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 3lrt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIIALRSSL KLAARIAEEL KTEPVMPDER RFPDGELYLR YDEDLTGHNI DATA SEQUENCE FIIGNTHSDA EVMEMILTLS AIQDYRTKSV NIIAPYYGYA RQHQRYKNGE DATA SEQUENCE PISSQILTEI YSSYSNSIAT VDIHDEKTLS YSKVKFSDLH ANDAIVRYYK DATA SEQUENCE NVDVDYVVSP DDGGLARVAD ISAKLGKKHF FIEKKRIDDR TVEMKVPNVD DATA SEQUENCE VNGKKLLIVD DIISTGGTIA KSSGLLREKG ASKIYVSAVH GLFVNGSENK DATA SEQUENCE ILQNADEIHV TDTVESKFSD ISVYQEVCNY IRDIDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.438 55.300 0.230 0.000 0.988 1 M CB 0.000 32.734 32.600 0.224 0.000 1.302 2 K N 3.282 123.750 120.400 0.113 0.000 2.345 2 K HA 0.633 4.947 4.320 -0.009 0.000 0.255 2 K C -1.268 175.401 176.600 0.114 0.000 0.934 2 K CA -0.497 55.790 56.287 -0.001 0.000 0.801 2 K CB 2.359 34.777 32.500 -0.138 0.000 1.137 2 K HN 0.723 nan 8.250 nan 0.000 0.424 3 I N 4.709 125.322 120.570 0.072 0.000 2.321 3 I HA 0.366 4.531 4.170 -0.009 0.000 0.291 3 I C 0.418 176.569 176.117 0.057 0.000 0.998 3 I CA -0.662 60.698 61.300 0.101 0.000 1.227 3 I CB 0.857 38.894 38.000 0.062 0.000 1.368 3 I HN 0.414 nan 8.210 nan 0.000 0.466 4 I N 5.332 125.935 120.570 0.055 0.000 2.331 4 I HA 0.378 4.543 4.170 -0.009 0.000 0.292 4 I C 0.417 176.582 176.117 0.081 0.000 0.998 4 I CA -0.494 60.832 61.300 0.043 0.000 1.267 4 I CB 1.735 39.693 38.000 -0.069 0.000 1.386 4 I HN 0.617 nan 8.210 nan 0.000 0.476 5 A N 8.324 131.206 122.820 0.103 0.000 2.273 5 A HA 0.635 4.949 4.320 -0.009 0.000 0.320 5 A C -0.317 177.328 177.584 0.101 0.000 1.358 5 A CA -0.500 51.590 52.037 0.089 0.000 0.910 5 A CB 0.350 19.391 19.000 0.069 0.000 1.159 5 A HN 0.676 nan 8.150 nan 0.000 0.526 6 L N 1.827 123.106 121.223 0.093 0.000 2.456 6 L HA 0.346 4.681 4.340 -0.009 0.000 0.257 6 L C 2.072 178.982 176.870 0.065 0.000 1.162 6 L CA -0.630 54.263 54.840 0.088 0.000 0.808 6 L CB 0.566 42.672 42.059 0.078 0.000 1.136 6 L HN 0.982 nan 8.230 nan 0.000 0.466 7 R N 0.522 121.054 120.500 0.053 0.000 2.103 7 R HA -0.197 4.137 4.340 -0.009 0.000 0.242 7 R C 2.155 178.486 176.300 0.053 0.000 1.142 7 R CA 2.123 58.248 56.100 0.043 0.000 0.960 7 R CB -0.159 30.159 30.300 0.031 0.000 0.858 7 R HN 0.864 nan 8.270 nan 0.000 0.439 8 S N -1.231 114.507 115.700 0.063 0.000 2.474 8 S HA 0.004 4.469 4.470 -0.009 0.000 0.235 8 S C 1.242 175.891 174.600 0.081 0.000 0.997 8 S CA 1.051 59.297 58.200 0.077 0.000 0.949 8 S CB 0.383 63.639 63.200 0.094 0.000 0.766 8 S HN 0.224 nan 8.310 nan 0.000 0.517 9 S N 0.654 116.399 115.700 0.075 0.000 2.754 9 S HA 0.444 4.908 4.470 -0.009 0.000 0.247 9 S C 1.068 175.707 174.600 0.065 0.000 1.031 9 S CA -0.454 57.793 58.200 0.078 0.000 1.014 9 S CB -0.021 63.229 63.200 0.084 0.000 0.918 9 S HN 0.346 nan 8.310 nan 0.000 0.519 10 L N 0.944 122.200 121.223 0.055 0.000 2.013 10 L HA -0.208 4.127 4.340 -0.009 0.000 0.212 10 L C 2.593 179.485 176.870 0.037 0.000 1.073 10 L CA 1.409 56.276 54.840 0.043 0.000 0.753 10 L CB -0.430 41.650 42.059 0.034 0.000 0.890 10 L HN 0.248 nan 8.230 nan 0.000 0.432 11 K N 0.535 120.958 120.400 0.038 0.000 1.985 11 K HA -0.203 4.112 4.320 -0.009 0.000 0.210 11 K C 1.945 178.563 176.600 0.030 0.000 1.047 11 K CA 1.494 57.798 56.287 0.028 0.000 0.932 11 K CB -0.603 31.917 32.500 0.033 0.000 0.716 11 K HN 0.055 nan 8.250 nan 0.000 0.439 12 L N 0.548 121.803 121.223 0.053 0.000 2.046 12 L HA 0.016 4.350 4.340 -0.009 0.000 0.208 12 L C 2.091 179.000 176.870 0.066 0.000 1.077 12 L CA 2.272 57.154 54.840 0.070 0.000 0.747 12 L CB -1.103 41.011 42.059 0.093 0.000 0.896 12 L HN 0.250 nan 8.230 nan 0.000 0.432 13 A N -0.503 122.354 122.820 0.061 0.000 1.933 13 A HA -0.082 4.233 4.320 -0.009 0.000 0.218 13 A C 2.445 180.051 177.584 0.036 0.000 1.175 13 A CA 1.767 53.838 52.037 0.057 0.000 0.628 13 A CB -1.115 17.922 19.000 0.061 0.000 0.814 13 A HN 0.592 nan 8.150 nan 0.000 0.444 14 A N -0.164 122.670 122.820 0.022 0.000 1.898 14 A HA -0.141 4.174 4.320 -0.009 0.000 0.216 14 A C 2.235 179.804 177.584 -0.025 0.000 1.181 14 A CA 1.469 53.506 52.037 0.001 0.000 0.620 14 A CB -0.441 18.556 19.000 -0.005 0.000 0.819 14 A HN 0.546 nan 8.150 nan 0.000 0.442 15 R N -0.597 119.879 120.500 -0.041 0.000 2.081 15 R HA -0.047 4.287 4.340 -0.009 0.000 0.235 15 R C 1.982 178.247 176.300 -0.058 0.000 1.131 15 R CA 1.580 57.606 56.100 -0.125 0.000 0.960 15 R CB -0.481 29.710 30.300 -0.182 0.000 0.856 15 R HN 0.570 nan 8.270 nan 0.000 0.436 16 I N 0.472 121.070 120.570 0.047 0.000 2.142 16 I HA -0.266 3.898 4.170 -0.009 0.000 0.240 16 I C 2.620 178.760 176.117 0.038 0.000 1.078 16 I CA 1.296 62.653 61.300 0.094 0.000 1.343 16 I CB -0.414 37.636 38.000 0.082 0.000 1.046 16 I HN 0.196 nan 8.210 nan 0.000 0.405 17 A N 0.430 123.259 122.820 0.015 0.000 1.908 17 A HA -0.260 4.055 4.320 -0.009 0.000 0.218 17 A C 2.189 179.769 177.584 -0.005 0.000 1.181 17 A CA 1.950 53.988 52.037 0.002 0.000 0.627 17 A CB -0.672 18.330 19.000 0.004 0.000 0.818 17 A HN 0.477 nan 8.150 nan 0.000 0.445 18 E N -0.980 119.209 120.200 -0.018 0.000 2.110 18 E HA -0.212 4.132 4.350 -0.009 0.000 0.193 18 E C 2.050 178.641 176.600 -0.015 0.000 0.988 18 E CA 1.241 57.623 56.400 -0.029 0.000 0.804 18 E CB -0.095 29.570 29.700 -0.059 0.000 0.745 18 E HN 0.711 nan 8.360 nan 0.000 0.458 19 E N 0.955 121.158 120.200 0.005 0.000 2.106 19 E HA -0.119 4.226 4.350 -0.009 0.000 0.192 19 E C 1.464 178.091 176.600 0.044 0.000 0.984 19 E CA 0.878 57.316 56.400 0.063 0.000 0.806 19 E CB 0.022 29.847 29.700 0.208 0.000 0.750 19 E HN 0.200 nan 8.360 nan 0.000 0.458 20 L N 0.501 121.737 121.223 0.022 0.000 2.629 20 L HA 0.164 4.498 4.340 -0.009 0.000 0.230 20 L C -0.043 176.825 176.870 -0.004 0.000 1.151 20 L CA -0.145 54.694 54.840 -0.002 0.000 0.924 20 L CB -0.051 41.989 42.059 -0.032 0.000 1.137 20 L HN -0.038 nan 8.230 nan 0.000 0.457 21 K N 0.316 120.715 120.400 -0.000 0.000 3.150 21 K HA -0.179 4.136 4.320 -0.009 0.000 0.267 21 K C 0.093 176.691 176.600 -0.004 0.000 1.028 21 K CA 0.767 57.053 56.287 -0.002 0.000 0.753 21 K CB -2.289 30.212 32.500 0.001 0.000 1.288 21 K HN 0.381 nan 8.250 nan 0.000 0.473 22 T N -0.845 113.704 114.554 -0.007 0.000 2.841 22 T HA 0.297 4.641 4.350 -0.009 0.000 0.296 22 T C -1.219 173.475 174.700 -0.011 0.000 1.166 22 T CA -0.726 61.368 62.100 -0.010 0.000 1.007 22 T CB 2.005 70.868 68.868 -0.009 0.000 1.253 22 T HN 0.293 nan 8.240 nan 0.000 0.511 23 E N 2.022 122.212 120.200 -0.017 0.000 2.344 23 E HA 0.273 4.618 4.350 -0.009 0.000 0.270 23 E C -2.277 174.323 176.600 -0.001 0.000 1.021 23 E CA -1.845 54.548 56.400 -0.012 0.000 0.887 23 E CB 0.714 30.402 29.700 -0.021 0.000 0.997 23 E HN 0.190 nan 8.360 nan 0.000 0.429 24 P HA 0.081 nan 4.420 nan 0.000 0.274 24 P C -0.914 176.407 177.300 0.034 0.000 1.470 24 P CA -0.294 62.820 63.100 0.023 0.000 1.001 24 P CB 0.582 32.295 31.700 0.021 0.000 1.332 25 V N 5.412 125.352 119.914 0.043 0.000 2.421 25 V HA 0.063 4.177 4.120 -0.009 0.000 0.271 25 V C 0.806 176.979 176.094 0.132 0.000 1.031 25 V CA 0.597 62.941 62.300 0.073 0.000 1.032 25 V CB -0.586 31.277 31.823 0.066 0.000 1.009 25 V HN 0.462 nan 8.190 nan 0.000 0.477 26 M N 8.246 127.905 119.600 0.099 0.000 2.478 26 M HA 0.500 4.975 4.480 -0.009 0.000 0.327 26 M C -2.329 173.974 176.300 0.006 0.000 1.187 26 M CA -1.741 53.608 55.300 0.083 0.000 1.022 26 M CB 1.890 34.507 32.600 0.028 0.000 1.629 26 M HN 0.351 nan 8.290 nan 0.000 0.461 27 P HA 0.164 nan 4.420 nan 0.000 0.279 27 P C -1.289 175.850 177.300 -0.268 0.000 1.252 27 P CA -0.359 62.422 63.100 -0.532 0.000 0.811 27 P CB 0.644 31.871 31.700 -0.789 0.000 1.035 28 D N 1.072 121.321 120.400 -0.252 0.000 2.351 28 D HA 0.164 4.798 4.640 -0.009 0.000 0.251 28 D C 0.051 176.277 176.300 -0.123 0.000 1.137 28 D CA 0.711 54.643 54.000 -0.113 0.000 0.879 28 D CB 1.001 41.787 40.800 -0.023 0.000 1.181 28 D HN 0.436 nan 8.370 nan 0.000 0.448 29 E N 2.401 122.564 120.200 -0.061 0.000 2.308 29 E HA 0.474 4.818 4.350 -0.009 0.000 0.275 29 E C -0.989 175.600 176.600 -0.018 0.000 0.890 29 E CA -0.841 55.528 56.400 -0.052 0.000 0.754 29 E CB 1.930 31.582 29.700 -0.080 0.000 1.207 29 E HN 0.505 nan 8.360 nan 0.000 0.426 30 R N 2.245 122.736 120.500 -0.015 0.000 2.733 30 R HA 0.562 4.897 4.340 -0.009 0.000 0.272 30 R C -1.159 175.062 176.300 -0.130 0.000 1.029 30 R CA -1.183 54.868 56.100 -0.082 0.000 0.888 30 R CB 1.002 31.219 30.300 -0.138 0.000 1.251 30 R HN 0.269 nan 8.270 nan 0.000 0.464 31 R N 0.980 121.408 120.500 -0.121 0.000 2.407 31 R HA 0.384 4.718 4.340 -0.009 0.000 0.303 31 R C -0.548 175.680 176.300 -0.121 0.000 0.981 31 R CA -0.711 55.335 56.100 -0.090 0.000 0.905 31 R CB 0.597 30.891 30.300 -0.010 0.000 1.099 31 R HN 0.380 nan 8.270 nan 0.000 0.459 32 F N 2.845 122.809 119.950 0.024 0.000 2.485 32 F HA 0.142 4.668 4.527 -0.001 0.000 0.327 32 F C -0.731 175.067 175.800 -0.003 0.000 1.203 32 F CA -1.433 56.565 58.000 -0.003 0.000 1.295 32 F CB -0.151 38.851 39.000 0.004 0.000 1.191 32 F HN 0.389 nan 8.300 nan 0.000 0.588 33 P HA -0.180 nan 4.420 nan 0.000 0.217 33 P C 0.700 178.053 177.300 0.089 0.000 1.148 33 P CA 1.607 64.770 63.100 0.105 0.000 0.828 33 P CB -0.073 31.673 31.700 0.077 0.000 0.783 34 D N -2.083 118.379 120.400 0.103 0.000 2.363 34 D HA 0.066 4.701 4.640 -0.009 0.000 0.226 34 D C 1.420 177.768 176.300 0.080 0.000 1.020 34 D CA 0.770 54.811 54.000 0.068 0.000 0.892 34 D CB -0.905 39.917 40.800 0.036 0.000 0.900 34 D HN 0.249 nan 8.370 nan 0.000 0.531 35 G N -0.254 108.612 108.800 0.110 0.000 2.176 35 G HA2 -0.277 3.678 3.960 -0.009 0.000 0.232 35 G HA3 -0.277 3.678 3.960 -0.009 0.000 0.232 35 G C -0.015 174.954 174.900 0.115 0.000 0.986 35 G CA -0.035 45.119 45.100 0.090 0.000 0.643 35 G HN 0.449 nan 8.290 nan 0.000 0.522 36 E N -0.107 120.203 120.200 0.183 0.000 2.383 36 E HA 0.447 4.791 4.350 -0.009 0.000 0.264 36 E C 0.080 176.827 176.600 0.246 0.000 1.050 36 E CA -0.616 55.916 56.400 0.219 0.000 0.896 36 E CB 1.329 31.182 29.700 0.254 0.000 0.982 36 E HN 0.241 nan 8.360 nan 0.000 0.424 37 L N 3.636 124.958 121.223 