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 1n3r_1_L DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 S N 1.377 117.078 115.700 0.001 0.000 3.036 2 S HA 0.496 4.968 4.470 0.003 0.000 0.194 2 S C 0.625 175.223 174.600 -0.002 0.000 0.797 2 S CA 0.435 58.634 58.200 -0.002 0.000 0.822 2 S CB 0.082 63.276 63.200 -0.009 0.000 0.810 2 S HN 0.460 nan 8.310 nan 0.000 0.629 3 L N -0.690 120.527 121.223 -0.009 0.000 3.266 3 L HA 0.550 4.892 4.340 0.003 0.000 0.226 3 L C -0.597 176.266 176.870 -0.013 0.000 1.816 3 L CA -0.614 54.220 54.840 -0.010 0.000 1.794 3 L CB 1.091 43.130 42.059 -0.034 0.000 1.852 3 L HN 0.369 nan 8.230 nan 0.000 0.539 4 S N -1.392 114.289 115.700 -0.030 0.000 2.634 4 S HA 0.425 4.897 4.470 0.003 0.000 0.296 4 S C 0.075 174.637 174.600 -0.064 0.000 1.104 4 S CA -0.608 57.574 58.200 -0.031 0.000 0.920 4 S CB 2.181 65.376 63.200 -0.009 0.000 1.111 4 S HN 0.466 nan 8.310 nan 0.000 0.493 5 K N 0.775 121.146 120.400 -0.049 0.000 2.044 5 K HA 0.010 4.331 4.320 0.003 0.000 0.204 5 K C 1.604 178.148 176.600 -0.094 0.000 1.049 5 K CA 1.352 57.604 56.287 -0.058 0.000 0.945 5 K CB -0.236 32.246 32.500 -0.030 0.000 0.724 5 K HN 0.547 nan 8.250 nan 0.000 0.440 6 E N 0.993 121.138 120.200 -0.091 0.000 2.031 6 E HA -0.149 4.203 4.350 0.003 0.000 0.193 6 E C 1.904 178.258 176.600 -0.411 0.000 0.994 6 E CA 1.388 57.706 56.400 -0.136 0.000 0.800 6 E CB -0.322 29.387 29.700 0.015 0.000 0.752 6 E HN 0.308 nan 8.360 nan 0.000 0.447 7 A N 1.204 123.667 122.820 -0.595 0.000 1.884 7 A HA -0.256 4.066 4.320 0.003 0.000 0.219 7 A C 2.411 179.686 177.584 -0.516 0.000 1.197 7 A CA 2.527 54.054 52.037 -0.851 0.000 0.637 7 A CB -1.195 17.574 19.000 -0.386 0.000 0.827 7 A HN 0.307 nan 8.150 nan 0.000 0.450 8 A N -0.415 122.219 122.820 -0.309 0.000 1.865 8 A HA -0.117 4.204 4.320 0.003 0.000 0.217 8 A C 2.232 179.718 177.584 -0.164 0.000 1.191 8 A CA 1.679 53.593 52.037 -0.205 0.000 0.623 8 A CB -0.698 18.225 19.000 -0.128 0.000 0.826 8 A HN 0.498 nan 8.150 nan 0.000 0.444 9 L N -0.679 120.453 121.223 -0.153 0.000 1.989 9 L HA -0.191 4.151 4.340 0.003 0.000 0.211 9 L C 2.625 179.437 176.870 -0.097 0.000 1.071 9 L CA 1.578 56.356 54.840 -0.103 0.000 0.749 9 L CB -0.810 41.204 42.059 -0.074 0.000 0.890 9 L HN 0.275 nan 8.230 nan 0.000 0.431 10 V N -0.434 119.406 119.914 -0.123 0.000 2.287 10 V HA -0.356 3.765 4.120 0.003 0.000 0.248 10 V C 2.495 178.605 176.094 0.027 0.000 1.053 10 V CA 2.305 64.605 62.300 -0.000 0.000 1.027 10 V CB -0.768 31.072 31.823 0.029 0.000 0.646 10 V HN 0.541 nan 8.190 nan 0.000 0.447 11 H N 0.470 119.381 119.070 -0.265 0.000 2.321 11 H HA -0.164 4.394 4.556 0.003 0.000 0.300 11 H C 2.261 177.491 175.328 -0.164 0.000 1.087 11 H CA 2.325 58.157 56.048 -0.360 0.000 1.319 11 H CB -0.075 29.159 29.762 -0.880 0.000 1.379 11 H HN 0.536 nan 8.280 nan 0.000 0.501 12 E N -0.224 119.823 120.200 -0.255 0.000 2.110 12 E HA -0.142 4.210 4.350 0.003 0.000 0.193 12 E C 2.384 178.881 176.600 -0.170 0.000 0.988 12 E CA 0.782 57.043 56.400 -0.231 0.000 0.804 12 E CB -0.160 29.469 29.700 -0.119 0.000 0.745 12 E HN 0.617 nan 8.360 nan 0.000 0.458 13 A N 1.142 123.897 122.820 -0.108 0.000 1.902 13 A HA -0.165 4.157 4.320 0.003 0.000 0.217 13 A C 2.178 179.721 177.584 -0.069 0.000 1.181 13 A CA 1.092 53.090 52.037 -0.065 0.000 0.623 13 A CB -0.598 18.385 19.000 -0.027 0.000 0.818 13 A HN 0.130 nan 8.150 nan 0.000 0.443 14 L N -0.466 120.718 121.223 -0.066 0.000 2.056 14 L HA -0.134 4.208 4.340 0.003 0.000 0.207 14 L C 2.492 179.311 176.870 -0.085 0.000 1.078 14 L CA 0.989 55.800 54.840 -0.047 0.000 0.749 14 L CB -0.572 41.512 42.059 0.041 0.000 0.901 14 L HN 0.253 nan 8.230 nan 0.000 0.433 15 V N 0.215 120.023 119.914 -0.177 0.000 2.427 15 V HA -0.213 3.909 4.120 0.003 0.000 0.248 15 V C 2.524 178.556 176.094 -0.104 0.000 1.051 15 V CA 1.635 63.836 62.300 -0.166 0.000 1.048 15 V CB -0.945 30.712 31.823 -0.276 0.000 0.666 15 V HN 0.468 nan 8.190 nan 0.000 0.456 16 A N -0.702 122.056 122.820 -0.103 0.000 2.239 16 A HA -0.035 4.287 4.320 0.003 0.000 0.209 16 A C 2.173 179.727 177.584 -0.050 0.000 1.171 16 A CA 1.094 53.090 52.037 -0.068 0.000 0.768 16 A CB -0.431 18.530 19.000 -0.065 0.000 0.790 16 A HN 0.493 nan 8.150 nan 0.000 0.478 17 R N -2.083 118.387 120.500 -0.050 0.000 2.541 17 R HA 0.275 4.617 4.340 0.003 0.000 0.332 17 R C 0.921 177.202 176.300 -0.031 0.000 0.951 17 R CA 0.692 56.770 56.100 -0.037 0.000 1.136 17 R CB 0.435 30.713 30.300 -0.037 0.000 1.449 17 R HN 0.609 nan 8.270 nan 0.000 0.531 18 G N 1.347 110.128 108.800 -0.032 0.000 2.249 18 G HA2 -0.262 3.699 3.960 0.003 0.000 0.273 18 G HA3 -0.262 3.699 3.960 0.003 0.000 0.273 18 G C 0.284 175.175 174.900 -0.015 0.000 1.036 18 G CA 0.429 45.516 45.100 -0.021 0.000 0.824 18 G HN 0.330 nan 8.290 nan 0.000 0.504 19 L N -0.947 120.265 121.223 -0.017 0.000 2.664 19 L HA 0.271 4.612 4.340 0.003 0.000 0.233 19 L C 1.258 178.139 176.870 0.018 0.000 1.113 19 L CA -0.352 54.481 54.840 -0.013 0.000 0.896 19 L CB 0.106 42.142 42.059 -0.038 0.000 1.163 19 L HN 0.137 nan 8.230 nan 0.000 0.497 20 E N 1.089 121.312 120.200 0.038 0.000 2.415 20 E HA 0.035 4.387 4.350 0.003 0.000 0.262 20 E C -0.143 176.509 176.600 0.086 0.000 1.038 20 E CA 0.220 56.682 56.400 0.103 0.000 0.921 20 E CB 0.879 30.643 29.700 0.107 0.000 0.950 20 E HN -0.062 nan 8.360 nan 0.000 0.438 21 T N 5.475 120.097 114.554 0.113 0.000 2.817 21 T HA 0.104 4.456 4.350 0.003 0.000 0.295 21 T C -2.224 172.503 174.700 0.045 0.000 0.958 21 T CA -0.893 61.242 62.100 0.058 0.000 1.157 21 T CB 0.162 69.051 68.868 0.035 0.000 0.898 21 T HN 0.139 nan 8.240 nan 0.000 0.536 22 P HA 0.091 nan 4.420 nan 0.000 0.251 22 P C -0.874 176.430 177.300 0.007 0.000 1.154 22 P CA 0.145 63.253 63.100 0.013 0.000 0.805 22 P CB 0.144 31.845 31.700 0.002 0.000 0.759 23 L N 3.491 124.727 121.223 0.022 0.000 2.309 23 L HA 0.570 4.911 4.340 0.003 0.000 0.261 23 L C 0.340 177.217 176.870 0.012 0.000 1.021 23 L CA -0.740 54.110 54.840 0.016 0.000 0.823 23 L CB 1.932 44.018 42.059 0.045 0.000 1.366 23 L HN 0.138 nan 8.230 nan 0.000 0.423 24 R N 0.859 121.358 120.500 -0.001 0.000 2.494 24 R HA 0.555 4.897 4.340 0.003 0.000 0.305 24 R C -2.317 173.975 176.300 -0.014 0.000 0.959 24 R CA -1.684 54.410 56.100 -0.009 0.000 0.864 24 R CB 1.463 31.750 30.300 -0.021 0.000 1.159 24 R HN 0.385 nan 8.270 nan 0.000 0.446 25 P HA -0.048 nan 4.420 nan 0.000 0.259 25 P C -2.117 175.151 177.300 -0.054 0.000 1.155 25 P CA -0.558 62.530 63.100 -0.020 0.000 0.759 25 P CB 0.352 32.041 31.700 -0.019 0.000 0.753 26 P HA -0.203 nan 4.420 nan 0.000 0.217 26 P C 0.856 178.037 177.300 -0.198 0.000 1.148 26 P CA 1.004 64.047 63.100 -0.095 0.000 0.828 26 P CB 0.071 31.742 31.700 -0.049 0.000 0.783 27 V N -3.325 116.503 119.914 -0.143 0.000 0.661 27 V HA -0.319 3.803 4.120 0.003 0.000 0.092 27 V C 0.596 176.627 176.094 -0.104 0.000 1.201 27 V CA 2.275 64.482 62.300 -0.154 0.000 3.194 27 V CB -2.191 29.471 31.823 -0.268 0.000 0.411 27 V HN 0.468 nan 8.190 nan 0.000 0.399 28 H N 0.955 