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 1izl_1_C DATA FIRST_RESID 48 DATA SEQUENCE KLLGAHVAHA GLIVFWAGAM TLFELAHFIP EKPMYEQGLI LIPHIATLGW DATA SEQUENCE GVGPGGEVVD TFPFFVVGVV HLISSAVLGF GGVYHAIRGP ETLEEYXXXX DATA SEQUENCE XXXWKDKNKM TTILGFHLIV LGIGALLLVA KAMFFGGLYD TWAPGGGDVR DATA SEQUENCE VIXXXXXXXX XXXXXXXKSP FGGEGWIVSV NNLEDVVGGH IWIGLICIAG DATA SEQUENCE GIWHIXXXXX XXARRAFIWS GEAYLSYSLG ALSMMGFIAT CFVWFNNTVY DATA SEQUENCE PXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXV GGVATEINSV NFVSPRSWLA TSHFVLAFFF LVGHLWHAGR DATA SEQUENCE ARAAAAGFEX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXX??????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? 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 48 K HA 0.000 nan 4.320 nan 0.000 0.191 48 K C 0.000 176.601 176.600 0.002 0.000 0.988 48 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 48 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 49 L N -0.674 120.552 121.223 0.005 0.000 2.202 49 L HA 0.631 4.971 4.340 -0.000 0.000 0.205 49 L C 3.036 179.911 176.870 0.008 0.000 1.083 49 L CA 2.037 56.879 54.840 0.003 0.000 0.790 49 L CB -1.087 40.975 42.059 0.004 0.000 0.942 49 L HN 1.068 nan 8.230 nan 0.000 0.452 50 L N -0.755 120.480 121.223 0.019 0.000 2.209 50 L HA 0.425 4.765 4.340 -0.000 0.000 0.207 50 L C 2.707 179.600 176.870 0.037 0.000 1.094 50 L CA 1.933 56.792 54.840 0.031 0.000 0.790 50 L CB -1.868 40.216 42.059 0.041 0.000 0.932 50 L HN 0.527 nan 8.230 nan 0.000 0.447 51 G N -1.199 107.620 108.800 0.032 0.000 2.511 51 G HA2 0.134 4.094 3.960 -0.000 0.000 0.217 51 G HA3 0.134 4.094 3.960 -0.000 0.000 0.217 51 G C 1.748 176.671 174.900 0.039 0.000 1.133 51 G CA 1.088 46.211 45.100 0.038 0.000 0.792 51 G HN 0.876 nan 8.290 nan 0.000 0.539 52 A N -0.251 122.585 122.820 0.026 0.000 2.119 52 A HA 0.243 4.563 4.320 -0.000 0.000 0.216 52 A C 2.101 179.709 177.584 0.039 0.000 1.152 52 A CA 1.878 53.930 52.037 0.024 0.000 0.708 52 A CB -0.680 18.318 19.000 -0.004 0.000 0.805 52 A HN 0.655 nan 8.150 nan 0.000 0.460 53 H N -2.171 116.923 119.070 0.041 0.000 2.520 53 H HA 0.465 5.021 4.556 -0.000 0.000 0.279 53 H C 2.078 177.468 175.328 0.103 0.000 0.990 53 H CA 1.450 57.535 56.048 0.061 0.000 1.288 53 H CB -0.601 29.176 29.762 0.026 0.000 1.446 53 H HN 0.487 nan 8.280 nan 0.000 0.538 54 V N 0.642 120.605 119.914 0.082 0.000 2.379 54 V HA 0.326 4.446 4.120 -0.000 0.000 0.243 54 V C 2.712 178.851 176.094 0.075 0.000 1.035 54 V CA 2.040 64.385 62.300 0.075 0.000 1.035 54 V CB -1.304 30.557 31.823 0.064 0.000 0.673 54 V HN 0.780 nan 8.190 nan 0.000 0.457 55 A N -1.596 121.272 122.820 0.080 0.000 2.209 55 A HA -0.130 4.190 4.320 -0.000 0.000 0.212 55 A C 2.075 179.715 177.584 0.093 0.000 1.158 55 A CA 1.329 53.409 52.037 0.072 0.000 0.742 55 A CB -0.773 18.266 19.000 0.065 0.000 0.790 55 A HN 0.859 nan 8.150 nan 0.000 0.472 56 H N -1.163 117.916 119.070 0.015 0.000 2.516 56 H HA 0.270 4.826 4.556 -0.000 0.000 0.284 56 H C 2.026 177.361 175.328 0.012 0.000 0.999 56 H CA 0.954 57.009 56.048 0.012 0.000 1.303 56 H CB 0.215 29.982 29.762 0.010 0.000 1.452 56 H HN 0.413 nan 8.280 nan 0.000 0.530 57 A N 0.198 123.026 122.820 0.013 0.000 2.016 57 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 57 A C 2.456 180.011 177.584 -0.048 0.000 1.162 57 A CA 1.067 53.086 52.037 -0.031 0.000 0.662 57 A CB -0.672 18.353 19.000 0.042 0.000 0.812 57 A HN 0.489 nan 8.150 nan 0.000 0.450 58 G N -1.181 107.604 108.800 -0.025 0.000 2.683 58 G HA2 0.269 4.229 3.960 -0.000 0.000 0.213 58 G HA3 0.269 4.229 3.960 -0.000 0.000 0.213 58 G C 1.185 176.062 174.900 -0.038 0.000 1.142 58 G CA 0.994 46.083 45.100 -0.020 0.000 0.793 58 G HN 0.907 nan 8.290 nan 0.000 0.534 59 L N -0.287 120.897 121.223 -0.066 0.000 2.554 59 L HA 0.674 5.014 4.340 -0.000 0.000 0.225 59 L C 2.708 179.510 176.870 -0.113 0.000 1.104 59 L CA 1.298 56.096 54.840 -0.070 0.000 0.866 59 L CB -1.058 40.973 42.059 -0.048 0.000 1.047 59 L HN 0.366 nan 8.230 nan 0.000 0.468 60 I N -1.950 118.514 120.570 -0.177 0.000 3.462 60 I HA 0.561 4.731 4.170 -0.000 0.000 0.290 60 I C 2.372 178.427 176.117 -0.103 0.000 1.236 60 I CA 1.583 62.773 61.300 -0.183 0.000 1.418 60 I CB -0.430 37.377 38.000 -0.321 0.000 1.102 60 I HN 0.384 nan 8.210 nan 0.000 0.441 61 V N -0.952 118.913 119.914 -0.081 0.000 2.725 61 V HA 0.194 4.314 4.120 -0.000 0.000 0.247 61 V C 2.629 178.701 176.094 -0.037 0.000 1.058 61 V CA 2.250 64.522 62.300 -0.047 0.000 1.080 61 V CB -1.104 30.699 31.823 -0.033 0.000 0.713 61 V HN 0.848 nan 8.190 nan 0.000 0.465 62 F N -1.716 118.211 119.950 -0.038 0.000 2.710 62 F HA 0.256 4.783 4.527 -0.000 0.000 0.298 62 F C 2.197 177.979 175.800 -0.030 0.000 1.137 62 F CA 1.523 59.506 58.000 -0.028 0.000 1.444 62 F CB -1.250 37.736 39.000 -0.023 0.000 1.111 62 F HN 0.641 nan 8.300 nan 0.000 0.580 63 W N -0.752 120.524 121.300 -0.039 0.000 2.762 63 W HA 0.518 5.178 4.660 -0.000 0.000 0.265 63 W C 2.275 178.773 176.519 -0.036 0.000 1.263 63 W CA 0.935 58.258 57.345 -0.037 0.000 1.411 63 W CB -0.763 28.671 29.460 -0.043 0.000 1.065 63 W HN 0.528 nan 8.180 nan 0.000 0.609 64 A N 0.437 123.235 122.820 -0.037 0.000 2.044 64 A HA 0.354 4.674 4.320 -0.000 0.000 0.213 64 A C 2.343 179.911 177.584 -0.026 0.000 1.169 64 A CA 1.769 53.787 52.037 -0.031 0.000 0.724 64 A CB -1.035 17.946 19.000 -0.030 0.000 0.840 64 A HN 0.728 nan 8.150 nan 0.000 0.463 65 G N -0.452 108.334 108.800 -0.025 0.000 2.411 65 G HA2 0.171 4.131 3.960 -0.000 0.000 0.213 65 G HA3 0.171 4.131 3.960 -0.000 0.000 0.213 65 G C 1.626 176.514 174.900 -0.020 0.000 1.166 65 G CA 0.988 46.077 45.100 -0.020 0.000 0.802 65 G HN 0.655 nan 8.290 nan 0.000 0.533 66 A N 0.147 122.954 122.820 -0.022 0.000 2.014 66 A HA 0.312 4.632 4.320 -0.000 0.000 0.218 66 A C 2.645 180.214 177.584 -0.025 0.000 1.163 66 A CA 2.348 54.373 52.037 -0.021 0.000 0.652 66 A CB -0.484 18.503 19.000 -0.021 0.000 0.808 66 A HN 0.671 nan 8.150 nan 0.000 0.449 67 M N -1.306 118.277 119.600 -0.029 0.000 2.492 67 M HA 0.245 4.725 4.480 -0.000 0.000 0.262 67 M C 2.239 178.518 176.300 -0.035 0.000 1.090 67 M CA 2.360 57.639 55.300 -0.035 0.000 1.110 67 M CB -2.182 30.394 32.600 -0.040 0.000 1.407 67 M HN 0.674 nan 8.290 nan 0.000 0.470 68 T N -0.980 113.558 114.554 -0.028 0.000 3.031 68 T HA 0.467 4.817 4.350 -0.000 0.000 0.254 68 T C 2.076 176.764 174.700 -0.020 0.000 1.060 68 T CA 2.064 64.150 62.100 -0.024 0.000 1.135 68 T CB -0.678 68.179 68.868 -0.018 0.000 0.896 68 T HN 1.074 nan 8.240 nan 0.000 0.472 69 L N -0.147 121.065 121.223 -0.019 0.000 2.240 69 L HA 0.561 4.901 4.340 -0.000 0.000 0.211 69 L C 2.809 179.669 176.870 -0.018 0.000 1.106 69 L CA 1.943 56.774 54.840 -0.016 0.000 0.793 69 L CB -2.159 39.892 42.059 -0.014 0.000 0.927 69 L HN 0.684 nan 8.230 nan 0.000 0.446 70 F N -0.078 119.858 119.950 -0.022 0.000 2.664 70 F HA 0.406 4.933 4.527 -0.000 0.000 0.296 70 F C 2.351 178.135 175.800 -0.027 0.000 1.125 70 F CA 1.971 59.957 58.000 -0.024 0.000 1.444 70 F CB -0.856 38.128 39.000 -0.026 0.000 1.114 70 F HN 0.569 nan 8.300 nan 0.000 0.576 71 E N 0.071 120.253 120.200 -0.030 0.000 2.307 71 E HA 0.326 4.676 4.350 -0.000 0.000 0.195 71 E C 2.220 178.804 176.600 -0.026 0.000 0.975 71 E CA 1.044 57.424 56.400 -0.034 0.000 0.878 71 E CB -1.069 28.605 29.700 -0.043 0.000 0.845 71 E HN 1.078 nan 8.360 nan 0.000 0.488 72 L N 0.064 121.275 121.223 -0.020 0.000 2.217 72 L HA 0.617 4.957 4.340 -0.000 0.000 0.211 72 L C 2.849 179.712 176.870 -0.012 0.000 1.107 72 L CA 2.248 57.080 54.840 -0.014 0.000 0.783 72 L CB -1.167 40.886 42.059 -0.010 0.000 0.919 72 L HN 0.653 nan 8.230 nan 0.000 0.442 73 A N -1.802 121.010 122.820 -0.014 0.000 2.147 73 A HA 0.253 4.573 4.320 -0.000 0.000 0.211 73 A C 2.172 179.748 177.584 -0.013 0.000 1.160 73 A CA 1.450 53.480 52.037 -0.012 0.000 0.781 73 A CB -1.009 17.985 19.000 -0.011 0.000 0.842 73 A HN 1.081 nan 8.150 nan 0.000 0.475 74 H N -2.682 116.378 119.070 -0.017 0.000 2.384 74 H HA 0.344 4.900 4.556 -0.000 0.000 0.300 74 H C 1.686 177.004 175.328 -0.018 0.000 1.057 74 H CA 1.675 57.711 56.048 -0.019 0.000 1.370 74 H CB -0.717 29.030 29.762 -0.026 0.000 1.417 74 H HN 0.672 nan 8.280 nan 0.000 0.527 75 F N -0.390 119.549 119.950 -0.018 0.000 2.562 75 F HA 0.589 5.116 4.527 -0.000 0.000 0.202 75 F C 2.948 178.743 175.800 -0.009 0.000 1.177 75 F CA 0.421 58.413 58.000 -0.014 0.000 0.937 75 F CB -0.618 38.372 39.000 -0.017 0.000 1.520 75 F HN 1.367 nan 8.300 nan 0.000 0.667 76 I N -0.839 119.727 120.570 -0.006 0.000 6.679 76 I HA 0.063 4.233 4.170 -0.000 0.000 0.126 76 I C -0.170 175.946 176.117 -0.001 0.000 1.811 76 I CA 1.335 62.634 61.300 -0.002 0.000 2.117 76 I CB -3.006 34.993 38.000 -0.002 0.000 3.492 76 I HN 1.596 nan 8.210 nan 0.000 0.193 77 P HA 0.215 nan 4.420 nan 0.000 0.206 77 P C 1.341 178.642 177.300 0.002 0.000 1.142 77 P CA 4.877 67.977 63.100 -0.000 0.000 0.946 77 P CB 0.170 31.870 31.700 0.001 0.000 0.777 78 E N -4.979 115.224 120.200 0.004 0.000 1.920 78 E HA 0.360 4.710 4.350 -0.000 0.000 0.250 78 E C 1.631 178.236 176.600 0.008 0.000 1.075 78 E CA 1.746 58.149 56.400 0.006 0.000 1.683 78 E CB -0.742 28.961 29.700 0.005 0.000 3.768 78 E HN 0.744 nan 8.360 nan 0.000 0.959 79 K N -0.604 119.802 120.400 0.009 0.000 2.598 79 K HA 0.680 4.999 4.320 -0.000 0.000 