0.164 0.000 2.326 37 L HA 0.220 4.554 4.340 -0.009 0.000 0.278 37 L C -1.232 175.706 176.870 0.113 0.000 1.092 37 L CA -0.106 54.785 54.840 0.085 0.000 0.810 37 L CB 0.337 42.422 42.059 0.045 0.000 1.153 37 L HN 0.432 nan 8.230 nan 0.000 0.439 38 Y N 5.327 125.520 120.300 -0.178 0.000 2.393 38 Y HA 0.734 5.277 4.550 -0.012 0.000 0.341 38 Y C -1.457 174.349 175.900 -0.158 0.000 0.988 38 Y CA -0.852 57.122 58.100 -0.211 0.000 1.078 38 Y CB 1.254 39.345 38.460 -0.615 0.000 1.203 38 Y HN 0.569 nan 8.280 nan 0.000 0.453 39 L N 6.304 127.033 121.223 -0.822 0.000 2.393 39 L HA 0.689 5.023 4.340 -0.009 0.000 0.260 39 L C -1.050 175.306 176.870 -0.857 0.000 1.002 39 L CA -1.138 53.302 54.840 -0.668 0.000 0.818 39 L CB 2.688 44.541 42.059 -0.343 0.000 1.369 39 L HN 0.634 nan 8.230 nan 0.000 0.412 40 R N 1.108 121.233 120.500 -0.626 0.000 2.535 40 R HA 0.418 4.752 4.340 -0.009 0.000 0.274 40 R C -2.146 173.906 176.300 -0.412 0.000 1.090 40 R CA -0.612 55.259 56.100 -0.381 0.000 0.930 40 R CB 1.776 31.983 30.300 -0.155 0.000 1.223 40 R HN 0.520 nan 8.270 nan 0.000 0.441 41 Y N 3.467 123.778 120.300 0.020 0.000 2.712 41 Y HA 0.135 4.684 4.550 -0.002 0.000 0.328 41 Y C 0.499 176.477 175.900 0.130 0.000 0.995 41 Y CA -0.733 57.406 58.100 0.065 0.000 1.283 41 Y CB 1.319 39.831 38.460 0.086 0.000 1.092 41 Y HN 0.689 nan 8.280 nan 0.000 0.519 42 D N -0.678 119.828 120.400 0.177 0.000 2.347 42 D HA -0.051 4.584 4.640 -0.009 0.000 0.213 42 D C -0.090 176.291 176.300 0.135 0.000 0.985 42 D CA 0.292 54.393 54.000 0.169 0.000 0.879 42 D CB 0.075 40.936 40.800 0.101 0.000 0.919 42 D HN 0.344 nan 8.370 nan 0.000 0.526 43 E N 0.765 121.009 120.200 0.072 0.000 2.392 43 E HA 0.155 4.500 4.350 -0.009 0.000 0.264 43 E C -0.288 176.171 176.600 -0.235 0.000 1.024 43 E CA -0.177 56.196 56.400 -0.045 0.000 0.903 43 E CB 0.439 30.102 29.700 -0.062 0.000 0.963 43 E HN -0.004 nan 8.360 nan 0.000 0.432 44 D N 2.534 122.806 120.400 -0.214 0.000 2.338 44 D HA 0.039 4.673 4.640 -0.009 0.000 0.255 44 D C 0.051 176.097 176.300 -0.424 0.000 1.237 44 D CA 0.119 53.915 54.000 -0.339 0.000 0.883 44 D CB 0.500 41.267 40.800 -0.055 0.000 1.087 44 D HN 0.407 nan 8.370 nan 0.000 0.485 45 L N 2.604 123.329 121.223 -0.831 0.000 2.607 45 L HA 0.099 4.433 4.340 -0.009 0.000 0.228 45 L C 0.892 177.763 176.870 0.002 0.000 1.123 45 L CA -0.033 54.574 54.840 -0.388 0.000 0.890 45 L CB -0.029 41.755 42.059 -0.459 0.000 1.103 45 L HN 0.230 nan 8.230 nan 0.000 0.468 46 T N 0.874 115.443 114.554 0.025 0.000 2.908 46 T HA 0.216 4.560 4.350 -0.009 0.000 0.301 46 T C 1.286 176.000 174.700 0.025 0.000 1.019 46 T CA 1.054 63.218 62.100 0.106 0.000 1.152 46 T CB 0.888 69.829 68.868 0.121 0.000 0.966 46 T HN 0.591 nan 8.240 nan 0.000 0.540 47 G N 2.356 111.138 108.800 -0.029 0.000 2.184 47 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.264 47 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.264 47 G C -0.060 174.693 174.900 -0.246 0.000 0.975 47 G CA 0.249 45.260 45.100 -0.148 0.000 0.642 47 G HN 0.863 nan 8.290 nan 0.000 0.536 48 H N 0.289 119.341 119.070 -0.030 0.000 2.502 48 H HA 0.526 5.077 4.556 -0.009 0.000 0.338 48 H C 0.278 175.578 175.328 -0.047 0.000 1.155 48 H CA -0.700 55.331 56.048 -0.028 0.000 1.237 48 H CB 0.661 30.402 29.762 -0.036 0.000 1.534 48 H HN 0.102 nan 8.280 nan 0.000 0.523 49 N N 2.414 121.172 118.700 0.095 0.000 2.420 49 N HA 0.062 4.796 4.740 -0.009 0.000 0.262 49 N C -0.573 174.875 175.510 -0.104 0.000 1.144 49 N CA -0.034 52.989 53.050 -0.044 0.000 0.952 49 N CB 0.624 39.116 38.487 0.009 0.000 1.081 49 N HN 0.349 nan 8.380 nan 0.000 0.480 50 I N 3.075 123.488 120.570 -0.262 0.000 2.353 50 I HA 0.340 4.504 4.170 -0.009 0.000 0.293 50 I C -0.053 175.786 176.117 -0.464 0.000 0.992 50 I CA -0.550 60.621 61.300 -0.214 0.000 1.268 50 I CB -0.001 37.909 38.000 -0.151 0.000 1.387 50 I HN 0.222 nan 8.210 nan 0.000 0.478 51 F N 6.156 126.094 119.950 -0.021 0.000 2.434 51 F HA 0.486 5.006 4.527 -0.010 0.000 0.355 51 F C 0.339 176.131 175.800 -0.013 0.000 1.115 51 F CA -0.463 57.538 58.000 0.002 0.000 1.010 51 F CB 1.150 40.165 39.000 0.026 0.000 1.234 51 F HN 0.191 nan 8.300 nan 0.000 0.439 52 I N 5.209 125.829 120.570 0.084 0.000 2.304 52 I HA 0.322 4.487 4.170 -0.009 0.000 0.291 52 I C -0.352 175.804 176.117 0.065 0.000 1.018 52 I CA -0.279 61.040 61.300 0.032 0.000 1.260 52 I CB 0.841 38.818 38.000 -0.039 0.000 1.390 52 I HN 0.439 nan 8.210 nan 0.000 0.475 53 I N 6.131 126.747 120.570 0.076 0.000 2.354 53 I HA 0.654 4.818 4.170 -0.009 0.000 0.286 53 I C 0.326 176.481 176.117 0.063 0.000 1.007 53 I CA -0.278 61.069 61.300 0.080 0.000 1.167 53 I CB 1.537 39.594 38.000 0.095 0.000 1.320 53 I HN 0.694 nan 8.210 nan 0.000 0.458 54 G N 4.592 113.422 108.800 0.049 0.000 2.691 54 G HA2 0.262 4.216 3.960 -0.009 0.000 0.298 54 G HA3 0.262 4.216 3.960 -0.009 0.000 0.298 54 G C -1.326 173.599 174.900 0.042 0.000 1.471 54 G CA -0.703 44.425 45.100 0.047 0.000 0.912 54 G HN 0.390 nan 8.290 nan 0.000 0.553 55 N N 0.093 118.840 118.700 0.077 0.000 2.399 55 N HA 0.468 5.202 4.740 -0.009 0.000 0.250 55 N C 0.920 176.458 175.510 0.046 0.000 1.272 55 N CA 0.429 53.536 53.050 0.096 0.000 0.928 55 N CB 1.193 39.790 38.487 0.184 0.000 1.158 55 N HN 0.663 nan 8.380 nan 0.000 0.463 56 T N -3.624 110.938 114.554 0.014 0.000 3.533 56 T HA 0.158 4.503 4.350 -0.009 0.000 0.275 56 T C 0.373 175.118 174.700 0.076 0.000 1.000 56 T CA -0.342 61.752 62.100 -0.009 0.000 1.015 56 T CB -0.387 68.385 68.868 -0.160 0.000 1.153 56 T HN 0.628 nan 8.240 nan 0.000 0.504 57 H N 1.458 120.538 119.070 0.018 0.000 2.460 57 H HA 0.403 4.954 4.556 -0.008 0.000 0.297 57 H C 0.996 176.367 175.328 0.072 0.000 1.023 57 H CA 1.004 57.060 56.048 0.014 0.000 1.321 57 H CB 0.224 30.046 29.762 0.100 0.000 1.455 57 H HN 0.435 nan 8.280 nan 0.000 0.539 58 S N -0.080 115.501 115.700 -0.199 0.000 2.632 58 S HA 0.104 4.569 4.470 -0.009 0.000 0.271 58 S C 0.567 175.146 174.600 -0.035 0.000 1.260 58 S CA -0.291 57.774 58.200 -0.224 0.000 1.010 58 S CB 1.383 64.505 63.200 -0.130 0.000 0.965 58 S HN 0.317 nan 8.310 nan 0.000 0.534 59 D N 1.746 122.136 120.400 -0.018 0.000 2.133 59 D HA -0.089 4.545 4.640 -0.009 0.000 0.195 59 D C 2.167 178.480 176.300 0.021 0.000 0.997 59 D CA 2.010 56.023 54.000 0.021 0.000 0.840 59 D CB -0.866 39.943 40.800 0.014 0.000 0.947 59 D HN 0.723 nan 8.370 nan 0.000 0.452 60 A N 0.750 123.578 122.820 0.013 0.000 1.930 60 A HA -0.193 4.121 4.320 -0.009 0.000 0.217 60 A C 2.073 179.675 177.584 0.030 0.000 1.175 60 A CA 1.456 53.506 52.037 0.021 0.000 0.627 60 A CB -0.503 18.508 19.000 0.018 0.000 0.815 60 A HN 0.207 nan 8.150 nan 0.000 0.443 61 E N -0.365 119.857 120.200 0.036 0.000 2.110 61 E HA -0.116 4.228 4.350 -0.009 0.000 0.193 61 E C 1.971 178.605 176.600 0.056 0.000 0.988 61 E CA 1.233 57.662 56.400 0.048 0.000 0.804 61 E CB -0.238 29.500 29.700 0.063 0.000 0.745 61 E HN 0.410 nan 8.360 nan 0.000 0.458 62 V N 1.193 121.151 119.914 0.073 0.000 2.295 62 V HA -0.291 3.823 4.120 -0.009 0.000 0.246 62 V C 2.302 178.447 176.094 0.084 0.000 1.049 62 V CA 1.419 63.784 62.300 0.108 0.000 1.024 62 V CB -0.367 31.509 31.823 0.088 0.000 0.648 62 V HN 0.338 nan 8.190 nan 0.000 0.447 63 M N -0.374 119.255 119.600 0.049 0.000 2.108 63 M HA -0.186 4.288 4.480 -0.009 0.000 0.261 63 M C 2.157 178.477 176.300 0.034 0.000 1.066 63 M CA 1.646 56.966 55.300 0.034 0.000 1.107 63 M CB -1.301 31.315 32.600 0.027 0.000 1.356 63 M HN 0.446 nan 8.290 nan 0.000 0.406 64 E N -0.338 119.883 120.200 0.036 0.000 2.085 64 E HA -0.241 4.103 4.350 -0.009 0.000 0.194 64 E C 1.928 178.554 176.600 0.043 0.000 0.994 64 E CA 1.536 57.957 56.400 0.036 0.000 0.801 64 E CB -0.219 29.503 29.700 0.037 0.000 0.743 64 E HN 0.286 nan 8.360 nan 0.000 0.453 65 M N 0.605 120.228 119.600 0.038 0.000 2.099 65 M HA -0.101 4.374 4.480 -0.009 0.000 0.262 65 M C 1.896 178.221 176.300 0.042 0.000 1.067 65 M CA 1.503 56.811 55.300 0.013 0.000 1.124 65 M CB -0.116 32.445 32.600 -0.064 0.000 1.353 65 M HN 0.052 nan 8.290 nan 0.000 0.410 66 I N -0.450 120.168 120.570 0.080 0.000 2.163 66 I HA -0.340 3.825 4.170 -0.009 0.000 0.243 66 I C 2.169 178.254 176.117 -0.054 0.000 1.085 66 I CA 1.313 62.621 61.300 0.014 0.000 1.347 66 I CB -0.597 37.401 38.000 -0.002 0.000 1.044 66 I HN 0.318 nan 8.210 nan 0.000 0.408 67 L N -0.160 121.052 121.223 -0.018 0.000 2.141 67 L HA -0.156 4.178 4.340 -0.009 0.000 0.209 67 L C 2.572 179.448 176.870 0.011 0.000 1.094 67 L CA 1.284 56.111 54.840 -0.021 0.000 0.763 67 L CB -0.939 41.114 42.059 -0.011 0.000 0.908 67 L HN 0.281 nan 8.230 nan 0.000 0.437 68 T N 0.444 115.028 114.554 0.050 0.000 2.746 68 T HA -0.129 4.215 4.350 -0.009 0.000 0.267 68 T C 1.979 176.665 174.700 -0.023 0.000 1.039 68 T CA 1.081 63.234 62.100 0.088 0.000 1.142 68 T CB -0.155 68.762 68.868 0.082 0.000 0.866 68 T HN 0.210 nan 8.240 nan 0.000 0.444 69 L N 0.754 121.948 121.223 -0.049 0.000 2.275 69 L HA -0.040 4.294 4.340 -0.009 0.000 0.215 69 L C 2.728 179.537 176.870 -0.102 0.000 1.119 69 L CA 0.763 55.561 54.840 -0.070 0.000 0.790 69 L CB -0.377 41.637 42.059 -0.076 0.000 0.919 69 L HN 0.272 nan 8.230 nan 0.000 0.443 70 S N -0.366 115.262 115.700 -0.119 0.000 2.388 70 S HA -0.030 4.435 4.470 -0.009 0.000 0.223 70 S C 2.190 176.770 174.600 -0.034 0.000 1.034 70 S CA 0.860 59.002 58.200 -0.096 0.000 0.963 70 S CB 0.036 63.172 63.200 -0.107 0.000 0.827 70 S HN 0.387 nan 8.310 nan 0.000 0.481 71 A N 2.555 125.377 122.820 0.003 0.000 1.908 71 A HA -0.051 4.264 4.320 -0.009 0.000 0.218 71 A C 2.105 179.719 177.584 0.050 0.000 1.181 71 A CA 1.695 53.766 52.037 0.056 0.000 0.627 71 A CB -1.081 18.045 19.000 0.210 0.000 0.818 71 A HN 0.835 nan 8.150 nan 0.000 0.445 72 I N -3.063 117.521 120.570 0.023 0.000 3.001 72 I HA -0.171 3.993 4.170 -0.009 0.000 0.268 72 I C 1.722 177.886 176.117 0.077 0.000 1.267 72 I CA 1.345 62.689 61.300 0.072 0.000 1.472 72 I CB -0.600 37.380 38.000 -0.033 0.000 1.089 72 I HN 0.313 nan 8.210 nan 0.000 0.468 73 Q N 1.111 120.920 119.800 0.015 0.000 2.488 