120.034 119.070 0.014 0.000 2.492 28 H HA 0.759 5.317 4.556 0.003 0.000 0.345 28 H C -0.486 174.852 175.328 0.017 0.000 1.136 28 H CA -0.877 55.179 56.048 0.014 0.000 1.202 28 H CB 0.816 30.586 29.762 0.013 0.000 1.524 28 H HN 0.566 nan 8.280 nan 0.000 0.506 29 E N 3.072 123.381 120.200 0.181 0.000 1.802 29 E HA 0.022 4.374 4.350 0.003 0.000 0.265 29 E C -0.214 176.495 176.600 0.182 0.000 1.168 29 E CA -0.304 56.176 56.400 0.134 0.000 1.033 29 E CB 0.176 29.923 29.700 0.078 0.000 1.095 29 E HN 0.570 nan 8.360 nan 0.000 0.436 30 M N 3.040 122.810 119.600 0.283 0.000 2.390 30 M HA -0.049 4.433 4.480 0.003 0.000 0.353 30 M C -0.025 176.339 176.300 0.108 0.000 1.623 30 M CA -0.080 55.342 55.300 0.203 0.000 1.065 30 M CB 0.232 32.981 32.600 0.248 0.000 2.025 30 M HN 0.150 nan 8.290 nan 0.000 0.461 31 D N 4.499 124.939 120.400 0.068 0.000 2.923 31 D HA -0.155 4.487 4.640 0.003 0.000 0.220 31 D C 0.733 177.067 176.300 0.057 0.000 1.099 31 D CA 0.694 54.724 54.000 0.051 0.000 0.807 31 D CB 0.444 41.263 40.800 0.031 0.000 1.155 31 D HN 0.788 nan 8.370 nan 0.000 0.524 32 N N 2.935 121.670 118.700 0.058 0.000 2.137 32 N HA -0.204 4.537 4.740 0.003 0.000 0.190 32 N C 1.034 176.579 175.510 0.060 0.000 1.017 32 N CA 1.453 54.541 53.050 0.063 0.000 0.859 32 N CB 0.102 38.625 38.487 0.060 0.000 1.002 32 N HN 0.582 nan 8.380 nan 0.000 0.428 33 E N -1.521 118.708 120.200 0.047 0.000 2.268 33 E HA -0.083 4.268 4.350 0.003 0.000 0.195 33 E C 1.562 178.180 176.600 0.030 0.000 0.995 33 E CA 1.198 57.620 56.400 0.038 0.000 0.836 33 E CB -0.027 29.689 29.700 0.027 0.000 0.763 33 E HN 0.359 nan 8.360 nan 0.000 0.491 34 T N 0.797 115.372 114.554 0.035 0.000 2.735 34 T HA -0.063 4.289 4.350 0.003 0.000 0.256 34 T C 1.762 176.491 174.700 0.048 0.000 1.042 34 T CA 0.771 62.890 62.100 0.032 0.000 1.147 34 T CB -0.125 68.763 68.868 0.033 0.000 0.865 34 T HN 0.104 nan 8.240 nan 0.000 0.421 35 R N 1.328 121.870 120.500 0.069 0.000 2.119 35 R HA -0.109 4.233 4.340 0.003 0.000 0.246 35 R C 2.545 178.904 176.300 0.099 0.000 1.146 35 R CA 1.384 57.539 56.100 0.091 0.000 0.962 35 R CB -0.257 30.102 30.300 0.099 0.000 0.863 35 R HN 0.390 nan 8.270 nan 0.000 0.442 36 K N 0.431 120.884 120.400 0.088 0.000 2.026 36 K HA -0.127 4.194 4.320 0.003 0.000 0.208 36 K C 2.404 179.034 176.600 0.050 0.000 1.048 36 K CA 1.889 58.230 56.287 0.091 0.000 0.929 36 K CB -0.174 32.379 32.500 0.088 0.000 0.713 36 K HN 0.248 nan 8.250 nan 0.000 0.439 37 S N 1.310 117.014 115.700 0.007 0.000 2.402 37 S HA -0.087 4.385 4.470 0.003 0.000 0.229 37 S C 2.085 176.683 174.600 -0.004 0.000 1.021 37 S CA 0.733 58.913 58.200 -0.035 0.000 0.974 37 S CB -0.514 62.651 63.200 -0.058 0.000 0.800 37 S HN 0.178 nan 8.310 nan 0.000 0.484 38 L N 0.722 121.964 121.223 0.032 0.000 2.046 38 L HA -0.006 4.336 4.340 0.003 0.000 0.208 38 L C 2.629 179.575 176.870 0.127 0.000 1.077 38 L CA 1.336 56.206 54.840 0.049 0.000 0.747 38 L CB -0.535 41.581 42.059 0.094 0.000 0.896 38 L HN 0.325 nan 8.230 nan 0.000 0.432 39 I N -0.223 120.449 120.570 0.170 0.000 2.226 39 I HA -0.281 3.891 4.170 0.003 0.000 0.245 39 I C 2.751 178.979 176.117 0.186 0.000 1.100 39 I CA 1.178 62.618 61.300 0.233 0.000 1.374 39 I CB -0.447 37.698 38.000 0.242 0.000 1.057 39 I HN 0.205 nan 8.210 nan 0.000 0.413 40 A N 0.899 123.782 122.820 0.105 0.000 1.972 40 A HA -0.098 4.224 4.320 0.003 0.000 0.219 40 A C 2.406 180.011 177.584 0.035 0.000 1.169 40 A CA 1.733 53.807 52.037 0.063 0.000 0.635 40 A CB -1.260 17.746 19.000 0.010 0.000 0.810 40 A HN 0.471 nan 8.150 nan 0.000 0.446 41 G N -1.278 107.517 108.800 -0.007 0.000 2.421 41 G HA2 -0.249 3.712 3.960 0.003 0.000 0.216 41 G HA3 -0.249 3.712 3.960 0.003 0.000 0.216 41 G C 1.529 176.378 174.900 -0.084 0.000 1.171 41 G CA 1.053 46.100 45.100 -0.088 0.000 0.775 41 G HN 0.652 nan 8.290 nan 0.000 0.543 42 H N -0.424 118.669 119.070 0.038 0.000 2.389 42 H HA 0.035 4.593 4.556 0.003 0.000 0.299 42 H C 2.720 178.077 175.328 0.047 0.000 1.081 42 H CA 1.184 57.257 56.048 0.041 0.000 1.345 42 H CB -0.057 29.736 29.762 0.051 0.000 1.393 42 H HN 0.180 nan 8.280 nan 0.000 0.520 43 M N 0.146 119.852 119.600 0.176 0.000 2.175 43 M HA -0.105 4.377 4.480 0.003 0.000 0.264 43 M C 2.241 178.585 176.300 0.075 0.000 1.063 43 M CA 1.067 56.439 55.300 0.121 0.000 1.119 43 M CB -1.049 31.608 32.600 0.096 0.000 1.377 43 M HN 0.140 nan 8.290 nan 0.000 0.415 44 T N 0.440 115.025 114.554 0.053 0.000 2.674 44 T HA -0.141 4.210 4.350 0.003 0.000 0.265 44 T C 1.717 176.434 174.700 0.029 0.000 1.039 44 T CA 1.309 63.425 62.100 0.027 0.000 1.150 44 T CB -0.190 68.681 68.868 0.005 0.000 0.864 44 T HN 0.411 nan 8.240 nan 0.000 0.427 45 E N 0.637 120.855 120.200 0.030 0.000 2.130 45 E HA -0.117 4.234 4.350 0.003 0.000 0.196 45 E C 2.233 178.863 176.600 0.050 0.000 0.998 45 E CA 1.002 57.423 56.400 0.036 0.000 0.806 45 E CB -0.346 29.382 29.700 0.047 0.000 0.738 45 E HN 0.534 nan 8.360 nan 0.000 0.459 46 I N 0.568 121.178 120.570 0.066 0.000 2.233 46 I HA -0.248 3.924 4.170 0.003 0.000 0.243 46 I C 2.605 178.748 176.117 0.043 0.000 1.093 46 I CA 0.904 62.240 61.300 0.059 0.000 1.380 46 I CB -0.226 37.817 38.000 0.072 0.000 1.067 46 I HN 0.075 nan 8.210 nan 0.000 0.413 47 M N -0.116 119.509 119.600 0.041 0.000 2.213 47 M HA -0.249 4.233 4.480 0.003 0.000 0.263 47 M C 2.277 178.591 176.300 0.024 0.000 1.062 47 M CA 1.797 57.115 55.300 0.030 0.000 1.105 47 M CB -0.475 32.140 32.600 0.025 0.000 1.385 47 M HN 0.278 nan 8.290 nan 0.000 0.417 48 Q N 0.310 120.124 119.800 0.023 0.000 2.119 48 Q HA -0.076 4.266 4.340 0.003 0.000 0.201 48 Q C 2.017 178.027 176.000 0.018 0.000 0.972 48 Q CA 1.051 56.864 55.803 0.017 0.000 0.847 48 Q CB -0.149 28.598 28.738 0.014 0.000 0.903 48 Q HN 0.535 nan 8.270 nan 0.000 0.433 49 L N 0.330 121.567 121.223 0.022 0.000 2.362 49 L HA -0.117 4.225 4.340 0.003 0.000 0.219 49 L C 1.514 178.396 176.870 0.020 0.000 1.134 49 L CA 0.596 55.448 54.840 0.021 0.000 0.807 49 L CB 0.022 42.096 42.059 0.024 0.000 0.927 49 L HN 0.225 nan 8.230 nan 0.000 0.447 50 L N -0.334 120.902 121.223 0.021 0.000 2.685 50 L HA 0.139 4.481 4.340 0.003 0.000 0.233 50 L C 0.466 177.346 176.870 0.016 0.000 1.173 50 L CA -0.191 54.661 54.840 0.020 0.000 0.961 50 L CB -0.279 41.794 42.059 0.023 0.000 1.217 50 L HN 0.307 nan 8.230 nan 0.000 0.478 51 N N 0.221 118.929 118.700 0.014 0.000 2.678 51 N HA -0.209 4.533 4.740 0.003 0.000 0.250 51 N C 0.101 175.618 175.510 0.010 0.000 1.136 51 N CA 0.879 53.936 53.050 0.011 0.000 0.757 51 N CB -1.346 37.147 38.487 0.010 0.000 1.135 51 N HN 0.369 nan 8.380 nan 0.000 0.565 52 L N 0.798 122.028 121.223 0.012 0.000 2.426 52 L HA 0.111 4.453 4.340 0.003 0.000 0.271 52 L C 0.948 177.823 176.870 0.008 0.000 1.169 52 L CA -0.155 54.691 54.840 0.010 0.000 0.836 52 L CB 0.373 42.439 42.059 0.011 0.000 1.112 52 L HN -0.057 nan 8.230 nan 0.000 0.465 53 D N 2.584 122.988 120.400 0.006 0.000 2.453 53 D HA 0.156 4.798 4.640 0.003 0.000 0.223 53 D C 0.969 177.271 176.300 0.005 0.000 1.183 53 D CA -0.082 53.922 54.000 