.075 178.724 176.600 0.081 0.000 1.048 232 K CA 0.603 56.921 56.287 0.051 0.000 0.948 232 K CB 0.027 32.543 32.500 0.027 0.000 0.742 232 K HN 0.126 nan 8.250 nan 0.000 0.458 233 I N 0.272 120.876 120.570 0.057 0.000 2.584 233 I HA -0.164 4.008 4.170 0.003 0.000 0.255 233 I C 2.589 178.786 176.117 0.134 0.000 1.145 233 I CA 0.452 61.801 61.300 0.082 0.000 1.462 233 I CB -0.028 37.980 38.000 0.013 0.000 1.102 233 I HN 0.111 nan 8.210 nan 0.000 0.433 234 R N 1.025 121.572 120.500 0.078 0.000 2.066 234 R HA -0.179 4.163 4.340 0.003 0.000 0.232 234 R C 1.709 178.066 176.300 0.095 0.000 1.131 234 R CA 1.834 57.972 56.100 0.063 0.000 0.955 234 R CB -0.180 30.143 30.300 0.038 0.000 0.851 234 R HN 0.266 nan 8.270 nan 0.000 0.432 235 D N 0.150 120.613 120.400 0.105 0.000 2.092 235 D HA -0.206 4.436 4.640 0.003 0.000 0.193 235 D C 1.595 177.979 176.300 0.140 0.000 0.994 235 D CA 1.309 55.372 54.000 0.105 0.000 0.828 235 D CB -0.550 40.309 40.800 0.100 0.000 0.963 235 D HN 0.211 nan 8.370 nan 0.000 0.450 236 F N 1.445 121.422 119.950 0.047 0.000 2.126 236 F HA -0.137 4.393 4.527 0.004 0.000 0.299 236 F C 2.189 178.055 175.800 0.110 0.000 1.096 236 F CA 2.135 60.175 58.000 0.066 0.000 1.255 236 F CB -0.465 38.567 39.000 0.054 0.000 0.997 236 F HN -0.029 nan 8.300 nan 0.000 0.479 237 G N -0.536 108.347 108.800 0.138 0.000 2.418 237 G HA2 -0.309 3.653 3.960 0.003 0.000 0.217 237 G HA3 -0.309 3.653 3.960 0.003 0.000 0.217 237 G C 1.528 176.547 174.900 0.198 0.000 1.158 237 G CA 0.810 46.011 45.100 0.169 0.000 0.771 237 G HN 0.520 nan 8.290 nan 0.000 0.545 238 Q N -0.249 119.615 119.800 0.107 0.000 2.049 238 Q HA -0.025 4.318 4.340 0.003 0.000 0.198 238 Q C 2.622 178.610 176.000 -0.021 0.000 0.971 238 Q CA 0.594 56.441 55.803 0.072 0.000 0.833 238 Q CB -0.224 28.551 28.738 0.062 0.000 0.896 238 Q HN 0.284 nan 8.270 nan 0.000 0.434 239 R N 0.766 121.237 120.500 -0.049 0.000 2.133 239 R HA -0.160 4.182 4.340 0.003 0.000 0.247 239 R C 1.000 177.208 176.300 -0.153 0.000 1.151 239 R CA 0.751 56.802 56.100 -0.080 0.000 0.971 239 R CB -0.849 29.415 30.300 -0.059 0.000 0.866 239 R HN 0.303 nan 8.270 nan 0.000 0.447 243 S N -1.411 114.248 115.700 -0.068 0.000 2.751 243 S HA 0.472 4.944 4.470 0.003 0.000 0.310 243 S C 0.695 175.274 174.600 -0.035 0.000 1.128 243 S CA -0.625 57.555 58.200 -0.034 0.000 0.931 243 S CB 1.784 64.979 63.200 -0.009 0.000 1.177 243 S HN 0.056 nan 8.310 nan 0.000 0.530 244 S N 0.365 116.061 115.700 -0.007 0.000 2.456 244 S HA 0.112 4.584 4.470 0.003 0.000 0.224 244 S C 0.158 174.763 174.600 0.009 0.000 1.035 244 S CA 0.429 58.625 58.200 -0.007 0.000 0.940 244 S CB -0.068 63.135 63.200 0.004 0.000 0.799 244 S HN 0.670 nan 8.310 nan 0.000 0.508 245 D N 2.356 122.787 120.400 0.052 0.000 2.380 245 D HA 0.290 4.932 4.640 0.003 0.000 0.230 245 D C -0.043 176.336 176.300 0.132 0.000 1.154 245 D CA -0.272 53.810 54.000 0.136 0.000 0.859 245 D CB 0.236 41.153 40.800 0.195 0.000 1.045 245 D HN 0.344 nan 8.370 nan 0.000 0.495 246 R N 2.069 122.529 120.500 -0.066 0.000 2.739 246 R HA 0.658 5.000 4.340 0.003 0.000 0.271 246 R C -3.011 172.910 176.300 -0.632 0.000 1.010 246 R CA -1.578 54.232 56.100 -0.485 0.000 0.897 246 R CB 1.539 31.635 30.300 -0.341 0.000 1.236 246 R HN 0.056 nan 8.270 nan 0.000 0.466 247 P HA 0.097 nan 4.420 nan 0.000 0.274 247 P C -0.665 176.474 177.300 -0.268 0.000 1.237 247 P CA -0.155 62.631 63.100 -0.524 0.000 0.793 247 P CB 0.873 32.283 31.700 -0.483 0.000 0.977 248 D N -0.345 119.980 120.400 -0.124 0.000 2.431 248 D HA 0.209 4.851 4.640 0.003 0.000 0.213 248 D C 0.468 176.750 176.300 -0.029 0.000 1.130 248 D CA -0.208 53.742 54.000 -0.083 0.000 0.834 248 D CB 0.154 40.923 40.800 -0.051 0.000 0.985 248 D HN 0.463 nan 8.370 nan 0.000 0.504 249 G N 0.348 109.147 108.800 -0.002 0.000 2.753 249 G HA2 0.536 4.498 3.960 0.003 0.000 0.297 249 G HA3 0.536 4.498 3.960 0.003 0.000 0.297 249 G C -1.358 173.602 174.900 0.100 0.000 1.430 249 G CA -0.630 44.501 45.100 0.052 0.000 1.040 249 G HN 0.052 nan 8.290 nan 0.000 0.530 250 I N 1.777 122.429 120.570 0.137 0.000 2.498 250 I HA 0.399 4.572 4.170 0.003 0.000 0.290 250 I C -0.512 175.696 176.117 0.152 0.000 1.032 250 I CA -0.965 60.434 61.300 0.165 0.000 1.073 250 I CB 1.951 40.079 38.000 0.213 0.000 1.251 250 I HN 0.140 nan 8.210 nan 0.000 0.426 251 V N 4.422 124.421 119.914 0.141 0.000 2.384 251 V HA 0.431 4.553 4.120 0.003 0.000 0.287 251 V C 0.177 176.333 176.094 0.103 0.000 1.020 251 V CA -0.421 61.954 62.300 0.125 0.000 0.850 251 V CB 1.687 33.585 31.823 0.125 0.000 0.987 251 V HN 0.841 nan 8.190 nan 0.000 0.436 252 S N 3.770 119.563 115.700 0.154 0.000 2.503 252 S HA 0.641 5.114 4.470 0.003 0.000 0.301 252 S C 0.044 174.757 174.600 0.189 0.000 1.087 252 S CA -0.525 57.748 58.200 0.122 0.000 1.042 252 S CB 1.426 64.671 63.200 0.075 0.000 1.043 252 S HN 0.516 nan 8.310 nan 0.000 0.489 253 I N 3.395 124.039 120.570 0.125 0.000 3.855 253 I HA 0.321 4.493 4.170 0.003 0.000 0.327 253 I C 0.395 176.530 176.117 0.030 0.000 1.359 253 I CA 0.473 61.842 61.300 0.115 0.000 1.142 253 I CB 0.627 38.694 38.000 0.111 0.000 1.041 253 I HN 0.510 nan 8.210 nan 0.000 0.403 254 S N -0.965 114.740 115.700 0.009 0.000 2.652 254 S HA 0.449 4.921 4.470 0.003 0.000 0.273 254 S C 1.005 175.601 174.600 -0.007 0.000 1.172 254 S CA -0.286 57.909 58.200 -0.009 0.000 1.009 254 S CB 0.784 63.985 63.200 0.001 0.000 1.094 254 S HN 0.291 nan 8.310 nan 0.000 0.471 255 G N 2.688 111.481 108.800 -0.012 0.000 2.450 255 G HA2 -0.132 3.830 3.960 0.003 0.000 0.220 255 G HA3 -0.132 3.830 3.960 0.003 0.000 0.220 255 G C 1.360 176.316 174.900 0.094 0.000 1.130 255 G CA 1.303 46.412 45.100 0.016 0.000 0.760 255 G HN 0.738 nan 8.290 nan 0.000 0.557 256 S N 1.027 116.779 115.700 0.088 0.000 2.368 256 S HA -0.105 4.367 4.470 0.003 0.000 0.225 256 S C 2.692 177.317 174.600 0.042 0.000 1.030 256 S CA 1.383 59.630 58.200 0.079 0.000 0.999 256 S CB -0.271 62.942 63.200 0.022 0.000 0.844 256 S HN 0.371 nan 8.310 nan 0.000 0.459 257 S N 1.385 117.093 115.700 0.013 0.000 2.382 257 S HA -0.089 4.384 4.470 0.003 0.000 0.228 257 S C 2.108 176.696 174.600 -0.021 0.000 1.027 257 S CA 1.422 59.617 58.200 -0.007 0.000 0.991 257 S CB -0.655 62.536 63.200 -0.014 0.000 0.823 257 S HN 0.576 nan 8.310 nan 0.000 0.469 258 T N 2.451 116.996 114.554 -0.016 0.000 2.746 258 T HA 0.022 4.374 4.350 0.003 0.000 0.267 258 T C 1.735 176.399 174.700 -0.061 0.000 1.039 258 T CA 0.994 63.065 62.100 -0.047 0.000 1.142 258 T CB -0.383 68.463 68.868 -0.038 0.000 0.866 258 T HN 0.264 nan 8.240 nan 0.000 0.444 259 I N 1.318 121.891 120.570 0.005 0.000 2.127 259 I HA -0.230 3.942 4.170 0.003 0.000 0.241 259 I C 2.818 178.935 176.117 -0.000 0.000 1.075 259 I CA 1.357 62.683 61.300 0.043 0.000 1.334 259 I CB -0.416 37.697 38.000 0.189 0.000 1.040 259 I HN 0.192 nan 8.210 nan 0.000 0.405 260 A N 0.067 122.883 122.820 -0.006 0.000 