0.214 79 K C -0.548 176.059 176.600 0.011 0.000 1.575 79 K CA 1.121 57.415 56.287 0.012 0.000 1.042 79 K CB -0.124 32.383 32.500 0.012 0.000 1.338 79 K HN 0.965 nan 8.250 nan 0.000 0.590 80 P HA 0.708 nan 4.420 nan 0.000 0.252 80 P C 0.252 177.555 177.300 0.004 0.000 1.727 80 P CA 0.652 63.755 63.100 0.005 0.000 1.134 80 P CB -0.763 30.939 31.700 0.004 0.000 1.876 81 M N -0.296 119.308 119.600 0.005 0.000 2.066 81 M HA 0.605 5.085 4.480 -0.000 0.000 0.203 81 M C 1.800 178.101 176.300 0.001 0.000 1.145 81 M CA 0.606 55.909 55.300 0.005 0.000 1.084 81 M CB -1.225 31.382 32.600 0.011 0.000 1.177 81 M HN 1.557 nan 8.290 nan 0.000 0.588 82 Y N -3.644 116.657 120.300 0.002 0.000 4.753 82 Y HA 0.128 4.678 4.550 -0.000 0.000 0.232 82 Y C 0.600 176.508 175.900 0.013 0.000 1.029 82 Y CA 1.760 59.862 58.100 0.003 0.000 1.996 82 Y CB -2.971 35.482 38.460 -0.011 0.000 1.602 82 Y HN 2.533 nan 8.280 nan 0.000 0.621 83 E N -0.350 119.855 120.200 0.008 0.000 2.103 83 E HA 0.738 5.088 4.350 -0.000 0.000 0.254 83 E C 0.494 177.091 176.600 -0.005 0.000 0.940 83 E CA 0.510 56.915 56.400 0.009 0.000 0.771 83 E CB -0.090 29.613 29.700 0.005 0.000 1.153 83 E HN 2.576 nan 8.360 nan 0.000 0.428 84 Q N -0.348 119.446 119.800 -0.009 0.000 2.369 84 Q HA 0.246 4.586 4.340 -0.000 0.000 0.339 84 Q C 0.476 176.454 176.000 -0.038 0.000 1.305 84 Q CA 1.175 56.950 55.803 -0.047 0.000 0.876 84 Q CB -1.973 26.721 28.738 -0.073 0.000 1.016 84 Q HN 2.316 nan 8.270 nan 0.000 0.313 85 G N -1.429 107.354 108.800 -0.028 0.000 4.494 85 G HA2 0.662 4.622 3.960 -0.000 0.000 0.238 85 G HA3 0.662 4.622 3.960 -0.000 0.000 0.238 85 G C 0.842 175.738 174.900 -0.006 0.000 3.102 85 G CA 0.974 46.063 45.100 -0.018 0.000 0.616 85 G HN 2.055 nan 8.290 nan 0.000 0.237 86 L N -0.310 120.905 121.223 -0.014 0.000 2.240 86 L HA 0.522 4.862 4.340 -0.000 0.000 0.211 86 L C 2.906 179.777 176.870 0.001 0.000 1.106 86 L CA 2.603 57.445 54.840 0.004 0.000 0.793 86 L CB -1.187 40.874 42.059 0.004 0.000 0.927 86 L HN 0.921 nan 8.230 nan 0.000 0.446 87 I N -1.865 118.700 120.570 -0.010 0.000 3.081 87 I HA 0.470 4.640 4.170 -0.000 0.000 0.274 87 I C 2.613 178.728 176.117 -0.002 0.000 1.178 87 I CA 1.607 62.903 61.300 -0.007 0.000 1.460 87 I CB -0.783 37.207 38.000 -0.016 0.000 1.137 87 I HN 0.609 nan 8.210 nan 0.000 0.443 88 L N 0.012 121.232 121.223 -0.004 0.000 2.478 88 L HA 0.373 4.713 4.340 -0.000 0.000 0.223 88 L C 2.683 179.559 176.870 0.010 0.000 1.140 88 L CA 1.936 56.776 54.840 0.001 0.000 0.842 88 L CB -1.977 40.081 42.059 -0.002 0.000 0.953 88 L HN 0.847 nan 8.230 nan 0.000 0.452 89 I N -0.904 119.674 120.570 0.013 0.000 2.233 89 I HA -0.010 4.160 4.170 -0.000 0.000 0.243 89 I C 0.968 177.102 176.117 0.027 0.000 1.093 89 I CA 1.845 63.159 61.300 0.023 0.000 1.380 89 I CB -1.998 36.017 38.000 0.024 0.000 1.067 89 I HN 0.470 nan 8.210 nan 0.000 0.413 90 P HA 0.014 nan 4.420 nan 0.000 0.230 90 P C 1.582 178.896 177.300 0.024 0.000 1.158 90 P CA 1.891 65.007 63.100 0.025 0.000 0.769 90 P CB -0.572 31.140 31.700 0.020 0.000 0.807 91 H N -0.466 118.616 119.070 0.020 0.000 2.333 91 H HA 0.007 4.563 4.556 -0.000 0.000 0.302 91 H C 2.055 177.396 175.328 0.022 0.000 1.075 91 H CA 1.696 57.755 56.048 0.018 0.000 1.348 91 H CB -1.473 28.297 29.762 0.013 0.000 1.393 91 H HN 0.155 nan 8.280 nan 0.000 0.509 92 I N 1.190 121.776 120.570 0.026 0.000 2.454 92 I HA 0.395 4.565 4.170 -0.000 0.000 0.254 92 I C 2.637 178.774 176.117 0.033 0.000 1.156 92 I CA 1.613 62.931 61.300 0.030 0.000 1.433 92 I CB -1.693 36.330 38.000 0.037 0.000 1.082 92 I HN 0.895 nan 8.210 nan 0.000 0.432 93 A N -0.320 122.521 122.820 0.036 0.000 2.324 93 A HA 0.500 4.820 4.320 -0.000 0.000 0.240 93 A C 1.501 179.107 177.584 0.037 0.000 1.347 93 A CA 1.524 53.585 52.037 0.039 0.000 1.036 93 A CB -1.399 17.628 19.000 0.046 0.000 0.917 93 A HN 1.370 nan 8.150 nan 0.000 0.519 94 T N -3.342 111.231 114.554 0.031 0.000 3.500 94 T HA 0.504 4.854 4.350 -0.000 0.000 0.285 94 T C 0.266 174.979 174.700 0.023 0.000 0.851 94 T CA 0.930 63.047 62.100 0.029 0.000 0.962 94 T CB -0.266 68.619 68.868 0.028 0.000 1.195 94 T HN 1.619 nan 8.240 nan 0.000 0.576 95 L N 0.633 121.868 121.223 0.020 0.000 2.811 95 L HA 0.778 5.118 4.340 -0.000 0.000 0.251 95 L C -0.033 176.846 176.870 0.016 0.000 0.971 95 L CA 0.079 54.929 54.840 0.017 0.000 0.990 95 L CB 0.872 42.940 42.059 0.014 0.000 1.320 95 L HN 1.400 nan 8.230 nan 0.000 0.473 96 G N 0.065 108.875 108.800 0.016 0.000 4.695 96 G HA2 0.668 4.628 3.960 -0.000 0.000 0.229 96 G HA3 0.668 4.628 3.960 -0.000 0.000 0.229 96 G C 0.249 175.159 174.900 0.018 0.000 2.630 96 G CA 1.608 46.718 45.100 0.017 0.000 0.626 96 G HN 2.760 nan 8.290 nan 0.000 0.234 97 W N -0.876 120.432 121.300 0.014 0.000 2.871 97 W HA 0.324 4.984 4.660 -0.000 0.000 0.245 97 W C 0.897 177.424 176.519 0.014 0.000 0.596 97 W CA 0.592 57.945 57.345 0.014 0.000 0.545 97 W CB -1.118 28.351 29.460 0.015 0.000 2.089 97 W HN 2.325 nan 8.180 nan 0.000 0.386 98 G N -1.948 106.861 108.800 0.015 0.000 2.734 98 G HA2 0.806 4.766 3.960 -0.000 0.000 0.293 98 G HA3 0.806 4.766 3.960 -0.000 0.000 0.293 98 G C 0.803 175.713 174.900 0.018 0.000 1.422 98 G CA 1.680 46.787 45.100 0.013 0.000 1.177 98 G HN 3.262 nan 8.290 nan 0.000 0.565 99 V N 1.260 121.189 119.914 0.025 0.000 0.678 99 V HA -0.069 4.051 4.120 -0.000 0.000 0.092 99 V C 1.797 177.926 176.094 0.059 0.000 0.982 99 V CA 2.547 64.873 62.300 0.044 0.000 3.140 99 V CB -1.438 30.400 31.823 0.026 0.000 0.304 99 V HN 2.256 nan 8.190 nan 0.000 0.269 100 G N 1.336 110.163 108.800 0.044 0.000 2.537 100 G HA2 0.689 4.649 3.960 -0.000 0.000 0.297 100 G HA3 0.689 4.649 3.960 -0.000 0.000 0.297 100 G C -2.181 172.737 174.900 0.029 0.000 1.310 100 G CA -0.102 45.021 45.100 0.040 0.000 1.027 100 G HN 1.218 nan 8.290 nan 0.000 0.505 101 P HA 0.138 nan 4.420 nan 0.000 0.271 101 P C 0.874 178.183 177.300 0.015 0.000 1.216 101 P CA 0.137 63.247 63.100 0.018 0.000 0.771 101 P CB 1.408 33.117 31.700 0.015 0.000 0.864 102 G N 2.169 110.976 108.800 0.013 0.000 2.404 102 G HA2 0.161 4.121 3.960 -0.000 0.000 0.215 102 G HA3 0.161 4.121 3.960 -0.000 0.000 0.215 102 G C 0.779 175.684 174.900 0.008 0.000 1.174 102 G CA 1.009 46.115 45.100 0.010 0.000 0.780 102 G HN 0.771 nan 8.290 nan 0.000 0.537 103 G N -2.302 106.503 108.800 0.008 0.000 3.091 103 G HA2 0.468 4.428 3.960 -0.000 0.000 0.137 103 G HA3 0.468 4.428 3.960 -0.000 0.000 0.137 103 G C 0.382 175.285 174.900 0.005 0.000 1.180 103 G CA 1.365 46.468 45.100 0.006 0.000 1.466 103 G HN 0.910 nan 8.290 nan 0.000 0.704 104 E N -2.217 117.985 120.200 0.004 0.000 2.067 104 E HA 0.623 4.973 4.350 -0.000 0.000 0.219 104 E C 2.210 178.811 176.600 0.002 0.000 1.054 104 E CA 1.427 57.829 56.400 0.003 0.000 1.472 104 E CB -0.435 29.266 29.700 0.002 0.000 3.768 104 E HN 1.676 nan 8.360 nan 0.000 1.006 105 V N 1.067 120.982 119.914 0.002 0.000 2.341 105 V HA 0.574 4.694 4.120 -0.000 0.000 0.240 105 V C 2.866 178.961 176.094 0.002 0.000 1.035 105 V CA 2.696 64.996 62.300 0.002 0.000 1.033 105 V CB -0.686 31.138 31.823 0.002 0.000 0.678 105 V HN 0.951 nan 8.190 nan 0.000 0.464 106 V N 0.276 120.191 119.914 0.003 0.000 2.951 106 V HA 0.074 4.194 4.120 -0.000 0.000 0.255 106 V C 2.013 178.109 176.094 0.004 0.000 1.088 106 V CA 2.742 65.044 62.300 0.003 0.000 1.109 106 V CB -1.144 30.681 31.823 0.003 0.000 0.724 106 V HN 0.642 nan 8.190 nan 0.000 0.471 107 D N -0.422 119.980 120.400 0.004 0.000 2.162 107 D HA 0.100 4.740 4.640 -0.000 0.000 0.203 107 D C 1.900 178.203 176.300 0.005 0.000 0.967 107 D CA 1.599 55.602 54.000 0.006 0.000 0.840 107 D CB -0.644 40.160 40.800 0.006 0.000 0.972 107 D HN 0.670 nan 8.370 nan 0.000 0.482 108 T N -2.505 112.051 114.554 0.003 0.000 3.317 108 T HA 0.452 4.802 4.350 -0.000 0.000 0.250 108 T C 1.548 176.249 174.700 0.002 0.000 1.106 108 T CA 1.091 63.192 62.100 0.002 0.000 0.986 108 T CB -1.152 67.717 68.868 0.001 0.000 1.010 108 T HN 0.568 nan 8.240 nan 0.000 0.560 109 F N 1.871 121.823 119.950 0.003 0.000 2.220 109 F HA 0.242 4.769 4.527 -0.000 0.000 0.290 109 F C 0.025 175.827 175.800 0.003 0.000 1.080 109 F CA 0.712 58.713 58.000 0.002 0.000 1.318 109 F CB -1.387 37.614 39.000 0.003 0.000 1.063 109 F HN 0.300 nan 8.300 nan 0.000 0.498 110 P HA 0.133 nan 4.420 nan 0.000 0.249 110 P C 1.151 178.454 177.300 0.005 0.000 1.229 110 P CA 1.774 64.877 63.100 0.005 0.000 0.788 110 P CB -0.461 31.243 31.700 0.007 0.000 1.072 111 F N -1.364 118.588 119.950 0.004 0.000 2.480 111 F HA 0.326 4.852 4.527 -0.000 0.000 0.280 111 F C 2.539 178.340 175.800 0.001 0.000 1.002 111 F CA 0.480 58.482 58.000 0.004 0.000 1.325 111 F CB -0.985 38.018 39.000 0.005 0.000 1.134 111 F HN -0.030 nan 8.300 nan 0.000 0.646 112 F N 0.731 120.681 119.950 0.000 0.000 2.335 112 F HA 0.370 4.897 4.527 -0.000 0.000 0.296 112 F C 2.502 178.300 175.800 -0.002 0.000 1.091 112 F CA 1.550 59.548 58.000 -0.002 0.000 1.399 112 F CB -1.054 37.945 39.000 -0.002 0.000 1.067 112 F HN 0.426 nan 8.300 nan 0.000 0.520 113 V N 0.267 120.180 119.914 -0.001 0.000 2.951 113 V HA 0.228 4.348 4.120 -0.000 0.000 0.255 113 V C 2.443 178.537 176.094 -0.001 0.000 1.088 113 V CA 1.985 64.284 62.300 -0.001 0.000 1.109 113 V CB -0.982 30.841 31.823 -0.000 0.000 0.724 113 V HN 0.668 nan 8.190 nan 0.000 0.471 114 V N 0.100 