0.005 0.000 0.933 53 D CB 0.514 41.316 40.800 0.004 0.000 1.038 53 D HN 0.372 nan 8.370 nan 0.000 0.513 54 L N 2.555 123.781 121.223 0.006 0.000 2.450 54 L HA -0.080 4.261 4.340 0.003 0.000 0.224 54 L C 2.204 179.077 176.870 0.005 0.000 1.149 54 L CA 0.750 55.593 54.840 0.006 0.000 0.816 54 L CB -0.273 41.790 42.059 0.007 0.000 0.932 54 L HN 0.444 nan 8.230 nan 0.000 0.449 55 A N -0.652 122.170 122.820 0.004 0.000 2.016 55 A HA -0.137 4.185 4.320 0.003 0.000 0.217 55 A C 0.939 178.524 177.584 0.002 0.000 1.162 55 A CA 0.293 52.331 52.037 0.003 0.000 0.662 55 A CB -0.398 18.603 19.000 0.002 0.000 0.812 55 A HN 0.382 nan 8.150 nan 0.000 0.450 56 D N 0.598 121.000 120.400 0.002 0.000 2.449 56 D HA 0.003 4.645 4.640 0.003 0.000 0.236 56 D C 0.757 177.057 176.300 0.000 0.000 1.149 56 D CA 0.601 54.601 54.000 0.001 0.000 0.878 56 D CB 0.576 41.377 40.800 0.000 0.000 1.198 56 D HN 0.420 nan 8.370 nan 0.000 0.446 57 D N 1.100 121.499 120.400 -0.001 0.000 2.363 57 D HA -0.109 4.533 4.640 0.003 0.000 0.226 57 D C 1.005 177.303 176.300 -0.004 0.000 1.020 57 D CA 0.215 54.214 54.000 -0.002 0.000 0.892 57 D CB 0.142 40.941 40.800 -0.003 0.000 0.900 57 D HN 0.193 nan 8.370 nan 0.000 0.531 58 S N -0.457 115.240 115.700 -0.005 0.000 2.505 58 S HA 0.160 4.631 4.470 0.003 0.000 0.216 58 S C 1.712 176.306 174.600 -0.009 0.000 1.018 58 S CA -0.399 57.795 58.200 -0.009 0.000 0.911 58 S CB 0.080 63.274 63.200 -0.010 0.000 0.818 58 S HN 0.188 nan 8.310 nan 0.000 0.497 59 L N 0.819 122.040 121.223 -0.004 0.000 2.463 59 L HA 0.338 4.680 4.340 0.003 0.000 0.219 59 L C 2.328 179.200 176.870 0.003 0.000 1.088 59 L CA 0.336 55.175 54.840 -0.002 0.000 0.849 59 L CB -0.340 41.720 42.059 0.001 0.000 1.012 59 L HN 0.362 nan 8.230 nan 0.000 0.468 60 M N 0.152 119.756 119.600 0.005 0.000 2.108 60 M HA -0.232 4.250 4.480 0.003 0.000 0.257 60 M C 1.491 177.806 176.300 0.025 0.000 1.071 60 M CA 1.817 57.125 55.300 0.013 0.000 1.093 60 M CB 0.137 32.743 32.600 0.011 0.000 1.345 60 M HN 0.072 nan 8.290 nan 0.000 0.403 61 E N -0.744 119.467 120.200 0.020 0.000 2.444 61 E HA 0.064 4.415 4.350 0.003 0.000 0.191 61 E C 1.554 178.168 176.600 0.023 0.000 1.041 61 E CA 0.286 56.708 56.400 0.037 0.000 0.883 61 E CB 0.052 29.755 29.700 0.005 0.000 1.024 61 E HN 0.512 nan 8.360 nan 0.000 0.470 62 T N 1.250 115.809 114.554 0.009 0.000 2.701 62 T HA -0.084 4.268 4.350 0.003 0.000 0.263 62 T C -0.905 173.798 174.700 0.006 0.000 1.040 62 T CA 1.072 63.166 62.100 -0.010 0.000 1.147 62 T CB -0.896 67.963 68.868 -0.014 0.000 0.865 62 T HN 0.150 nan 8.240 nan 0.000 0.426 63 P HA -0.139 nan 4.420 nan 0.000 0.218 63 P C 1.236 178.590 177.300 0.089 0.000 1.148 63 P CA 1.101 64.227 63.100 0.043 0.000 0.822 63 P CB -0.052 31.673 31.700 0.041 0.000 0.784 64 H N 0.016 119.072 119.070 -0.023 0.000 2.363 64 H HA 0.062 4.619 4.556 0.003 0.000 0.301 64 H C 1.969 177.274 175.328 -0.039 0.000 1.074 64 H CA 1.534 57.570 56.048 -0.020 0.000 1.354 64 H CB -0.294 29.458 29.762 -0.016 0.000 1.397 64 H HN -0.055 nan 8.280 nan 0.000 0.516 65 R N -0.241 120.254 120.500 -0.010 0.000 2.073 65 R HA -0.073 4.268 4.340 0.003 0.000 0.234 65 R C 2.696 178.926 176.300 -0.117 0.000 1.134 65 R CA 1.610 57.643 56.100 -0.111 0.000 0.952 65 R CB -0.228 30.001 30.300 -0.118 0.000 0.850 65 R HN 0.318 nan 8.270 nan 0.000 0.433 66 I N 0.581 121.066 120.570 -0.141 0.000 2.127 66 I HA -0.318 3.854 4.170 0.003 0.000 0.241 66 I C 2.643 178.567 176.117 -0.322 0.000 1.075 66 I CA 1.454 62.564 61.300 -0.318 0.000 1.334 66 I CB -0.532 37.287 38.000 -0.301 0.000 1.040 66 I HN 0.236 nan 8.210 nan 0.000 0.405 67 A N 0.598 123.372 122.820 -0.076 0.000 1.908 67 A HA -0.277 4.044 4.320 0.003 0.000 0.218 67 A C 2.427 180.070 177.584 0.097 0.000 1.181 67 A CA 1.973 54.057 52.037 0.079 0.000 0.627 67 A CB -0.591 18.489 19.000 0.133 0.000 0.818 67 A HN 0.354 nan 8.150 nan 0.000 0.445 68 K N -0.799 119.644 120.400 0.071 0.000 2.148 68 K HA -0.096 4.225 4.320 0.003 0.000 0.204 68 K C 2.058 178.661 176.600 0.005 0.000 1.050 68 K CA 1.539 57.858 56.287 0.055 0.000 0.942 68 K CB -0.243 32.260 32.500 0.005 0.000 0.724 68 K HN 0.591 nan 8.250 nan 0.000 0.446 69 M N -0.221 119.337 119.600 -0.070 0.000 2.156 69 M HA -0.162 4.320 4.480 0.003 0.000 0.264 69 M C 1.465 177.738 176.300 -0.046 0.000 1.067 69 M CA 1.421 56.651 55.300 -0.116 0.000 1.131 69 M CB -0.109 32.359 32.600 -0.220 0.000 1.368 69 M HN 0.051 nan 8.290 nan 0.000 0.416 70 Y N 0.043 120.320 120.300 -0.038 0.000 2.242 70 Y HA -0.116 4.435 4.550 0.002 0.000 0.291 70 Y C 2.423 178.426 175.900 0.171 0.000 1.137 70 Y CA 1.115 59.246 58.100 0.053 0.000 1.181 70 Y CB -0.994 37.615 38.460 0.249 0.000 0.989 70 Y HN 0.092 nan 8.280 nan 0.000 0.527 71 V N -0.724 119.357 119.914 0.278 0.000 2.685 71 V HA -0.085 4.037 4.120 0.003 0.000 0.244 71 V C 1.379 177.549 176.094 0.126 0.000 1.054 71 V CA 1.599 64.021 62.300 0.202 0.000 1.076 71 V CB -0.145 31.779 31.823 0.168 0.000 0.725 71 V HN 0.207 nan 8.190 nan 0.000 0.467 72 D N -0.515 119.935 120.400 0.084 0.000 2.355 72 D HA 0.049 4.691 4.640 0.003 0.000 0.206 72 D C 1.589 177.898 176.300 0.015 0.000 1.010 72 D CA 0.487 54.515 54.000 0.046 0.000 0.875 72 D CB 0.634 41.452 40.800 0.031 0.000 0.966 72 D HN 0.581 nan 8.370 nan 0.000 0.512 73 E N 0.824 121.017 120.200 -0.012 0.000 2.720 73 E HA 0.153 4.504 4.350 0.003 0.000 0.260 73 E C 2.192 178.732 176.600 -0.101 0.000 0.967 73 E CA -0.275 56.090 56.400 -0.058 0.000 1.055 73 E CB -0.077 29.572 29.700 -0.085 0.000 2.411 73 E HN 0.050 nan 8.360 nan 0.000 0.570 74 I N -0.680 119.766 120.570 -0.207 0.000 2.657 74 I HA -0.129 4.043 4.170 0.003 0.000 0.261 74 I C 0.754 176.683 176.117 -0.314 0.000 1.212 74 I CA 1.400 62.500 61.300 -0.334 0.000 1.453 74 I CB -0.104 37.584 38.000 -0.520 0.000 1.092 74 I HN -0.012 nan 8.210 nan 0.000 0.452 75 F N 1.456 121.379 119.950 -0.044 0.000 2.698 75 F HA 0.263 4.792 4.527 0.002 0.000 0.304 75 F C 2.279 178.015 175.800 -0.105 0.000 1.108 75 F CA -0.400 57.540 58.000 -0.099 0.000 1.263 75 F CB -0.497 38.451 39.000 -0.087 0.000 1.013 75 F HN 0.127 nan 8.300 nan 0.000 0.532 76 S N -0.871 114.860 115.700 0.051 0.000 2.469 76 S HA -0.102 4.369 4.470 0.003 0.000 0.238 76 S C 2.237 176.798 174.600 -0.065 0.000 0.998 76 S CA 1.167 59.376 58.200 0.014 0.000 0.957 76 S CB -0.731 62.474 63.200 0.009 0.000 0.764 76 S HN 0.375 nan 8.310 nan 0.000 0.514 77 G N 1.134 109.795 108.800 -0.231 0.000 2.650 77 G HA2 0.168 4.130 3.960 0.003 0.000 0.214 77 G HA3 0.168 4.130 3.960 0.003 0.000 0.214 77 G C 1.245 175.695 174.900 -0.749 0.000 1.136 77 G CA 0.152 44.798 45.100 -0.757 0.000 0.789 77 G HN 0.522 nan 8.290 nan 0.000 0.536 78 L N 0.080 121.119 121.223 -0.308 0.000 2.291 78 L HA 0.068 4.410 4.340 0.003 0.000 0.214 78 L C 0.663 177.475 176.870 -0.096 0.000 1.120 78 L CA 0.457 55.181 54.840 -0.192 0.000 0.799 78 L CB 0.025 42.027 42.059 -0.096 0.000 0.925 78 L HN 0.129 nan 8.230 nan 0.000 0.446 79 D N -1.339 119.036 120.400 -0.042 0.000 2.427 79 D HA 0.048 4.690 4.640 0.003 0.000 0.226 79 D C 