1.902 260 A HA -0.212 4.110 4.320 0.003 0.000 0.217 260 A C 2.220 179.755 177.584 -0.082 0.000 1.181 260 A CA 1.586 53.610 52.037 -0.022 0.000 0.623 260 A CB -0.851 18.145 19.000 -0.006 0.000 0.818 260 A HN 0.346 nan 8.150 nan 0.000 0.443 261 L N -0.410 120.717 121.223 -0.161 0.000 2.056 261 L HA -0.101 4.242 4.340 0.003 0.000 0.207 261 L C 2.504 178.988 176.870 -0.643 0.000 1.078 261 L CA 1.510 56.118 54.840 -0.387 0.000 0.749 261 L CB -0.449 41.362 42.059 -0.413 0.000 0.901 261 L HN 0.180 nan 8.230 nan 0.000 0.433 262 V N -0.420 119.252 119.914 -0.404 0.000 2.469 262 V HA -0.327 3.795 4.120 0.003 0.000 0.251 262 V C 2.622 178.665 176.094 -0.084 0.000 1.064 262 V CA 1.595 63.750 62.300 -0.241 0.000 1.066 262 V CB -1.027 30.741 31.823 -0.093 0.000 0.667 262 V HN 0.567 nan 8.190 nan 0.000 0.461 263 A N 0.174 122.955 122.820 -0.065 0.000 1.897 263 A HA 0.004 4.326 4.320 0.003 0.000 0.215 263 A C 2.422 180.026 177.584 0.033 0.000 1.181 263 A CA 1.598 53.638 52.037 0.004 0.000 0.620 263 A CB -1.075 17.931 19.000 0.010 0.000 0.821 263 A HN 0.508 nan 8.150 nan 0.000 0.443 264 G N -1.205 107.604 108.800 0.016 0.000 2.432 264 G HA2 -0.137 3.825 3.960 0.003 0.000 0.219 264 G HA3 -0.137 3.825 3.960 0.003 0.000 0.219 264 G C 1.286 176.320 174.900 0.224 0.000 1.135 264 G CA 0.990 46.144 45.100 0.091 0.000 0.767 264 G HN 0.356 nan 8.290 nan 0.000 0.550 265 F N 1.127 121.074 119.950 -0.004 0.000 2.186 265 F HA 0.097 4.625 4.527 0.001 0.000 0.299 265 F C 2.618 178.410 175.800 -0.014 0.000 1.090 265 F CA 0.695 58.684 58.000 -0.019 0.000 1.307 265 F CB -0.537 38.455 39.000 -0.012 0.000 1.019 265 F HN 0.286 nan 8.300 nan 0.000 0.489 266 E N -0.395 119.922 120.200 0.195 0.000 2.112 266 E HA -0.006 4.346 4.350 0.003 0.000 0.190 266 E C 2.013 178.655 176.600 0.070 0.000 0.979 266 E CA 0.709 57.172 56.400 0.106 0.000 0.814 266 E CB -0.191 29.558 29.700 0.082 0.000 0.762 266 E HN 0.203 nan 8.360 nan 0.000 0.460 267 A N 0.479 123.342 122.820 0.072 0.000 2.258 267 A HA 0.189 4.511 4.320 0.003 0.000 0.206 267 A C 1.559 179.168 177.584 0.041 0.000 1.222 267 A CA 0.964 53.031 52.037 0.050 0.000 0.822 267 A CB -0.194 18.835 19.000 0.048 0.000 0.804 267 A HN 0.222 nan 8.150 nan 0.000 0.483 268 A N -2.824 120.022 122.820 0.043 0.000 2.600 268 A HA 0.498 4.820 4.320 0.003 0.000 0.252 268 A C 1.399 178.979 177.584 -0.006 0.000 1.200 268 A CA 0.873 52.918 52.037 0.013 0.000 0.981 268 A CB -0.078 18.925 19.000 0.006 0.000 1.207 268 A HN 1.735 nan 8.150 nan 0.000 0.577 269 G N -1.045 107.760 108.800 0.008 0.000 2.176 269 G HA2 -0.149 3.813 3.960 0.003 0.000 0.232 269 G HA3 -0.149 3.813 3.960 0.003 0.000 0.232 269 G C 0.095 174.989 174.900 -0.009 0.000 0.986 269 G CA 0.026 45.125 45.100 -0.002 0.000 0.643 269 G HN 0.870 nan 8.290 nan 0.000 0.522 270 V N 1.208 121.118 119.914 -0.007 0.000 2.461 270 V HA 0.443 4.565 4.120 0.003 0.000 0.275 270 V C 0.825 176.928 176.094 0.016 0.000 1.047 270 V CA -0.226 62.058 62.300 -0.026 0.000 0.955 270 V CB 1.399 33.171 31.823 -0.084 0.000 0.988 270 V HN 0.326 nan 8.190 nan 0.000 0.471 271 K N 4.408 124.811 120.400 0.004 0.000 2.185 271 K HA 0.530 4.852 4.320 0.003 0.000 0.271 271 K C -0.540 176.080 176.600 0.032 0.000 1.013 271 K CA -0.201 56.098 56.287 0.020 0.000 0.943 271 K CB 0.912 33.418 32.500 0.009 0.000 0.998 271 K HN 0.533 nan 8.250 nan 0.000 0.468 272 I N 2.294 122.892 120.570 0.047 0.000 2.378 272 I HA 0.245 4.417 4.170 0.003 0.000 0.291 272 I C 