73 Q HA -0.164 4.171 4.340 -0.009 0.000 0.211 73 Q C 1.145 177.107 176.000 -0.063 0.000 0.967 73 Q CA 1.010 56.816 55.803 0.005 0.000 0.926 73 Q CB -0.203 28.545 28.738 0.017 0.000 0.992 73 Q HN 0.513 nan 8.270 nan 0.000 0.506 74 D N -0.667 119.625 120.400 -0.181 0.000 2.371 74 D HA -0.076 4.559 4.640 -0.009 0.000 0.221 74 D C -0.784 175.195 176.300 -0.536 0.000 0.986 74 D CA 0.580 54.343 54.000 -0.396 0.000 0.899 74 D CB 0.298 40.745 40.800 -0.588 0.000 0.902 74 D HN 0.088 nan 8.370 nan 0.000 0.530 75 Y N -0.508 119.801 120.300 0.015 0.000 2.485 75 Y HA 0.468 5.011 4.550 -0.011 0.000 0.345 75 Y C 0.369 176.275 175.900 0.010 0.000 0.998 75 Y CA -1.211 56.900 58.100 0.017 0.000 1.059 75 Y CB 1.222 39.695 38.460 0.022 0.000 1.234 75 Y HN -0.406 nan 8.280 nan 0.000 0.461 76 R N 2.281 122.883 120.500 0.170 0.000 2.893 76 R HA 0.151 4.486 4.340 -0.009 0.000 0.243 76 R C -0.235 176.112 176.300 0.078 0.000 1.481 76 R CA -0.187 55.967 56.100 0.090 0.000 1.250 76 R CB -0.679 29.656 30.300 0.059 0.000 1.213 76 R HN 0.813 nan 8.270 nan 0.000 0.609 77 T N -2.303 112.294 114.554 0.071 0.000 2.882 77 T HA 0.167 4.511 4.350 -0.009 0.000 0.287 77 T C 1.249 175.950 174.700 0.002 0.000 1.014 77 T CA -0.773 61.351 62.100 0.039 0.000 1.049 77 T CB 2.213 71.097 68.868 0.028 0.000 1.001 77 T HN 0.330 nan 8.240 nan 0.000 0.525 78 K N 0.520 120.909 120.400 -0.018 0.000 2.116 78 K HA 0.033 4.347 4.320 -0.009 0.000 0.203 78 K C 0.583 177.154 176.600 -0.048 0.000 1.052 78 K CA 0.860 57.127 56.287 -0.034 0.000 0.952 78 K CB -0.002 32.474 32.500 -0.040 0.000 0.729 78 K HN 0.864 nan 8.250 nan 0.000 0.446 79 S N -1.433 114.221 115.700 -0.077 0.000 2.587 79 S HA 0.438 4.903 4.470 -0.009 0.000 0.269 79 S C -1.170 173.333 174.600 -0.161 0.000 1.154 79 S CA -1.140 56.992 58.200 -0.112 0.000 0.824 79 S CB 2.222 65.339 63.200 -0.138 0.000 1.118 79 S HN -0.154 nan 8.310 nan 0.000 0.462 80 V N 2.430 122.254 119.914 -0.151 0.000 2.483 80 V HA 0.584 4.698 4.120 -0.009 0.000 0.297 80 V C -1.117 174.868 176.094 -0.181 0.000 1.027 80 V CA -0.640 61.563 62.300 -0.162 0.000 0.855 80 V CB 1.570 33.350 31.823 -0.071 0.000 0.995 80 V HN 0.920 nan 8.190 nan 0.000 0.424 81 N N 5.405 123.946 118.700 -0.265 0.000 2.448 81 N HA 0.535 5.270 4.740 -0.009 0.000 0.279 81 N C -0.970 174.512 175.510 -0.048 0.000 1.025 81 N CA -0.388 52.550 53.050 -0.187 0.000 0.898 81 N CB 2.805 41.057 38.487 -0.391 0.000 1.303 81 N HN 0.505 nan 8.380 nan 0.000 0.495 82 I N 2.737 123.298 120.570 -0.015 0.000 2.395 82 I HA 0.337 4.501 4.170 -0.009 0.000 0.289 82 I C 0.139 176.277 176.117 0.034 0.000 1.023 82 I CA -0.300 60.986 61.300 -0.024 0.000 1.350 82 I CB 0.855 38.787 38.000 -0.113 0.000 1.409 82 I HN 0.293 nan 8.210 nan 0.000 0.507 83 I N 6.408 127.019 120.570 0.068 0.000 2.420 83 I HA 0.396 4.561 4.170 -0.009 0.000 0.282 83 I C -0.051 176.095 176.117 0.049 0.000 1.019 83 I CA -0.385 60.959 61.300 0.073 0.000 1.130 83 I CB 1.620 39.709 38.000 0.149 0.000 1.262 83 I HN 0.583 nan 8.210 nan 0.000 0.454 84 A N 8.181 131.033 122.820 0.054 0.000 2.412 84 A HA 0.590 4.905 4.320 -0.009 0.000 0.334 84 A C -2.017 175.652 177.584 0.140 0.000 1.419 84 A CA -1.510 50.585 52.037 0.096 0.000 0.930 84 A CB 0.275 19.370 19.000 0.159 0.000 1.149 84 A HN 0.425 nan 8.150 nan 0.000 0.515 85 P HA -0.177 nan 4.420 nan 0.000 0.215 85 P C -0.027 177.441 177.300 0.280 0.000 1.157 85 P CA 1.474 64.686 63.100 0.187 0.000 0.874 85 P CB 0.034 31.841 31.700 0.178 0.000 0.790 86 Y N -0.847 119.497 120.300 0.073 0.000 2.328 86 Y HA 0.414 4.957 4.550 -0.011 0.000 0.337 86 Y C -0.980 174.937 175.900 0.029 0.000 0.966 86 Y CA -2.068 55.965 58.100 -0.111 0.000 1.136 86 Y CB 0.248 38.579 38.460 -0.215 0.000 1.170 86 Y HN -0.164 nan 8.280 nan 0.000 0.470 87 Y N 5.805 125.763 120.300 -0.570 0.000 2.425 87 Y HA 0.502 5.047 4.550 -0.008 0.000 0.347 87 Y C 0.722 176.271 175.900 -0.585 0.000 0.976 87 Y CA -0.557 57.330 58.100 -0.355 0.000 1.190 87 Y CB 0.523 38.953 38.460 -0.051 0.000 1.136 87 Y HN 0.849 nan 8.280 nan 0.000 0.517 88 G N 3.483 111.951 108.800 -0.554 0.000 2.614 88 G HA2 0.072 4.026 3.960 -0.009 0.000 0.239 88 G HA3 0.072 4.026 3.960 -0.009 0.000 0.239 88 G C -0.647 174.217 174.900 -0.060 0.000 1.240 88 G CA 0.023 44.938 45.100 -0.308 0.000 0.842 88 G HN 0.948 nan 8.290 nan 0.000 0.584 89 Y N -1.327 118.935 120.300 -0.062 0.000 4.907 89 Y HA -0.327 4.216 4.550 -0.011 0.000 0.246 89 Y C 2.298 178.270 175.900 0.120 0.000 0.968 89 Y CA 0.931 59.048 58.100 0.028 0.000 1.961 89 Y CB -1.626 36.837 38.460 0.006 0.000 1.487 89 Y HN 0.727 nan 8.280 nan 0.000 0.575 90 A N 0.150 123.102 122.820 0.221 0.000 2.070 90 A HA -0.150 4.164 4.320 -0.009 0.000 0.220 90 A C 2.170 179.986 177.584 0.387 0.000 1.159 90 A CA 1.568 53.807 52.037 0.336 0.000 0.656 90 A CB -0.358 18.819 19.000 0.295 0.000 0.800 90 A HN 0.545 nan 8.150 nan 0.000 0.453 91 R N -1.138 119.493 120.500 0.218 0.000 2.193 91 R HA -0.027 4.308 4.340 -0.009 0.000 0.213 91 R C 0.713 177.147 176.300 0.224 0.000 1.055 91 R CA 0.860 57.074 56.100 0.190 0.000 0.995 91 R CB -0.008 30.244 30.300 -0.080 0.000 0.893 91 R HN 0.486 nan 8.270 nan 0.000 0.459 92 Q N 0.776 120.726 119.800 0.250 0.000 2.901 92 Q HA 0.017 4.351 4.340 -0.009 0.000 0.265 92 Q C -0.337 175.821 176.000 0.263 0.000 1.263 92 Q CA -0.117 55.842 55.803 0.261 0.000 1.088 92 Q CB 0.128 29.021 28.738 0.260 0.000 1.339 92 Q HN 0.388 nan 8.270 nan 0.000 0.546 93 H N -0.045 119.225 119.070 0.334 0.000 2.594 93 H HA 0.324 4.874 4.556 -0.010 0.000 0.279 93 H C -0.265 175.196 175.328 0.222 0.000 1.042 93 H CA -0.121 56.117 56.048 0.318 0.000 1.177 93 H CB 0.270 30.202 29.762 0.283 0.000 1.524 93 H HN 0.455 nan 8.280 nan 0.000 0.537 94 Q N -0.611 119.105 119.800 -0.141 0.000 2.685 94 Q HA 0.423 4.758 4.340 -0.009 0.000 0.301 94 Q C -1.220 174.553 176.000 -0.377 0.000 0.924 94 Q CA -1.319 54.347 55.803 -0.228 0.000 0.755 94 Q CB 1.429 29.962 28.738 -0.343 0.000 1.470 94 Q HN 0.147 nan 8.270 nan 0.000 0.434 95 R N 0.516 120.843 120.500 -0.289 0.000 2.265 95 R HA 0.269 4.603 4.340 -0.009 0.000 0.314 95 R C -0.469 175.644 176.300 -0.312 0.000 1.053 95 R CA -0.123 55.859 56.100 -0.197 0.000 0.931 95 R CB 0.409 30.659 30.300 -0.085 0.000 1.024 95 R HN 0.612 nan 8.270 nan 0.000 0.457 96 Y N 1.152 121.443 120.300 -0.015 0.000 2.497 96 Y HA 0.198 4.742 4.550 -0.010 0.000 0.265 96 Y C 0.299 176.198 175.900 -0.002 0.000 1.111 96 Y CA 0.341 58.434 58.100 -0.011 0.000 1.288 96 Y CB 0.674 39.123 38.460 -0.019 0.000 1.082 96 Y HN 0.231 nan 8.280 nan 0.000 0.536 97 K N 0.831 121.303 120.400 0.120 0.000 2.512 97 K HA 0.206 4.520 4.320 -0.009 0.000 0.263 97 K C -0.992 175.629 176.600 0.036 0.000 0.966 97 K CA -1.151 55.178 56.287 0.070 0.000 0.851 97 K CB 1.497 34.039 32.500 0.069 0.000 1.395 97 K HN -0.046 nan 8.250 nan 0.000 0.440 98 N N 0.385 119.099 118.700 0.023 0.000 2.407 98 N HA -0.013 4.722 4.740 -0.009 0.000 0.250 98 N C 0.654 176.171 175.510 0.012 0.000 1.236 98 N CA 1.207 54.264 53.050 0.011 0.000 0.879 98 N CB 0.745 39.236 38.487 0.008 0.000 1.088 98 N HN 0.822 nan 8.380 nan 0.000 0.450 99 G N 0.564 109.367 108.800 0.004 0.000 2.143 99 G HA2 -0.274 3.680 3.960 -0.009 0.000 0.249 99 G HA3 -0.274 3.680 3.960 -0.009 0.000 0.249 99 G C -0.240 174.665 174.900 0.008 0.000 0.981 99 G CA 0.244 45.346 45.100 0.003 0.000 0.665 99 G HN 0.746 nan 8.290 nan 0.000 0.528 100 E N 1.309 121.518 120.200 0.015 0.000 2.319 100 E HA 0.413 4.758 4.350 -0.009 0.000 0.268 100 E C -2.016 174.588 176.600 0.007 0.000 1.050 100 E CA -1.655 54.761 56.400 0.027 0.000 0.878 100 E CB 1.349 31.086 29.700 0.062 0.000 1.066 100 E HN 0.230 nan 8.360 nan 0.000 0.406 101 P HA 0.141 nan 4.420 nan 0.000 0.277 101 P C -0.439 176.854 177.300 -0.011 0.000 1.240 101 P CA 0.011 63.101 63.100 -0.017 0.000 0.798 101 P CB 0.681 32.369 31.700 -0.020 0.000 0.979 102 I N 1.992 122.528 120.570 -0.056 0.000 2.268 102 I HA 0.033 4.197 4.170 -0.009 0.000 0.290 102 I C 1.451 177.533 176.117 -0.058 0.000 1.125 102 I CA -0.078 61.188 61.300 -0.058 0.000 1.236 102 I CB -0.183 37.725 38.000 -0.154 0.000 1.469 102 I HN 0.260 nan 8.210 nan 0.000 0.512 103 S N 2.524 118.234 115.700 0.016 0.000 2.370 103 S HA -0.200 4.264 4.470 -0.009 0.000 0.226 103 S C 2.204 176.798 174.600 -0.010 0.000 1.033 103 S CA 1.878 60.054 58.200 -0.041 0.000 1.011 103 S CB -0.150 63.072 63.200 0.037 0.000 0.852 103 S HN 0.825 nan 8.310 nan 0.000 0.457 104 S N 1.395 117.192 115.700 0.162 0.000 2.423 104 S HA -0.167 4.297 4.470 -0.009 0.000 0.231 104 S C 1.907 176.646 174.600 0.232 0.000 1.014 104 S CA 1.146 59.520 58.200 0.292 0.000 0.965 104 S CB -0.397 63.093 63.200 0.484 0.000 0.785 104 S HN 0.607 nan 8.310 nan 0.000 0.495 105 Q N 0.720 120.474 119.800 -0.077 0.000 1.994 105 Q HA 0.003 4.337 4.340 -0.009 0.000 0.198 105 Q C 2.226 178.120 176.000 -0.177 0.000 0.976 105 Q CA 1.482 57.034 55.803 -0.418 0.000 0.828 105 Q CB -0.292 27.843 28.738 -1.005 0.000 0.894 105 Q HN 0.684 nan 8.270 nan 0.000 0.432 106 I N 0.472 120.933 120.570 -0.181 0.000 2.226 106 I HA -0.291 3.874 4.170 -0.009 0.000 0.245 106 I C 1.994 178.001 176.117 -0.182 0.000 1.100 106 I CA 0.952 62.157 61.300 -0.160 0.000 1.374 106 I CB 0.051 37.955 38.000 -0.159 0.000 1.057 106 I HN 0.309 nan 8.210 nan 0.000 0.413 107 L N -0.164 120.932 121.223 -0.212 0.000 2.056 107 L HA -0.204 4.130 4.340 -0.009 0.000 0.207 107 L C 2.481 179.133 176.870 -0.364 0.000 1.078 107 L CA 1.726 56.335 54.840 -0.385 0.000 0.749 107 L CB -0.966 40.884 42.059 -0.350 0.000 0.901 107 L HN 0.215 nan 8.230 nan 0.000 0.433 108 T N -0.780 113.801 114.554 0.045 0.000 2.788 108 T HA -0.173 4.171 4.350 -0.009 0.000 0.268 108 T C 1.710 176.483 174.700 0.122 0.000 1.044 108 T CA 1.282 63.544 62.100 0.270 0.000 1.139 108 T CB -0.165 68.999 68.868 0.493 0.000 0.867 108 T HN 0.395 nan 8.240 nan 0.000 0.454 109 E N 0.646 120.870 120.200 0.041 0.000 2.085 109 E HA -0.097 4.248 4.350 -0.009 0.000 0.194 109 E C 2.148 178.736 176.600 -0.021 0.000 0.994 109 E CA 1.026 57.431 56.400 0.009 0.000 0.801 109 E CB -0.319 