0.577 176.962 176.300 0.143 0.000 1.076 79 D CA -0.483 53.557 54.000 0.068 0.000 0.849 79 D CB 0.707 41.550 40.800 0.072 0.000 1.052 79 D HN -0.009 nan 8.370 nan 0.000 0.515 80 Y N 2.483 122.893 120.300 0.183 0.000 2.651 80 Y HA -0.076 4.476 4.550 0.003 0.000 0.293 80 Y C 2.292 178.248 175.900 0.093 0.000 1.151 80 Y CA 0.948 59.168 58.100 0.199 0.000 1.362 80 Y CB -0.137 38.342 38.460 0.031 0.000 0.973 80 Y HN 0.611 nan 8.280 nan 0.000 0.561 81 A N 0.002 122.930 122.820 0.180 0.000 2.121 81 A HA -0.137 4.185 4.320 0.003 0.000 0.218 81 A C 1.706 179.343 177.584 0.088 0.000 1.154 81 A CA 1.370 53.471 52.037 0.108 0.000 0.679 81 A CB -0.308 18.740 19.000 0.080 0.000 0.795 81 A HN 0.419 nan 8.150 nan 0.000 0.458 82 N N -1.234 117.533 118.700 0.112 0.000 2.280 82 N HA 0.102 4.843 4.740 0.003 0.000 0.192 82 N C -0.136 175.324 175.510 -0.083 0.000 1.109 82 N CA -0.246 52.847 53.050 0.072 0.000 0.855 82 N CB -0.058 38.509 38.487 0.133 0.000 0.974 82 N HN 0.448 nan 8.380 nan 0.000 0.482 83 F N 4.523 124.224 119.950 -0.416 0.000 2.602 83 F HA 0.070 4.599 4.527 0.003 0.000 0.367 83 F C -1.538 173.984 175.800 -0.464 0.000 1.126 83 F CA -1.420 56.030 58.000 -0.916 0.000 1.321 83 F CB 0.395 39.048 39.000 -0.577 0.000 1.094 83 F HN 0.015 nan 8.300 nan 0.000 0.594 84 P HA 0.057 nan 4.420 nan 0.000 0.272 84 P C -1.516 175.692 177.300 -0.154 0.000 1.223 84 P CA -0.361 62.493 63.100 -0.409 0.000 0.784 84 P CB 0.623 32.032 31.700 -0.485 0.000 0.923 85 K N 2.147 122.505 120.400 -0.070 0.000 2.349 85 K HA 0.295 4.616 4.320 0.003 0.000 0.288 85 K C 0.245 176.843 176.600 -0.003 0.000 1.058 85 K CA -0.464 55.824 56.287 0.002 0.000 0.953 85 K CB 0.321 32.819 32.500 -0.003 0.000 0.997 85 K HN 0.376 nan 8.250 nan 0.000 0.477 86 I N 2.930 123.527 120.570 0.045 0.000 2.440 86 I HA 0.178 4.350 4.170 0.003 0.000 0.294 86 I C 0.619 176.752 176.117 0.027 0.000 0.995 86 I CA -0.226 61.097 61.300 0.038 0.000 1.306 86 I CB 1.258 39.314 38.000 0.094 0.000 1.407 86 I HN 0.660 nan 8.210 nan 0.000 0.501 87 T N 4.779 119.342 114.554 0.016 0.000 3.109 87 T HA 0.724 5.076 4.350 0.003 0.000 0.311 87 T C -0.715 173.997 174.700 0.019 0.000 1.011 87 T CA -0.724 61.386 62.100 0.017 0.000 1.026 87 T CB 1.126 70.001 68.868 0.012 0.000 1.047 87 T HN 0.317 nan 8.240 nan 0.000 0.448 88 L N 2.985 124.223 121.223 0.025 0.000 2.271 88 L HA 0.861 5.203 4.340 0.003 0.000 0.265 88 L C -0.357 176.535 176.870 0.036 0.000 1.013 88 L CA -1.719 53.141 54.840 0.033 0.000 0.820 88 L CB 1.827 43.907 42.059 0.035 0.000 1.352 88 L HN 0.835 nan 8.230 nan 0.000 0.443 89 I N -2.756 117.841 120.570 0.046 0.000 2.692 89 I HA 0.431 4.603 4.170 0.003 0.000 0.293 89 I C -0.595 175.549 176.117 0.046 0.000 1.200 89 I CA -0.755 60.569 61.300 0.041 0.000 1.036 89 I CB 2.036 40.059 38.000 0.039 0.000 1.258 89 I HN 0.565 nan 8.210 nan 0.000 0.421 90 E N 3.405 123.627 120.200 0.037 0.000 2.608 90 E HA -0.150 4.202 4.350 0.003 0.000 0.259 90 E C -0.064 176.559 176.600 0.039 0.000 0.951 90 E CA 0.185 56.607 56.400 0.036 0.000 0.945 90 E CB 0.439 30.155 29.700 0.027 0.000 0.916 90 E HN 0.612 nan 8.360 nan 0.000 0.477 91 N N 4.203 122.928 118.700 0.043 0.000 2.971 91 N HA -0.022 4.719 4.740 0.003 0.000 0.294 91 N C 0.007 175.533 175.510 0.027 0.000 1.210 91 N CA 0.319 53.393 53.050 0.040 0.000 1.157 91 N CB 0.196 38.710 38.487 0.045 0.000 1.450 91 N HN 0.380 nan 8.380 nan 0.000 0.527 92 K N 0.951 121.365 120.400 0.024 0.000 2.296 92 K HA 0.002 4.323 4.320 0.003 0.000 0.200 92 K C 0.898 177.507 176.600 0.014 0.000 1.048 92 K CA 0.907 57.205 56.287 0.018 0.000 0.966 92 K CB 0.161 32.671 32.500 0.017 0.000 0.754 92 K HN 0.401 nan 8.250 nan 0.000 0.466 93 M N 0.636 120.246 119.600 0.015 0.000 2.618 93 M HA 0.048 4.530 4.480 0.003 0.000 0.240 93 M C -0.273 176.031 176.300 0.006 0.000 1.123 93 M CA 0.567 55.874 55.300 0.011 0.000 1.060 93 M CB -0.217 32.390 32.600 0.012 0.000 1.535 93 M HN -0.174 nan 8.290 nan 0.000 0.507 94 K N 0.138 120.543 120.400 0.008 0.000 3.311 94 K HA -0.125 4.197 4.320 0.003 0.000 0.270 94 K C -0.925 175.672 176.600 -0.005 0.000 0.927 94 K CA 0.179 56.468 56.287 0.003 0.000 0.706 94 K CB -2.102 30.399 32.500 0.001 0.000 1.418 94 K HN 0.187 nan 8.250 nan 0.000 0.459 95 V N 2.424 122.333 119.914 -0.008 0.000 2.324 95 V HA -0.037 4.085 4.120 0.003 0.000 0.244 95 V C 1.182 177.252 176.094 -0.039 0.000 1.144 95 V CA 0.593 62.878 62.300 -0.025 0.000 1.158 95 V CB 0.003 31.805 31.823 -0.034 0.000 1.254 95 V HN 0.444 nan 8.190 nan 0.000 0.492 96 D N 2.424 122.804 120.400 -0.034 0.000 2.434 96 D HA 0.083 4.724 4.640 0.003 0.000 0.232 96 D C 0.227 176.495 176.300 -0.053 0.000 1.166 96 D CA -0.179 53.796 54.000 -0.041 0.000 0.830 96 D CB 0.714 41.495 40.800 -0.031 0.000 0.960 96 D HN 0.425 nan 8.370 nan 0.000 0.497 97 E N 0.906 121.070 120.200 -0.060 0.000 2.312 97 E HA 0.281 4.633 4.350 0.003 0.000 0.267 97 E C 0.433 176.987 176.600 -0.076 0.000 0.894 97 E CA -0.889 55.479 56.400 -0.054 0.000 0.773 97 E CB 2.384 32.066 29.700 -0.030 0.000 1.241 97 E HN 0.254 nan 8.360 nan 0.000 0.432 98 M N -0.359 119.220 119.600 -0.034 0.000 2.245 98 M HA 0.335 4.817 4.480 0.003 0.000 0.330 98 M C -0.508 175.763 176.300 -0.047 0.000 1.098 98 M CA -0.257 55.040 55.300 -0.006 0.000 1.172 98 M CB 0.341 33.072 32.600 0.218 0.000 1.467 98 M HN -0.010 nan 8.290 nan 0.000 0.454 99 V N 2.553 122.374 119.914 -0.156 0.000 2.417 99 V HA 0.446 4.567 4.120 0.003 0.000 0.291 99 V C -0.216 175.939 176.094 0.102 0.000 1.024 99 V CA -0.445 61.806 62.300 -0.081 0.000 0.861 99 V CB 1.850 33.547 31.823 -0.211 0.000 0.985 99 V HN 1.026 nan 8.190 nan 0.000 0.436 100 T N 4.390 119.024 114.554 0.134 0.000 2.792 100 T HA 0.525 4.877 4.350 0.003 0.000 0.280 100 T C -0.478 174.309 174.700 0.145 0.000 0.990 100 T CA -0.383 61.822 62.100 0.174 0.000 0.960 100 T CB 1.576 70.545 68.868 0.168 0.000 0.939 100 T HN 0.308 nan 8.240 nan 0.000 0.439 101 V N 5.627 125.633 119.914 0.153 0.000 2.313 101 V HA 0.456 4.577 4.120 0.003 0.000 0.278 101 V C 0.485 176.637 176.094 0.098 0.000 1.017 101 V CA -0.891 61.477 62.300 0.114 0.000 0.823 101 V CB 0.613 32.500 31.823 0.107 0.000 1.010 101 V HN 0.795 nan 8.190 nan 0.000 0.443 102 R N 2.486 123.035 120.500 0.082 0.000 2.782 102 R HA 0.538 4.880 4.340 0.003 0.000 0.258 102 R C -0.343 175.987 176.300 0.051 0.000 1.055 102 R CA -0.640 55.502 56.100 0.070 0.000 1.065 102 R CB 0.817 31.174 30.300 0.095 0.000 1.172 102 R HN 0.514 nan 8.270 nan 0.000 0.510 103 D N 0.177 120.599 120.400 0.037 0.000 2.811 103 D HA -0.157 4.485 4.640 0.003 0.000 0.231 103 D C -0.281 176.025 176.300 0.009 0.000 1.157 103 D CA 1.074 55.083 54.000 0.015 0.000 0.716 103 D CB -0.855 39.953 40.800 0.013 0.000 1.077 103 D HN 0.501 nan 8.370 nan 0.000 0.428 104 I N 1.122 121.703 120.570 0.019 0.000 2.587 104 I HA -0.063 4.109 4.170 0.003 0.000 0.284 104 I C 1.308 177.428 176.117 0.005 0.000 1.134 104 I CA 0.518 61.828 61.300 0.016 0.000 1.410 104 I CB 0.484 38.501 38.000 0.028 0.000 1.392 104 I HN -0.217 nan 8.210 nan 0.000 0.545 105 T N 8.185 122.737 