120.014 119.914 0.000 0.000 2.591 114 V HA 0.130 4.250 4.120 -0.000 0.000 0.249 114 V C 2.440 178.534 176.094 -0.001 0.000 1.053 114 V CA 2.568 64.869 62.300 0.001 0.000 1.068 114 V CB -0.832 30.993 31.823 0.003 0.000 0.689 114 V HN 0.461 nan 8.190 nan 0.000 0.462 115 G N -0.484 108.315 108.800 -0.002 0.000 2.408 115 G HA2 0.111 4.071 3.960 -0.000 0.000 0.215 115 G HA3 0.111 4.071 3.960 -0.000 0.000 0.215 115 G C 1.539 176.436 174.900 -0.005 0.000 1.156 115 G CA 1.560 46.658 45.100 -0.004 0.000 0.793 115 G HN 0.956 nan 8.290 nan 0.000 0.535 116 V N 0.819 120.730 119.914 -0.005 0.000 2.667 116 V HA 0.286 4.406 4.120 -0.000 0.000 0.252 116 V C 2.857 178.948 176.094 -0.005 0.000 1.065 116 V CA 2.462 64.758 62.300 -0.005 0.000 1.083 116 V CB -0.627 31.193 31.823 -0.005 0.000 0.692 116 V HN 0.382 nan 8.190 nan 0.000 0.468 117 V N -0.841 119.071 119.914 -0.003 0.000 3.129 117 V HA 0.054 4.174 4.120 -0.000 0.000 0.259 117 V C 2.256 178.349 176.094 -0.003 0.000 1.116 117 V CA 2.650 64.949 62.300 -0.003 0.000 1.127 117 V CB -1.489 30.334 31.823 -0.001 0.000 0.742 117 V HN 0.855 nan 8.190 nan 0.000 0.474 118 H N -1.457 117.611 119.070 -0.003 0.000 2.465 118 H HA 0.404 4.960 4.556 -0.000 0.000 0.289 118 H C 2.075 177.399 175.328 -0.006 0.000 1.022 118 H CA 1.969 58.015 56.048 -0.003 0.000 1.340 118 H CB -0.009 29.751 29.762 -0.004 0.000 1.437 118 H HN 0.858 nan 8.280 nan 0.000 0.539 119 L N 0.754 121.973 121.223 -0.007 0.000 2.249 119 L HA 0.455 4.795 4.340 -0.000 0.000 0.207 119 L C 2.946 179.812 176.870 -0.008 0.000 1.090 119 L CA 1.735 56.570 54.840 -0.009 0.000 0.802 119 L CB -1.570 40.482 42.059 -0.011 0.000 0.947 119 L HN 0.878 nan 8.230 nan 0.000 0.453 120 I N -1.242 119.324 120.570 -0.006 0.000 3.251 120 I HA 0.451 4.621 4.170 -0.000 0.000 0.277 120 I C 2.507 178.621 176.117 -0.004 0.000 1.268 120 I CA 1.933 63.230 61.300 -0.005 0.000 1.449 120 I CB -1.272 36.726 38.000 -0.005 0.000 1.083 120 I HN 0.675 nan 8.210 nan 0.000 0.464 121 S N -0.423 115.275 115.700 -0.003 0.000 2.502 121 S HA 0.438 4.908 4.470 -0.000 0.000 0.215 121 S C 2.224 176.824 174.600 -0.000 0.000 1.009 121 S CA 1.208 59.407 58.200 -0.002 0.000 0.908 121 S CB -0.257 62.942 63.200 -0.001 0.000 0.801 121 S HN 0.879 nan 8.310 nan 0.000 0.505 122 S N 1.217 116.916 115.700 -0.002 0.000 2.387 122 S HA 0.602 5.072 4.470 -0.000 0.000 0.221 122 S C 2.143 176.742 174.600 -0.001 0.000 1.041 122 S CA 1.099 59.298 58.200 -0.002 0.000 0.959 122 S CB -0.514 62.681 63.200 -0.007 0.000 0.843 122 S HN 0.806 nan 8.310 nan 0.000 0.488 123 A N 0.691 123.509 122.820 -0.004 0.000 2.168 123 A HA 0.494 4.814 4.320 -0.000 0.000 0.215 123 A C 2.208 179.793 177.584 0.002 0.000 1.152 123 A CA 1.386 53.422 52.037 -0.002 0.000 0.716 123 A CB -0.877 18.120 19.000 -0.005 0.000 0.794 123 A HN 0.998 nan 8.150 nan 0.000 0.465 124 V N -1.263 118.652 119.914 0.001 0.000 2.649 124 V HA 0.219 4.339 4.120 -0.000 0.000 0.248 124 V C 2.570 178.666 176.094 0.003 0.000 1.054 124 V CA 2.085 64.385 62.300 0.000 0.000 1.073 124 V CB -0.819 31.002 31.823 -0.002 0.000 0.699 124 V HN 0.594 nan 8.190 nan 0.000 0.463 125 L N -0.551 120.676 121.223 0.006 0.000 2.375 125 L HA 0.518 4.858 4.340 -0.000 0.000 0.215 125 L C 2.424 179.306 176.870 0.020 0.000 1.108 125 L CA 1.890 56.737 54.840 0.011 0.000 0.830 125 L CB -1.403 40.663 42.059 0.013 0.000 0.959 125 L HN 0.499 nan 8.230 nan 0.000 0.457 126 G N -2.059 106.752 108.800 0.018 0.000 2.539 126 G HA2 0.123 4.083 3.960 -0.000 0.000 0.215 126 G HA3 0.123 4.083 3.960 -0.000 0.000 0.215 126 G C 1.535 176.453 174.900 0.030 0.000 1.141 126 G CA 1.472 46.587 45.100 0.025 0.000 0.806 126 G HN 0.785 nan 8.290 nan 0.000 0.533 127 F N 1.139 121.103 119.950 0.023 0.000 2.206 127 F HA 0.331 4.858 4.527 -0.000 0.000 0.298 127 F C 2.578 178.399 175.800 0.036 0.000 1.090 127 F CA 1.352 59.368 58.000 0.026 0.000 1.323 127 F CB -0.762 38.247 39.000 0.015 0.000 1.028 127 F HN 0.276 nan 8.300 nan 0.000 0.492 128 G N -0.911 107.903 108.800 0.024 0.000 2.887 128 G HA2 0.305 4.265 3.960 -0.000 0.000 0.211 128 G HA3 0.305 4.265 3.960 -0.000 0.000 0.211 128 G C 1.699 176.629 174.900 0.049 0.000 1.152 128 G CA 1.022 46.131 45.100 0.015 0.000 0.769 128 G HN 0.804 nan 8.290 nan 0.000 0.541 129 G N 0.433 109.269 108.800 0.059 0.000 2.603 129 G HA2 0.241 4.201 3.960 -0.000 0.000 0.214 129 G HA3 0.241 4.201 3.960 -0.000 0.000 0.214 129 G C 1.446 176.406 174.900 0.100 0.000 1.140 129 G CA 0.914 46.059 45.100 0.075 0.000 0.800 129 G HN 0.547 nan 8.290 nan 0.000 0.533 130 V N 0.059 120.033 119.914 0.099 0.000 3.611 130 V HA 0.247 4.367 4.120 -0.000 0.000 0.281 130 V C 1.711 177.879 176.094 0.123 0.000 1.247 130 V CA 0.632 62.987 62.300 0.091 0.000 1.198 130 V CB -0.843 31.022 31.823 0.069 0.000 0.977 130 V HN 0.362 nan 8.190 nan 0.000 0.445 131 Y N 0.301 120.609 120.300 0.013 0.000 2.517 131 Y HA 0.107 4.657 4.550 -0.000 0.000 0.281 131 Y C 2.432 178.339 175.900 0.011 0.000 1.125 131 Y CA 1.267 59.374 58.100 0.011 0.000 1.283 131 Y CB -0.356 38.109 38.460 0.009 0.000 1.042 131 Y HN 0.613 nan 8.280 nan 0.000 0.547 132 H N -1.572 117.537 119.070 0.066 0.000 2.551 132 H HA 0.592 5.148 4.556 -0.000 0.000 0.266 132 H C 1.751 177.058 175.328 -0.034 0.000 0.977 132 H CA 0.693 56.747 56.048 0.009 0.000 1.163 132 H CB -0.218 29.575 29.762 0.050 0.000 1.381 132 H HN 0.358 nan 8.280 nan 0.000 0.581 133 A N -0.570 122.226 122.820 -0.040 0.000 2.503 133 A HA 0.616 4.936 4.320 -0.000 0.000 0.263 133 A C 1.779 179.322 177.584 -0.070 0.000 1.258 133 A CA 0.942 52.956 52.037 -0.038 0.000 0.936 133 A CB -0.413 18.583 19.000 -0.006 0.000 1.070 133 A HN 1.039 nan 8.150 nan 0.000 0.522 134 I N -2.731 117.754 120.570 -0.141 0.000 4.530 134 I HA 0.689 4.859 4.170 -0.000 0.000 0.318 134 I C 1.169 177.144 176.117 -0.237 0.000 1.257 134 I CA 1.391 62.592 61.300 -0.166 0.000 1.301 134 I CB -0.669 37.236 38.000 -0.158 0.000 1.297 134 I HN 0.651 nan 8.210 nan 0.000 0.451 135 R N -0.444 119.827 120.500 -0.380 0.000 3.145 135 R HA 0.912 5.252 4.340 -0.000 0.000 0.253 135 R C 1.300 177.446 176.300 -0.257 0.000 1.289 135 R CA 0.352 56.238 56.100 -0.356 0.000 1.030 135 R CB -0.351 29.628 30.300 -0.535 0.000 1.387 135 R HN 2.390 nan 8.270 nan 0.000 0.466 136 G N -1.928 106.775 108.800 -0.161 0.000 2.693 136 G HA2 0.367 4.327 3.960 -0.000 0.000 0.226 136 G HA3 0.367 4.327 3.960 -0.000 0.000 0.226 136 G C -0.799 174.081 174.900 -0.034 0.000 1.354 136 G CA 0.581 45.650 45.100 -0.051 0.000 0.873 136 G HN 1.709 nan 8.290 nan 0.000 0.562 137 P HA 0.890 nan 4.420 nan 0.000 0.293 137 P C -0.077 177.218 177.300 -0.009 0.000 1.300 137 P CA 1.312 64.408 63.100 -0.007 0.000 0.792 137 P CB 0.454 32.157 31.700 0.005 0.000 0.925 138 E N 1.649 121.842 120.200 -0.013 0.000 2.292 138 E HA 0.540 4.890 4.350 -0.000 0.000 0.265 138 E C 0.823 177.420 176.600 -0.004 0.000 1.093 138 E CA 0.681 57.074 56.400 -0.011 0.000 0.922 138 E CB -1.463 28.229 29.700 -0.013 0.000 1.001 138 E HN 1.807 nan 8.360 nan 0.000 0.444 139 T N -2.462 112.091 114.554 -0.001 0.000 0.541 139 T HA 0.459 4.809 4.350 -0.000 0.000 0.774 139 T C 0.247 174.951 174.700 0.007 0.000 0.992 139 T CA 0.830 62.933 62.100 0.004 0.000 4.077 139 T CB -2.067 66.803 68.868 0.003 0.000 2.303 139 T HN 2.245 nan 8.240 nan 0.000 0.398 140 L N -0.776 120.453 121.223 0.010 0.000 2.510 140 L HA 1.153 5.493 4.340 -0.000 0.000 0.252 140 L C 0.811 177.688 176.870 0.011 0.000 1.091 140 L CA 0.857 55.704 54.840 0.011 0.000 0.888 140 L CB 0.306 42.374 42.059 0.015 0.000 1.507 140 L HN 2.448 nan 8.230 nan 0.000 0.407 141 E N -1.549 118.656 120.200 0.009 0.000 3.293 141 E HA 0.663 5.013 4.350 -0.000 0.000 0.218 141 E C 1.130 177.734 176.600 0.007 0.000 1.112 141 E CA 2.272 58.676 56.400 0.008 0.000 1.642 141 E CB -0.546 29.157 29.700 0.004 0.000 1.630 141 E HN 2.957 nan 8.360 nan 0.000 0.820 142 E N -2.430 117.774 120.200 0.006 0.000 3.964 142 E HA 0.304 4.654 4.350 -0.000 0.000 0.215 142 E C 0.791 177.391 176.600 0.001 0.000 1.473 142 E CA 2.282 58.684 56.400 0.004 0.000 2.344 142 E CB -2.073 27.631 29.700 0.007 0.000 2.114 142 E HN 2.306 nan 8.360 nan 0.000 0.475 152 K N -0.192 120.211 120.400 0.005 0.000 2.972 152 K HA 0.650 4.970 4.320 -0.000 0.000 0.209 152 K C 0.707 177.312 176.600 0.009 0.000 1.128 152 K CA 1.085 57.376 56.287 0.006 0.000 1.024 152 K CB -0.050 32.452 32.500 0.003 0.000 0.754 152 K HN 2.352 nan 8.250 nan 0.000 0.454 153 D N -0.968 119.440 120.400 0.014 0.000 2.911 153 D HA -0.015 4.625 4.640 -0.000 0.000 0.227 153 D C 0.364 176.676 176.300 0.020 0.000 1.164 153 D CA 1.749 55.763 54.000 0.023 0.000 0.782 153 D CB -2.501 38.315 40.800 0.026 0.000 1.094 153 D HN 1.403 nan 8.370 nan 0.000 0.425 154 K N -1.496 118.906 120.400 0.003 0.000 2.174 154 K HA 0.794 5.114 4.320 -0.000 0.000 0.275 154 K C 1.548 178.125 176.600 -0.039 0.000 1.015 154 K CA 0.926 57.206 56.287 -0.012 0.000 0.933 154 K CB 0.080 32.568 32.500 -0.020 0.000 1.025 154 K HN 1.326 nan 8.250 nan 0.000 0.463 155 N N 0.882 119.547 118.700 -0.057 0.000 2.216 155 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 155 N C 2.263 177.654 175.510 -0.200 0.000 1.017 155 N CA 1.990 54.947 53.050 -0.155 0.000 0.861 155 N CB -0.649 37.749 38.487 -0.148 0.000 0.986 155 N HN 0.901 nan 8.380 nan 0.000 0.428 156 K N -0.698 119.627 120.400 -0.125 