29.364 29.700 -0.028 0.000 0.743 109 E HN 0.476 nan 8.360 nan 0.000 0.453 110 I N 0.314 120.828 120.570 -0.094 0.000 2.142 110 I HA -0.291 3.874 4.170 -0.009 0.000 0.240 110 I C 2.136 178.321 176.117 0.113 0.000 1.078 110 I CA 1.151 62.425 61.300 -0.043 0.000 1.343 110 I CB -0.314 37.570 38.000 -0.193 0.000 1.046 110 I HN 0.105 nan 8.210 nan 0.000 0.405 111 Y N 0.179 120.548 120.300 0.115 0.000 2.165 111 Y HA -0.255 4.288 4.550 -0.011 0.000 0.286 111 Y C 3.020 178.961 175.900 0.067 0.000 1.155 111 Y CA 1.341 59.500 58.100 0.098 0.000 1.164 111 Y CB -1.336 37.156 38.460 0.053 0.000 0.978 111 Y HN 0.144 nan 8.280 nan 0.000 0.513 112 S N -0.236 115.565 115.700 0.168 0.000 2.382 112 S HA -0.188 4.276 4.470 -0.009 0.000 0.228 112 S C 2.289 176.894 174.600 0.010 0.000 1.027 112 S CA 1.545 59.787 58.200 0.069 0.000 0.991 112 S CB -0.670 62.565 63.200 0.058 0.000 0.823 112 S HN 0.607 nan 8.310 nan 0.000 0.469 113 S N -0.748 114.923 115.700 -0.048 0.000 2.474 113 S HA -0.014 4.450 4.470 -0.009 0.000 0.235 113 S C 0.999 175.348 174.600 -0.419 0.000 0.997 113 S CA 0.596 58.636 58.200 -0.266 0.000 0.949 113 S CB -0.603 62.354 63.200 -0.405 0.000 0.766 113 S HN 0.712 nan 8.310 nan 0.000 0.517 114 Y N 2.245 122.563 120.300 0.030 0.000 2.612 114 Y HA 0.441 4.987 4.550 -0.006 0.000 0.250 114 Y C 0.907 176.812 175.900 0.008 0.000 1.175 114 Y CA -0.344 57.769 58.100 0.022 0.000 1.205 114 Y CB 0.384 38.867 38.460 0.038 0.000 1.201 114 Y HN 0.451 nan 8.280 nan 0.000 0.532 115 S N -1.802 113.953 115.700 0.091 0.000 2.685 115 S HA 0.400 4.864 4.470 -0.009 0.000 0.282 115 S C 0.090 174.689 174.600 -0.002 0.000 1.159 115 S CA -0.894 57.328 58.200 0.036 0.000 0.833 115 S CB 1.587 64.804 63.200 0.029 0.000 1.151 115 S HN 0.125 nan 8.310 nan 0.000 0.485 116 N N 0.575 119.260 118.700 -0.026 0.000 2.322 116 N HA 0.195 4.929 4.740 -0.009 0.000 0.181 116 N C -0.023 175.481 175.510 -0.011 0.000 1.088 116 N CA 0.736 53.770 53.050 -0.027 0.000 0.885 116 N CB 0.635 39.093 38.487 -0.048 0.000 1.013 116 N HN 0.872 nan 8.380 nan 0.000 0.472 117 S N -0.308 115.387 115.700 -0.009 0.000 2.567 117 S HA 0.623 5.087 4.470 -0.009 0.000 0.270 117 S C -1.228 173.369 174.600 -0.005 0.000 1.152 117 S CA -0.889 57.329 58.200 0.029 0.000 0.835 117 S CB 1.479 64.733 63.200 0.090 0.000 1.115 117 S HN -0.001 nan 8.310 nan 0.000 0.459 118 I N 0.964 121.502 120.570 -0.053 0.000 2.730 118 I HA 0.850 5.014 4.170 -0.009 0.000 0.298 118 I C -0.200 175.845 176.117 -0.120 0.000 1.089 118 I CA -0.975 60.178 61.300 -0.246 0.000 1.041 118 I CB 2.166 39.691 38.000 -0.792 0.000 1.235 118 I HN 1.066 nan 8.210 nan 0.000 0.423 119 A N 2.867 125.616 122.820 -0.118 0.000 2.539 119 A HA 0.903 5.217 4.320 -0.009 0.000 0.296 119 A C -0.843 176.723 177.584 -0.030 0.000 1.073 119 A CA -0.550 51.420 52.037 -0.110 0.000 0.700 119 A CB 2.300 20.939 19.000 -0.603 0.000 1.296 119 A HN 0.617 nan 8.150 nan 0.000 0.405 120 T N -0.524 114.038 114.554 0.013 0.000 2.816 120 T HA 0.587 4.932 4.350 -0.009 0.000 0.299 120 T C -1.635 173.050 174.700 -0.024 0.000 1.230 120 T CA -0.260 61.865 62.100 0.042 0.000 1.007 120 T CB 1.458 70.393 68.868 0.112 0.000 1.289 120 T HN 0.952 nan 8.240 nan 0.000 0.508 121 V N 3.458 123.421 119.914 0.082 0.000 2.370 121 V HA 0.372 4.487 4.120 -0.009 0.000 0.283 121 V C -0.414 175.791 176.094 0.185 0.000 1.023 121 V CA -0.521 61.820 62.300 0.069 0.000 0.857 121 V CB 1.250 33.139 31.823 0.111 0.000 0.985 121 V HN 1.084 nan 8.190 nan 0.000 0.443 122 D N 3.029 123.458 120.400 0.047 0.000 2.904 122 D HA -0.195 4.440 4.640 -0.009 0.000 0.231 122 D C 0.040 176.493 176.300 0.255 0.000 1.185 122 D CA 0.653 54.743 54.000 0.150 0.000 0.783 122 D CB -0.066 40.810 40.800 0.127 0.000 0.961 122 D HN 0.555 nan 8.370 nan 0.000 0.409 123 I N 0.518 121.144 120.570 0.093 0.000 2.813 123 I HA -0.132 4.033 4.170 -0.009 0.000 0.287 123 I C 2.174 178.358 176.117 0.112 0.000 1.196 123 I CA -0.048 61.297 61.300 0.076 0.000 1.421 123 I CB 0.769 38.697 38.000 -0.121 0.000 1.365 123 I HN 0.206 nan 8.210 nan 0.000 0.591 124 H N 4.736 123.853 119.070 0.078 0.000 2.387 124 H HA -0.033 4.518 4.556 -0.009 0.000 0.299 124 H C -0.135 175.195 175.328 0.004 0.000 1.090 124 H CA 1.791 57.888 56.048 0.082 0.000 1.332 124 H CB 0.152 29.990 29.762 0.126 0.000 1.386 124 H HN 0.577 nan 8.280 nan 0.000 0.516 125 D N -0.970 119.364 120.400 -0.110 0.000 2.970 125 D HA 0.039 4.673 4.640 -0.009 0.000 0.230 125 D C -0.128 176.004 176.300 -0.280 0.000 1.276 125 D CA -0.326 53.499 54.000 -0.292 0.000 0.910 125 D CB 1.269 41.759 40.800 -0.517 0.000 1.590 125 D HN 0.376 nan 8.370 nan 0.000 0.551 126 E N 1.769 121.810 120.200 -0.265 0.000 2.516 126 E HA -0.149 4.195 4.350 -0.009 0.000 0.199 126 E C 1.312 177.720 176.600 -0.321 0.000 1.069 126 E CA 0.268 56.500 56.400 -0.281 0.000 0.876 126 E CB 0.442 30.013 29.700 -0.216 0.000 0.843 126 E HN 0.217 nan 8.360 nan 0.000 0.530 127 K N 0.938 121.133 120.400 -0.341 0.000 2.074 127 K HA -0.169 4.145 4.320 -0.009 0.000 0.209 127 K C 1.840 178.127 176.600 -0.522 0.000 1.048 127 K CA 1.823 57.884 56.287 -0.378 0.000 0.926 127 K CB -0.629 31.671 32.500 -0.333 0.000 0.713 127 K HN -0.053 nan 8.250 nan 0.000 0.444 128 T N 1.540 115.864 114.554 -0.382 0.000 2.849 128 T HA -0.077 4.267 4.350 -0.009 0.000 0.270 128 T C 1.569 176.095 174.700 -0.290 0.000 1.066 128 T CA 1.365 63.314 62.100 -0.252 0.000 1.130 128 T CB -0.209 68.719 68.868 0.100 0.000 0.864 128 T HN 0.177 nan 8.240 nan 0.000 0.481 129 L N 0.799 121.728 121.223 -0.490 0.000 2.127 129 L HA -0.102 4.232 4.340 -0.009 0.000 0.211 129 L C 2.574 179.353 176.870 -0.152 0.000 1.089 129 L CA 0.995 55.534 54.840 -0.502 0.000 0.757 129 L CB -0.696 41.054 42.059 -0.515 0.000 0.899 129 L HN 0.199 nan 8.230 nan 0.000 0.434 130 S N -1.470 114.081 115.700 -0.249 0.000 2.555 130 S HA -0.062 4.402 4.470 -0.009 0.000 0.230 130 S C 1.410 175.995 174.600 -0.024 0.000 0.978 130 S CA 0.409 58.515 58.200 -0.157 0.000 0.934 130 S CB -0.189 62.879 63.200 -0.221 0.000 0.766 130 S HN 0.351 nan 8.310 nan 0.000 0.533 131 Y N 1.502 121.857 120.300 0.090 0.000 2.546 131 Y HA 0.322 4.866 4.550 -0.010 0.000 0.287 131 Y C 1.344 177.324 175.900 0.133 0.000 1.158 131 Y CA -0.928 57.238 58.100 0.109 0.000 1.307 131 Y CB -0.450 38.090 38.460 0.133 0.000 1.036 131 Y HN 0.106 nan 8.280 nan 0.000 0.532 132 S N 0.308 116.190 115.700 0.303 0.000 2.480 132 S HA 0.222 4.686 4.470 -0.009 0.000 0.286 132 S C 0.998 175.687 174.600 0.149 0.000 1.180 132 S CA -0.682 57.662 58.200 0.240 0.000 1.075 132 S CB 0.916 64.305 63.200 0.314 0.000 0.996 132 S HN 0.337 nan 8.310 nan 0.000 0.487 133 K N 2.428 122.887 120.400 0.099 0.000 2.103 133 K HA 0.006 4.320 4.320 -0.009 0.000 0.204 133 K C 0.986 177.619 176.600 0.055 0.000 1.052 133 K CA 1.060 57.383 56.287 0.061 0.000 0.945 133 K CB -0.429 32.089 32.500 0.030 0.000 0.722 133 K HN 0.631 nan 8.250 nan 0.000 0.443 134 V N 0.033 119.980 119.914 0.055 0.000 2.997 134 V HA 0.216 4.330 4.120 -0.009 0.000 0.311 134 V C 0.063 176.209 176.094 0.085 0.000 1.066 134 V CA -1.288 61.041 62.300 0.050 0.000 1.039 134 V CB 1.190 33.028 31.823 0.025 0.000 1.081 134 V HN 0.065 nan 8.190 nan 0.000 0.467 135 K N 1.952 122.403 120.400 0.086 0.000 2.472 135 K HA 0.132 4.446 4.320 -0.009 0.000 0.280 135 K C -0.954 175.759 176.600 0.187 0.000 1.028 135 K CA 0.058 56.419 56.287 0.123 0.000 1.045 135 K CB 0.009 32.575 32.500 0.110 0.000 0.902 135 K HN 0.801 nan 8.250 nan 0.000 0.478 136 F N 4.114 124.067 119.950 0.005 0.000 2.366 136 F HA 0.225 4.747 4.527 -0.009 0.000 0.366 136 F C -0.734 175.021 175.800 -0.075 0.000 1.096 136 F CA -0.946 57.029 58.000 -0.041 0.000 1.060 136 F CB 1.164 40.124 39.000 -0.067 0.000 1.282 136 F HN 0.441 nan 8.300 nan 0.000 0.450 137 S N 3.923 119.801 115.700 0.297 0.000 2.525 137 S HA 0.130 4.594 4.470 -0.009 0.000 0.278 137 S C -0.810 173.726 174.600 -0.107 0.000 1.234 137 S CA -0.542 57.682 58.200 0.041 0.000 1.058 137 S CB 1.399 64.616 63.200 0.028 0.000 0.983 137 S HN 0.604 nan 8.310 nan 0.000 0.495 138 D N 2.899 123.169 120.400 -0.217 0.000 2.473 138 D HA 0.341 4.976 4.640 -0.009 0.000 0.226 138 D C -0.295 175.679 176.300 -0.543 0.000 1.089 138 D CA -0.350 53.446 54.000 -0.341 0.000 0.883 138 D CB 0.174 40.784 40.800 -0.316 0.000 1.029 138 D HN 0.339 nan 8.370 nan 0.000 0.517 139 L N 3.121 124.067 121.223 -0.462 0.000 2.466 139 L HA 0.357 4.691 4.340 -0.009 0.000 0.257 139 L C 0.450 176.962 176.870 -0.597 0.000 1.189 139 L CA -0.491 54.084 54.840 -0.442 0.000 0.813 139 L CB 0.711 42.616 42.059 -0.257 0.000 1.118 139 L HN 0.387 nan 8.230 nan 0.000 0.471 140 H N 0.336 119.384 119.070 -0.037 0.000 2.600 140 H HA 0.286 4.837 4.556 -0.009 0.000 0.357 140 H C -0.035 175.272 175.328 -0.035 0.000 1.106 140 H CA -0.666 55.360 56.048 -0.036 0.000 1.193 140 H CB 2.127 31.865 29.762 -0.040 0.000 1.594 140 H HN 0.670 nan 8.280 nan 0.000 0.526 141 A N 2.586 125.453 122.820 0.079 0.000 2.251 141 A HA -0.053 4.262 4.320 -0.009 0.000 0.209 141 A C 1.437 179.040 177.584 0.032 0.000 1.187 141 A CA 0.034 52.087 52.037 0.027 0.000 0.823 141 A CB -0.273 18.717 19.000 -0.017 0.000 0.846 141 A HN 0.565 nan 8.150 nan 0.000 0.486 142 N N 1.534 120.260 118.700 0.045 0.000 2.037 142 N HA -0.178 4.556 4.740 -0.009 0.000 0.196 142 N C 0.918 176.441 175.510 0.022 0.000 1.034 142 N CA 1.938 54.997 53.050 0.015 0.000 0.861 142 N CB -0.315 38.161 38.487 -0.018 0.000 1.039 142 N HN 0.441 nan 8.380 nan 0.000 0.427 143 D N 0.117 120.529 120.400 0.020 0.000 2.178 143 D HA -0.011 4.623 4.640 -0.009 0.000 0.202 143 D C 1.771 178.085 176.300 0.023 0.000 0.974 143 D CA 1.066 55.075 54.000 0.014 0.000 0.841 143 D CB -0.363 40.437 40.800 0.000 0.000 0.953 143 D HN 0.290 nan 8.370 nan 0.000 0.478 144 A N 0.600 123.432 122.820 0.021 0.000 1.898 144 A HA -0.101 4.213 4.320 -0.009 0.000 0.216 144 A C 2.335 179.967 177.584 0.080 0.000 1.181 144 A CA 0.737 52.794 52.037 0.034 0.000 0.620 144 A CB -0.627 18.385 19.000 0.019 0.000 0.819 144 A HN 0.179 nan 8.150 nan 0.000 0.442 145 I N -0.415 120.211 120.570 