0.954 177.097 176.117 0.043 0.000 0.992 272 I CA -0.013 61.325 61.300 0.065 0.000 1.154 272 I CB 1.357 39.408 38.000 0.085 0.000 1.315 272 I HN 0.988 nan 8.210 nan 0.000 0.448 273 G N 4.843 113.673 108.800 0.051 0.000 2.232 273 G HA2 -0.196 3.766 3.960 0.003 0.000 0.226 273 G HA3 -0.196 3.766 3.960 0.003 0.000 0.226 273 G C 0.635 175.558 174.900 0.038 0.000 0.996 273 G CA -0.020 45.107 45.100 0.046 0.000 0.626 273 G HN 0.597 nan 8.290 nan 0.000 0.509 274 E N -0.009 120.205 120.200 0.024 0.000 2.419 274 E HA 0.088 4.440 4.350 0.003 0.000 0.197 274 E C 1.059 177.659 176.600 0.000 0.000 0.920 274 E CA 0.756 57.163 56.400 0.012 0.000 1.085 274 E CB -0.029 29.674 29.700 0.006 0.000 1.084 274 E HN 0.334 nan 8.360 nan 0.000 0.490 275 D N 0.771 121.165 120.400 -0.010 0.000 2.348 275 D HA 0.105 4.747 4.640 0.003 0.000 0.211 275 D C 0.404 176.673 176.300 -0.052 0.000 0.998 275 D CA 0.265 54.242 54.000 -0.038 0.000 0.873 275 D CB 1.338 42.103 40.800 -0.059 0.000 0.925 275 D HN -0.101 nan 8.370 nan 0.000 0.524 276 V N 0.059 119.962 119.914 -0.019 0.000 3.036 276 V HA 0.193 4.315 4.120 0.003 0.000 0.288 276 V C -2.027 174.104 176.094 0.062 0.000 1.407 276 V CA -0.859 61.435 62.300 -0.009 0.000 0.983 276 V CB 2.838 34.619 31.823 -0.070 0.000 1.128 276 V HN -0.199 nan 8.190 nan 0.000 0.439 277 D N 4.346 124.798 120.400 0.087 0.000 2.350 277 D HA 0.690 5.332 4.640 0.003 0.000 0.238 277 D C -0.943 175.463 176.300 0.177 0.000 0.989 277 D CA -0.195 53.897 54.000 0.154 0.000 0.921 277 D CB 2.501 43.395 40.800 0.156 0.000 1.297 277 D HN 0.505 nan 8.370 nan 0.000 0.490 278 I N 1.103 121.817 120.570 0.240 0.000 2.607 278 I HA 0.232 4.404 4.170 0.003 0.000 0.290 278 I C -0.696 175.578 176.117 0.261 0.000 1.129 278 I CA -0.924 60.502 61.300 0.211 0.000 1.042 278 I CB 2.340 40.441 38.000 0.169 0.000 1.242 278 I HN -0.075 nan 8.210 nan 0.000 0.421 279 V N 4.100 124.144 119.914 0.217 0.000 2.483 279 V HA 0.587 4.710 4.120 0.003 0.000 0.295 279 V C -0.090 176.135 176.094 0.219 0.000 1.035 279 V CA -0.339 62.108 62.300 0.246 0.000 0.896 279 V CB 1.827 33.785 31.823 0.226 0.000 0.986 279 V HN 0.804 nan 8.190 nan 0.000 0.447 280 S N 3.349 119.158 115.700 0.181 0.000 2.564 280 S HA 0.582 5.055 4.470 0.003 0.000 0.274 280 S C -0.702 173.883 174.600 -0.024 0.000 1.124 280 S CA -0.819 57.446 58.200 0.109 0.000 0.869 280 S CB 1.698 64.907 63.200 0.015 0.000 1.105 280 S HN 0.705 nan 8.310 nan 0.000 0.472 281 K N 1.648 121.932 120.400 -0.193 0.000 2.168 281 K HA 0.376 4.698 4.320 0.003 0.000 0.258 281 K C -0.357 176.107 176.600 -0.227 0.000 1.010 281 K CA -0.316 55.743 56.287 -0.380 0.000 0.929 281 K CB 0.612 32.796 32.500 -0.527 0.000 0.998 281 K HN 0.672 nan 8.250 nan 0.000 0.479 282 Q N -0.280 119.381 119.800 -0.232 0.000 2.320 282 Q HA 0.285 4.627 4.340 0.003 0.000 0.272 282 Q C -0.973 174.936 176.000 -0.151 0.000 1.023 282 Q CA -0.733 54.973 55.803 -0.162 0.000 0.855 282 Q CB 1.879 30.505 28.738 -0.187 0.000 1.367 282 Q HN 0.460 nan 8.270 nan 0.000 0.406 283 S N 0.596 116.247 115.700 -0.082 0.000 2.511 283 S HA 0.492 4.965 4.470 0.003 0.000 0.214 283 S C 0.264 174.824 174.600 -0.067 0.000 0.997 283 S CA 0.372 58.526 58.200 -0.076 0.000 0.908 283 S CB 0.790 63.981 63.200 -0.015 0.000 0.803 283 S HN 0.767 nan 8.310 nan 0.000 0.504 284 A N 0.825 123.621 122.820 -0.040 0.000 2.515 284 A HA 0.694 5.016 4.320 0.003 0.000 0.296 284 A C -0.046 177.455 177.584 -0.138 0.000 1.094 284 A CA -0.473 