0.000 2.097 156 K HA 0.354 4.674 4.320 -0.000 0.000 0.205 156 K C 2.608 179.148 176.600 -0.099 0.000 1.050 156 K CA 2.117 58.337 56.287 -0.112 0.000 0.938 156 K CB -1.291 31.166 32.500 -0.072 0.000 0.718 156 K HN 0.806 nan 8.250 nan 0.000 0.442 157 M N 0.494 120.048 119.600 -0.077 0.000 2.476 157 M HA 0.290 4.770 4.480 -0.000 0.000 0.262 157 M C 2.637 178.900 176.300 -0.062 0.000 1.111 157 M CA 2.123 57.389 55.300 -0.056 0.000 1.127 157 M CB -1.620 30.959 32.600 -0.034 0.000 1.376 157 M HN 0.654 nan 8.290 nan 0.000 0.465 158 T N -0.705 113.796 114.554 -0.088 0.000 2.995 158 T HA 0.221 4.571 4.350 -0.000 0.000 0.269 158 T C 1.971 176.597 174.700 -0.123 0.000 1.091 158 T CA 2.660 64.708 62.100 -0.086 0.000 1.128 158 T CB -1.101 67.712 68.868 -0.091 0.000 0.891 158 T HN 0.698 nan 8.240 nan 0.000 0.492 159 T N 0.767 115.217 114.554 -0.174 0.000 2.812 159 T HA 0.343 4.693 4.350 -0.000 0.000 0.264 159 T C 2.358 177.003 174.700 -0.093 0.000 1.042 159 T CA 2.410 64.403 62.100 -0.178 0.000 1.140 159 T CB -0.735 68.007 68.868 -0.210 0.000 0.870 159 T HN 0.593 nan 8.240 nan 0.000 0.445 160 I N 0.799 121.326 120.570 -0.071 0.000 2.761 160 I HA 0.641 4.811 4.170 -0.000 0.000 0.261 160 I C 1.768 177.874 176.117 -0.019 0.000 1.198 160 I CA 0.879 62.154 61.300 -0.042 0.000 1.482 160 I CB -1.820 36.157 38.000 -0.039 0.000 1.100 160 I HN 0.677 nan 8.210 nan 0.000 0.445 161 L N -0.631 120.584 121.223 -0.014 0.000 2.479 161 L HA 0.800 5.140 4.340 -0.000 0.000 0.249 161 L C 1.787 178.690 176.870 0.055 0.000 1.178 161 L CA -0.198 54.653 54.840 0.019 0.000 0.811 161 L CB -0.567 41.502 42.059 0.016 0.000 1.187 161 L HN 1.953 nan 8.230 nan 0.000 0.480 162 G N -2.422 106.450 108.800 0.121 0.000 2.221 162 G HA2 0.055 4.015 3.960 -0.000 0.000 0.265 162 G HA3 0.055 4.015 3.960 -0.000 0.000 0.265 162 G C 0.198 175.261 174.900 0.272 0.000 1.041 162 G CA 0.456 45.690 45.100 0.223 0.000 0.807 162 G HN 2.544 nan 8.290 nan 0.000 0.502 163 F N 0.789 120.832 119.950 0.155 0.000 2.651 163 F HA 0.439 4.966 4.527 -0.000 0.000 0.367 163 F C 1.105 176.879 175.800 -0.043 0.000 1.225 163 F CA 0.515 58.539 58.000 0.040 0.000 1.310 163 F CB -0.871 38.112 39.000 -0.028 0.000 1.724 163 F HN 0.598 nan 8.300 nan 0.000 0.662 164 H N 1.572 120.650 119.070 0.013 0.000 2.592 164 H HA 0.226 4.782 4.556 -0.000 0.000 0.279 164 H C 2.045 177.382 175.328 0.015 0.000 1.089 164 H CA 1.006 57.063 56.048 0.015 0.000 1.150 164 H CB 0.334 30.108 29.762 0.020 0.000 1.575 164 H HN 0.586 nan 8.280 nan 0.000 0.547 165 L N 0.486 121.770 121.223 0.101 0.000 2.162 165 L HA 0.152 4.491 4.340 -0.000 0.000 0.205 165 L C 2.717 179.606 176.870 0.032 0.000 1.086 165 L CA 1.579 56.459 54.840 0.065 0.000 0.778 165 L CB -1.654 40.439 42.059 0.055 0.000 0.928 165 L HN 0.319 nan 8.230 nan 0.000 0.446 166 I N -1.233 119.343 120.570 0.010 0.000 3.428 166 I HA 0.531 4.701 4.170 -0.000 0.000 0.286 166 I C 2.294 178.401 176.117 -0.016 0.000 1.287 166 I CA 1.633 62.928 61.300 -0.009 0.000 1.396 166 I CB -1.053 36.934 38.000 -0.022 0.000 1.062 166 I HN 0.531 nan 8.210 nan 0.000 0.471 167 V N -0.881 119.024 119.914 -0.014 0.000 3.085 167 V HA 0.375 4.495 4.120 -0.000 0.000 0.245 167 V C 2.455 178.558 176.094 0.014 0.000 1.114 167 V CA 1.775 64.064 62.300 -0.019 0.000 1.108 167 V CB -0.080 31.705 31.823 -0.064 0.000 0.798 167 V HN 0.783 nan 8.190 nan 0.000 0.471 168 L N -0.528 120.716 121.223 0.036 0.000 2.416 168 L HA 0.550 4.890 4.340 -0.000 0.000 0.216 168 L C 2.376 179.256 176.870 0.018 0.000 1.098 168 L CA 1.858 56.720 54.840 0.036 0.000 0.840 168 L CB -1.332 40.760 42.059 0.055 0.000 0.981 168 L HN 0.478 nan 8.230 nan 0.000 0.462 169 G N -0.324 108.486 108.800 0.018 0.000 2.396 169 G HA2 0.159 4.119 3.960 -0.000 0.000 0.214 169 G HA3 0.159 4.119 3.960 -0.000 0.000 0.214 169 G C 1.433 176.339 174.900 0.009 0.000 1.166 169 G CA 1.622 46.731 45.100 0.014 0.000 0.793 169 G HN 0.984 nan 8.290 nan 0.000 0.533 170 I N 1.203 121.776 120.570 0.004 0.000 3.564 170 I HA 0.565 4.735 4.170 -0.000 0.000 0.294 170 I C 2.261 178.380 176.117 0.004 0.000 1.289 170 I CA 1.343 62.644 61.300 0.002 0.000 1.325 170 I CB -0.764 37.233 38.000 -0.005 0.000 1.039 170 I HN 0.251 nan 8.210 nan 0.000 0.474 171 G N -1.188 107.614 108.800 0.004 0.000 2.944 171 G HA2 0.416 4.376 3.960 -0.000 0.000 0.220 171 G HA3 0.416 4.376 3.960 -0.000 0.000 0.220 171 G C 1.426 176.323 174.900 -0.005 0.000 1.100 171 G CA 1.157 46.259 45.100 0.003 0.000 0.780 171 G HN 0.803 nan 8.290 nan 0.000 0.539 172 A N -0.235 122.577 122.820 -0.013 0.000 2.108 172 A HA 0.614 4.934 4.320 -0.000 0.000 0.206 172 A C 2.307 179.875 177.584 -0.026 0.000 1.212 172 A CA 1.124 53.132 52.037 -0.048 0.000 0.843 172 A CB -0.264 18.685 19.000 -0.085 0.000 0.902 172 A HN 0.814 nan 8.150 nan 0.000 0.477 173 L N -1.183 120.050 121.223 0.018 0.000 2.416 173 L HA 0.526 4.866 4.340 -0.000 0.000 0.216 173 L C 2.629 179.531 176.870 0.053 0.000 1.098 173 L CA 1.638 56.517 54.840 0.064 0.000 0.840 173 L CB -1.770 40.328 42.059 0.065 0.000 0.981 173 L HN 0.663 nan 8.230 nan 0.000 0.462 174 L N -1.611 119.630 121.223 0.030 0.000 2.375 174 L HA 0.526 4.866 4.340 -0.000 0.000 0.215 174 L C 2.723 179.608 176.870 0.026 0.000 1.108 174 L CA 1.852 56.708 54.840 0.025 0.000 0.830 174 L CB -1.384 40.683 42.059 0.015 0.000 0.959 174 L HN 0.795 nan 8.230 nan 0.000 0.457 175 L N -1.604 119.633 121.223 0.023 0.000 2.375 175 L HA 0.566 4.906 4.340 -0.000 0.000 0.215 175 L C 2.629 179.523 176.870 0.039 0.000 1.108 175 L CA 1.859 56.712 54.840 0.022 0.000 0.830 175 L CB -1.247 40.817 42.059 0.008 0.000 0.959 175 L HN 0.596 nan 8.230 nan 0.000 0.457 176 V N -1.543 118.408 119.914 0.062 0.000 2.599 176 V HA 0.384 4.504 4.120 -0.000 0.000 0.245 176 V C 2.634 178.783 176.094 0.092 0.000 1.046 176 V CA 1.814 64.180 62.300 0.110 0.000 1.065 176 V CB -0.750 31.214 31.823 0.236 0.000 0.703 176 V HN 0.595 nan 8.190 nan 0.000 0.464 177 A N 0.343 123.209 122.820 0.078 0.000 2.235 177 A HA 0.256 4.576 4.320 -0.000 0.000 0.208 177 A C 2.214 179.823 177.584 0.041 0.000 1.172 177 A CA 1.520 53.592 52.037 0.058 0.000 0.786 177 A CB -0.717 18.316 19.000 0.055 0.000 0.804 177 A HN 0.783 nan 8.150 nan 0.000 0.479 178 K N -0.514 119.909 120.400 0.038 0.000 2.439 178 K HA 0.372 4.692 4.320 -0.000 0.000 0.197 178 K C 2.032 178.648 176.600 0.026 0.000 1.041 178 K CA 1.386 57.690 56.287 0.028 0.000 0.970 178 K CB -1.000 31.515 32.500 0.025 0.000 0.773 178 K HN 0.744 nan 8.250 nan 0.000 0.479 179 A N 0.362 123.200 122.820 0.031 0.000 1.897 179 A HA 0.213 4.533 4.320 -0.000 0.000 0.215 179 A C 2.734 180.331 177.584 0.021 0.000 1.181 179 A CA 2.490 54.544 52.037 0.027 0.000 0.620 179 A CB -0.603 18.416 19.000 0.032 0.000 0.821 179 A HN 0.959 nan 8.150 nan 0.000 0.443 180 M N -1.719 117.894 119.600 0.023 0.000 2.686 180 M HA 0.420 4.900 4.480 -0.000 0.000 0.246 180 M C 1.736 178.046 176.300 0.016 0.000 1.096 180 M CA 1.794 57.105 55.300 0.018 0.000 1.076 180 M CB -2.075 30.538 32.600 0.020 0.000 1.504 180 M HN 1.058 nan 8.290 nan 0.000 0.524 181 F N -3.118 116.842 119.950 0.016 0.000 2.746 181 F HA 0.556 5.083 4.527 -0.000 0.000 0.320 181 F C 1.359 177.166 175.800 0.012 0.000 1.097 181 F CA 0.746 58.754 58.000 0.013 0.000 1.195 181 F CB -0.736 38.273 39.000 0.014 0.000 1.056 181 F HN 0.719 nan 8.300 nan 0.000 0.562 182 F N -0.646 119.311 119.950 0.013 0.000 1.885 182 F HA 0.632 5.159 4.527 -0.000 0.000 0.228 182 F C 1.723 177.529 175.800 0.011 0.000 1.217 182 F CA 0.757 58.763 58.000 0.011 0.000 1.307 182 F CB -0.258 38.750 39.000 0.012 0.000 1.822 182 F HN 0.207 nan 8.300 nan 0.000 0.336 183 G N -1.423 107.384 108.800 0.013 0.000 2.529 183 G HA2 0.458 4.418 3.960 -0.000 0.000 0.220 183 G HA3 0.458 4.418 3.960 -0.000 0.000 0.220 183 G C 1.231 176.138 174.900 0.011 0.000 1.976 183 G CA 0.427 45.534 45.100 0.011 0.000 0.789 183 G HN 2.036 nan 8.290 nan 0.000 0.695 184 G N -1.874 106.934 108.800 0.014 0.000 2.207 184 G HA2 0.455 4.415 3.960 -0.000 0.000 0.193 184 G HA3 0.455 4.415 3.960 -0.000 0.000 0.193 184 G C 0.676 175.583 174.900 0.012 0.000 1.050 184 G CA 0.658 45.766 45.100 0.013 0.000 0.780 184 G HN 2.163 nan 8.290 nan 0.000 0.504 185 L N -2.212 119.021 121.223 0.017 0.000 7.692 185 L HA 0.394 4.734 4.340 -0.000 0.000 0.063 185 L C 1.038 177.913 176.870 0.010 0.000 1.303 185 L CA 2.017 56.868 54.840 0.019 0.000 1.475 185 L CB -1.196 40.877 42.059 0.023 0.000 2.877 185 L HN 2.334 nan 8.230 nan 0.000 1.176 186 Y N -1.380 118.925 120.300 0.007 0.000 2.283 186 Y HA 0.883 5.433 4.550 -0.000 0.000 0.329 186 Y C 0.160 176.044 175.900 -0.026 0.000 1.181 186 Y CA 0.982 59.077 58.100 -0.009 0.000 1.283 186 Y CB 0.339 38.800 38.460 0.001 0.000 1.186 186 Y HN 3.218 nan 8.280 nan 0.000 0.436 187 D N -0.667 119.705 120.400 -0.046 0.000 2.792 187 D HA 0.912 5.552 4.640 -0.000 0.000 0.335 187 D C 1.068 177.325 176.300 -0.071 0.000 1.353 187 D CA 1.164 55.124 54.000 -0.067 0.000 0.839 187 D CB 0.302 41.090 40.800 -0.020 0.000 1.396 187 D HN 2.437 nan 8.370 nan 0.000 0.479 188 T N -3.524 110.988 114.554 -0.071 0.000 13.302 188 T HA -0.150 4.200 4.350 -0.000 0.000 0.419 188 T C 2.684 177.341 174.700 -0.072 0.000 1.442 188 T CA 4.623 66.690 62.100 -0.056 0.000 2.360 188 T CB -2.427 66.420 68.868 -0.034 0.000 2.805 188 T HN 2.476 nan 8.240 nan 0.000 0.605 