0.092 0.000 2.226 145 I HA -0.213 3.952 4.170 -0.009 0.000 0.245 145 I C 2.327 178.592 176.117 0.247 0.000 1.100 145 I CA 1.066 62.474 61.300 0.181 0.000 1.374 145 I CB -0.332 37.755 38.000 0.144 0.000 1.057 145 I HN 0.147 nan 8.210 nan 0.000 0.413 146 V N 1.904 121.903 119.914 0.140 0.000 2.295 146 V HA -0.289 3.825 4.120 -0.009 0.000 0.246 146 V C 2.657 178.811 176.094 0.100 0.000 1.049 146 V CA 2.393 64.763 62.300 0.117 0.000 1.024 146 V CB -0.955 30.900 31.823 0.054 0.000 0.648 146 V HN 0.536 nan 8.190 nan 0.000 0.447 147 R N -0.428 120.115 120.500 0.071 0.000 2.105 147 R HA -0.246 4.089 4.340 -0.009 0.000 0.239 147 R C 2.311 178.619 176.300 0.014 0.000 1.135 147 R CA 2.271 58.392 56.100 0.034 0.000 0.967 147 R CB -0.983 29.332 30.300 0.025 0.000 0.861 147 R HN 0.535 nan 8.270 nan 0.000 0.442 148 Y N 0.841 121.089 120.300 -0.087 0.000 2.163 148 Y HA -0.183 4.361 4.550 -0.009 0.000 0.288 148 Y C 1.429 177.137 175.900 -0.321 0.000 1.136 148 Y CA 1.490 59.443 58.100 -0.245 0.000 1.147 148 Y CB -0.154 38.086 38.460 -0.366 0.000 0.987 148 Y HN -0.032 nan 8.280 nan 0.000 0.509 149 Y N 1.138 121.448 120.300 0.016 0.000 2.546 149 Y HA -0.024 4.520 4.550 -0.010 0.000 0.287 149 Y C 2.164 177.996 175.900 -0.113 0.000 1.158 149 Y CA 0.844 58.899 58.100 -0.075 0.000 1.307 149 Y CB -0.323 38.141 38.460 0.007 0.000 1.036 149 Y HN 0.214 nan 8.280 nan 0.000 0.532 150 K N -0.543 119.864 120.400 0.012 0.000 2.280 150 K HA -0.120 4.194 4.320 -0.009 0.000 0.202 150 K C 0.504 177.062 176.600 -0.070 0.000 1.047 150 K CA 1.536 57.813 56.287 -0.016 0.000 0.942 150 K CB -0.115 32.373 32.500 -0.019 0.000 0.739 150 K HN 0.134 nan 8.250 nan 0.000 0.457 151 N N 1.195 119.800 118.700 -0.158 0.000 2.279 151 N HA 0.119 4.854 4.740 -0.009 0.000 0.226 151 N C -1.130 174.251 175.510 -0.214 0.000 1.126 151 N CA 0.008 52.944 53.050 -0.190 0.000 0.846 151 N CB 1.071 39.412 38.487 -0.243 0.000 1.050 151 N HN -0.034 nan 8.380 nan 0.000 0.502 152 V N 0.313 120.132 119.914 -0.158 0.000 2.735 152 V HA 0.176 4.291 4.120 -0.009 0.000 0.310 152 V C -0.251 175.833 176.094 -0.017 0.000 1.061 152 V CA -1.091 61.132 62.300 -0.129 0.000 0.913 152 V CB 2.678 34.389 31.823 -0.186 0.000 1.005 152 V HN -0.049 nan 8.190 nan 0.000 0.428 153 D N 3.088 123.506 120.400 0.031 0.000 2.344 153 D HA 0.341 4.975 4.640 -0.009 0.000 0.253 153 D C -0.721 175.665 176.300 0.143 0.000 1.255 153 D CA 0.457 54.504 54.000 0.079 0.000 0.894 153 D CB 0.792 41.650 40.800 0.096 0.000 1.067 153 D HN 0.237 nan 8.370 nan 0.000 0.492 154 V N 4.609 124.582 119.914 0.099 0.000 2.656 154 V HA 0.230 4.345 4.120 -0.009 0.000 0.307 154 V C 0.553 176.674 176.094 0.046 0.000 1.051 154 V CA -0.712 61.657 62.300 0.116 0.000 0.893 154 V CB 2.134 34.001 31.823 0.072 0.000 0.999 154 V HN 0.445 nan 8.190 nan 0.000 0.426 155 D N 1.785 122.216 120.400 0.051 0.000 2.338 155 D HA 0.121 4.755 4.640 -0.009 0.000 0.224 155 D C -0.450 175.668 176.300 -0.304 0.000 0.967 155 D CA 1.421 55.352 54.000 -0.115 0.000 0.896 155 D CB 0.579 41.352 40.800 -0.046 0.000 1.028 155 D HN 0.514 nan 8.370 nan 0.000 0.493 156 Y N -0.012 120.351 120.300 0.104 0.000 2.492 156 Y HA 0.375 4.919 4.550 -0.010 0.000 0.346 156 Y C -0.197 175.706 175.900 0.006 0.000 0.997 156 Y CA -1.016 57.144 58.100 0.101 0.000 1.025 156 Y CB 2.119 40.714 38.460 0.226 0.000 1.263 156 Y HN -0.394 nan 8.280 nan 0.000 0.454 157 V N 3.714 123.711 119.914 0.139 0.000 2.539 157 V HA 0.616 4.730 4.120 -0.009 0.000 0.292 157 V C -0.509 175.513 176.094 -0.120 0.000 1.045 157 V CA -0.782 61.514 62.300 -0.007 0.000 0.945 157 V CB 1.400 33.211 31.823 -0.020 0.000 0.993 157 V HN 0.523 nan 8.190 nan 0.000 0.464 158 V N 2.792 122.566 119.914 -0.234 0.000 2.638 158 V HA 0.473 4.587 4.120 -0.009 0.000 0.306 158 V C -0.060 175.919 176.094 -0.191 0.000 1.052 158 V CA -0.445 61.601 62.300 -0.423 0.000 0.885 158 V CB 2.109 33.574 31.823 -0.597 0.000 0.999 158 V HN 0.870 nan 8.190 nan 0.000 0.424 159 S N 5.187 120.829 115.700 -0.096 0.000 2.480 159 S HA 0.480 4.944 4.470 -0.009 0.000 0.286 159 S C -1.461 173.158 174.600 0.031 0.000 1.180 159 S CA -1.497 56.694 58.200 -0.014 0.000 1.075 159 S CB 1.616 64.830 63.200 0.023 0.000 0.996 159 S HN 0.658 nan 8.310 nan 0.000 0.487 160 P HA 0.116 nan 4.420 nan 0.000 0.236 160 P C -0.416 176.933 177.300 0.082 0.000 1.177 160 P CA 0.597 63.724 63.100 0.045 0.000 0.773 160 P CB -0.183 31.530 31.700 0.021 0.000 0.878 161 D N -1.265 119.183 120.400 0.079 0.000 2.652 161 D HA 0.100 4.734 4.640 -0.009 0.000 0.285 161 D C -0.108 176.209 176.300 0.028 0.000 1.173 161 D CA -0.689 53.362 54.000 0.086 0.000 0.981 161 D CB -0.215 40.611 40.800 0.044 0.000 1.440 161 D HN -0.290 nan 8.370 nan 0.000 0.485 162 D N -1.327 119.047 120.400 -0.044 0.000 2.323 162 D HA 0.234 4.868 4.640 -0.009 0.000 0.239 162 D C 0.749 176.818 176.300 -0.385 0.000 1.129 162 D CA -0.311 53.422 54.000 -0.446 0.000 0.865 162 D CB -0.278 40.343 40.800 -0.299 0.000 0.913 162 D HN 0.474 nan 8.370 nan 0.000 0.517 163 G N -1.709 106.967 108.800 -0.206 0.000 2.820 163 G HA2 0.469 4.424 3.960 -0.009 0.000 0.291 163 G HA3 0.469 4.424 3.960 -0.009 0.000 0.291 163 G C 0.888 175.696 174.900 -0.153 0.000 1.323 163 G CA -0.472 44.528 45.100 -0.168 0.000 1.055 163 G HN 0.451 nan 8.290 nan 0.000 0.520 164 G N -1.330 107.390 108.800 -0.134 0.000 2.180 164 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.263 164 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.263 164 G C 1.279 176.100 174.900 -0.130 0.000 0.989 164 G CA 0.861 45.892 45.100 -0.114 0.000 0.692 164 G HN 0.590 nan 8.290 nan 0.000 0.526 165 L N -0.551 120.573 121.223 -0.165 0.000 2.046 165 L HA -0.074 4.260 4.340 -0.009 0.000 0.208 165 L C 3.301 180.078 176.870 -0.156 0.000 1.077 165 L CA 1.878 56.621 54.840 -0.161 0.000 0.747 165 L CB -0.944 40.994 42.059 -0.202 0.000 0.896 165 L HN 0.410 nan 8.230 nan 0.000 0.432 166 A N 0.327 123.058 122.820 -0.147 0.000 1.908 166 A HA -0.271 4.044 4.320 -0.009 0.000 0.218 166 A C 2.475 179.956 177.584 -0.172 0.000 1.181 166 A CA 2.009 53.956 52.037 -0.150 0.000 0.627 166 A CB -0.646 18.267 19.000 -0.145 0.000 0.818 166 A HN 0.370 nan 8.150 nan 0.000 0.445 167 R N -0.540 119.862 120.500 -0.163 0.000 2.073 167 R HA -0.107 4.227 4.340 -0.009 0.000 0.234 167 R C 1.946 178.151 176.300 -0.157 0.000 1.134 167 R CA 1.920 57.928 56.100 -0.153 0.000 0.952 167 R CB -0.439 29.791 30.300 -0.116 0.000 0.850 167 R HN 0.298 nan 8.270 nan 0.000 0.433 168 V N 1.014 120.825 119.914 -0.172 0.000 2.427 168 V HA -0.183 3.932 4.120 -0.009 0.000 0.248 168 V C 2.453 178.341 176.094 -0.342 0.000 1.051 168 V CA 1.772 63.952 62.300 -0.201 0.000 1.048 168 V CB -0.518 31.210 31.823 -0.159 0.000 0.666 168 V HN 0.559 nan 8.190 nan 0.000 0.456 169 A N 0.080 122.636 122.820 -0.440 0.000 1.902 169 A HA -0.304 4.011 4.320 -0.009 0.000 0.217 169 A C 2.042 179.480 177.584 -0.244 0.000 1.181 169 A CA 2.275 53.994 52.037 -0.531 0.000 0.623 169 A CB -0.660 18.142 19.000 -0.331 0.000 0.818 169 A HN 0.607 nan 8.150 nan 0.000 0.443 170 D N -0.404 119.889 120.400 -0.179 0.000 2.097 170 D HA -0.091 4.543 4.640 -0.009 0.000 0.197 170 D C 1.738 177.985 176.300 -0.088 0.000 0.984 170 D CA 1.318 55.248 54.000 -0.117 0.000 0.826 170 D CB -0.186 40.539 40.800 -0.126 0.000 0.973 170 D HN 0.464 nan 8.370 nan 0.000 0.460 171 I N 0.377 120.889 120.570 -0.096 0.000 2.226 171 I HA -0.253 3.911 4.170 -0.009 0.000 0.245 171 I C 2.485 178.576 176.117 -0.044 0.000 1.100 171 I CA 1.263 62.527 61.300 -0.060 0.000 1.374 171 I CB -0.378 37.583 38.000 -0.066 0.000 1.057 171 I HN 0.125 nan 8.210 nan 0.000 0.413 172 S N 1.350 117.015 115.700 -0.059 0.000 2.368 172 S HA -0.165 4.299 4.470 -0.009 0.000 0.225 172 S C 2.244 176.856 174.600 0.020 0.000 1.030 172 S CA 0.924 59.124 58.200 0.000 0.000 0.999 172 S CB -0.677 62.561 63.200 0.063 0.000 0.844 172 S HN 0.405 nan 8.310 nan 0.000 0.459 173 A N 2.242 125.065 122.820 0.005 0.000 1.902 173 A HA -0.013 4.301 4.320 -0.009 0.000 0.217 173 A C 2.249 179.836 177.584 0.005 0.000 1.181 173 A CA 1.556 53.603 52.037 0.016 0.000 0.623 173 A CB -0.588 18.416 19.000 0.006 0.000 0.818 173 A HN 0.591 nan 8.150 nan 0.000 0.443 174 K N -0.551 119.845 120.400 -0.005 0.000 2.283 174 K HA 0.098 4.413 4.320 -0.009 0.000 0.202 174 K C 1.451 178.054 176.600 0.005 0.000 1.048 174 K CA 0.832 57.118 56.287 -0.002 0.000 0.948 174 K CB -0.198 32.299 32.500 -0.005 0.000 0.742 174 K HN 0.448 nan 8.250 nan 0.000 0.458 175 L N -0.548 120.680 121.223 0.008 0.000 2.509 175 L HA 0.095 4.429 4.340 -0.009 0.000 0.222 175 L C 0.957 177.831 176.870 0.006 0.000 1.123 175 L CA 0.312 55.159 54.840 0.012 0.000 0.856 175 L CB 0.056 42.124 42.059 0.015 0.000 0.985 175 L HN 0.399 nan 8.230 nan 0.000 0.456 176 G N 0.584 109.388 108.800 0.007 0.000 2.182 176 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.248 176 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.248 176 G C -0.011 174.887 174.900 -0.003 0.000 1.042 176 G CA -0.003 45.099 45.100 0.004 0.000 0.775 176 G HN 0.162 nan 8.290 nan 0.000 0.501 177 K N -0.115 120.290 120.400 0.008 0.000 2.281 177 K HA 0.544 4.859 4.320 -0.009 0.000 0.242 177 K C 0.652 177.278 176.600 0.044 0.000 0.971 177 K CA -0.777 55.502 56.287 -0.013 0.000 0.834 177 K CB 1.631 34.120 32.500 -0.019 0.000 1.181 177 K HN 0.266 nan 8.250 nan 0.000 0.435 178 K N 1.433 121.830 120.400 -0.005 0.000 2.118 178 K HA 0.207 4.522 4.320 -0.009 0.000 0.240 178 K C 0.269 177.052 176.600 0.306 0.000 1.035 178 K CA -0.426 55.928 56.287 0.113 0.000 0.899 178 K CB 0.467 33.024 32.500 0.094 0.000 1.085 178 K HN 0.742 nan 8.250 nan 0.000 0.498 179 H N -1.125 118.127 119.070 0.303 0.000 3.008 179 H HA 0.518 5.069 4.556 -0.009 0.000 0.354 179 H C -1.205 174.317 175.328 0.323 0.000 1.252 179 H CA -0.998 55.202 56.048 0.253 0.000 1.117 179 H CB 1.270 31.095 29.762 0.104 0.000 1.857 179 H HN 0.596 nan 8.280 nan 0.000 0.547 180 F N 0.119 120.194 119.950 0.208 0.000 2.741 180 F HA 0.701 5.222 4.527 -0.009 0.000 0.313 180 F C -2.033 173.882 175.800 0.192 0.000 1.153 180 