51.529 52.037 -0.058 0.000 0.718 284 A CB 0.873 19.878 19.000 0.009 0.000 1.307 284 A HN -0.081 nan 8.150 nan 0.000 0.408 285 E N 0.557 120.582 120.200 -0.291 0.000 2.533 285 E HA -0.040 4.312 4.350 0.003 0.000 0.201 285 E C 0.892 176.921 176.600 -0.952 0.000 1.097 285 E CA 0.660 56.714 56.400 -0.577 0.000 0.887 285 E CB -0.494 28.800 29.700 -0.676 0.000 0.855 285 E HN 0.662 nan 8.360 nan 0.000 0.540 286 F N -1.851 117.681 119.950 -0.698 0.000 2.743 286 F HA 0.159 4.688 4.527 0.003 0.000 0.297 286 F C 1.477 177.123 175.800 -0.257 0.000 1.131 286 F CA 0.216 57.898 58.000 -0.530 0.000 1.426 286 F CB -0.169 38.705 39.000 -0.210 0.000 1.116 286 F HN -0.064 nan 8.300 nan 0.000 0.583 287 L N 0.586 121.159 121.223 -1.083 0.000 2.068 287 L HA -0.102 4.240 4.340 0.003 0.000 0.204 287 L C 1.877 178.514 176.870 -0.389 0.000 1.076 287 L CA 0.919 55.237 54.840 -0.870 0.000 0.753 287 L CB -0.633 41.010 42.059 -0.694 0.000 0.910 287 L HN 0.125 nan 8.230 nan 0.000 0.439 288 N N -0.770 117.725 118.700 -0.342 0.000 2.519 288 N HA -0.191 4.551 4.740 0.003 0.000 0.186 288 N C 1.374 176.930 175.510 0.076 0.000 1.062 288 N CA 0.918 53.883 53.050 -0.140 0.000 0.910 288 N CB -0.048 38.357 38.487 -0.136 0.000 0.958 288 N HN 0.400 nan 8.380 nan 0.000 0.445 289 W N 1.044 122.301 121.300 -0.071 0.000 2.633 289 W HA 0.285 4.946 4.660 0.001 0.000 0.295 289 W C 2.136 178.641 176.519 -0.023 0.000 1.133 289 W CA -0.370 56.963 57.345 -0.020 0.000 1.490 289 W CB -1.139 28.337 29.460 0.027 0.000 1.127 289 W HN -0.070 nan 8.180 nan 0.000 0.538 290 I N 0.660 121.344 120.570 0.191 0.000 2.091 290 I HA -0.244 3.928 4.170 0.003 0.000 0.239 290 I C 0.657 176.802 176.117 0.047 0.000 1.061 290 I CA 1.721 63.085 61.300 0.107 0.000 1.317 290 I CB -0.650 37.380 38.000 0.049 0.000 1.031 290 I HN -0.257 nan 8.210 nan 0.000 0.401 291 K N 0.785 121.176 120.400 -0.014 0.000 2.705 291 K HA 0.246 4.568 4.320 0.003 0.000 0.238 291 K C -2.172 174.405 176.600 -0.038 0.000 0.996 291 K CA -1.274 55.004 56.287 -0.016 0.000 1.007 291 K CB 2.039 34.525 32.500 -0.023 0.000 1.206 291 K HN -0.071 nan 8.250 nan 0.000 0.488 292 P HA -0.156 nan 4.420 nan 0.000 0.242 292 P C 0.720 177.981 177.300 -0.064 0.000 1.197 292 P CA 0.845 63.933 63.100 -0.020 0.000 0.765 292 P CB 0.399 32.112 31.700 0.021 0.000 0.936 293 Q N -0.667 119.092 119.800 -0.069 0.000 2.360 293 Q HA 0.113 4.455 4.340 0.003 0.000 0.202 293 Q C 0.672 176.569 176.000 -0.173 0.000 0.915 293 Q CA -0.020 55.716 55.803 -0.112 0.000 0.943 293 Q CB -0.294 28.413 28.738 -0.053 0.000 1.064 293 Q HN 0.287 nan 8.270 nan 0.000 0.511 294 I N 2.665 123.162 120.570 -0.122 0.000 2.474 294 I HA 0.082 4.254 4.170 0.003 0.000 0.287 294 I C -0.237 175.811 176.117 -0.114 0.000 1.048 294 I CA -0.614 60.638 61.300 -0.081 0.000 1.383 294 I CB 0.585 38.557 38.000 -0.046 0.000 1.412 294 I HN 0.083 nan 8.210 nan 0.000 0.531 295 H N 3.077 122.206 119.070 0.099 0.000 2.620 295 H HA 0.327 4.886 4.556 0.005 0.000 0.313 295 H C 0.012 175.423 175.328 0.139 0.000 1.075 295 H CA -0.262 55.895 56.048 0.182 0.000 1.397 295 H CB 0.745 30.679 29.762 0.286 0.000 1.446 295 H HN 0.546 nan 8.280 nan 0.000 0.493 296 T N 0.450 115.126 114.554 0.203 0.000 2.876 296 T HA 0.660 5.012 4.350 0.003 0.000 0.289 296 T C -0.615 174.000 174.700 -0.141 0.000 1.014 296 T CA -0.908 61.194 62.100 0.004 0.000 0.986 296 T CB 1.311 70.140 68.868 -0.066 0.000 1.021 296 T HN 0.280 nan 8.240 nan 0.000 0.458 297 V N 2.438 