189 W N 0.481 121.740 121.300 -0.068 0.000 1.936 189 W HA 0.602 5.262 4.660 -0.000 0.000 0.286 189 W C 3.012 179.473 176.519 -0.097 0.000 0.911 189 W CA 3.506 60.812 57.345 -0.065 0.000 1.083 189 W CB -0.992 28.440 29.460 -0.047 0.000 1.169 189 W HN 1.885 nan 8.180 nan 0.000 0.486 190 A N -2.688 120.075 122.820 -0.095 0.000 2.249 190 A HA 0.485 4.805 4.320 -0.000 0.000 0.157 190 A C -0.068 177.462 177.584 -0.090 0.000 1.879 190 A CA 1.974 53.942 52.037 -0.116 0.000 1.424 190 A CB -1.052 17.903 19.000 -0.075 0.000 1.616 190 A HN 1.084 nan 8.150 nan 0.000 0.377 191 P HA 0.746 nan 4.420 nan 0.000 0.289 191 P C 0.161 177.443 177.300 -0.030 0.000 1.319 191 P CA 0.650 63.729 63.100 -0.035 0.000 0.803 191 P CB 1.102 32.789 31.700 -0.022 0.000 2.062 192 G N -2.882 105.907 108.800 -0.019 0.000 2.742 192 G HA2 0.615 4.575 3.960 -0.000 0.000 0.296 192 G HA3 0.615 4.575 3.960 -0.000 0.000 0.296 192 G C -0.554 174.341 174.900 -0.009 0.000 1.436 192 G CA 0.138 45.230 45.100 -0.012 0.000 0.928 192 G HN 1.199 nan 8.290 nan 0.000 0.520 193 G N -0.219 108.578 108.800 -0.006 0.000 3.100 193 G HA2 0.561 4.521 3.960 -0.000 0.000 0.233 193 G HA3 0.561 4.521 3.960 -0.000 0.000 0.233 193 G C 0.191 175.089 174.900 -0.003 0.000 3.794 193 G CA 0.224 45.322 45.100 -0.004 0.000 0.453 193 G HN 1.200 nan 8.290 nan 0.000 0.329 194 G N -0.305 108.496 108.800 0.002 0.000 2.483 194 G HA2 0.798 4.758 3.960 -0.000 0.000 0.248 194 G HA3 0.798 4.758 3.960 -0.000 0.000 0.248 194 G C -0.076 174.826 174.900 0.004 0.000 1.248 194 G CA 1.038 46.140 45.100 0.004 0.000 0.838 194 G HN 1.394 nan 8.290 nan 0.000 0.566 195 D N -2.020 118.382 120.400 0.003 0.000 2.755 195 D HA 0.798 5.438 4.640 -0.000 0.000 0.277 195 D C 0.317 176.618 176.300 0.003 0.000 1.261 195 D CA 0.121 54.123 54.000 0.003 0.000 0.759 195 D CB 0.268 41.069 40.800 0.001 0.000 1.279 195 D HN 2.360 nan 8.370 nan 0.000 0.420 196 V N -2.836 117.080 119.914 0.004 0.000 1.592 196 V HA 0.466 4.586 4.120 -0.000 0.000 0.224 196 V C 0.548 176.646 176.094 0.006 0.000 0.758 196 V CA 2.730 65.032 62.300 0.004 0.000 2.974 196 V CB -1.410 30.413 31.823 -0.000 0.000 0.966 196 V HN 2.906 nan 8.190 nan 0.000 0.205 197 R N -1.391 119.112 120.500 0.004 0.000 2.792 197 R HA 0.889 5.229 4.340 -0.000 0.000 0.285 197 R C -0.403 175.897 176.300 -0.001 0.000 1.207 197 R CA 0.667 56.770 56.100 0.007 0.000 1.091 197 R CB 0.384 30.695 30.300 0.019 0.000 1.263 197 R HN 2.625 nan 8.270 nan 0.000 0.403 198 V N 1.526 121.433 119.914 -0.011 0.000 2.222 198 V HA 0.800 4.920 4.120 -0.000 0.000 0.253 198 V C 0.757 176.830 176.094 -0.034 0.000 1.210 198 V CA 0.306 62.593 62.300 -0.023 0.000 1.079 198 V CB 0.158 31.963 31.823 -0.029 0.000 1.265 198 V HN 1.635 nan 8.190 nan 0.000 0.494 216 S N 1.227 116.756 115.700 -0.285 0.000 2.371 216 S HA 0.250 4.720 4.470 -0.000 0.000 0.221 216 S C 0.530 175.057 174.600 -0.123 0.000 1.036 216 S CA 1.897 59.980 58.200 -0.195 0.000 0.965 216 S CB -0.837 62.249 63.200 -0.189 0.000 0.845 216 S HN 0.867 nan 8.310 nan 0.000 0.475 217 P HA 0.473 nan 4.420 nan 0.000 0.323 217 P C 0.124 177.392 177.300 -0.053 0.000 1.309 217 P CA -0.493 62.568 63.100 -0.065 0.000 0.739 217 P CB -0.572 31.097 31.700 -0.050 0.000 1.454 218 F N -1.322 118.608 119.950 -0.033 0.000 2.496 218 F HA 0.436 4.962 4.527 -0.000 0.000 0.344 218 F C 1.787 177.576 175.800 -0.018 0.000 1.155 218 F CA -0.392 57.594 58.000 -0.023 0.000 1.302 218 F CB -0.425 38.566 39.000 -0.014 0.000 1.159 218 F HN 0.446 nan 8.300 nan 0.000 0.595 219 G N 0.767 109.560 108.800 -0.013 0.000 2.551 219 G HA2 0.360 4.320 3.960 -0.000 0.000 0.216 219 G HA3 0.360 4.320 3.960 -0.000 0.000 0.216 219 G C 0.978 175.883 174.900 0.008 0.000 1.137 219 G CA 0.863 45.961 45.100 -0.003 0.000 0.798 219 G HN 1.296 nan 8.290 nan 0.000 0.536 220 G N -0.624 108.180 108.800 0.006 0.000 2.535 220 G HA2 0.447 4.407 3.960 -0.000 0.000 0.282 220 G HA3 0.447 4.407 3.960 -0.000 0.000 0.282 220 G C -0.036 174.873 174.900 0.015 0.000 1.350 220 G CA 0.228 45.335 45.100 0.011 0.000 1.039 220 G HN 0.447 nan 8.290 nan 0.000 0.509 221 E N -0.530 119.680 120.200 0.018 0.000 2.081 221 E HA 0.479 4.829 4.350 -0.000 0.000 0.270 221 E C 0.418 177.032 176.600 0.023 0.000 1.180 221 E CA -0.190 56.224 56.400 0.023 0.000 0.926 221 E CB 0.192 29.906 29.700 0.023 0.000 1.035 221 E HN 1.140 nan 8.360 nan 0.000 0.418 222 G N -0.045 108.770 108.800 0.025 0.000 3.378 222 G HA2 0.411 4.371 3.960 -0.000 0.000 0.332 222 G HA3 0.411 4.371 3.960 -0.000 0.000 0.332 222 G C 0.615 175.536 174.900 0.036 0.000 1.490 222 G CA 0.288 45.403 45.100 0.025 0.000 1.068 222 G HN 0.922 nan 8.290 nan 0.000 0.492 223 W N 1.804 123.132 121.300 0.048 0.000 2.418 223 W HA 0.296 4.956 4.660 -0.000 0.000 0.292 223 W C 1.687 178.246 176.519 0.068 0.000 1.213 223 W CA 0.925 58.306 57.345 0.061 0.000 1.283 223 W CB -0.278 29.226 29.460 0.073 0.000 1.119 223 W HN 0.824 nan 8.180 nan 0.000 0.542 224 I N 1.764 122.374 120.570 0.067 0.000 2.528 224 I HA 0.603 4.773 4.170 -0.000 0.000 0.276 224 I C 1.486 177.626 176.117 0.038 0.000 1.056 224 I CA 0.424 61.763 61.300 0.065 0.000 1.858 224 I CB -0.870 37.166 38.000 0.059 0.000 1.448 224 I HN 0.721 nan 8.210 nan 0.000 0.776 225 V N 0.880 120.815 119.914 0.035 0.000 3.541 225 V HA 0.427 4.547 4.120 -0.000 0.000 0.267 225 V C 1.950 178.051 176.094 0.013 0.000 1.213 225 V CA 1.312 63.622 62.300 0.016 0.000 1.149 225 V CB -0.751 31.078 31.823 0.010 0.000 0.822 225 V HN 0.920 nan 8.190 nan 0.000 0.462 226 S N 0.270 115.987 115.700 0.028 0.000 3.811 226 S HA 0.662 5.132 4.470 -0.000 0.000 0.205 226 S C 0.644 175.259 174.600 0.025 0.000 1.445 226 S CA 0.621 58.837 58.200 0.027 0.000 1.097 226 S CB -1.082 62.145 63.200 0.044 0.000 1.350 226 S HN 1.184 nan 8.310 nan 0.000 0.471 227 V N 1.462 121.383 119.914 0.012 0.000 4.872 227 V HA 0.418 4.538 4.120 -0.000 0.000 0.269 227 V C 1.809 177.906 176.094 0.005 0.000 1.201 227 V CA 0.747 63.052 62.300 0.009 0.000 0.682 227 V CB -1.197 30.626 31.823 0.000 0.000 1.200 227 V HN 0.578 nan 8.190 nan 0.000 0.366 228 N N 0.002 118.701 118.700 -0.001 0.000 2.021 228 N HA -0.150 4.590 4.740 -0.000 0.000 0.198 228 N C 1.216 176.722 175.510 -0.008 0.000 1.041 228 N CA 2.393 55.440 53.050 -0.005 0.000 0.862 228 N CB -1.378 37.105 38.487 -0.008 0.000 1.048 228 N HN 1.827 nan 8.380 nan 0.000 0.427 229 N N -0.276 118.417 118.700 -0.011 0.000 2.469 229 N HA 0.618 5.358 4.740 -0.000 0.000 0.239 229 N C 1.121 176.622 175.510 -0.014 0.000 1.053 229 N CA 0.299 53.340 53.050 -0.014 0.000 0.937 229 N CB 0.232 38.708 38.487 -0.018 0.000 1.163 229 N HN 1.124 nan 8.380 nan 0.000 0.509 230 L N -0.115 121.102 121.223 -0.011 0.000 2.552 230 L HA 0.386 4.726 4.340 -0.000 0.000 0.227 230 L C 2.402 179.263 176.870 -0.015 0.000 1.146 230 L CA 1.898 56.733 54.840 -0.008 0.000 0.858 230 L CB -1.769 40.290 42.059 -0.001 0.000 0.969 230 L HN 0.900 nan 8.230 nan 0.000 0.451 231 E N 0.051 120.240 120.200 -0.019 0.000 2.358 231 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 231 E C 1.802 178.378 176.600 -0.039 0.000 1.010 231 E CA 1.463 57.850 56.400 -0.022 0.000 0.856 231 E CB -1.355 28.336 29.700 -0.016 0.000 0.795 231 E HN 0.926 nan 8.360 nan 0.000 0.504 232 D N -0.255 120.118 120.400 -0.045 0.000 2.350 232 D HA 0.256 4.896 4.640 -0.000 0.000 0.216 232 D C 2.144 178.379 176.300 -0.108 0.000 0.968 232 D CA 1.488 55.449 54.000 -0.065 0.000 0.894 232 D CB -0.726 40.041 40.800 -0.055 0.000 0.909 232 D HN 0.681 nan 8.370 nan 0.000 0.520 233 V N 0.258 120.106 119.914 -0.110 0.000 2.407 233 V HA 0.285 4.405 4.120 -0.000 0.000 0.245 233 V C 3.085 178.940 176.094 -0.400 0.000 1.041 233 V CA 2.374 64.561 62.300 -0.189 0.000 1.040 233 V CB -0.725 31.059 31.823 -0.065 0.000 0.671 233 V HN 0.564 nan 8.190 nan 0.000 0.455 234 V N 0.257 120.055 119.914 -0.194 0.000 2.453 234 V HA 0.080 4.200 4.120 -0.000 0.000 0.247 234 V C 2.540 178.564 176.094 -0.117 0.000 1.048 234 V CA 2.669 64.896 62.300 -0.120 0.000 1.049 234 V CB -1.097 30.725 31.823 -0.001 0.000 0.672 234 V HN 0.522 nan 8.190 nan 0.000 0.457 235 G N -0.010 108.732 108.800 -0.096 0.000 2.534 235 G HA2 0.108 4.068 3.960 -0.000 0.000 0.217 235 G HA3 0.108 4.068 3.960 -0.000 0.000 0.217 235 G C 1.354 176.240 174.900 -0.022 0.000 1.128 235 G CA 0.967 46.050 45.100 -0.027 0.000 0.784 235 G HN 0.820 nan 8.290 nan 0.000 0.542 236 G N -0.755 107.953 108.800 -0.154 0.000 2.813 236 G HA2 0.059 4.019 3.960 -0.000 0.000 0.209 236 G HA3 0.059 4.019 3.960 -0.000 0.000 0.209 236 G C 1.336 176.261 174.900 0.041 0.000 1.150 236 G CA 0.273 45.318 45.100 -0.092 0.000 0.785 236 G HN 0.454 nan 8.290 nan 0.000 0.535 237 H N -0.586 118.543 119.070 0.100 0.000 2.604 237 H HA 0.191 4.747 4.556 -0.000 0.000 0.273 237 H C 2.720 178.108 175.328 0.100 0.000 0.971 237 H CA 0.601 56.703 56.048 0.091 0.000 1.249 237 H CB -0.340 29.460 29.762 0.063 0.000 1.449 237 H HN 0.327 nan 8.280 nan 0.000 0.512 238 I N -1.095 119.602 120.570 0.212 0.000 2.761 238 I HA -0.053 4.117 4.170 -0.000 0.000 0.261 238 I C 2.344 178.560 176.117 0.165 0.000 1.198 238 I CA 1.013 62.407 61.300 0.155 0.000 1.482 238 I CB -0.912 37.162 38.000 0.123 0.000 1.100 238 I HN 0.305 nan 8.210 nan 0.000 0.445 239 W N 0.321 121.646 121.300 0.042 0.000 2.601 239 W HA 0.202 4.862 4.660 -0.000 0.000 0.292 239 W C 2.336 178.880 