F CA -1.438 56.603 58.000 0.068 0.000 0.931 180 F CB 1.386 40.294 39.000 -0.153 0.000 1.335 180 F HN 0.526 nan 8.300 nan 0.000 0.460 181 F N 0.170 120.281 119.950 0.268 0.000 2.611 181 F HA 0.879 5.401 4.527 -0.009 0.000 0.324 181 F C -1.593 174.340 175.800 0.221 0.000 1.061 181 F CA -1.782 56.294 58.000 0.126 0.000 0.954 181 F CB 1.491 40.538 39.000 0.078 0.000 1.301 181 F HN 0.477 nan 8.300 nan 0.000 0.482 182 I N 1.588 122.360 120.570 0.337 0.000 2.378 182 I HA 0.269 4.434 4.170 -0.009 0.000 0.291 182 I C -0.645 175.642 176.117 0.283 0.000 0.992 182 I CA -0.550 60.880 61.300 0.218 0.000 1.154 182 I CB 1.756 39.857 38.000 0.168 0.000 1.315 182 I HN 0.734 nan 8.210 nan 0.000 0.448 183 E N 7.705 128.024 120.200 0.199 0.000 2.109 183 E HA 0.274 4.618 4.350 -0.009 0.000 0.278 183 E C -0.972 175.692 176.600 0.107 0.000 0.954 183 E CA -0.701 55.819 56.400 0.200 0.000 0.779 183 E CB 1.185 31.010 29.700 0.208 0.000 1.093 183 E HN 0.408 nan 8.360 nan 0.000 0.401 184 K N 4.330 124.786 120.400 0.093 0.000 2.323 184 K HA 0.316 4.630 4.320 -0.009 0.000 0.259 184 K C -1.093 175.537 176.600 0.051 0.000 0.947 184 K CA -0.753 55.571 56.287 0.060 0.000 0.819 184 K CB 0.804 33.335 32.500 0.053 0.000 1.109 184 K HN 0.249 nan 8.250 nan 0.000 0.429 185 K N 3.205 123.629 120.400 0.040 0.000 2.435 185 K HA 0.432 4.746 4.320 -0.009 0.000 0.251 185 K C -0.796 175.818 176.600 0.024 0.000 0.954 185 K CA -0.902 55.405 56.287 0.033 0.000 0.820 185 K CB 1.983 34.504 32.500 0.035 0.000 1.292 185 K HN 0.627 nan 8.250 nan 0.000 0.436 186 R N 1.886 122.399 120.500 0.021 0.000 2.346 186 R HA 0.548 4.882 4.340 -0.009 0.000 0.311 186 R C -0.050 176.259 176.300 0.015 0.000 0.983 186 R CA -0.566 55.543 56.100 0.016 0.000 0.880 186 R CB 0.684 30.992 30.300 0.013 0.000 1.100 186 R HN 0.529 nan 8.270 nan 0.000 0.453 187 I N 3.461 124.038 120.570 0.012 0.000 2.563 187 I HA 0.072 4.237 4.170 -0.009 0.000 0.276 187 I C -0.827 175.296 176.117 0.009 0.000 1.074 187 I CA -0.449 60.858 61.300 0.011 0.000 1.124 187 I CB 1.275 39.281 38.000 0.011 0.000 1.225 187 I HN 0.588 nan 8.210 nan 0.000 0.482 188 D N 4.471 124.876 120.400 0.008 0.000 2.848 188 D HA -0.177 4.458 4.640 -0.009 0.000 0.245 188 D C 0.183 176.487 176.300 0.006 0.000 1.122 188 D CA 1.009 55.013 54.000 0.007 0.000 0.769 188 D CB -0.646 40.158 40.800 0.006 0.000 1.025 188 D HN 0.767 nan 8.370 nan 0.000 0.423 189 D N -2.423 117.981 120.400 0.006 0.000 2.880 189 D HA -0.261 4.374 4.640 -0.009 0.000 0.198 189 D C 0.511 176.815 176.300 0.005 0.000 1.059 189 D CA 1.701 55.704 54.000 0.006 0.000 1.019 189 D CB -0.592 40.211 40.800 0.005 0.000 1.112 189 D HN 0.523 nan 8.370 nan 0.000 0.424 190 R N 0.370 120.873 120.500 0.006 0.000 2.393 190 R HA 0.583 4.918 4.340 -0.009 0.000 0.310 190 R C -0.889 175.415 176.300 0.007 0.000 0.968 190 R CA -0.210 55.893 56.100 0.005 0.000 0.867 190 R CB 1.175 31.477 30.300 0.004 0.000 1.124 190 R HN -0.161 nan 8.270 nan 0.000 0.450 191 T N 3.722 118.281 114.554 0.007 0.000 2.817 191 T HA 0.401 4.745 4.350 -0.009 0.000 0.293 191 T C -0.736 173.969 174.700 0.009 0.000 0.964 191 T CA -0.350 61.756 62.100 0.010 0.000 1.085 191 T CB 0.917 69.791 68.868 0.011 0.000 0.921 191 T HN 0.291 nan 8.240 nan 0.000 0.502 192 V N 4.334 124.255 119.914 0.012 0.000 2.495 192 V HA 0.449 4.563 4.120 -0.009 0.000 0.298 192 V C -0.064 176.038 176.094 0.014 0.000 1.031 192 V CA -0.838 61.468 62.300 0.009 0.000 0.871 192 V CB 1.824 33.652 31.823 0.008 0.000 0.988 192 V HN 0.840 nan 8.190 nan 0.000 0.432 193 E N 4.957 125.162 120.200 0.008 0.000 2.238 193 E HA 0.668 5.012 4.350 -0.009 0.000 0.267 193 E C -1.260 175.335 176.600 -0.007 0.000 0.887 193 E CA -0.815 55.592 56.400 0.012 0.000 0.769 193 E CB 2.517 32.227 29.700 0.016 0.000 1.187 193 E HN 0.474 nan 8.360 nan 0.000 0.416 194 M N 1.967 121.562 119.600 -0.008 0.000 2.393 194 M HA 0.383 4.857 4.480 -0.009 0.000 0.299 194 M C -0.684 175.566 176.300 -0.083 0.000 1.103 194 M CA -0.760 54.509 55.300 -0.051 0.000 0.910 194 M CB 2.209 34.780 32.600 -0.049 0.000 1.659 194 M HN 0.201 nan 8.290 nan 0.000 0.445 195 K N 1.882 122.194 120.400 -0.147 0.000 2.172 195 K HA 0.646 4.960 4.320 -0.009 0.000 0.276 195 K C -0.931 175.473 176.600 -0.327 0.000 1.013 195 K CA -0.575 55.581 56.287 -0.217 0.000 0.913 195 K CB 1.762 34.035 32.500 -0.377 0.000 1.055 195 K HN 0.415 nan 8.250 nan 0.000 0.461 196 V N 5.427 125.061 119.914 -0.467 0.000 2.419 196 V HA 0.228 4.342 4.120 -0.009 0.000 0.287 196 V C -2.033 173.821 176.094 -0.401 0.000 1.017 196 V CA -1.896 60.056 62.300 -0.581 0.000 0.844 196 V CB 1.228 32.388 31.823 -1.105 0.000 1.011 196 V HN 0.743 nan 8.190 nan 0.000 0.429 197 P HA 0.122 nan 4.420 nan 0.000 0.274 197 P C -0.283 176.821 177.300 -0.327 0.000 1.260 197 P CA -0.456 62.510 63.100 -0.223 0.000 0.793 197 P CB 0.832 32.444 31.700 -0.148 0.000 1.048 198 N N 0.235 118.768 118.700 -0.279 0.000 3.178 198 N HA 0.088 4.822 4.740 -0.009 0.000 0.300 198 N C -0.646 174.636 175.510 -0.380 0.000 1.242 198 N CA -0.057 52.803 53.050 -0.317 0.000 1.192 198 N CB -1.236 37.126 38.487 -0.209 0.000 1.463 198 N HN 0.027 nan 8.380 nan 0.000 0.539 199 V N 1.343 120.886 119.914 -0.617 0.000 2.585 199 V HA -0.049 4.065 4.120 -0.009 0.000 0.296 199 V C 0.674 176.439 176.094 -0.548 0.000 1.035 199 V CA -0.356 61.540 62.300 -0.674 0.000 1.084 199 V CB 0.710 31.789 31.823 -1.239 0.000 0.953 199 V HN 0.437 nan 8.190 nan 0.000 0.483 200 D N 3.975 124.182 120.400 -0.322 0.000 2.338 200 D HA 0.124 4.758 4.640 -0.009 0.000 0.255 200 D C 0.690 176.887 176.300 -0.172 0.000 1.237 200 D CA -0.192 53.687 54.000 -0.202 0.000 0.883 200 D CB 1.512 42.252 40.800 -0.100 0.000 1.087 200 D HN 0.385 nan 8.370 nan 0.000 0.485 201 V N 1.915 121.735 119.914 -0.157 0.000 3.596 201 V HA 0.203 4.317 4.120 -0.009 0.000 0.289 201 V C 0.681 176.784 176.094 0.015 0.000 1.336 201 V CA -0.698 61.570 62.300 -0.053 0.000 1.137 201 V CB -1.027 30.779 31.823 -0.029 0.000 0.966 201 V HN 0.377 nan 8.190 nan 0.000 0.428 202 N N 2.569 121.267 118.700 -0.005 0.000 2.414 202 N HA 0.338 5.073 4.740 -0.009 0.000 0.268 202 N C 1.319 176.851 175.510 0.035 0.000 1.286 202 N CA 1.557 54.613 53.050 0.010 0.000 0.896 202 N CB 0.291 38.775 38.487 -0.004 0.000 1.093 202 N HN 0.761 nan 8.380 nan 0.000 0.480 203 G N 2.069 110.893 108.800 0.039 0.000 2.153 203 G HA2 -0.243 3.711 3.960 -0.009 0.000 0.252 203 G HA3 -0.243 3.711 3.960 -0.009 0.000 0.252 203 G C -0.256 174.689 174.900 0.076 0.000 0.994 203 G CA 0.246 45.374 45.100 0.048 0.000 0.698 203 G HN 0.595 nan 8.290 nan 0.000 0.521 204 K N 0.127 120.588 120.400 0.103 0.000 2.156 204 K HA 0.526 4.840 4.320 -0.009 0.000 0.250 204 K C 0.217 176.911 176.600 0.157 0.000 0.955 204 K CA -0.660 55.724 56.287 0.162 0.000 0.855 204 K CB 1.499 34.163 32.500 0.274 0.000 1.101 204 K HN 0.263 nan 8.250 nan 0.000 0.434 205 K N 2.406 122.911 120.400 0.176 0.000 2.234 205 K HA 0.433 4.748 4.320 -0.009 0.000 0.277 205 K C -0.335 176.404 176.600 0.231 0.000 1.038 205 K CA -0.378 56.018 56.287 0.181 0.000 0.888 205 K CB 0.791 33.420 32.500 0.215 0.000 1.091 205 K HN 0.305 nan 8.250 nan 0.000 0.467 206 L N 3.878 125.219 121.223 0.196 0.000 2.346 206 L HA 0.472 4.806 4.340 -0.009 0.000 0.276 206 L C -0.894 176.081 176.870 0.175 0.000 1.006 206 L CA -1.299 53.652 54.840 0.185 0.000 0.817 206 L CB 1.300 43.442 42.059 0.138 0.000 1.272 206 L HN 0.378 nan 8.230 nan 0.000 0.421 207 L N 4.771 126.048 121.223 0.091 0.000 2.294 207 L HA 0.538 4.872 4.340 -0.009 0.000 0.283 207 L C -0.566 176.261 176.870 -0.072 0.000 1.015 207 L CA -0.009 54.827 54.840 -0.007 0.000 0.831 207 L CB 0.908 42.826 42.059 -0.236 0.000 1.217 207 L HN 0.383 nan 8.230 nan 0.000 0.420 208 I N 5.765 126.314 120.570 -0.036 0.000 2.342 208 I HA 0.403 4.567 4.170 -0.009 0.000 0.291 208 I C -0.550 175.534 176.117 -0.054 0.000 1.010 208 I CA -0.643 60.622 61.300 -0.058 0.000 1.308 208 I CB 1.460 39.445 38.000 -0.025 0.000 1.400 208 I HN 0.302 nan 8.210 nan 0.000 0.488 209 V N 5.410 125.283 119.914 -0.069 0.000 2.588 209 V HA 0.489 4.603 4.120 -0.009 0.000 0.304 209 V C -0.572 175.496 176.094 -0.044 0.000 1.042 209 V CA -0.521 61.744 62.300 -0.058 0.000 0.877 209 V CB 2.130 33.906 31.823 -0.078 0.000 0.996 209 V HN 0.652 nan 8.190 nan 0.000 0.425 210 D N 1.229 121.609 120.400 -0.033 0.000 2.559 210 D HA 0.318 4.953 4.640 -0.009 0.000 0.250 210 D C 0.255 176.542 176.300 -0.020 0.000 1.135 210 D CA -0.324 53.663 54.000 -0.021 0.000 0.955 210 D CB 2.545 43.337 40.800 -0.012 0.000 1.442 210 D HN 0.612 nan 8.370 nan 0.000 0.471 211 D N 0.167 120.580 120.400 0.021 0.000 2.120 211 D HA -0.008 4.627 4.640 -0.009 0.000 0.202 211 D C 0.692 177.026 176.300 0.056 0.000 0.972 211 D CA 0.978 55.009 54.000 0.051 0.000 0.837 211 D CB 0.448 41.342 40.800 0.156 0.000 0.989 211 D HN 0.353 nan 8.370 nan 0.000 0.469 212 I N 0.324 120.931 120.570 0.061 0.000 2.545 212 I HA 0.338 4.502 4.170 -0.009 0.000 0.292 212 I C -0.626 175.424 176.117 -0.111 0.000 1.040 212 I CA -0.945 60.342 61.300 -0.022 0.000 1.068 212 I CB 2.829 40.830 38.000 0.001 0.000 1.251 212 I HN -0.194 nan 8.210 nan 0.000 0.424 213 I N 5.089 125.515 120.570 -0.239 0.000 2.354 213 I HA 0.244 4.408 4.170 -0.009 0.000 0.286 213 I C 0.696 176.626 176.117 -0.313 0.000 1.007 213 I CA 0.131 61.279 61.300 -0.253 0.000 1.167 213 I CB 1.519 39.336 38.000 -0.304 0.000 1.320 213 I HN 0.771 nan 8.210 nan 0.000 0.458 214 S N 2.492 118.084 115.700 -0.181 0.000 3.037 214 S HA 0.010 4.475 4.470 -0.009 0.000 0.173 214 S C 1.644 176.206 174.600 -0.063 0.000 0.681 214 S CA 0.670 58.780 58.200 -0.150 0.000 0.807 214 S CB -0.290 62.831 63.200 -0.131 0.000 0.789 214 S HN 0.592 nan 8.310 nan 0.000 0.637 215 T N -1.527 113.003 114.554 -0.040 0.000 3.023 215 T HA 0.386 4.730 4.350 -0.009 0.000 0.266 215 T C 1.746 176.448 174.700 0.002 0.000 1.093 215 T CA 1.014 63.108 62.100 -0.009 0.000 1.129 215 T CB -0.753 68.108 68.868 -0.011 0.000 0.899 215 T HN 1.591 nan 8.240 nan 0.000 0.491 216 G N 0.622 109.417 108.800 -0.009 0.000 2.168 216 