122.184 119.914 -0.280 0.000 2.604 297 V HA 0.486 4.608 4.120 0.003 0.000 0.305 297 V C -0.407 175.532 176.094 -0.259 0.000 1.043 297 V CA -1.083 60.980 62.300 -0.394 0.000 0.888 297 V CB 1.917 33.425 31.823 -0.524 0.000 0.995 297 V HN 0.979 nan 8.190 nan 0.000 0.429 298 N N 2.520 121.117 118.700 -0.171 0.000 2.426 298 N HA 0.370 5.112 4.740 0.003 0.000 0.275 298 N C -0.633 174.788 175.510 -0.148 0.000 1.019 298 N CA -0.408 52.555 53.050 -0.144 0.000 0.941 298 N CB 1.418 39.858 38.487 -0.077 0.000 1.123 298 N HN 0.762 nan 8.380 nan 0.000 0.486 299 E N 1.312 121.337 120.200 -0.291 0.000 2.156 299 E HA 0.082 4.434 4.350 0.003 0.000 0.279 299 E C -1.305 175.193 176.600 -0.169 0.000 0.965 299 E CA -0.685 55.476 56.400 -0.399 0.000 0.789 299 E CB 0.761 29.984 29.700 -0.795 0.000 1.098 299 E HN 0.383 nan 8.360 nan 0.000 0.397 300 D N 4.955 125.324 120.400 -0.050 0.000 2.441 300 D HA 0.146 4.788 4.640 0.003 0.000 0.221 300 D C 0.487 176.766 176.300 -0.035 0.000 1.156 300 D CA -0.138 53.848 54.000 -0.023 0.000 0.896 300 D CB 0.589 41.409 40.800 0.034 0.000 1.028 300 D HN 0.514 nan 8.370 nan 0.000 0.509 301 I N 3.030 123.536 120.570 -0.107 0.000 3.030 301 I HA -0.039 4.133 4.170 0.003 0.000 0.270 301 I C 2.279 178.276 176.117 -0.199 0.000 1.211 301 I CA 0.461 61.644 61.300 -0.194 0.000 1.479 301 I CB 0.241 38.044 38.000 -0.329 0.000 1.105 301 I HN 0.236 nan 8.210 nan 0.000 0.447 302 K N 0.275 120.601 120.400 -0.122 0.000 2.097 302 K HA -0.152 4.170 4.320 0.003 0.000 0.205 302 K C 2.064 178.624 176.600 -0.066 0.000 1.050 302 K CA 1.257 57.509 56.287 -0.058 0.000 0.938 302 K CB -0.166 32.333 32.500 -0.001 0.000 0.718 302 K HN 0.168 nan 8.250 nan 0.000 0.442 303 L N 0.600 121.784 121.223 -0.065 0.000 2.093 303 L HA -0.067 4.275 4.340 0.003 0.000 0.208 303 L C 2.091 178.842 176.870 -0.198 0.000 1.085 303 L CA 1.606 56.395 54.840 -0.085 0.000 0.755 303 L CB -0.400 41.643 42.059 -0.026 0.000 0.904 303 L HN 0.062 nan 8.230 nan 0.000 0.435 304 A N 0.002 122.719 122.820 -0.171 0.000 1.877 304 A HA -0.070 4.253 4.320 0.003 0.000 0.216 304 A C 2.380 179.786 177.584 -0.296 0.000 1.186 304 A CA 1.577 53.460 52.037 -0.258 0.000 0.620 304 A CB -1.739 17.191 19.000 -0.116 0.000 0.822 304 A HN 0.529 nan 8.150 nan 0.000 0.443 305 G N -0.458 108.192 108.800 -0.250 0.000 2.513 305 G HA2 -0.296 3.666 3.960 0.003 0.000 0.219 305 G HA3 -0.296 3.666 3.960 0.003 0.000 0.219 305 G C 1.779 176.581 174.900 -0.162 0.000 1.160 305 G CA 1.082 46.063 45.100 -0.199 0.000 0.767 305 G HN 0.577 nan 8.290 nan 0.000 0.571 306 R N -0.028 120.381 120.500 -0.152 0.000 2.073 306 R HA -0.035 4.307 4.340 0.003 0.000 0.234 306 R C 2.536 178.748 176.300 -0.147 0.000 1.134 306 R CA 1.245 57.267 56.100 -0.131 0.000 0.952 306 R CB -0.247 29.990 30.300 -0.105 0.000 0.850 306 R HN 0.287 nan 8.270 nan 0.000 0.433 307 E N 0.955 121.027 120.200 -0.215 0.000 2.072 307 E HA -0.132 4.220 4.350 0.003 0.000 0.191 307 E C 2.190 178.706 176.600 -0.140 0.000 0.985 307 E CA 0.953 57.219 56.400 -0.222 0.000 0.801 307 E CB -0.186 29.238 29.700 -0.460 0.000 0.750 307 E HN 0.322 nan 8.360 nan 0.000 0.452 308 L N 0.503 121.649 121.223 -0.129 0.000 2.046 308 L HA -0.141 4.201 4.340 0.003 0.000 0.208 308 L C 2.544 179.378 176.870 -0.060 0.000 1.077 308 L CA 1.288 56.102 54.840 -0.044 0.000 0.747 308 L CB -0.544 41.493 42.059 -0.037 0.000 0.896 308 L HN 0.045 nan 8.230 nan 0.000 0.432 309 A N 0.025 122.790 122.820 -0.091 0.000 