114.554 -0.003 0.000 2.867 105 T HA 0.237 4.588 4.350 0.003 0.000 0.297 105 T C -0.235 174.460 174.700 -0.007 0.000 0.989 105 T CA 0.158 62.251 62.100 -0.010 0.000 1.159 105 T CB 0.104 68.963 68.868 -0.015 0.000 0.928 105 T HN 0.350 nan 8.240 nan 0.000 0.538 106 L N 5.096 126.313 121.223 -0.010 0.000 2.446 106 L HA 0.572 4.914 4.340 0.003 0.000 0.268 106 L C -0.294 176.564 176.870 -0.020 0.000 0.975 106 L CA -0.503 54.332 54.840 -0.008 0.000 0.848 106 L CB 1.543 43.603 42.059 0.002 0.000 1.225 106 L HN 0.700 nan 8.230 nan 0.000 0.410 107 T N 0.699 115.237 114.554 -0.027 0.000 2.812 107 T HA 0.703 5.055 4.350 0.003 0.000 0.282 107 T C -0.435 174.237 174.700 -0.046 0.000 0.990 107 T CA -0.546 61.531 62.100 -0.039 0.000 0.960 107 T CB 1.812 70.651 68.868 -0.049 0.000 0.948 107 T HN 0.520 nan 8.240 nan 0.000 0.438 108 S N 1.730 117.400 115.700 -0.049 0.000 2.911 108 S HA 0.876 5.348 4.470 0.003 0.000 0.319 108 S C -1.141 173.435 174.600 -0.039 0.000 1.154 108 S CA -0.657 57.517 58.200 -0.043 0.000 0.857 108 S CB 1.554 64.737 63.200 -0.028 0.000 1.279 108 S HN 0.951 nan 8.310 nan 0.000 0.593 109 T N 1.268 115.817 114.554 -0.008 0.000 2.912 109 T HA 0.470 4.822 4.350 0.003 0.000 0.299 109 T C -0.181 174.542 174.700 0.039 0.000 1.052 109 T CA -0.622 61.485 62.100 0.012 0.000 0.996 109 T CB 0.511 69.387 68.868 0.013 0.000 1.070 109 T HN 0.991 nan 8.240 nan 0.000 0.465 110 C N 2.124 121.482 119.300 0.097 0.000 2.601 110 C HA 0.471 4.933 4.460 0.003 0.000 0.409 110 C C 1.644 176.730 174.990 0.160 0.000 1.293 110 C CA -0.556 58.561 59.018 0.166 0.000 2.101 110 C CB -0.465 27.441 27.740 0.276 0.000 2.639 110 C HN 1.090 nan 8.230 nan 0.000 0.592 111 E N 1.987 122.271 120.200 0.141 0.000 2.502 111 E HA -0.035 4.316 4.350 0.003 0.000 0.194 111 E C 1.466 178.229 176.600 0.271 0.000 1.062 111 E CA 0.916 57.419 56.400 0.172 0.000 0.867 111 E CB -0.003 29.747 29.700 0.083 0.000 0.888 111 E HN 0.864 nan 8.360 nan 0.000 0.510 112 S N 0.215 116.070 115.700 0.259 0.000 2.439 112 S HA -0.022 4.450 4.470 0.003 0.000 0.224 112 S C 1.502 176.125 174.600 0.039 0.000 1.029 112 S CA 0.340 58.639 58.200 0.164 0.000 0.946 112 S CB -0.388 62.966 63.200 0.258 0.000 0.797 112 S HN 0.439 nan 8.310 nan 0.000 0.504 113 H N -1.125 118.089 119.070 0.239 0.000 3.233 113 H HA 0.311 4.869 4.556 0.002 0.000 0.263 113 H C -0.707 174.853 175.328 0.388 0.000 1.168 113 H CA -0.299 55.889 56.048 0.233 0.000 1.159 113 H CB 0.472 30.337 29.762 0.172 0.000 1.593 113 H HN 0.268 nan 8.280 nan 0.000 0.580 114 F N 1.376 121.452 119.950 0.209 0.000 3.039 114 F HA -0.213 4.316 4.527 0.004 0.000 0.287 114 F C -0.307 175.620 175.800 0.212 0.000 0.956 114 F CA 0.094 58.223 58.000 0.215 0.000 0.971 114 F CB -1.945 37.166 39.000 0.185 0.000 0.943 114 F HN -0.127 nan 8.300 nan 0.000 0.766 115 V N -0.700 119.384 119.914 0.283 0.000 2.960 115 V HA 0.468 4.590 4.120 0.003 0.000 0.315 115 V C 0.688 176.858 176.094 0.127 0.000 1.087 115 V CA -1.018 61.400 62.300 0.197 0.000 0.982 115 V CB 2.268 34.218 31.823 0.212 0.000 1.039 115 V HN 0.169 nan 8.190 nan 0.000 0.437 116 T N 4.077 118.674 114.554 0.072 0.000 2.908 116 T HA 0.258 4.609 4.350 0.003 0.000 0.301 116 T C -0.131 174.653 174.700 0.141 0.000 1.019 116 T CA 0.761 62.883 62.100 0.036 0.000 1.152 116 T CB -0.231 68.559 68.868 -0.129 0.000 0.966 116 T HN 0.351 nan 8.240 nan 0.000 0.540 117 I N 3.380 123.965 120.570 0.024 0.000 2.390 117 I HA 0.216 4.388 4.170 0.003 0.000 0.283 117 I C -0.275 175.822 176.117 -0.034 0.000 1.016 117 I CA -0.703 60.541 61.300 -0.094 0.000 1.151 117 I CB 1.385 39.237 38.000 -0.247 0.000 1.293 117 I HN 0.544 nan 8.210 nan 0.000 0.458 118 D N 5.816 126.244 120.400 0.046 0.000 2.427 118 D HA 0.605 5.247 4.640 0.003 0.000 0.226 118 D C -0.076 176.224 176.300 0.000 0.000 1.076 118 D CA -0.082 53.950 54.000 0.052 0.000 0.849 118 D CB 1.196 42.098 40.800 0.170 0.000 1.052 118 D HN 0.626 nan 8.370 nan 0.000 0.515 119 G N 2.071 110.859 108.800 -0.021 0.000 3.022 119 G HA2 0.618 4.580 3.960 0.003 0.000 0.284 119 G HA3 0.618 4.580 3.960 0.003 0.000 0.284 119 G C -1.266 173.624 174.900 -0.016 0.000 1.375 119 G CA -0.825 44.262 45.100 -0.022 0.000 0.902 119 G HN 0.285 nan 8.290 nan 0.000 0.538 120 K N -0.536 119.857 120.400 -0.012 0.000 2.507 120 K HA 0.719 5.041 4.320 0.003 0.000 0.251 120 K C -0.319 176.284 176.600 0.004 0.000 0.943 120 K CA -0.223 56.058 56.287 -0.010 0.000 0.794 120 K CB 1.850 34.336 32.500 -0.023 0.000 1.188 120 K HN 0.814 nan 8.250 nan 0.000 0.428 121 A N 1.780 124.609 122.820 0.015 0.000 2.294 121 A HA 0.810 5.132 4.320 0.003 0.000 0.330 121 A C -0.798 176.811 177.584 0.042 0.000 1.133 121 A CA -0.412 51.644 52.037 0.033 0.000 0.836 121 A CB 1.055 20.079 19.000 0.041 0.000 1.190 121 A HN 0.559 nan 8.150 nan 0.000 0.492 122 T N 0.972 115.567 114.554 0.069 0.000 3.050 122 T HA 0.490 4.842 4.350 0.003 0.000 0.310 122 T C -1.104 173.704 174.700 0.180 0.000 0.978 122 T CA -0.220 61.936 62.100 0.092 0.000 1.013 122 T CB 1.019 69.900 68.868 0.023 0.000 1.000 122 T HN 0.494 nan 8.240 nan 0.000 0.447 123 V N 2.557 122.567 119.914 0.160 0.000 2.628 123 V HA 0.958 5.080 4.120 0.003 0.000 0.306 123 V C -0.189 176.014 176.094 0.182 0.000 1.045 123 V CA -0.653 61.729 62.300 0.137 0.000 0.905 123 V CB 1.749 33.615 31.823 0.072 0.000 0.997 123 V HN 1.061 nan 8.190 nan 0.000 0.436 124 A N 4.269 127.127 122.820 0.063 0.000 2.515 124 A HA 0.999 5.321 4.320 0.003 0.000 0.298 124 A C -1.541 176.087 177.584 0.074 0.000 1.059 124 A CA -0.541 51.555 52.037 0.099 0.000 0.698 124 A CB 1.944 21.017 19.000 0.123 0.000 1.289 124 A HN 1.420 nan 8.150 nan 0.000 0.404 125 Y N -1.043 119.324 120.300 0.112 0.000 2.609 125 Y HA 0.762 5.314 4.550 0.003 0.000 0.336 125 Y C -1.609 174.453 175.900 0.269 0.000 1.129 125 Y CA -1.776 56.461 58.100 0.228 0.000 1.040 125 Y CB 0.792 39.318 38.460 0.110 0.000 1.310 125 Y HN 0.495 nan 8.280 nan 0.000 0.460 126 I N 4.104 124.760 120.570 0.143 0.000 2.330 126 I HA 0.398 4.570 4.170 0.003 0.000 0.286 126 I C -2.478 173.619 176.117 -0.034 0.000 1.025 126 I CA -2.162 59.097 61.300 -0.067 0.000 1.197 126 I CB 1.584 39.543 38.000 -0.068 0.000 1.358 126 I HN 0.397 nan 8.210 nan 0.000 0.467 127 P HA 0.042 nan 4.420 nan 0.000 0.264 127 P C -0.167 177.166 177.300 0.055 0.000 1.193 127 P CA 0.071 63.191 63.100 0.034 0.000 0.763 127 P CB 1.075 32.757 31.700 -0.030 0.000 0.810 128 K N 2.498 122.959 120.400 0.102 0.000 4.259 128 K HA 0.078 4.399 4.320 0.003 0.000 0.182 128 K C 0.896 177.532 176.600 0.059 0.000 1.151 128 K CA -0.102 56.223 56.287 0.063 0.000 1.809 128 K CB -0.131 32.408 32.500 0.067 0.000 2.506 128 K HN 0.171 nan 8.250 nan 0.000 0.516 129 D N 0.661 121.097 120.400 0.059 0.000 2.194 129 D HA -0.034 4.608 4.640 0.003 0.000 0.204 129 D C 0.336 176.672 176.300 0.059 0.000 0.964 129 D CA 0.719 54.749 54.000 0.049 0.000 0.846 129 D CB 0.291 41.114 40.800 0.039 0.000 0.962 129 D HN 0.315 nan 8.370 nan 0.000 0.490 130 S N -0.587 115.163 115.700 0.083 0.000 2.570 130 S HA 0.593 5.065 4.470 0.003 0.000 0.286 