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.263 216 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.263 216 G C 1.123 176.024 174.900 0.002 0.000 0.977 216 G CA 0.235 45.335 45.100 0.002 0.000 0.659 216 G HN 0.901 nan 8.290 nan 0.000 0.533 217 G N -0.117 108.683 108.800 0.000 0.000 2.459 217 G HA2 -0.109 3.845 3.960 -0.009 0.000 0.217 217 G HA3 -0.109 3.845 3.960 -0.009 0.000 0.217 217 G C 1.706 176.610 174.900 0.006 0.000 1.183 217 G CA 2.360 47.461 45.100 0.003 0.000 0.776 217 G HN 0.684 nan 8.290 nan 0.000 0.552 218 T N 1.281 115.839 114.554 0.008 0.000 2.708 218 T HA -0.042 4.302 4.350 -0.009 0.000 0.266 218 T C 2.406 177.115 174.700 0.016 0.000 1.037 218 T CA 1.078 63.187 62.100 0.015 0.000 1.146 218 T CB -0.170 68.710 68.868 0.020 0.000 0.865 218 T HN 0.235 nan 8.240 nan 0.000 0.435 219 I N 1.269 121.844 120.570 0.009 0.000 2.226 219 I HA -0.177 3.988 4.170 -0.009 0.000 0.245 219 I C 2.917 179.038 176.117 0.006 0.000 1.100 219 I CA 1.052 62.357 61.300 0.007 0.000 1.374 219 I CB -0.470 37.531 38.000 0.002 0.000 1.057 219 I HN 0.206 nan 8.210 nan 0.000 0.413 220 A N 0.676 123.499 122.820 0.004 0.000 1.902 220 A HA -0.260 4.054 4.320 -0.009 0.000 0.217 220 A C 2.292 179.879 177.584 0.005 0.000 1.181 220 A CA 1.957 53.994 52.037 0.001 0.000 0.623 220 A CB -0.438 18.561 19.000 -0.000 0.000 0.818 220 A HN 0.250 nan 8.150 nan 0.000 0.443 221 K N 0.024 120.429 120.400 0.009 0.000 2.026 221 K HA -0.062 4.253 4.320 -0.009 0.000 0.208 221 K C 2.271 178.881 176.600 0.017 0.000 1.048 221 K CA 1.787 58.081 56.287 0.012 0.000 0.929 221 K CB -0.327 32.182 32.500 0.015 0.000 0.713 221 K HN 0.373 nan 8.250 nan 0.000 0.439 222 S N 0.059 115.773 115.700 0.023 0.000 2.382 222 S HA -0.113 4.351 4.470 -0.009 0.000 0.228 222 S C 1.974 176.592 174.600 0.030 0.000 1.027 222 S CA 1.468 59.688 58.200 0.034 0.000 0.991 222 S CB -0.306 62.918 63.200 0.041 0.000 0.823 222 S HN 0.318 nan 8.310 nan 0.000 0.469 223 S N 1.095 116.806 115.700 0.018 0.000 2.368 223 S HA -0.062 4.402 4.470 -0.009 0.000 0.225 223 S C 2.194 176.799 174.600 0.009 0.000 1.030 223 S CA 1.137 59.344 58.200 0.011 0.000 0.999 223 S CB -0.838 62.362 63.200 0.000 0.000 0.844 223 S HN 0.663 nan 8.310 nan 0.000 0.459 224 G N 1.747 110.552 108.800 0.007 0.000 2.418 224 G HA2 -0.161 3.793 3.960 -0.009 0.000 0.217 224 G HA3 -0.161 3.793 3.960 -0.009 0.000 0.217 224 G C 1.415 176.319 174.900 0.007 0.000 1.158 224 G CA 0.951 46.054 45.100 0.005 0.000 0.771 224 G HN 0.441 nan 8.290 nan 0.000 0.545 225 L N 0.422 121.653 121.223 0.012 0.000 2.012 225 L HA 0.039 4.373 4.340 -0.009 0.000 0.210 225 L C 2.668 179.547 176.870 0.014 0.000 1.073 225 L CA 1.533 56.380 54.840 0.012 0.000 0.748 225 L CB -0.409 41.661 42.059 0.018 0.000 0.891 225 L HN 0.208 nan 8.230 nan 0.000 0.431 226 L N -0.736 120.504 121.223 0.028 0.000 2.046 226 L HA -0.182 4.153 4.340 -0.009 0.000 0.208 226 L C 2.793 179.675 176.870 0.021 0.000 1.077 226 L CA 1.424 56.287 54.840 0.038 0.000 0.747 226 L CB -0.531 41.570 42.059 0.069 0.000 0.896 226 L HN 0.301 nan 8.230 nan 0.000 0.432 227 R N 0.809 121.316 120.500 0.012 0.000 2.096 227 R HA -0.227 4.107 4.340 -0.009 0.000 0.235 227 R C 2.104 178.405 176.300 0.001 0.000 1.127 227 R CA 1.714 57.816 56.100 0.003 0.000 0.968 227 R CB -0.300 29.998 30.300 -0.003 0.000 0.861 227 R HN 0.319 nan 8.270 nan 0.000 0.440 228 E N 0.419 120.619 120.200 0.000 0.000 2.160 228 E HA -0.153 4.191 4.350 -0.009 0.000 0.195 228 E C 0.923 177.518 176.600 -0.007 0.000 0.991 228 E CA 1.400 57.798 56.400 -0.003 0.000 0.810 228 E CB 0.083 29.780 29.700 -0.004 0.000 0.742 228 E HN 0.146 nan 8.360 nan 0.000 0.466 229 K N -0.918 119.477 120.400 -0.008 0.000 2.458 229 K HA 0.128 4.443 4.320 -0.009 0.000 0.194 229 K C 0.813 177.405 176.600 -0.013 0.000 1.024 229 K CA 0.699 56.975 56.287 -0.018 0.000 1.108 229 K CB 0.721 33.202 32.500 -0.031 0.000 0.846 229 K HN 0.336 nan 8.250 nan 0.000 0.518 230 G N 0.929 109.727 108.800 -0.003 0.000 2.163 230 G HA2 -0.249 3.705 3.960 -0.009 0.000 0.213 230 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.213 230 G C 0.275 175.184 174.900 0.014 0.000 0.991 230 G CA -0.049 45.053 45.100 0.003 0.000 0.653 230 G HN 0.442 nan 8.290 nan 0.000 0.518 231 A N 0.681 123.513 122.820 0.021 0.000 2.567 231 A HA 0.560 4.874 4.320 -0.009 0.000 0.240 231 A C 1.734 179.331 177.584 0.021 0.000 1.053 231 A CA 1.491 53.550 52.037 0.036 0.000 0.755 231 A CB 0.246 19.273 19.000 0.044 0.000 0.978 231 A HN 1.720 nan 8.150 nan 0.000 0.507 232 S N 1.888 117.606 115.700 0.031 0.000 2.425 232 S HA 0.121 4.586 4.470 -0.009 0.000 0.225 232 S C 0.654 175.246 174.600 -0.015 0.000 1.024 232 S CA 0.734 58.944 58.200 0.017 0.000 0.951 232 S CB 0.043 63.264 63.200 0.035 0.000 0.796 232 S HN 0.685 nan 8.310 nan 0.000 0.498 233 K N 0.372 120.751 120.400 -0.036 0.000 2.498 233 K HA 0.589 4.904 4.320 -0.009 0.000 0.254 233 K C -1.723 174.746 176.600 -0.218 0.000 0.933 233 K CA -0.437 55.749 56.287 -0.169 0.000 0.806 233 K CB 2.324 34.695 32.500 -0.214 0.000 1.301 233 K HN 0.160 nan 8.250 nan 0.000 0.432 234 I N 3.024 123.404 120.570 -0.316 0.000 2.439 234 I HA 0.307 4.471 4.170 -0.009 0.000 0.285 234 I C -1.276 174.667 176.117 -0.290 0.000 1.021 234 I CA -0.892 60.284 61.300 -0.208 0.000 1.091 234 I CB 1.072 39.025 38.000 -0.078 0.000 1.242 234 I HN 0.451 nan 8.210 nan 0.000 0.439 235 Y N 5.197 125.557 120.300 0.101 0.000 2.341 235 Y HA 0.547 5.091 4.550 -0.010 0.000 0.337 235 Y C 0.025 175.976 175.900 0.086 0.000 1.014 235 Y CA -0.951 57.243 58.100 0.157 0.000 1.111 235 Y CB 1.788 40.430 38.460 0.304 0.000 1.194 235 Y HN 0.153 nan 8.280 nan 0.000 0.462 236 V N 3.054 123.102 119.914 0.224 0.000 2.417 236 V HA 0.521 4.635 4.120 -0.009 0.000 0.291 236 V C -0.383 175.802 176.094 0.150 0.000 1.024 236 V CA -0.452 61.918 62.300 0.117 0.000 0.861 236 V CB 1.567 33.416 31.823 0.044 0.000 0.985 236 V HN 0.834 nan 8.190 nan 0.000 0.436 237 S N 2.772 118.538 115.700 0.109 0.000 2.542 237 S HA 0.948 5.412 4.470 -0.009 0.000 0.293 237 S C -0.383 174.235 174.600 0.031 0.000 1.089 237 S CA -0.314 57.957 58.200 0.118 0.000 0.961 237 S CB 2.013 65.323 63.200 0.183 0.000 1.062 237 S HN 1.111 nan 8.310 nan 0.000 0.483 238 A N 1.443 124.267 122.820 0.006 0.000 2.587 238 A HA 0.698 5.012 4.320 -0.009 0.000 0.293 238 A C 0.457 177.976 177.584 -0.109 0.000 1.087 238 A CA -0.612 51.388 52.037 -0.062 0.000 0.692 238 A CB 0.434 19.373 19.000 -0.101 0.000 1.291 238 A HN 0.554 nan 8.150 nan 0.000 0.407 239 V N 1.044 120.840 119.914 -0.197 0.000 2.270 239 V HA -0.039 4.076 4.120 -0.009 0.000 0.245 239 V C 0.572 176.408 176.094 -0.430 0.000 1.043 239 V CA 1.360 63.439 62.300 -0.367 0.000 1.014 239 V CB -0.681 30.782 31.823 -0.601 0.000 0.645 239 V HN 0.740 nan 8.190 nan 0.000 0.447 240 H N 0.278 119.258 119.070 -0.150 0.000 2.638 240 H HA 0.494 5.045 4.556 -0.009 0.000 0.303 240 H C 0.348 175.402 175.328 -0.458 0.000 1.034 240 H CA -0.095 55.765 56.048 -0.313 0.000 1.225 240 H CB 1.093 30.567 29.762 -0.480 0.000 1.394 240 H HN 0.274 nan 8.280 nan 0.000 0.477 241 G N 3.721 112.293 108.800 -0.380 0.000 2.857 241 G HA2 0.281 4.235 3.960 -0.009 0.000 0.326 241 G HA3 0.281 4.235 3.960 -0.009 0.000 0.326 241 G C 0.913 175.323 174.900 -0.817 0.000 0.950 241 G CA -0.396 44.190 45.100 -0.856 0.000 1.400 241 G HN 0.584 nan 8.290 nan 0.000 0.473 242 L N 1.950 122.728 121.223 -0.742 0.000 2.131 242 L HA 0.176 4.511 4.340 -0.009 0.000 0.206 242 L C 0.545 177.296 176.870 -0.198 0.000 1.087 242 L CA -0.008 54.581 54.840 -0.420 0.000 0.767 242 L CB -0.379 41.443 42.059 -0.395 0.000 0.917 242 L HN 0.451 nan 8.230 nan 0.000 0.441 243 F N -0.295 119.608 119.950 -0.079 0.000 2.572 243 F HA -0.175 4.346 4.527 -0.011 0.000 0.282 243 F C -0.048 175.736 175.800 -0.025 0.000 1.047 243 F CA -0.255 57.710 58.000 -0.058 0.000 1.022 243 F CB -2.107 36.871 39.000 -0.037 0.000 1.226 243 F HN -0.262 nan 8.300 nan 0.000 0.827 244 V N 2.154 122.129 119.914 0.102 0.000 2.644 244 V HA 0.388 4.502 4.120 -0.009 0.000 0.295 244 V C 1.008 177.142 176.094 0.067 0.000 1.053 244 V CA -0.941 61.401 62.300 0.070 0.000 0.987 244 V CB 1.566 33.407 31.823 0.029 0.000 1.006 244 V HN 0.689 nan 8.190 nan 0.000 0.472 245 N N 2.818 121.551 118.700 0.055 0.000 2.721 245 N HA -0.202 4.532 4.740 -0.009 0.000 0.249 245 N C 1.013 176.544 175.510 0.035 0.000 1.072 245 N CA 1.509 54.582 53.050 0.038 0.000 0.710 245 N CB -1.352 37.151 38.487 0.026 0.000 0.993 245 N HN 1.582 nan 8.380 nan 0.000 0.547 246 G N -1.905 106.921 108.800 0.042 0.000 2.148 246 G HA2 -0.366 3.588 3.960 -0.009 0.000 0.254 246 G HA3 -0.366 3.588 3.960 -0.009 0.000 0.254 246 G C 1.139 176.049 174.900 0.017 0.000 0.981 246 G CA 1.519 46.633 45.100 0.024 0.000 0.670 246 G HN 1.173 nan 8.290 nan 0.000 0.528 247 S N 0.622 116.351 115.700 0.048 0.000 2.387 247 S HA -0.232 4.232 4.470 -0.009 0.000 0.230 247 S C 2.117 176.721 174.600 0.007 0.000 1.035 247 S CA 1.910 60.142 58.200 0.053 0.000 1.014 247 S CB -0.322 62.942 63.200 0.107 0.000 0.836 247 S HN 0.973 nan 8.310 nan 0.000 0.466 248 E N 2.594 122.744 120.200 -0.083 0.000 2.110 248 E HA -0.217 4.128 4.350 -0.009 0.000 0.193 248 E C 1.471 177.960 176.600 -0.186 0.000 0.988 248 E CA 1.409 57.601 56.400 -0.347 0.000 0.804 248 E CB -0.812 28.354 29.700 -0.891 0.000 0.745 248 E HN 0.591 nan 8.360 nan 0.000 0.458 249 N N 1.404 120.048 118.700 -0.092 0.000 2.216 249 N HA -0.064 4.671 4.740 -0.009 0.000 0.183 249 N C 1.763 177.253 175.510 -0.033 0.000 1.017 249 N CA 1.063 54.087 53.050 -0.044 0.000 0.861 249 N CB -0.173 38.303 38.487 -0.019 0.000 0.986 249 N HN 0.294 nan 8.380 nan 0.000 0.428 250 K N 0.872 121.256 120.400 -0.026 0.000 2.057 250 K HA 0.003 4.318 4.320 -0.009 0.000 0.207 250 K C 2.083 178.670 176.600 -0.021 0.000 1.049 250 K CA 0.843 57.120 56.287 -0.016 0.000 0.931 250 K CB -0.071 32.426 32.500 -0.005 0.000 0.714 250 K HN 0.129 nan 8.250 nan 0.000 0.440 251 I N 0.918 121.467 120.570 -0.035 0.000 2.252 251 I HA -0.242 3.922 4.170 -0.009 0.000 0.245 251 I C 1.900 177.991 176.117 -0.042 0.000 1.102 