1.898 309 A HA -0.183 4.139 4.320 0.003 0.000 0.216 309 A C 2.347 179.874 177.584 -0.095 0.000 1.181 309 A CA 1.475 53.452 52.037 -0.099 0.000 0.620 309 A CB -0.316 18.620 19.000 -0.107 0.000 0.819 309 A HN 0.298 nan 8.150 nan 0.000 0.442 310 K N -0.255 120.094 120.400 -0.086 0.000 2.032 310 K HA -0.112 4.211 4.320 0.003 0.000 0.209 310 K C 2.280 178.841 176.600 -0.066 0.000 1.048 310 K CA 1.272 57.516 56.287 -0.072 0.000 0.927 310 K CB -0.351 32.108 32.500 -0.069 0.000 0.712 310 K HN 0.435 nan 8.250 nan 0.000 0.441 311 A N 1.264 124.047 122.820 -0.063 0.000 1.969 311 A HA -0.122 4.200 4.320 0.003 0.000 0.218 311 A C 2.047 179.593 177.584 -0.063 0.000 1.169 311 A CA 0.987 52.989 52.037 -0.058 0.000 0.635 311 A CB -0.330 18.643 19.000 -0.045 0.000 0.810 311 A HN 0.217 nan 8.150 nan 0.000 0.445 312 L N -1.102 120.081 121.223 -0.068 0.000 2.109 312 L HA 0.029 4.371 4.340 0.003 0.000 0.207 312 L C 1.999 178.811 176.870 -0.097 0.000 1.086 312 L CA 1.344 56.137 54.840 -0.078 0.000 0.760 312 L CB -0.538 41.475 42.059 -0.077 0.000 0.910 312 L HN 0.226 nan 8.230 nan 0.000 0.437 313 L N -0.061 121.098 121.223 -0.108 0.000 2.056 313 L HA -0.049 4.293 4.340 0.003 0.000 0.207 313 L C 2.674 179.519 176.870 -0.042 0.000 1.078 313 L CA 1.937 56.722 54.840 -0.091 0.000 0.749 313 L CB -1.582 40.432 42.059 -0.074 0.000 0.901 313 L HN 0.334 nan 8.230 nan 0.000 0.433 314 A N -1.017 121.776 122.820 -0.045 0.000 1.933 314 A HA -0.228 4.094 4.320 0.003 0.000 0.218 314 A C 2.467 180.029 177.584 -0.038 0.000 1.175 314 A CA 1.609 53.625 52.037 -0.035 0.000 0.628 314 A CB -0.432 18.543 19.000 -0.042 0.000 0.814 314 A HN 0.296 nan 8.150 nan 0.000 0.444 315 R N -0.133 120.335 120.500 -0.053 0.000 2.092 315 R HA 0.048 4.390 4.340 0.003 0.000 0.231 315 R C 1.723 178.001 176.300 -0.037 0.000 1.119 315 R CA 1.409 57.474 56.100 -0.058 0.000 0.970 315 R CB -0.644 29.602 30.300 -0.089 0.000 0.864 315 R HN 0.552 nan 8.270 nan 0.000 0.440 316 I N 0.381 120.934 120.570 -0.028 0.000 2.361 316 I HA -0.248 3.924 4.170 0.003 0.000 0.251 316 I C 0.904 177.029 176.117 0.014 0.000 1.133 316 I CA 1.511 62.811 61.300 -0.000 0.000 1.413 316 I CB -0.202 37.805 38.000 0.011 0.000 1.073 316 I HN 0.283 nan 8.210 nan 0.000 0.424 317 N N 0.171 118.875 118.700 0.008 0.000 2.461 317 N HA 0.087 4.829 4.740 0.003 0.000 0.188 317 N C 1.175 176.684 175.510 -0.002 0.000 1.134 317 N CA 0.613 53.668 53.050 0.009 0.000 0.878 317 N CB 0.535 39.028 38.487 0.009 0.000 0.972 317 N HN 0.439 nan 8.380 nan 0.000 0.456 318 G N 0.749 109.543 108.800 -0.009 0.000 2.194 318 G HA2 -0.269 3.693 3.960 0.003 0.000 0.236 318 G HA3 -0.269 3.693 3.960 0.003 0.000 0.236 318 G C -0.123 174.766 174.900 -0.019 0.000 0.987 318 G CA -0.402 44.691 45.100 -0.012 0.000 0.635 318 G HN 0.362 nan 8.290 nan 0.000 0.520 319 E N 0.686 120.872 120.200 -0.024 0.000 2.459 319 E HA 0.398 4.750 4.350 0.003 0.000 0.264 319 E C 0.900 177.478 176.600 -0.038 0.000 1.055 319 E CA 0.269 56.651 56.400 -0.030 0.000 0.957 319 E CB 0.528 30.208 29.700 -0.034 0.000 0.952 319 E HN 0.770 nan 8.360 nan 0.000 0.448 320 A N 1.632 124.430 122.820 -0.037 0.000 2.401 320 A HA 0.364 4.686 4.320 0.003 0.000 0.259 320 A C 1.070 178.621 177.584 -0.055 0.000 1.103 320 A CA 0.337 52.350 52.037 -0.039 0.000 0.789 320 A CB 0.830 19.811 19.000 -0.031 0.000 1.035 320 A HN 0.750 nan 8.150 nan 0.000 0.491 321 A N 1.800 124.585 122.820 -0.059 0.000 1.972 321 A HA -0.097 4.225 4.320 0.003 