176.519 0.041 0.000 1.153 239 W CA 2.080 59.444 57.345 0.032 0.000 1.448 239 W CB 0.535 30.006 29.460 0.020 0.000 1.113 239 W HN 0.275 nan 8.180 nan 0.000 0.548 240 I N 0.472 121.312 120.570 0.450 0.000 3.291 240 I HA 0.236 4.405 4.170 -0.000 0.000 0.279 240 I C 1.853 178.065 176.117 0.157 0.000 1.294 240 I CA 1.947 63.444 61.300 0.327 0.000 1.428 240 I CB -1.644 36.536 38.000 0.300 0.000 1.070 240 I HN 0.210 nan 8.210 nan 0.000 0.478 241 G N -0.326 108.549 108.800 0.124 0.000 2.486 241 G HA2 0.239 4.199 3.960 -0.000 0.000 0.210 241 G HA3 0.239 4.199 3.960 -0.000 0.000 0.210 241 G C 1.591 176.494 174.900 0.006 0.000 1.168 241 G CA 1.170 46.310 45.100 0.068 0.000 0.820 241 G HN 1.082 nan 8.290 nan 0.000 0.544 242 L N 0.709 121.912 121.223 -0.033 0.000 2.376 242 L HA 0.492 4.832 4.340 -0.000 0.000 0.219 242 L C 3.030 179.815 176.870 -0.140 0.000 1.133 242 L CA 2.044 56.834 54.840 -0.084 0.000 0.816 242 L CB -1.575 40.420 42.059 -0.107 0.000 0.933 242 L HN 0.480 nan 8.230 nan 0.000 0.449 243 I N -2.797 117.665 120.570 -0.181 0.000 3.427 243 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 243 I C 2.478 178.545 176.117 -0.084 0.000 1.249 243 I CA 1.530 62.703 61.300 -0.213 0.000 1.421 243 I CB -1.500 36.273 38.000 -0.377 0.000 1.086 243 I HN 0.690 nan 8.210 nan 0.000 0.448 244 C N -0.146 119.135 119.300 -0.032 0.000 2.527 244 C HA 0.518 4.978 4.460 -0.000 0.000 0.280 244 C C 2.833 177.825 174.990 0.004 0.000 1.353 244 C CA 1.506 60.529 59.018 0.009 0.000 1.749 244 C CB -0.758 27.006 27.740 0.040 0.000 2.088 244 C HN 0.749 nan 8.230 nan 0.000 0.508 245 I N 0.091 120.655 120.570 -0.010 0.000 2.480 245 I HA 0.411 4.581 4.170 -0.000 0.000 0.251 245 I C 2.619 178.723 176.117 -0.021 0.000 1.124 245 I CA 2.167 63.461 61.300 -0.010 0.000 1.444 245 I CB -1.356 36.636 38.000 -0.013 0.000 1.098 245 I HN 0.511 nan 8.210 nan 0.000 0.428 246 A N 0.455 123.252 122.820 -0.038 0.000 2.016 246 A HA 0.286 4.606 4.320 -0.000 0.000 0.217 246 A C 2.553 180.116 177.584 -0.036 0.000 1.162 246 A CA 1.393 53.404 52.037 -0.043 0.000 0.662 246 A CB -1.148 17.813 19.000 -0.064 0.000 0.812 246 A HN 0.930 nan 8.150 nan 0.000 0.450 247 G N -1.013 107.768 108.800 -0.033 0.000 2.683 247 G HA2 0.240 4.200 3.960 -0.000 0.000 0.213 247 G HA3 0.240 4.200 3.960 -0.000 0.000 0.213 247 G C 1.282 176.180 174.900 -0.003 0.000 1.142 247 G CA 1.028 46.117 45.100 -0.019 0.000 0.793 247 G HN 0.585 nan 8.290 nan 0.000 0.534 248 G N 1.120 109.921 108.800 0.002 0.000 2.411 248 G HA2 0.151 4.111 3.960 -0.000 0.000 0.213 248 G HA3 0.151 4.111 3.960 -0.000 0.000 0.213 248 G C 1.765 176.667 174.900 0.003 0.000 1.166 248 G CA 1.179 46.287 45.100 0.013 0.000 0.802 248 G HN 0.537 nan 8.290 nan 0.000 0.533 249 I N -0.755 119.812 120.570 -0.006 0.000 2.830 249 I HA 0.337 4.507 4.170 -0.000 0.000 0.263 249 I C 2.649 178.756 176.117 -0.017 0.000 1.230 249 I CA 1.888 63.181 61.300 -0.013 0.000 1.480 249 I CB -1.674 36.315 38.000 -0.018 0.000 1.095 249 I HN 0.573 nan 8.210 nan 0.000 0.455 250 W N -0.585 120.705 121.300 -0.016 0.000 2.812 250 W HA 0.259 4.919 4.660 -0.000 0.000 0.263 250 W C 2.345 178.854 176.519 -0.016 0.000 1.284 250 W CA 1.502 58.837 57.345 -0.017 0.000 1.430 250 W CB -1.472 27.977 29.460 -0.018 0.000 1.088 250 W HN 0.936 nan 8.180 nan 0.000 0.623 251 H N -0.194 118.868 119.070 -0.013 0.000 2.547 251 H HA 0.404 4.960 4.556 -0.000 0.000 0.272 251 H C 1.365 176.674 175.328 -0.031 0.000 0.989 251 H CA 1.395 57.434 56.048 -0.015 0.000 1.214 251 H CB -1.184 28.576 29.762 -0.002 0.000 1.389 251 H HN 0.848 nan 8.280 nan 0.000 0.577 261 R N -0.280 120.261 120.500 0.068 0.000 2.356 261 R HA 0.548 4.888 4.340 -0.000 0.000 0.234 261 R C 0.828 177.223 176.300 0.158 0.000 0.929 261 R CA 1.418 57.583 56.100 0.109 0.000 1.084 261 R CB -0.862 29.479 30.300 0.068 0.000 1.105 261 R HN 1.950 nan 8.270 nan 0.000 0.515 262 R N 0.736 121.298 120.500 0.105 0.000 3.171 262 R HA 0.738 5.078 4.340 -0.000 0.000 0.241 262 R C 0.263 176.587 176.300 0.040 0.000 1.421 262 R CA 0.129 56.272 56.100 0.071 0.000 1.444 262 R CB -0.465 29.856 30.300 0.035 0.000 1.247 262 R HN 0.803 nan 8.270 nan 0.000 0.636 263 A N 1.219 124.065 122.820 0.044 0.000 3.030 263 A HA 0.740 5.060 4.320 -0.000 0.000 0.335 263 A C 0.351 177.702 177.584 -0.388 0.000 1.089 263 A CA -0.030 51.952 52.037 -0.092 0.000 0.807 263 A CB -1.217 17.805 19.000 0.036 0.000 1.099 263 A HN 2.395 nan 8.150 nan 0.000 0.474 264 F N -1.067 118.704 119.950 -0.300 0.000 2.183 264 F HA 0.210 4.737 4.527 -0.000 0.000 0.318 264 F C 0.478 176.047 175.800 -0.386 0.000 0.517 264 F CA -0.416 57.368 58.000 -0.360 0.000 0.912 264 F CB -1.023 37.691 39.000 -0.476 0.000 4.135 264 F HN 2.026 nan 8.300 nan 0.000 0.137 265 I N 0.371 120.770 120.570 -0.285 0.000 2.278 265 I HA 0.524 4.694 4.170 -0.000 0.000 0.296 265 I C -0.043 175.983 176.117 -0.151 0.000 1.121 265 I CA -1.219 59.987 61.300 -0.156 0.000 1.267 265 I CB -0.656 37.297 38.000 -0.078 0.000 1.447 265 I HN 1.254 nan 8.210 nan 0.000 0.509 266 W N 4.926 126.208 121.300 -0.031 0.000 2.308 266 W HA 0.519 5.179 4.660 0.000 0.000 0.324 266 W C 0.697 177.205 176.519 -0.019 0.000 1.387 266 W CA 1.542 58.870 57.345 -0.029 0.000 1.250 266 W CB 0.522 29.966 29.460 -0.026 0.000 1.257 266 W HN 1.077 nan 8.180 nan 0.000 0.554 267 S N 0.984 116.816 115.700 0.221 0.000 2.703 267 S HA 0.595 5.065 4.470 -0.000 0.000 0.273 267 S C 0.768 175.432 174.600 0.108 0.000 1.178 267 S CA -0.381 57.895 58.200 0.127 0.000 0.838 267 S CB 0.338 63.577 63.200 0.066 0.000 1.178 267 S HN 0.520 nan 8.310 nan 0.000 0.494 268 G N -0.690 108.150 108.800 0.067 0.000 2.494 268 G HA2 0.355 4.315 3.960 -0.000 0.000 0.216 268 G HA3 0.355 4.315 3.960 -0.000 0.000 0.216 268 G C 1.071 175.994 174.900 0.039 0.000 1.140 268 G CA 2.024 47.155 45.100 0.051 0.000 0.801 268 G HN 1.155 nan 8.290 nan 0.000 0.536 269 E N 0.746 120.964 120.200 0.030 0.000 2.190 269 E HA 0.449 4.799 4.350 -0.000 0.000 0.191 269 E C 2.509 179.121 176.600 0.019 0.000 0.978 269 E CA 1.113 57.522 56.400 0.016 0.000 0.839 269 E CB -0.576 29.127 29.700 0.004 0.000 0.787 269 E HN 0.469 nan 8.360 nan 0.000 0.473 270 A N -0.451 122.380 122.820 0.019 0.000 1.969 270 A HA 0.178 4.498 4.320 -0.000 0.000 0.218 270 A C 2.527 180.135 177.584 0.040 0.000 1.169 270 A CA 2.101 54.138 52.037 -0.001 0.000 0.635 270 A CB -0.949 18.019 19.000 -0.054 0.000 0.810 270 A HN 1.132 nan 8.150 nan 0.000 0.445 271 Y N -1.675 118.674 120.300 0.081 0.000 2.475 271 Y HA 0.322 4.872 4.550 -0.000 0.000 0.289 271 Y C 2.730 178.699 175.900 0.116 0.000 1.121 271 Y CA 1.454 59.635 58.100 0.134 0.000 1.257 271 Y CB -0.952 37.602 38.460 0.157 0.000 1.026 271 Y HN 0.534 nan 8.280 nan 0.000 0.555 272 L N -0.468 120.796 121.223 0.068 0.000 2.209 272 L HA 0.245 4.584 4.340 -0.000 0.000 0.207 272 L C 2.633 179.522 176.870 0.031 0.000 1.094 272 L CA 2.256 57.117 54.840 0.035 0.000 0.790 272 L CB -1.591 40.474 42.059 0.009 0.000 0.932 272 L HN 0.743 nan 8.230 nan 0.000 0.447 273 S N -1.986 113.740 115.700 0.044 0.000 2.395 273 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 273 S C 2.081 176.722 174.600 0.069 0.000 1.027 273 S CA 1.239 59.460 58.200 0.035 0.000 0.965 273 S CB -0.602 62.613 63.200 0.025 0.000 0.812 273 S HN 0.775 nan 8.310 nan 0.000 0.482 274 Y N 2.145 122.430 120.300 -0.024 0.000 2.395 274 Y HA 0.160 4.710 4.550 -0.000 0.000 0.293 274 Y C 2.794 178.691 175.900 -0.005 0.000 1.123 274 Y CA 1.020 59.108 58.100 -0.019 0.000 1.227 274 Y CB -0.457 37.989 38.460 -0.023 0.000 1.012 274 Y HN 0.316 nan 8.280 nan 0.000 0.552 275 S N 0.024 115.738 115.700 0.022 0.000 2.436 275 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 275 S C 2.084 176.637 174.600 -0.078 0.000 1.014 275 S CA 1.576 59.751 58.200 -0.042 0.000 0.950 275 S CB -1.077 62.134 63.200 0.018 0.000 0.784 275 S HN 0.393 nan 8.310 nan 0.000 0.504 276 L N 0.336 121.525 121.223 -0.058 0.000 2.249 276 L HA 0.506 4.845 4.340 -0.000 0.000 0.207 276 L C 2.645 179.471 176.870 -0.074 0.000 1.090 276 L CA 1.500 56.307 54.840 -0.054 0.000 0.802 276 L CB -1.781 40.256 42.059 -0.038 0.000 0.947 276 L HN 0.485 nan 8.230 nan 0.000 0.453 277 G N -1.065 107.676 108.800 -0.098 0.000 2.448 277 G HA2 0.106 4.066 3.960 -0.000 0.000 0.218 277 G HA3 0.106 4.066 3.960 -0.000 0.000 0.218 277 G C 1.764 176.573 174.900 -0.153 0.000 1.135 277 G CA 1.262 46.298 45.100 -0.106 0.000 0.784 277 G HN 0.865 nan 8.290 nan 0.000 0.543 278 A N -0.004 122.671 122.820 -0.241 0.000 1.984 278 A HA 0.492 4.811 4.320 -0.000 0.000 0.214 278 A C 2.625 180.133 177.584 -0.126 0.000 1.173 278 A CA 1.467 53.361 52.037 -0.238 0.000 0.673 278 A CB -0.494 18.276 19.000 -0.383 0.000 0.830 278 A HN 0.846 nan 8.150 nan 0.000 0.453 279 L N -1.216 119.948 121.223 -0.099 0.000 2.179 279 L HA 0.289 4.629 4.340 -0.000 0.000 0.208 279 L C 2.806 179.657 176.870 -0.033 0.000 1.096 279 L CA 2.516 57.325 54.840 -0.052 0.000 0.779 279 L CB -2.039 39.997 42.059 -0.038 0.000 0.922 279 L HN 0.637 nan 8.230 nan 0.000 0.443 280 S N -0.838 114.840 115.700 -0.037 0.000 2.436 280 S HA 0.158 4.628 4.470 -0.000 0.000 0.228 280 S C 2.335 176.925 174.600 -0.016 0.000 1.014 280 S CA 2.388 60.577 58.200 -0.018 0.000 0.950 280 S CB -0.579 62.611 63.200 -0.017 0.000 0.784 280 S HN 1.148 nan 8.310 nan 0.000 0.504 281 M N -0.041 119.540 