130 S C -0.550 174.140 174.600 0.149 0.000 1.099 130 S CA -0.917 57.338 58.200 0.091 0.000 0.913 130 S CB 2.750 65.991 63.200 0.069 0.000 1.085 130 S HN -0.177 nan 8.310 nan 0.000 0.480 131 V N 2.497 122.495 119.914 0.140 0.000 2.472 131 V HA 0.506 4.628 4.120 0.003 0.000 0.290 131 V C 0.025 176.206 176.094 0.145 0.000 1.037 131 V CA -0.794 61.630 62.300 0.207 0.000 0.908 131 V CB 1.460 33.373 31.823 0.150 0.000 0.985 131 V HN 0.940 nan 8.190 nan 0.000 0.454 132 I N 2.538 123.192 120.570 0.140 0.000 2.664 132 I HA 0.681 4.853 4.170 0.003 0.000 0.308 132 I C 0.933 177.081 176.117 0.052 0.000 0.984 132 I CA -0.275 61.040 61.300 0.025 0.000 1.213 132 I CB 1.447 39.373 38.000 -0.123 0.000 1.379 132 I HN 0.723 nan 8.210 nan 0.000 0.501 133 G N 5.963 114.778 108.800 0.024 0.000 2.354 133 G HA2 0.212 4.174 3.960 0.003 0.000 0.266 133 G HA3 0.212 4.174 3.960 0.003 0.000 0.266 133 G C 0.799 175.714 174.900 0.025 0.000 1.242 133 G CA -0.375 44.742 45.100 0.029 0.000 0.923 133 G HN 0.802 nan 8.290 nan 0.000 0.476 134 L N 2.564 123.816 121.223 0.047 0.000 2.030 134 L HA -0.302 4.039 4.340 0.003 0.000 0.222 134 L C 3.244 180.128 176.870 0.023 0.000 1.082 134 L CA 2.209 57.080 54.840 0.051 0.000 0.785 134 L CB -0.577 41.517 42.059 0.058 0.000 0.895 134 L HN 0.717 nan 8.230 nan 0.000 0.439 135 S N -0.851 114.856 115.700 0.011 0.000 2.419 135 S HA -0.160 4.311 4.470 0.003 0.000 0.235 135 S C 1.881 176.467 174.600 -0.024 0.000 1.019 135 S CA 0.788 58.986 58.200 -0.005 0.000 0.982 135 S CB -0.279 62.916 63.200 -0.009 0.000 0.789 135 S HN 0.309 nan 8.310 nan 0.000 0.490 136 K N 1.435 121.817 120.400 -0.030 0.000 2.147 136 K HA 0.131 4.453 4.320 0.003 0.000 0.205 136 K C 1.961 178.524 176.600 -0.060 0.000 1.049 136 K CA 0.955 57.207 56.287 -0.058 0.000 0.936 136 K CB -0.732 31.737 32.500 -0.051 0.000 0.722 136 K HN 0.510 nan 8.250 nan 0.000 0.446 137 I N 1.635 122.184 120.570 -0.036 0.000 2.163 137 I HA -0.289 3.882 4.170 0.003 0.000 0.240 137 I C 1.972 178.086 176.117 -0.005 0.000 1.081 137 I CA 1.084 62.369 61.300 -0.024 0.000 1.353 137 I CB -0.340 37.657 38.000 -0.005 0.000 1.054 137 I HN 0.268 nan 8.210 nan 0.000 0.407 138 N N 0.825 119.524 118.700 -0.002 0.000 2.069 138 N HA -0.201 4.540 4.740 0.003 0.000 0.191 138 N C 1.929 177.430 175.510 -0.015 0.000 1.031 138 N CA 1.246 54.296 53.050 0.000 0.000 0.852 138 N CB -0.256 38.230 38.487 -0.002 0.000 1.018 138 N HN 0.403 nan 8.380 nan 0.000 0.423 139 R N 0.974 121.445 120.500 -0.048 0.000 2.080 139 R HA -0.051 4.291 4.340 0.003 0.000 0.236 139 R C 2.429 178.664 176.300 -0.108 0.000 1.137 139 R CA 1.007 57.053 56.100 -0.090 0.000 0.943 139 R CB -0.527 29.689 30.300 -0.139 0.000 0.846 139 R HN 0.273 nan 8.270 nan 0.000 0.431 140 I N 0.541 121.041 120.570 -0.116 0.000 2.127 140 I HA -0.281 3.891 4.170 0.003 0.000 0.241 140 I C 2.456 178.671 176.117 0.163 0.000 1.075 140 I CA 1.303 62.570 61.300 -0.055 0.000 1.334 140 I CB -0.430 37.590 38.000 0.032 0.000 1.040 140 I HN -0.021 nan 8.210 nan 0.000 0.405 141 V N 0.371 120.363 119.914 0.129 0.000 2.282 141 V HA -0.305 3.816 4.120 0.003 0.000 0.249 141 V C 2.485 178.651 176.094 0.119 0.000 1.057 141 V CA 1.765 64.155 62.300 0.150 0.000 1.032 141 V CB -0.665 31.206 31.823 0.081 0.000 0.645 141 V HN 0.479 nan 8.190 nan 0.000 0.447 142 Q N -1.429 118.404 119.800 0.055 0.000 2.297 142 Q HA -0.115 4.226 4.340 0.003 0.000 0.204 142 Q C 2.018 178.017 176.000 -0.001 0.000 0.962 142 Q CA 1.310 57.124 55.803 0.018 0.000 0.879 142 Q CB -0.322 28.413 28.738 -0.006 0.000 0.947 142 Q HN 0.721 nan 8.270 nan 0.000 0.462 143 F N 0.168 120.002 119.950 -0.194 0.000 2.113 143 F HA -0.176 4.353 4.527 0.004 0.000 0.297 143 F C 1.586 177.163 175.800 -0.372 0.000 1.103 143 F CA 1.159 58.941 58.000 -0.363 0.000 1.248 143 F CB -0.357 38.264 39.000 -0.631 0.000 0.999 143 F HN -0.072 nan 8.300 nan 0.000 0.475 144 F N 0.476 120.321 119.950 -0.175 0.000 2.407 144 F HA 0.072 4.600 4.527 0.003 0.000 0.299 144 F C 2.483 178.177 175.800 -0.178 0.000 1.097 144 F CA 0.854 58.707 58.000 -0.246 0.000 1.422 144 F CB -1.275 37.708 39.000 -0.028 0.000 1.067 144 F HN 0.098 nan 8.300 nan 0.000 0.539 145 A N -0.781 122.054 122.820 0.025 0.000 1.898 145 A HA -0.119 4.203 4.320 0.003 0.000 0.216 145 A C 1.558 179.117 177.584 -0.042 0.000 1.181 145 A CA 0.783 52.823 52.037 0.005 0.000 0.620 145 A CB -0.516 18.486 19.000 0.004 0.000 0.819 145 A HN 0.146 nan 8.150 nan 0.000 0.442 146 Q N 1.063 120.799 119.800 -0.106 0.000 3.034 146 Q HA 0.197 4.539 4.340 0.003 0.000 0.249 146 Q C -0.486 175.496 176.000 -0.031 0.000 1.282 146 Q CA 0.642 56.392 55.803 -0.089 0.000 0.918 146 Q CB -0.622 28.044 28.738 -0.122 0.000 1.772 146 Q HN 0.590 nan 8.270 nan 0.000 0.498 147 R N -0.181 120.356 120.500 0.062 0.000 2.716 147 R HA 0.421 4.763 4.340 0.003 0.000 0.271 147 R C -2.898 173.429 176.300 0.045 0.000 1.028 147 R CA -2.088 54.046 56.100 0.056 0.000 0.883 147 R CB 1.197 31.438 30.300 -0.099 0.000 1.250 147 R HN -0.019 nan 8.270 nan 0.000 0.465 148 P HA 0.097 nan 4.420 nan 0.000 0.276 148 P C -1.036 176.211 177.300 -0.088 0.000 1.243 148 P CA -0.049 62.891 63.100 -0.266 0.000 0.768 148 P CB 0.808 32.183 31.700 -0.541 0.000 0.856 149 Q N 1.468 121.262 119.800 -0.011 0.000 2.458 149 Q HA 0.548 4.889 4.340 0.003 0.000 0.282 149 Q C -1.056 174.986 176.000 0.070 0.000 1.106 149 Q CA -0.955 54.864 55.803 0.027 0.000 0.814 149 Q CB 2.646 31.404 28.738 0.035 0.000 1.425 149 Q HN 0.095 nan 8.270 nan 0.000 0.437 150 V N 2.004 121.960 119.914 0.070 0.000 2.350 150 V HA 0.133 4.255 4.120 0.003 0.000 0.285 150 V C 1.327 177.477 176.094 0.093 0.000 1.014 150 V CA -0.342 62.013 62.300 0.091 0.000 0.831 150 V CB 1.350 33.207 31.823 0.057 0.000 1.000 150 V HN 0.805 nan 8.190 nan 0.000 0.433 151 Q N 2.597 122.488 119.800 0.152 0.000 2.197 151 Q HA -0.294 4.048 4.340 0.003 0.000 0.211 151 Q C 1.608 177.652 176.000 0.074 0.000 0.993 151 Q CA 2.561 58.442 55.803 0.131 0.000 0.883 151 Q CB 0.293 29.168 28.738 0.228 0.000 0.916 151 Q HN 0.884 nan 8.270 nan 0.000 0.418 152 E N -0.138 120.096 120.200 0.057 0.000 2.051 152 E HA -0.207 4.145 4.350 0.003 0.000 0.192 152 E C 1.873 178.482 176.600 0.015 0.000 0.991 152 E CA 1.533 57.951 56.400 0.031 0.000 0.799 152 E CB -0.235 29.478 29.700 0.022 0.000 0.748 152 E HN 0.312 nan 8.360 nan 0.000 0.449 153 R N 0.481 120.990 120.500 0.015 0.000 2.092 153 R HA -0.104 4.238 4.340 0.003 0.000 0.231 153 R C 2.197 178.486 176.300 -0.018 0.000 1.119 153 R CA 0.917 57.015 56.100 -0.002 0.000 0.970 153 R CB -0.341 29.963 30.300 0.007 0.000 0.864 153 R HN 0.226 nan 8.270 nan 0.000 0.440 154 L N 1.387 122.614 121.223 0.006 0.000 2.079 154 L HA -0.141 4.200 4.340 0.003 0.000 0.210 154 L C 1.797 178.651 176.870 -0.027 0.000 1.081 154 L CA 2.205 57.049 54.840 0.006 0.000 0.752 154 L CB -0.758 41.324 42.059 0.038 0.000 0.896 154 L HN 0.197 nan 8.230 nan 0.000 0.433 155 T N -1.033 113.513 114.554 -0.014 0.000 2.777 155 T HA -0.137 4.214 4.350 0.003 0.000 0.266 155 T C 1.828 176.490 174.700 -0.062 0.000 1.040 155 T