251 I CA 1.083 62.361 61.300 -0.037 0.000 1.385 251 I CB -0.103 37.868 38.000 -0.048 0.000 1.064 251 I HN 0.103 nan 8.210 nan 0.000 0.414 252 L N 0.427 121.617 121.223 -0.055 0.000 2.551 252 L HA -0.127 4.208 4.340 -0.009 0.000 0.228 252 L C 2.419 179.276 176.870 -0.022 0.000 1.153 252 L CA 0.315 55.132 54.840 -0.039 0.000 0.851 252 L CB -0.446 41.593 42.059 -0.033 0.000 0.959 252 L HN 0.327 nan 8.230 nan 0.000 0.451 253 Q N 0.003 119.791 119.800 -0.020 0.000 2.170 253 Q HA -0.143 4.191 4.340 -0.009 0.000 0.203 253 Q C 1.283 177.276 176.000 -0.013 0.000 0.976 253 Q CA 1.238 57.034 55.803 -0.012 0.000 0.858 253 Q CB -0.044 28.688 28.738 -0.010 0.000 0.907 253 Q HN 0.619 nan 8.270 nan 0.000 0.433 254 N N -1.321 117.369 118.700 -0.016 0.000 2.211 254 N HA 0.159 4.894 4.740 -0.009 0.000 0.216 254 N C -0.176 175.319 175.510 -0.025 0.000 1.240 254 N CA 0.223 53.263 53.050 -0.016 0.000 0.895 254 N CB 0.988 39.469 38.487 -0.010 0.000 1.102 254 N HN -0.004 nan 8.380 nan 0.000 0.498 255 A N 0.607 123.409 122.820 -0.030 0.000 2.279 255 A HA 0.351 4.665 4.320 -0.009 0.000 0.303 255 A C 0.576 178.131 177.584 -0.049 0.000 1.108 255 A CA -0.322 51.689 52.037 -0.043 0.000 0.830 255 A CB 1.015 19.996 19.000 -0.031 0.000 1.106 255 A HN -0.008 nan 8.150 nan 0.000 0.493 256 D N 0.096 120.446 120.400 -0.084 0.000 2.183 256 D HA 0.042 4.677 4.640 -0.009 0.000 0.205 256 D C -0.072 176.231 176.300 0.005 0.000 0.962 256 D CA 1.211 55.172 54.000 -0.065 0.000 0.849 256 D CB 0.456 41.164 40.800 -0.154 0.000 0.978 256 D HN 0.730 nan 8.370 nan 0.000 0.488 257 E N -0.008 120.212 120.200 0.033 0.000 2.372 257 E HA 0.499 4.844 4.350 -0.009 0.000 0.279 257 E C -0.919 175.663 176.600 -0.029 0.000 0.946 257 E CA -0.477 55.951 56.400 0.048 0.000 0.769 257 E CB 2.938 32.778 29.700 0.233 0.000 1.230 257 E HN -0.095 nan 8.360 nan 0.000 0.442 258 I N 2.171 122.638 120.570 -0.172 0.000 2.465 258 I HA 0.344 4.509 4.170 -0.009 0.000 0.291 258 I C -0.857 175.089 176.117 -0.284 0.000 1.014 258 I CA -0.741 60.459 61.300 -0.168 0.000 1.093 258 I CB 1.254 39.064 38.000 -0.317 0.000 1.267 258 I HN 0.340 nan 8.210 nan 0.000 0.431 259 H N 5.743 124.913 119.070 0.167 0.000 2.924 259 H HA 0.492 5.043 4.556 -0.010 0.000 0.333 259 H C -0.674 174.682 175.328 0.047 0.000 0.979 259 H CA -0.461 55.620 56.048 0.055 0.000 1.326 259 H CB 2.044 31.685 29.762 -0.200 0.000 1.600 259 H HN 0.414 nan 8.280 nan 0.000 0.520 260 V N 0.589 120.611 119.914 0.180 0.000 3.204 260 V HA 0.716 4.830 4.120 -0.009 0.000 0.316 260 V C 0.775 176.899 176.094 0.051 0.000 1.160 260 V CA -0.810 61.549 62.300 0.098 0.000 1.044 260 V CB 1.627 33.511 31.823 0.101 0.000 1.136 260 V HN 0.763 nan 8.190 nan 0.000 0.455 261 T N -1.109 113.450 114.554 0.008 0.000 2.852 261 T HA 0.354 4.698 4.350 -0.009 0.000 0.281 261 T C 0.400 175.129 174.700 0.049 0.000 0.993 261 T CA 0.372 62.480 62.100 0.014 0.000 0.933 261 T CB 0.991 69.851 68.868 -0.013 0.000 1.187 261 T HN 0.981 nan 8.240 nan 0.000 0.559 262 D N -0.911 119.527 120.400 0.063 0.000 2.325 262 D HA 0.027 4.661 4.640 -0.009 0.000 0.225 262 D C 1.801 178.159 176.300 0.096 0.000 1.096 262 D CA 0.448 54.496 54.000 0.080 0.000 0.844 262 D CB -0.846 40.001 40.800 0.079 0.000 0.925 262 D HN 0.706 nan 8.370 nan 0.000 0.513 263 T N -1.783 112.835 114.554 0.107 0.000 2.720 263 T HA -0.095 4.249 4.350 -0.009 0.000 0.268 263 T C 0.993 175.788 174.700 0.159 0.000 1.037 263 T CA 0.675 62.880 62.100 0.175 0.000 1.144 263 T CB -0.473 68.585 68.868 0.317 0.000 0.864 263 T HN 0.024 nan 8.240 nan 0.000 0.444 264 V N 2.150 122.125 119.914 0.102 0.000 2.350 264 V HA 0.494 4.608 4.120 -0.009 0.000 0.285 264 V C -0.425 175.717 176.094 0.080 0.000 1.014 264 V CA -1.132 61.203 62.300 0.058 0.000 0.831 264 V CB 1.261 33.048 31.823 -0.060 0.000 1.000 264 V HN 0.385 nan 8.190 nan 0.000 0.433 265 E N 4.323 124.578 120.200 0.092 0.000 2.290 265 E HA 0.549 4.894 4.350 -0.009 0.000 0.277 265 E C 0.025 176.697 176.600 0.120 0.000 1.035 265 E CA 0.172 56.631 56.400 0.097 0.000 0.873 265 E CB 0.953 30.699 29.700 0.076 0.000 1.029 265 E HN 0.889 nan 8.360 nan 0.000 0.419 266 S N 2.631 118.420 115.700 0.149 0.000 2.776 266 S HA 0.312 4.776 4.470 -0.009 0.000 0.292 266 S C 0.438 175.085 174.600 0.079 0.000 1.187 266 S CA -0.436 57.863 58.200 0.166 0.000 0.834 266 S CB 0.693 64.105 63.200 0.354 0.000 1.199 266 S HN 0.525 nan 8.310 nan 0.000 0.514 267 K N -0.315 120.056 120.400 -0.049 0.000 2.360 267 K HA 0.063 4.378 4.320 -0.009 0.000 0.201 267 K C 0.539 176.944 176.600 -0.325 0.000 1.046 267 K CA 1.356 57.498 56.287 -0.242 0.000 0.945 267 K CB -0.705 31.549 32.500 -0.410 0.000 0.750 267 K HN 0.484 nan 8.250 nan 0.000 0.464 268 F N 1.696 121.663 119.950 0.027 0.000 2.765 268 F HA 0.164 4.685 4.527 -0.010 0.000 0.302 268 F C 0.351 176.203 175.800 0.088 0.000 1.111 268 F CA -0.299 57.726 58.000 0.043 0.000 1.359 268 F CB 0.415 39.443 39.000 0.047 0.000 1.097 268 F HN -0.172 nan 8.300 nan 0.000 0.577 269 S N 1.169 116.988 115.700 0.199 0.000 3.919 269 S HA 0.021 4.485 4.470 -0.009 0.000 0.245 269 S C 0.544 175.188 174.600 0.073 0.000 1.344 269 S CA -0.108 58.173 58.200 0.134 0.000 0.896 269 S CB -0.341 62.926 63.200 0.111 0.000 1.557 269 S HN 0.210 nan 8.310 nan 0.000 0.468 270 D N 1.275 121.704 120.400 0.049 0.000 2.360 270 D HA 0.191 4.825 4.640 -0.009 0.000 0.210 270 D C 0.221 176.461 176.300 -0.100 0.000 1.047 270 D CA 0.346 54.332 54.000 -0.022 0.000 0.854 270 D CB 0.473 41.249 40.800 -0.041 0.000 0.936 270 D HN 0.436 nan 8.370 nan 0.000 0.514 271 I N 0.819 121.331 120.570 -0.097 0.000 2.382 271 I HA 0.116 4.280 4.170 -0.009 0.000 0.285 271 I C 0.017 176.152 176.117 0.030 0.000 1.007 271 I CA -0.491 60.769 61.300 -0.065 0.000 1.142 271 I CB 1.846 39.771 38.000 -0.125 0.000 1.289 271 I HN -0.266 nan 8.210 nan 0.000 0.453 272 S N 4.620 120.377 115.700 0.094 0.000 2.525 272 S HA 0.314 4.778 4.470 -0.009 0.000 0.278 272 S C 0.736 175.420 174.600 0.140 0.000 1.234 272 S CA -0.702 57.590 58.200 0.155 0.000 1.058 272 S CB 1.347 64.707 63.200 0.268 0.000 0.983 272 S HN 0.488 nan 8.310 nan 0.000 0.495 273 V N 4.883 124.866 119.914 0.115 0.000 3.421 273 V HA 0.224 4.339 4.120 -0.009 0.000 0.316 273 V C 1.144 177.264 176.094 0.044 0.000 1.347 273 V CA 0.335 62.664 62.300 0.049 0.000 1.183 273 V CB -2.029 29.815 31.823 0.035 0.000 1.092 273 V HN 0.960 nan 8.190 nan 0.000 0.433 274 Y N 0.724 121.036 120.300 0.021 0.000 2.207 274 Y HA -0.186 4.358 4.550 -0.009 0.000 0.287 274 Y C 2.287 178.195 175.900 0.014 0.000 1.156 274 Y CA 1.963 60.073 58.100 0.017 0.000 1.182 274 Y CB -0.603 37.865 38.460 0.013 0.000 0.979 274 Y HN 0.297 nan 8.280 nan 0.000 0.521 275 Q N 0.354 119.634 119.800 -0.867 0.000 2.084 275 Q HA -0.179 4.156 4.340 -0.009 0.000 0.202 275 Q C 1.966 177.827 176.000 -0.231 0.000 0.978 275 Q CA 1.848 57.280 55.803 -0.617 0.000 0.844 275 Q CB -0.140 28.227 28.738 -0.618 0.000 0.898 275 Q HN 0.570 nan 8.270 nan 0.000 0.426 276 E N 0.189 120.295 120.200 -0.157 0.000 2.077 276 E HA -0.130 4.214 4.350 -0.009 0.000 0.193 276 E C 2.057 178.653 176.600 -0.007 0.000 0.989 276 E CA 0.960 57.324 56.400 -0.060 0.000 0.800 276 E CB -0.221 29.454 29.700 -0.041 0.000 0.746 276 E HN 0.098 nan 8.360 nan 0.000 0.452 277 V N 0.012 119.927 119.914 0.001 0.000 2.427 277 V HA -0.267 3.848 4.120 -0.009 0.000 0.248 277 V C 2.301 178.435 176.094 0.067 0.000 1.051 277 V CA 1.448 63.784 62.300 0.059 0.000 1.048 277 V CB -0.512 31.349 31.823 0.064 0.000 0.666 277 V HN 0.391 nan 8.190 nan 0.000 0.456 278 C N 0.590 119.896 119.300 0.009 0.000 2.429 278 C HA -0.139 4.315 4.460 -0.009 0.000 0.277 278 C C 2.749 177.720 174.990 -0.032 0.000 1.262 278 C CA 1.078 60.083 59.018 -0.023 0.000 1.733 278 C CB -1.400 26.335 27.740 -0.008 0.000 2.010 278 C HN 0.627 nan 8.230 nan 0.000 0.483 279 N N 0.021 118.713 118.700 -0.012 0.000 2.120 279 N HA -0.157 4.577 4.740 -0.009 0.000 0.188 279 N C 1.463 176.993 175.510 0.035 0.000 1.024 279 N CA 1.447 54.497 53.050 0.000 0.000 0.852 279 N CB -0.717 37.773 38.487 0.005 0.000 1.003 279 N HN 0.730 nan 8.380 nan 0.000 0.424 280 Y N 1.563 121.835 120.300 -0.046 0.000 2.145 280 Y HA -0.065 4.479 4.550 -0.010 0.000 0.286 280 Y C 2.209 178.087 175.900 -0.036 0.000 1.145 280 Y CA 1.303 59.389 58.100 -0.022 0.000 1.148 280 Y CB -0.458 37.998 38.460 -0.006 0.000 0.981 280 Y HN -0.040 nan 8.280 nan 0.000 0.507 281 I N 0.138 120.603 120.570 -0.176 0.000 2.179 281 I HA -0.345 3.820 4.170 -0.009 0.000 0.242 281 I C 2.503 178.416 176.117 -0.339 0.000 1.088 281 I CA 1.614 62.630 61.300 -0.473 0.000 1.357 281 I CB -0.414 37.201 38.000 -0.642 0.000 1.051 281 I HN 0.188 nan 8.210 nan 0.000 0.409 282 R N 0.587 120.967 120.500 -0.201 0.000 2.105 282 R HA -0.182 4.152 4.340 -0.009 0.000 0.239 282 R C 1.897 178.140 176.300 -0.095 0.000 1.135 282 R CA 1.640 57.668 56.100 -0.119 0.000 0.967 282 R CB -0.431 29.825 30.300 -0.074 0.000 0.861 282 R HN 0.396 nan 8.270 nan 0.000 0.442 283 D N 0.780 121.109 120.400 -0.117 0.000 2.097 283 D HA -0.132 4.502 4.640 -0.009 0.000 0.195 283 D C 1.859 178.096 176.300 -0.106 0.000 0.989 283 D CA 1.112 55.053 54.000 -0.098 0.000 0.827 283 D CB -0.164 40.583 40.800 -0.089 0.000 0.966 283 D HN 0.214 nan 8.370 nan 0.000 0.456 284 I N 0.016 120.479 120.570 -0.178 0.000 2.756 284 I HA -0.161 4.003 4.170 -0.009 0.000 0.262 284 I C 0.170 176.315 176.117 0.047 0.000 1.225 284 I CA 0.638 61.894 61.300 -0.073 0.000 1.472 284 I CB -0.174 37.799 38.000 -0.046 0.000 1.094 284 I HN 0.011 nan 8.210 nan 0.000 0.454 285 D N -1.108 119.315 120.400 0.039 0.000 4.154 285 D HA 0.027 4.661 4.640 -0.009 0.000 0.266 285 D C -0.211 176.157 176.300 0.113 0.000 1.911 285 D CA 0.991 55.022 54.000 0.051 0.000 1.205 285 D CB -0.714 40.108 40.800 0.037 0.000 0.866 285 D HN 0.453 nan 8.370 nan 0.000 1.060 286 A N 0.000 122.875 122.820 0.092 0.000 2.254 286 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 286 A CA 0.000 52.108 52.037 0.119 0.000 0.836 286 A CB 0.000 19.148 19.000 0.247 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486