119.600 -0.031 0.000 2.319 281 M HA 0.466 4.946 4.480 -0.000 0.000 0.265 281 M C 2.699 178.994 176.300 -0.009 0.000 1.068 281 M CA 2.164 57.451 55.300 -0.022 0.000 1.118 281 M CB -1.941 30.636 32.600 -0.038 0.000 1.395 281 M HN 0.792 nan 8.290 nan 0.000 0.435 282 M N -0.352 119.241 119.600 -0.012 0.000 2.509 282 M HA 0.537 5.017 4.480 -0.000 0.000 0.250 282 M C 2.237 178.540 176.300 0.006 0.000 1.132 282 M CA 1.561 56.862 55.300 0.000 0.000 1.080 282 M CB -1.825 30.774 32.600 -0.003 0.000 1.408 282 M HN 0.664 nan 8.290 nan 0.000 0.484 283 G N -1.145 107.657 108.800 0.004 0.000 2.441 283 G HA2 0.233 4.193 3.960 -0.000 0.000 0.212 283 G HA3 0.233 4.193 3.960 -0.000 0.000 0.212 283 G C 1.456 176.362 174.900 0.009 0.000 1.164 283 G CA 1.584 46.689 45.100 0.009 0.000 0.811 283 G HN 0.921 nan 8.290 nan 0.000 0.535 284 F N 1.004 120.959 119.950 0.009 0.000 2.407 284 F HA 0.349 4.876 4.527 -0.000 0.000 0.299 284 F C 2.881 178.687 175.800 0.011 0.000 1.097 284 F CA 1.368 59.374 58.000 0.010 0.000 1.422 284 F CB -0.746 38.261 39.000 0.013 0.000 1.067 284 F HN 0.331 nan 8.300 nan 0.000 0.539 285 I N 0.054 120.633 120.570 0.015 0.000 2.400 285 I HA 0.415 4.585 4.170 -0.000 0.000 0.248 285 I C 2.581 178.712 176.117 0.023 0.000 1.109 285 I CA 1.612 62.928 61.300 0.026 0.000 1.425 285 I CB -1.605 36.413 38.000 0.029 0.000 1.094 285 I HN 0.521 nan 8.210 nan 0.000 0.425 286 A N 0.256 123.085 122.820 0.015 0.000 2.168 286 A HA 0.155 4.475 4.320 -0.000 0.000 0.215 286 A C 2.234 179.811 177.584 -0.012 0.000 1.152 286 A CA 1.862 53.905 52.037 0.011 0.000 0.716 286 A CB -1.502 17.507 19.000 0.015 0.000 0.794 286 A HN 0.993 nan 8.150 nan 0.000 0.465 287 T N -3.172 111.369 114.554 -0.022 0.000 3.148 287 T HA 0.264 4.614 4.350 -0.000 0.000 0.253 287 T C 1.339 175.971 174.700 -0.112 0.000 1.134 287 T CA 1.574 63.645 62.100 -0.049 0.000 1.051 287 T CB -0.921 67.928 68.868 -0.031 0.000 0.959 287 T HN 0.775 nan 8.240 nan 0.000 0.525 288 C N -1.674 117.558 119.300 -0.113 0.000 3.913 288 C HA 0.650 5.110 4.460 -0.000 0.000 0.535 288 C C 2.411 177.306 174.990 -0.159 0.000 1.470 288 C CA 0.783 59.658 59.018 -0.238 0.000 2.358 288 C CB -0.443 27.258 27.740 -0.065 0.000 3.527 288 C HN 0.508 nan 8.230 nan 0.000 0.611 289 F N 0.655 120.604 119.950 -0.002 0.000 2.367 289 F HA 0.455 4.982 4.527 -0.000 0.000 0.298 289 F C 1.837 177.661 175.800 0.039 0.000 1.094 289 F CA 1.834 59.877 58.000 0.073 0.000 1.409 289 F CB -0.885 38.159 39.000 0.072 0.000 1.064 289 F HN 0.453 nan 8.300 nan 0.000 0.528 290 V N -2.782 117.122 119.914 -0.016 0.000 3.252 290 V HA 0.421 4.541 4.120 -0.000 0.000 0.350 290 V C 0.902 176.964 176.094 -0.053 0.000 1.329 290 V CA 1.103 63.397 62.300 -0.011 0.000 1.258 290 V CB -1.863 29.957 31.823 -0.005 0.000 1.208 290 V HN 1.100 nan 8.190 nan 0.000 0.462 291 W N -1.996 119.231 121.300 -0.122 0.000 1.166 291 W HA 0.615 5.275 4.660 -0.000 0.000 0.203 291 W C 0.409 176.798 176.519 -0.216 0.000 0.772 291 W CA 0.044 57.267 57.345 -0.204 0.000 1.253 291 W CB -0.484 28.774 29.460 -0.336 0.000 0.848 291 W HN 0.171 nan 8.180 nan 0.000 0.403 292 F N -0.013 119.949 119.950 0.019 0.000 1.901 292 F HA 0.337 4.864 4.527 -0.000 0.000 0.224 292 F C 1.467 177.282 175.800 0.025 0.000 1.236 292 F CA 0.519 58.529 58.000 0.017 0.000 1.304 292 F CB -0.027 38.982 39.000 0.014 0.000 1.866 292 F HN 0.074 nan 8.300 nan 0.000 0.262 293 N N 1.397 120.254 118.700 0.261 0.000 2.420 293 N HA 0.481 5.221 4.740 -0.000 0.000 0.249 293 N C -0.011 175.569 175.510 0.117 0.000 1.033 293 N CA 0.778 53.915 53.050 0.144 0.000 0.944 293 N CB -0.721 37.828 38.487 0.104 0.000 1.113 293 N HN 0.650 nan 8.380 nan 0.000 0.502 294 N N -0.629 118.139 118.700 0.112 0.000 1.347 294 N HA -0.024 4.716 4.740 -0.000 0.000 0.141 294 N C 2.340 177.912 175.510 0.102 0.000 0.677 294 N CA 4.724 57.839 53.050 0.107 0.000 1.016 294 N CB -1.707 36.827 38.487 0.078 0.000 1.268 294 N HN 2.624 nan 8.380 nan 0.000 0.487 295 T N -3.582 111.023 114.554 0.085 0.000 12.940 295 T HA 0.359 4.709 4.350 -0.000 0.000 0.419 295 T C 1.331 176.076 174.700 0.076 0.000 1.444 295 T CA 4.423 66.566 62.100 0.073 0.000 2.373 295 T CB -2.230 66.674 68.868 0.061 0.000 2.821 295 T HN 2.942 nan 8.240 nan 0.000 0.696 296 V N -0.384 119.583 119.914 0.087 0.000 2.577 296 V HA 0.686 4.806 4.120 -0.000 0.000 0.294 296 V C 0.386 176.556 176.094 0.128 0.000 1.052 296 V CA 0.288 62.645 62.300 0.095 0.000 0.891 296 V CB 1.272 33.129 31.823 0.057 0.000 1.017 296 V HN 0.982 nan 8.190 nan 0.000 0.436 297 Y N 5.904 126.219 120.300 0.025 0.000 2.242 297 Y HA 0.119 4.669 4.550 -0.000 0.000 0.291 297 Y C -0.536 175.377 175.900 0.023 0.000 1.137 297 Y CA 1.532 59.647 58.100 0.024 0.000 1.181 297 Y CB -0.335 38.137 38.460 0.021 0.000 0.989 297 Y HN 0.567 nan 8.280 nan 0.000 0.527 408 G N -0.084 108.716 108.800 -0.001 0.000 3.099 408 G HA2 0.868 4.827 3.960 -0.000 0.000 0.151 408 G HA3 0.868 4.827 3.960 -0.000 0.000 0.151 408 G C 0.567 175.467 174.900 -0.001 0.000 1.265 408 G CA 0.351 45.450 45.100 -0.001 0.000 0.981 408 G HN 1.937 nan 8.290 nan 0.000 0.601 409 G N -1.794 107.005 108.800 -0.002 0.000 3.223 409 G HA2 0.587 4.547 3.960 -0.000 0.000 0.198 409 G HA3 0.587 4.547 3.960 -0.000 0.000 0.198 409 G C -0.438 174.462 174.900 -0.001 0.000 1.980 409 G CA 0.824 45.923 45.100 -0.001 0.000 0.828 409 G HN 1.832 nan 8.290 nan 0.000 0.680 410 V N -1.753 118.160 119.914 -0.002 0.000 2.928 410 V HA 0.683 4.803 4.120 -0.000 0.000 0.257 410 V C -0.238 175.853 176.094 -0.004 0.000 1.105 410 V CA 0.374 62.673 62.300 -0.002 0.000 0.939 410 V CB 0.552 32.375 31.823 0.000 0.000 1.058 410 V HN 1.752 nan 8.190 nan 0.000 0.495 411 A N 2.702 125.518 122.820 -0.006 0.000 5.810 411 A HA 0.942 5.262 4.320 -0.000 0.000 0.151 411 A C 1.369 178.944 177.584 -0.015 0.000 0.903 411 A CA 1.010 53.041 52.037 -0.010 0.000 1.207 411 A CB -0.378 18.616 19.000 -0.010 0.000 2.339 411 A HN 2.277 nan 8.150 nan 0.000 1.102 412 T N -0.971 113.572 114.554 -0.018 0.000 3.098 412 T HA 0.431 4.781 4.350 -0.000 0.000 0.266 412 T C 0.604 175.293 174.700 -0.019 0.000 1.145 412 T CA 2.653 64.740 62.100 -0.023 0.000 1.092 412 T CB -0.666 68.188 68.868 -0.024 0.000 0.908 412 T HN 1.765 nan 8.240 nan 0.000 0.526 413 E N -0.535 119.657 120.200 -0.014 0.000 2.361 413 E HA 0.730 5.080 4.350 -0.000 0.000 0.270 413 E C 0.034 176.630 176.600 -0.008 0.000 0.911 413 E CA -0.218 56.175 56.400 -0.011 0.000 0.818 413 E CB -0.883 28.811 29.700 -0.010 0.000 1.332 413 E HN 2.023 nan 8.360 nan 0.000 0.402 414 I N -1.170 119.396 120.570 -0.006 0.000 7.815 414 I HA 0.235 4.405 4.170 -0.000 0.000 0.126 414 I C 0.037 176.153 176.117 -0.002 0.000 1.845 414 I CA 1.306 62.604 61.300 -0.004 0.000 2.040 414 I CB -2.196 35.802 38.000 -0.003 0.000 3.716 414 I HN 2.017 nan 8.210 nan 0.000 0.170 415 N N 2.095 120.795 118.700 -0.001 0.000 3.100 415 N HA 1.213 5.953 4.740 -0.000 0.000 0.344 415 N C 0.942 176.454 175.510 0.004 0.000 1.413 415 N CA 0.896 53.947 53.050 0.001 0.000 0.752 415 N CB 1.438 39.926 38.487 0.002 0.000 1.519 415 N HN 2.698 nan 8.380 nan 0.000 0.620 416 S N -2.090 113.613 115.700 0.006 0.000 4.948 416 S HA 0.681 5.150 4.470 -0.000 0.000 0.154 416 S C 0.506 175.112 174.600 0.009 0.000 1.026 416 S CA 1.077 59.281 58.200 0.007 0.000 1.308 416 S CB -0.530 62.673 63.200 0.005 0.000 1.915 416 S HN 2.061 nan 8.310 nan 0.000 0.680 417 V N 1.625 121.544 119.914 0.009 0.000 2.407 417 V HA 0.847 4.967 4.120 -0.000 0.000 0.291 417 V C -0.232 175.869 176.094 0.012 0.000 1.018 417 V CA 0.270 62.577 62.300 0.010 0.000 0.842 417 V CB 0.294 32.122 31.823 0.008 0.000 0.996 417 V HN 1.210 nan 8.190 nan 0.000 0.426 418 N N 1.499 120.209 118.700 0.017 0.000 3.649 418 N HA 1.005 5.745 4.740 -0.000 0.000 0.342 418 N C 0.301 175.827 175.510 0.026 0.000 1.609 418 N CA 0.596 53.658 53.050 0.020 0.000 0.692 418 N CB 0.905 39.406 38.487 0.022 0.000 2.712 418 N HN 1.873 nan 8.380 nan 0.000 0.598 419 F N -1.359 118.612 119.950 0.036 0.000 1.943 419 F HA 0.906 5.433 4.527 -0.000 0.000 0.219 419 F C 0.768 176.615 175.800 0.079 0.000 1.259 419 F CA 0.953 58.979 58.000 0.044 0.000 1.284 419 F CB -0.335 38.686 39.000 0.034 0.000 1.919 419 F HN 1.790 nan 8.300 nan 0.000 0.171 420 V N -0.448 119.527 119.914 0.100 0.000 3.174 420 V HA 0.736 4.856 4.120 -0.000 0.000 0.280 420 V C -0.166 176.035 176.094 0.178 0.000 1.554 420 V CA -0.779 61.638 62.300 0.195 0.000 1.016 420 V CB 0.898 32.865 31.823 0.239 0.000 1.197 420 V HN 2.142 nan 8.190 nan 0.000 0.453 421 S N 2.458 118.283 115.700 0.208 0.000 2.600 421 S HA 0.850 5.320 4.470 -0.000 0.000 0.265 421 S C -0.430 174.279 174.600 0.180 0.000 1.325 421 S CA -0.342 57.913 58.200 0.091 0.000 1.002 421 S CB 0.188 63.334 63.200 -0.090 0.000 0.921 421 S HN 1.576 nan 8.310 nan 0.000 0.554 422 P HA 0.289 nan 4.420 nan 0.000 0.200 422 P C 1.468 178.829 177.300 0.101 0.000 1.072 422 P CA 2.000 65.152 63.100 0.086 0.000 0.721 422 P CB -0.363 31.351 31.700 0.023 0.000 0.730 423 R N -0.708 119.810 120.500 0.030 0.000 2.323 423 R HA 0.363 4.703 4.340 -0.000 0.000 0.198 423 R C 2.430 178.720 176.300 -0.017 0.000 0.988 423 R CA 1.876 57.983 56.100 0.012 0.000 1.041 423 R CB -1.856 28.421 30.300 -0.038 0.000 0.926 423 R HN 0.623 nan 8.270 nan 0.000 0.476 424 S N -0.447 115.220 115.700 -0.055 0.000 2.423 424 