CA 1.187 63.273 62.100 -0.023 0.000 1.141 155 T CB -0.172 68.697 68.868 0.001 0.000 0.868 155 T HN 0.383 nan 8.240 nan 0.000 0.444 156 Q N 1.251 121.011 119.800 -0.066 0.000 2.084 156 Q HA -0.080 4.261 4.340 0.003 0.000 0.202 156 Q C 2.481 178.391 176.000 -0.150 0.000 0.978 156 Q CA 1.354 57.107 55.803 -0.084 0.000 0.844 156 Q CB -0.347 28.355 28.738 -0.060 0.000 0.898 156 Q HN 0.662 nan 8.270 nan 0.000 0.426 157 Q N 0.071 119.736 119.800 -0.226 0.000 2.030 157 Q HA -0.129 4.213 4.340 0.003 0.000 0.204 157 Q C 2.240 177.892 176.000 -0.580 0.000 0.986 157 Q CA 1.064 56.587 55.803 -0.467 0.000 0.843 157 Q CB -0.140 28.208 28.738 -0.650 0.000 0.904 157 Q HN 0.357 nan 8.270 nan 0.000 0.420 158 I N 0.594 120.924 120.570 -0.401 0.000 2.151 158 I HA -0.281 3.891 4.170 0.003 0.000 0.243 158 I C 2.394 178.444 176.117 -0.112 0.000 1.080 158 I CA 0.967 62.155 61.300 -0.186 0.000 1.339 158 I CB -0.820 37.159 38.000 -0.036 0.000 1.039 158 I HN 0.267 nan 8.210 nan 0.000 0.409 159 L N 1.436 122.591 121.223 -0.114 0.000 1.932 159 L HA -0.232 4.110 4.340 0.003 0.000 0.217 159 L C 2.495 179.329 176.870 -0.061 0.000 1.077 159 L CA 1.999 56.789 54.840 -0.083 0.000 0.765 159 L CB -0.800 41.209 42.059 -0.083 0.000 0.888 159 L HN 0.045 nan 8.230 nan 0.000 0.433 160 I N 0.263 120.788 120.570 -0.074 0.000 2.143 160 I HA -0.363 3.808 4.170 0.003 0.000 0.245 160 I C 2.730 178.845 176.117 -0.004 0.000 1.068 160 I CA 1.827 63.101 61.300 -0.044 0.000 1.326 160 I CB -2.301 35.663 38.000 -0.061 0.000 1.028 160 I HN 0.438 nan 8.210 nan 0.000 0.412 161 A N 0.840 123.658 122.820 -0.005 0.000 1.908 161 A HA -0.163 4.158 4.320 0.003 0.000 0.218 161 A C 2.454 180.126 177.584 0.147 0.000 1.181 161 A CA 1.511 53.642 52.037 0.156 0.000 0.627 161 A CB -0.862 18.327 19.000 0.315 0.000 0.818 161 A HN 0.444 nan 8.150 nan 0.000 0.445 162 L N -0.866 120.400 121.223 0.072 0.000 2.109 162 L HA -0.199 4.143 4.340 0.003 0.000 0.207 162 L C 2.881 179.755 176.870 0.006 0.000 1.086 162 L CA 1.151 56.004 54.840 0.022 0.000 0.760 162 L CB -0.540 41.501 42.059 -0.029 0.000 0.910 162 L HN 0.492 nan 8.230 nan 0.000 0.437 163 Q N -0.621 119.188 119.800 0.015 0.000 2.124 163 Q HA -0.161 4.181 4.340 0.003 0.000 0.202 163 Q C 2.154 178.172 176.000 0.029 0.000 0.977 163 Q CA 1.962 57.779 55.803 0.024 0.000 0.850 163 Q CB -0.290 28.459 28.738 0.018 0.000 0.901 163 Q HN 0.511 nan 8.270 nan 0.000 0.429 164 T N 1.865 116.440 114.554 0.035 0.000 2.701 164 T HA -0.075 4.277 4.350 0.003 0.000 0.263 164 T C 2.006 176.730 174.700 0.040 0.000 1.040 164 T CA 0.844 62.965 62.100 0.035 0.000 1.147 164 T CB -0.271 68.622 68.868 0.042 0.000 0.865 164 T HN 0.160 nan 8.240 nan 0.000 0.426 165 L N 0.372 121.632 121.223 0.062 0.000 2.131 165 L HA -0.006 4.336 4.340 0.003 0.000 0.210 165 L C 2.275 179.160 176.870 0.025 0.000 1.092 165 L CA 1.112 55.987 54.840 0.059 0.000 0.759 165 L CB -0.524 41.596 42.059 0.101 0.000 0.903 165 L HN 0.247 nan 8.230 nan 0.000 0.435 166 L N -0.598 120.629 121.223 0.006 0.000 2.509 166 L HA 0.168 4.510 4.340 0.003 0.000 0.222 166 L C 1.171 178.069 176.870 0.046 0.000 1.123 166 L CA 0.311 55.156 54.840 0.007 0.000 0.856 166 L CB -0.338 41.703 42.059 -0.030 0.000 0.985 166 L HN 0.411 nan 8.230 nan 0.000 0.456 167 G N 1.399 110.223 108.800 0.040 0.000 2.351 167 G HA2 -0.222 3.740 3.960 0.003 0.000 0.297 167 G HA3 -0.222 3.740 3.960 0.003 0.000 0.297 167 G C -0.078 174.853 174.900 0.052 0.000 1.054 167 G CA 0.449 45.573 45.100 0.040 0.000 1.123 167 G HN 0.302 nan 8.290 nan 0.000 0.512 168 T N -1.000 113.590 114.554 0.059 0.000 2.893 168 T HA 0.394 4.746 4.350 0.003 0.000 0.337 168 T C 0.444 175.186 174.700 0.070 0.000 1.587 168 T CA -0.671 61.472 62.100 0.071 0.000 1.066 168 T CB 1.275 70.212 68.868 0.114 0.000 1.414 168 T HN 0.023 nan 8.240 nan 0.000 0.488 169 N N 0.879 119.617 118.700 0.063 0.000 2.325 169 N HA 0.050 4.792 4.740 0.003 0.000 0.182 169 N C 0.106 175.684 175.510 0.112 0.000 1.088 169 N CA 0.072 53.160 53.050 0.063 0.000 0.879 169 N CB 0.102 38.612 38.487 0.038 0.000 0.983 169 N HN 0.398 nan 8.380 nan 0.000 0.471 170 N N 1.292 120.073 118.700 0.135 0.000 2.892 170 N HA 0.061 4.802 4.740 0.003 0.000 0.300 170 N C -0.696 175.099 175.510 0.474 0.000 1.211 170 N CA 0.260 53.447 53.050 0.228 0.000 1.158 170 N CB 0.283 38.814 38.487 0.075 0.000 1.455 170 N HN -0.090 nan 8.380 nan 0.000 0.524 171 V N -0.342 119.792 119.914 0.367 0.000 3.007 171 V HA 0.889 5.011 4.120 0.003 0.000 0.311 171 V C -0.456 175.399 176.094 -0.399 0.000 1.120 171 V CA -1.142 61.195 62.300 0.061 0.000 0.980 171 V CB 2.163 33.996 31.823 0.017 0.000 1.033 171 V HN 0.387 nan 8.190 nan 0.000 0.429 172 A N 2.301 124.620 122.820 -0.835 0.000 2.459 172 A HA 0.888 5.210 4.320 0.003 0.000 0.296 172 A C -1.541 175.621 177.584 -0.704 0.000 1.039 172 A CA -0.486 50.865 52.037 -1.143 0.000 0.698 172 A CB 1.938 19.410 19.000 -2.547 0.000 1.261 172 A HN 0.786 nan 8.150 nan 0.000 0.405 173 V N 0.989 120.689 119.914 -0.357 0.000 2.656 173 V HA 0.846 4.968 4.120 0.003 0.000 0.307 173 V C 0.028 176.182 176.094 0.099 0.000 1.051 173 V CA -0.520 61.746 62.300 -0.057 0.000 0.893 173 V CB 1.948 33.740 31.823 -0.053 0.000 0.999 173 V HN 1.037 nan 8.190 nan 0.000 0.426 174 S N 4.475 120.296 115.700 0.201 0.000 2.571 174 S HA 0.805 5.276 4.470 0.003 0.000 0.284 174 S C -1.228 173.421 174.600 0.082 0.000 1.128 174 S CA -0.464 57.835 58.200 0.165 0.000 0.970 174 S CB 1.038 64.357 63.200 0.199 0.000 1.039 174 S HN 0.571 nan 8.310 nan 0.000 0.485 175 I N 3.342 123.945 120.570 0.056 0.000 2.466 175 I HA 0.368 4.540 4.170 0.003 0.000 0.289 175 I C -1.134 175.001 176.117 0.031 0.000 1.026 175 I CA -0.606 60.717 61.300 0.039 0.000 1.078 175 I CB 2.091 40.115 38.000 0.040 0.000 1.249 175 I HN 0.600 nan 8.210 nan 0.000 0.429 176 D N 5.836 126.246 120.400 0.016 0.000 2.461 176 D HA 0.682 5.324 4.640 0.003 0.000 0.240 176 D C -0.839 175.466 176.300 0.008 0.000 1.094 176 D CA -0.060 53.947 54.000 0.010 0.000 0.868 176 D CB 1.129 41.923 40.800 -0.009 0.000 1.062 176 D HN 0.653 nan 8.370 nan 0.000 0.530 177 A N 2.548 125.384 122.820 0.026 0.000 2.469 177 A HA 0.697 5.019 4.320 0.003 0.000 0.299 177 A C -1.176 176.425 177.584 0.029 0.000 1.098 177 A CA -0.714 51.323 52.037 0.001 0.000 0.737 177 A CB 1.732 20.695 19.000 -0.063 0.000 1.312 177 A HN 0.344 nan 8.150 nan 0.000 0.414 178 V N 2.536 122.430 119.914 -0.035 0.000 2.394 178 V HA 0.339 4.460 4.120 0.003 0.000 0.282 178 V C -0.395 175.623 176.094 -0.125 0.000 1.031 178 V CA -0.386 61.869 62.300 -0.075 0.000 0.881 178 V CB 1.118 32.840 31.823 -0.167 0.000 0.982 178 V HN 0.847 nan 8.190 nan 0.000 0.451 179 H N 4.718 123.688 119.070 -0.167 0.000 2.504 179 H HA 0.239 4.797 4.556 0.003 0.000 0.322 179 H C -0.354 174.858 175.328 -0.193 0.000 1.055 179 H CA -0.241 55.754 56.048 -0.089 0.000 1.231 179 H CB 1.454 31.188 29.762 -0.045 0.000 1.417 179 H HN 0.659 nan 8.280 nan 0.000 0.472 180 Y N 0.920 121.255 120.300 0.058 0.000 2.616 180 Y HA -0.142 4.410 4.550 0.002 0.000 0.296 180 Y C 2.554 178.453 