0.000 0.219 321 A C 1.605 179.134 177.584 -0.092 0.000 1.169 321 A CA 1.965 53.956 52.037 -0.078 0.000 0.635 321 A CB -0.478 18.484 19.000 -0.063 0.000 0.810 321 A HN 0.868 nan 8.150 nan 0.000 0.446 322 E N -0.411 119.747 120.200 -0.070 0.000 2.333 322 E HA -0.095 4.257 4.350 0.003 0.000 0.198 322 E C 1.802 178.349 176.600 -0.088 0.000 1.007 322 E CA 1.459 57.816 56.400 -0.073 0.000 0.845 322 E CB -0.272 29.403 29.700 -0.042 0.000 0.766 322 E HN 0.820 nan 8.360 nan 0.000 0.507 323 T N -2.541 111.963 114.554 -0.084 0.000 3.069 323 T HA 0.184 4.536 4.350 0.003 0.000 0.252 323 T C 0.802 175.440 174.700 -0.103 0.000 1.053 323 T CA -0.130 61.922 62.100 -0.080 0.000 0.964 323 T CB 0.064 68.898 68.868 -0.056 0.000 1.005 323 T HN 0.009 nan 8.240 nan 0.000 0.532 324 L N 1.142 122.283 121.223 -0.138 0.000 3.141 324 L HA 0.457 4.799 4.340 0.003 0.000 0.263 324 L C -0.322 176.392 176.870 -0.260 0.000 1.312 324 L CA -0.428 54.323 54.840 -0.149 0.000 1.012 324 L CB 0.073 42.065 42.059 -0.113 0.000 1.408 324 L HN 0.152 nan 8.230 nan 0.000 0.559 325 Q N 0.924 120.504 119.800 -0.366 0.000 2.330 325 Q HA 0.627 4.969 4.340 0.003 0.000 0.269 325 Q C -0.453 175.297 176.000 -0.417 0.000 1.022 325 Q CA -0.402 54.947 55.803 -0.758 0.000 0.796 325 Q CB 2.806 30.934 28.738 -1.016 0.000 1.271 325 Q HN 0.319 nan 8.270 nan 0.000 0.450 326 S N 2.243 117.785 115.700 -0.263 0.000 2.564 326 S HA 0.794 5.266 4.470 0.003 0.000 0.274 326 S C -0.908 173.802 174.600 0.183 0.000 1.124 326 S CA -0.720 57.511 58.200 0.053 0.000 0.869 326 S CB 1.338 64.632 63.200 0.158 0.000 1.105 326 S HN 0.552 nan 8.310 nan 0.000 0.472 327 I N 1.728 122.374 120.570 0.127 0.000 2.534 327 I HA 0.376 4.548 4.170 0.003 0.000 0.288 327 I C -0.543 175.596 176.117 0.036 0.000 1.077 327 I CA -0.507 60.815 61.300 0.037 0.000 1.051 327 I CB 2.455 40.475 38.000 0.034 0.000 1.234 327 I HN 0.626 nan 8.210 nan 0.000 0.425 328 S N 3.185 118.896 115.700 0.019 0.000 2.525 328 S HA 0.695 5.167 4.470 0.003 0.000 0.290 328 S C 0.230 174.803 174.600 -0.044 0.000 1.152 328 S CA -0.564 57.701 58.200 0.109 0.000 1.072 328 S CB 1.856 65.239 63.200 0.304 0.000 1.027 328 S HN 0.781 nan 8.310 nan 0.000 0.500 329 G N 2.084 110.866 108.800 -0.031 0.000 2.521 329 G HA2 0.638 4.600 3.960 0.003 0.000 0.323 329 G HA3 0.638 4.600 3.960 0.003 0.000 0.323 329 G C -2.942 171.936 174.900 -0.037 0.000 1.211 329 G CA -1.716 43.292 45.100 -0.154 0.000 0.979 329 G HN 0.439 nan 8.290 nan 0.000 0.490 330 P HA 0.272 nan 4.420 nan 0.000 0.271 330 P C -0.729 176.651 177.300 0.133 0.000 1.216 330 P CA -0.197 62.987 63.100 0.139 0.000 0.776 330 P CB 1.548 33.326 31.700 0.130 0.000 0.881 331 V N 3.887 123.857 119.914 0.093 0.000 2.376 331 V HA 0.195 4.317 4.120 0.003 0.000 0.287 331 V C -0.232 175.894 176.094 0.053 0.000 1.015 331 V CA -0.613 61.756 62.300 0.116 0.000 0.834 331 V CB 0.603 32.493 31.823 0.112 0.000 1.001 331 V HN 0.528 nan 8.190 nan 0.000 0.428 332 W N 2.865 124.233 121.300 0.114 0.000 2.210 332 W HA 0.349 5.010 4.660 0.002 0.000 0.330 332 W C 1.217 177.780 176.519 0.074 0.000 1.334 332 W CA 0.544 57.952 57.345 0.104 0.000 1.227 332 W CB 0.547 30.066 29.460 0.098 0.000 1.178 332 W HN 0.513 nan 8.180 nan 0.000 0.560 333 S N 0.000 115.859 115.700 0.264 0.000 2.498 333 S HA 0.000 4.472 4.470 0.003 0.000 0.327 333 S CA 0.000 58.292 58.200 0.153 0.000 1.107 333 S CB 0.000 63.252 63.200 0.087 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517