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 424 S C 1.986 176.471 174.600 -0.192 0.000 1.014 424 S CA 1.079 59.178 58.200 -0.168 0.000 0.965 424 S CB -0.501 62.539 63.200 -0.267 0.000 0.785 424 S HN 0.791 nan 8.310 nan 0.000 0.495 425 W N 0.624 121.902 121.300 -0.036 0.000 2.518 425 W HA 0.184 4.844 4.660 -0.000 0.000 0.273 425 W C 2.614 179.114 176.519 -0.031 0.000 1.247 425 W CA 0.984 58.311 57.345 -0.030 0.000 1.288 425 W CB -0.095 29.350 29.460 -0.026 0.000 1.107 425 W HN 0.288 nan 8.180 nan 0.000 0.586 426 L N -0.618 120.708 121.223 0.171 0.000 2.270 426 L HA 0.451 4.791 4.340 -0.000 0.000 0.210 426 L C 1.842 178.732 176.870 0.034 0.000 1.104 426 L CA 1.783 56.677 54.840 0.090 0.000 0.804 426 L CB -1.603 40.490 42.059 0.057 0.000 0.937 426 L HN 0.052 nan 8.230 nan 0.000 0.450 427 A N -1.016 121.800 122.820 -0.007 0.000 2.476 427 A HA 0.533 4.853 4.320 -0.000 0.000 0.263 427 A C 1.375 178.930 177.584 -0.048 0.000 1.342 427 A CA 1.032 53.042 52.037 -0.045 0.000 0.926 427 A CB -1.089 17.854 19.000 -0.095 0.000 1.019 427 A HN 1.216 nan 8.150 nan 0.000 0.515 428 T N -4.099 110.443 114.554 -0.019 0.000 3.416 428 T HA 0.555 4.905 4.350 -0.000 0.000 0.298 428 T C 1.180 175.893 174.700 0.022 0.000 0.874 428 T CA 1.211 63.292 62.100 -0.031 0.000 0.901 428 T CB -0.546 68.257 68.868 -0.108 0.000 1.215 428 T HN 0.620 nan 8.240 nan 0.000 0.677 429 S N -1.004 114.732 115.700 0.060 0.000 2.882 429 S HA 0.467 4.937 4.470 -0.000 0.000 0.258 429 S C 1.859 176.493 174.600 0.056 0.000 1.081 429 S CA 1.614 59.862 58.200 0.080 0.000 0.886 429 S CB -0.313 62.974 63.200 0.144 0.000 0.855 429 S HN 0.938 nan 8.310 nan 0.000 0.467 430 H N -1.235 117.866 119.070 0.052 0.000 2.486 430 H HA 0.474 5.030 4.556 -0.000 0.000 0.287 430 H C 2.134 177.484 175.328 0.036 0.000 1.010 430 H CA 1.501 57.575 56.048 0.043 0.000 1.324 430 H CB -1.001 28.784 29.762 0.037 0.000 1.446 430 H HN 0.762 nan 8.280 nan 0.000 0.537 431 F N 1.120 121.086 119.950 0.026 0.000 2.367 431 F HA 0.387 4.914 4.527 -0.000 0.000 0.298 431 F C 2.895 178.714 175.800 0.033 0.000 1.094 431 F CA 1.444 59.456 58.000 0.021 0.000 1.409 431 F CB -0.847 38.153 39.000 0.001 0.000 1.064 431 F HN 0.614 nan 8.300 nan 0.000 0.528 432 V N 0.206 120.140 119.914 0.032 0.000 2.788 432 V HA 0.211 4.331 4.120 -0.000 0.000 0.251 432 V C 2.492 178.629 176.094 0.071 0.000 1.068 432 V CA 2.067 64.388 62.300 0.036 0.000 1.090 432 V CB -0.899 30.926 31.823 0.003 0.000 0.710 432 V HN 0.845 nan 8.190 nan 0.000 0.467 433 L N -1.368 119.898 121.223 0.072 0.000 2.446 433 L HA 0.652 4.992 4.340 -0.000 0.000 0.219 433 L C 2.501 179.448 176.870 0.128 0.000 1.116 433 L CA 1.981 56.888 54.840 0.110 0.000 0.844 433 L CB -1.213 40.894 42.059 0.079 0.000 0.970 433 L HN 0.622 nan 8.230 nan 0.000 0.457 434 A N -1.493 121.379 122.820 0.088 0.000 1.984 434 A HA 0.312 4.632 4.320 -0.000 0.000 0.214 434 A C 2.354 179.977 177.584 0.065 0.000 1.173 434 A CA 1.501 53.576 52.037 0.064 0.000 0.673 434 A CB -0.725 18.299 19.000 0.039 0.000 0.830 434 A HN 1.292 nan 8.150 nan 0.000 0.453 435 F N -2.127 117.875 119.950 0.086 0.000 2.615 435 F HA 0.290 4.817 4.527 -0.000 0.000 0.297 435 F C 1.917 177.794 175.800 0.128 0.000 1.124 435 F CA 0.981 59.030 58.000 0.082 0.000 1.451 435 F CB -0.760 38.285 39.000 0.074 0.000 1.103 435 F HN 0.350 nan 8.300 nan 0.000 0.569 436 F N -0.006 119.945 119.950 0.002 0.000 2.446 436 F HA 0.195 4.722 4.527 -0.000 0.000 0.292 436 F C 2.407 178.208 175.800 0.002 0.000 1.096 436 F CA 1.184 59.185 58.000 0.003 0.000 1.438 436 F CB -0.839 38.164 39.000 0.006 0.000 1.107 436 F HN 0.176 nan 8.300 nan 0.000 0.546 437 F N 0.036 120.003 119.950 0.027 0.000 2.367 437 F HA 0.185 4.712 4.527 -0.000 0.000 0.298 437 F C 2.408 178.154 175.800 -0.090 0.000 1.094 437 F CA 1.414 59.378 58.000 -0.060 0.000 1.409 437 F CB -1.458 37.558 39.000 0.027 0.000 1.064 437 F HN 0.113 nan 8.300 nan 0.000 0.528 438 L N 0.395 121.585 121.223 -0.054 0.000 2.240 438 L HA 0.364 4.704 4.340 -0.000 0.000 0.211 438 L C 2.679 179.503 176.870 -0.077 0.000 1.106 438 L CA 1.897 56.706 54.840 -0.052 0.000 0.793 438 L CB -1.769 40.275 42.059 -0.025 0.000 0.927 438 L HN 0.754 nan 8.230 nan 0.000 0.446 439 V N -0.681 119.167 119.914 -0.110 0.000 2.871 439 V HA 0.191 4.311 4.120 -0.000 0.000 0.256 439 V C 2.508 178.496 176.094 -0.177 0.000 1.082 439 V CA 2.247 64.472 62.300 -0.125 0.000 1.105 439 V CB -0.910 30.839 31.823 -0.123 0.000 0.713 439 V HN 0.525 nan 8.190 nan 0.000 0.473 440 G N -1.851 106.800 108.800 -0.248 0.000 2.838 440 G HA2 0.190 4.149 3.960 -0.000 0.000 0.210 440 G HA3 0.190 4.149 3.960 -0.000 0.000 0.210 440 G C 1.126 175.944 174.900 -0.137 0.000 1.153 440 G CA 1.590 46.550 45.100 -0.235 0.000 0.778 440 G HN 0.858 nan 8.290 nan 0.000 0.539 441 H N -0.851 118.154 119.070 -0.108 0.000 2.399 441 H HA 0.451 5.007 4.556 -0.000 0.000 0.300 441 H C 2.678 177.978 175.328 -0.047 0.000 1.048 441 H CA 1.387 57.396 56.048 -0.066 0.000 1.370 441 H CB -0.536 29.194 29.762 -0.054 0.000 1.428 441 H HN 0.408 nan 8.280 nan 0.000 0.534 442 L N -0.796 120.398 121.223 -0.048 0.000 2.201 442 L HA 0.181 4.521 4.340 -0.000 0.000 0.212 442 L C 2.800 179.648 176.870 -0.035 0.000 1.105 442 L CA 2.336 57.158 54.840 -0.031 0.000 0.775 442 L CB -2.511 39.532 42.059 -0.028 0.000 0.913 442 L HN 1.032 nan 8.230 nan 0.000 0.440 443 W N -0.989 120.280 121.300 -0.050 0.000 2.518 443 W HA 0.192 4.852 4.660 -0.000 0.000 0.273 443 W C 2.362 178.856 176.519 -0.043 0.000 1.247 443 W CA 1.817 59.133 57.345 -0.048 0.000 1.288 443 W CB -1.288 28.135 29.460 -0.062 0.000 1.107 443 W HN 0.952 nan 8.180 nan 0.000 0.586 444 H N -0.941 118.101 119.070 -0.046 0.000 2.502 444 H HA 0.356 4.912 4.556 -0.000 0.000 0.283 444 H C 2.307 177.619 175.328 -0.027 0.000 1.015 444 H CA 1.856 57.881 56.048 -0.038 0.000 1.298 444 H CB -0.696 29.041 29.762 -0.042 0.000 1.411 444 H HN 0.671 nan 8.280 nan 0.000 0.556 445 A N 0.750 123.555 122.820 -0.025 0.000 2.015 445 A HA 0.173 4.493 4.320 -0.000 0.000 0.219 445 A C 2.879 180.447 177.584 -0.027 0.000 1.163 445 A CA 1.380 53.404 52.037 -0.021 0.000 0.646 445 A CB -0.851 18.140 19.000 -0.015 0.000 0.806 445 A HN 0.709 nan 8.150 nan 0.000 0.448 446 G N -1.460 107.324 108.800 -0.026 0.000 2.650 446 G HA2 0.142 4.102 3.960 -0.000 0.000 0.214 446 G HA3 0.142 4.102 3.960 -0.000 0.000 0.214 446 G C 1.466 176.352 174.900 -0.023 0.000 1.136 446 G CA 1.014 46.099 45.100 -0.026 0.000 0.789 446 G HN 0.724 nan 8.290 nan 0.000 0.536 447 R N 0.092 120.579 120.500 -0.022 0.000 2.276 447 R HA 0.620 4.960 4.340 -0.000 0.000 0.196 447 R C 2.366 178.656 176.300 -0.016 0.000 0.961 447 R CA 1.404 57.493 56.100 -0.018 0.000 1.024 447 R CB -0.550 29.739 30.300 -0.018 0.000 0.940 447 R HN 0.412 nan 8.270 nan 0.000 0.480 448 A N -0.006 122.803 122.820 -0.018 0.000 2.014 448 A HA 0.295 4.615 4.320 -0.000 0.000 0.210 448 A C 2.533 180.105 177.584 -0.021 0.000 1.188 448 A CA 1.033 53.061 52.037 -0.016 0.000 0.731 448 A CB -0.221 18.770 19.000 -0.016 0.000 0.858 448 A HN 0.593 nan 8.150 nan 0.000 0.464 449 R N -0.408 120.075 120.500 -0.028 0.000 2.240 449 R HA 0.510 4.849 4.340 -0.000 0.000 0.203 449 R C 1.442 177.727 176.300 -0.024 0.000 1.011 449 R CA 1.378 57.458 56.100 -0.033 0.000 1.007 449 R CB -1.054 29.220 30.300 -0.042 0.000 0.911 449 R HN 0.883 nan 8.270 nan 0.000 0.468 450 A N -0.986 121.823 122.820 -0.019 0.000 2.637 450 A HA 0.718 5.038 4.320 -0.000 0.000 0.293 450 A C 1.560 179.137 177.584 -0.011 0.000 1.216 450 A CA 0.484 52.511 52.037 -0.015 0.000 0.956 450 A CB 0.041 19.032 19.000 -0.015 0.000 1.174 450 A HN 0.634 nan 8.150 nan 0.000 0.525 451 A N -0.724 122.090 122.820 -0.010 0.000 1.984 451 A HA 0.567 4.887 4.320 -0.000 0.000 0.203 451 A C 2.015 179.597 177.584 -0.004 0.000 1.292 451 A CA 1.156 53.189 52.037 -0.006 0.000 0.782 451 A CB -0.420 18.576 19.000 -0.005 0.000 0.924 451 A HN 1.001 nan 8.150 nan 0.000 0.475 452 A N -0.832 121.986 122.820 -0.003 0.000 2.132 452 A HA 0.554 4.874 4.320 -0.000 0.000 0.213 452 A C 1.614 179.197 177.584 -0.002 0.000 1.154 452 A CA 1.258 53.295 52.037 -0.000 0.000 0.753 452 A CB -0.249 18.753 19.000 0.003 0.000 0.826 452 A HN 1.079 nan 8.150 nan 0.000 0.469 453 A N -1.757 121.060 122.820 -0.005 0.000 2.606 453 A HA 0.586 4.906 4.320 -0.000 0.000 0.290 453 A C 1.070 178.650 177.584 -0.007 0.000 1.174 453 A CA 0.838 52.872 52.037 -0.006 0.000 0.958 453 A CB -0.115 18.880 19.000 -0.009 0.000 1.194 453 A HN 0.824 nan 8.150 nan 0.000 0.526 454 G N -1.735 107.061 108.800 -0.006 0.000 3.962 454 G HA2 0.511 4.471 3.960 -0.000 0.000 0.147 454 G HA3 0.511 4.471 3.960 -0.000 0.000 0.147 454 G C 0.487 175.384 174.900 -0.005 0.000 1.294 454 G CA 0.550 45.647 45.100 -0.006 0.000 1.011 454 G HN 1.788 nan 8.290 nan 0.000 0.432 455 F N 0.178 120.125 119.950 -0.005 0.000 2.135 455 F HA 0.397 4.924 4.527 -0.000 0.000 0.500 455 F C 0.290 176.088 175.800 -0.004 0.000 1.270 455 F CA 0.267 58.264 58.000 -0.004 0.000 1.604 455 F CB -1.498 37.500 39.000 -0.003 0.000 2.638 455 F HN 1.662 nan 8.300 nan 0.000 0.715 1077 ? N 0.000 9999.000 9999.000 -0.007 0.000 0.000 1077 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 1077 ? CA 0.000 9999.000 9999.000 0.002 0.000 0.000 1077 ? CB 0.000 9999.010 9999.000 0.014 0.000 0.000 1077 ? HN 0.000 nan 9999.000 nan 0.000 0.000