175.900 -0.001 0.000 1.154 180 Y CA 0.390 58.505 58.100 0.026 0.000 1.325 180 Y CB -0.163 38.304 38.460 0.012 0.000 1.007 180 Y HN 0.660 nan 8.280 nan 0.000 0.542 181 C N -3.298 116.050 119.300 0.081 0.000 2.522 181 C HA 0.138 4.600 4.460 0.003 0.000 0.271 181 C C 1.867 176.773 174.990 -0.140 0.000 1.425 181 C CA 0.004 58.950 59.018 -0.121 0.000 1.751 181 C CB -1.373 26.264 27.740 -0.172 0.000 1.775 181 C HN 0.279 nan 8.230 nan 0.000 0.557 182 V N 0.229 120.107 119.914 -0.061 0.000 3.359 182 V HA 0.113 4.235 4.120 0.003 0.000 0.245 182 V C 2.569 178.614 176.094 -0.080 0.000 1.247 182 V CA 1.314 63.567 62.300 -0.077 0.000 1.145 182 V CB -0.106 31.671 31.823 -0.076 0.000 0.906 182 V HN 0.537 nan 8.190 nan 0.000 0.464 183 K N 0.793 121.121 120.400 -0.121 0.000 2.214 183 K HA 0.171 4.493 4.320 0.003 0.000 0.201 183 K C 1.932 178.520 176.600 -0.019 0.000 1.049 183 K CA 1.111 57.315 56.287 -0.139 0.000 0.978 183 K CB 0.058 32.335 32.500 -0.371 0.000 0.842 183 K HN 0.329 nan 8.250 nan 0.000 0.474 184 A N 1.643 124.513 122.820 0.083 0.000 2.123 184 A HA 0.020 4.342 4.320 0.003 0.000 0.214 184 A C 0.859 178.491 177.584 0.079 0.000 1.152 184 A CA 0.325 52.458 52.037 0.161 0.000 0.728 184 A CB -0.080 19.092 19.000 0.287 0.000 0.814 184 A HN 0.381 nan 8.150 nan 0.000 0.464 185 R N -3.261 117.261 120.500 0.035 0.000 2.741 185 R HA 0.476 4.818 4.340 0.003 0.000 0.274 185 R C 0.420 176.713 176.300 -0.011 0.000 1.029 185 R CA 0.435 56.546 56.100 0.018 0.000 0.880 185 R CB -0.308 30.012 30.300 0.033 0.000 1.264 185 R HN 1.298 nan 8.270 nan 0.000 0.465 186 G N 1.550 110.352 108.800 0.003 0.000 2.588 186 G HA2 -0.341 3.620 3.960 0.003 0.000 0.273 186 G HA3 -0.341 3.620 3.960 0.003 0.000 0.273 186 G C 0.652 175.551 174.900 -0.002 0.000 1.211 186 G CA 0.402 45.502 45.100 -0.000 0.000 0.958 186 G HN 0.716 nan 8.290 nan 0.000 0.543 187 I N 2.445 123.007 120.570 -0.013 0.000 2.493 187 I HA 0.179 4.351 4.170 0.003 0.000 0.254 187 I C 1.620 177.729 176.117 -0.014 0.000 1.160 187 I CA 1.772 63.065 61.300 -0.012 0.000 1.445 187 I CB -0.430 37.558 38.000 -0.020 0.000 1.086 187 I HN 0.566 nan 8.210 nan 0.000 0.433 188 R N 1.142 121.631 120.500 -0.018 0.000 3.336 188 R HA -0.207 4.135 4.340 0.003 0.000 0.260 188 R C -0.307 175.980 176.300 -0.022 0.000 1.032 188 R CA 0.713 56.804 56.100 -0.015 0.000 0.693 188 R CB -2.388 27.912 30.300 0.001 0.000 1.134 188 R HN 0.424 nan 8.270 nan 0.000 0.433 189 D N 0.126 120.504 120.400 -0.037 0.000 2.336 189 D HA 0.273 4.915 4.640 0.003 0.000 0.249 189 D C 0.956 177.224 176.300 -0.054 0.000 1.213 189 D CA 0.500 54.476 54.000 -0.039 0.000 0.870 189 D CB 1.024 41.799 40.800 -0.042 0.000 1.076 189 D HN 0.365 nan 8.370 nan 0.000 0.483 190 A N 2.892 125.688 122.820 -0.039 0.000 2.169 190 A HA -0.038 4.284 4.320 0.003 0.000 0.212 190 A C 1.738 179.296 177.584 -0.043 0.000 1.153 190 A CA 1.195 53.206 52.037 -0.043 0.000 0.756 190 A CB -0.097 18.893 19.000 -0.016 0.000 0.813 190 A HN 0.611 nan 8.150 nan 0.000 0.471 191 T N -4.009 110.524 114.554 -0.036 0.000 3.001 191 T HA 0.212 4.563 4.350 0.003 0.000 0.251 191 T C 0.945 175.626 174.700 -0.031 0.000 1.040 191 T CA 0.577 62.661 62.100 -0.027 0.000 0.985 191 T CB -0.293 68.565 68.868 -0.016 0.000 1.011 191 T HN 0.192 nan 8.240 nan 0.000 0.509 192 S N 1.236 116.911 115.700 -0.042 0.000 2.572 192 S HA 0.627 5.099 4.470 0.003 0.000 0.279 192 S C -0.104 174.475 174.600 -0.036 0.000 1.341 192 S CA -0.134 58.043 58.200 -0.038 0.000 1.043 192 S CB 0.163 63.337 63.200 -0.044 0.000 0.887 192 S HN 0.884 nan 8.310 nan 0.000 0.516 193 A N 3.374 126.184 122.820 -0.017 0.000 2.549 193 A HA 0.702 5.023 4.320 0.003 0.000 0.297 193 A C -0.656 176.936 177.584 0.015 0.000 1.061 193 A CA -0.741 51.298 52.037 0.003 0.000 0.690 193 A CB 1.790 20.789 19.000 -0.002 0.000 1.287 193 A HN 0.697 nan 8.150 nan 0.000 0.402 194 T N 1.675 116.259 114.554 0.050 0.000 2.824 194 T HA 0.681 5.033 4.350 0.003 0.000 0.282 194 T C -0.523 174.208 174.700 0.051 0.000 0.993 194 T CA -0.196 61.932 62.100 0.046 0.000 0.967 194 T CB 1.525 70.433 68.868 0.066 0.000 0.960 194 T HN 0.612 nan 8.240 nan 0.000 0.441 195 T N 3.055 117.628 114.554 0.031 0.000 2.824 195 T HA 0.716 5.068 4.350 0.003 0.000 0.282 195 T C -0.227 174.494 174.700 0.035 0.000 0.993 195 T CA -0.793 61.325 62.100 0.030 0.000 0.967 195 T CB 1.377 70.253 68.868 0.013 0.000 0.960 195 T HN 0.770 nan 8.240 nan 0.000 0.441 196 T N -0.365 114.215 114.554 0.044 0.000 2.893 196 T HA 0.823 5.174 4.350 0.003 0.000 0.293 196 T C -0.425 174.308 174.700 0.054 0.000 1.027 196 T CA -0.947 61.179 62.100 0.044 0.000 0.988 196 T CB 1.800 70.694 68.868 0.043 0.000 1.043 196 T HN 0.658 nan 8.240 nan 0.000 0.461 197 T N -1.022 113.568 114.554 0.059 0.000 2.909 197 T HA 0.717 5.069 4.350 0.003 0.000 0.299 197 T C -0.902 173.821 174.700 0.038 0.000 1.073 197 T CA -0.802 61.347 62.100 0.081 0.000 0.999 197 T CB 1.739 70.698 68.868 0.152 0.000 1.098 197 T HN 0.595 nan 8.240 nan 0.000 0.477 198 S N 2.621 118.319 115.700 -0.005 0.000 2.707 198 S HA 0.532 5.004 4.470 0.003 0.000 0.312 198 S C -0.434 174.104 174.600 -0.103 0.000 1.116 198 S CA -0.798 57.377 58.200 -0.040 0.000 1.078 198 S CB 0.334 63.503 63.200 -0.051 0.000 0.997 198 S HN 0.675 nan 8.310 nan 0.000 0.477 199 L N 2.719 123.904 121.223 -0.064 0.000 2.309 199 L HA 0.819 5.161 4.340 0.003 0.000 0.282 199 L C 0.770 177.636 176.870 -0.007 0.000 1.036 199 L CA -0.534 54.261 54.840 -0.074 0.000 0.806 199 L CB 1.401 43.468 42.059 0.012 0.000 1.220 199 L HN 0.724 nan 8.230 nan 0.000 0.429 200 G N 0.333 109.157 108.800 0.041 0.000 2.630 200 G HA2 0.592 4.554 3.960 0.003 0.000 0.296 200 G HA3 0.592 4.554 3.960 0.003 0.000 0.296 200 G C 0.206 175.192 174.900 0.142 0.000 1.285 200 G CA -0.111 45.036 45.100 0.078 0.000 0.958 200 G HN 0.885 nan 8.290 nan 0.000 0.479 201 G N -0.434 108.409 108.800 0.073 0.000 2.684 201 G HA2 -0.341 3.621 3.960 0.003 0.000 0.342 201 G HA3 -0.341 3.621 3.960 0.003 0.000 0.342 201 G C 1.463 176.352 174.900 -0.017 0.000 1.316 201 G CA 0.938 46.056 45.100 0.029 0.000 0.994 201 G HN 1.014 nan 8.290 nan 0.000 0.541 202 L N -0.563 120.590 121.223 -0.117 0.000 2.083 202 L HA -0.033 4.309 4.340 0.003 0.000 0.209 202 L C 2.972 179.725 176.870 -0.195 0.000 1.083 202 L CA 1.772 56.490 54.840 -0.204 0.000 0.752 202 L CB -0.591 41.272 42.059 -0.327 0.000 0.899 202 L HN 0.420 nan 8.230 nan 0.000 0.433 203 F N 0.419 120.334 119.950 -0.059 0.000 2.236 203 F HA -0.245 4.284 4.527 0.003 0.000 0.302 203 F C 2.563 178.327 175.800 -0.060 0.000 1.073 203 F CA 1.511 59.465 58.000 -0.076 0.000 1.336 203 F CB -0.439 38.454 39.000 -0.178 0.000 1.040 203 F HN 0.052 nan 8.300 nan 0.000 0.507 204 K N 0.177 120.639 120.400 0.103 0.000 2.102 204 K HA -0.077 4.245 4.320 0.003 0.000 0.208 204 K C 2.457 179.060 176.600 0.006 0.000 1.027 204 K CA 1.075 57.393 56.287 0.051 0.000 0.958 204 K CB -0.274 32.249 32.500 0.038 0.000 0.819 204 K HN 0.182 nan 8.250 nan 0.000 0.453 205 S N 0.358 116.050 115.700 -0.013 0.000 2.356 205 S HA -0.106 4.366 4.470 0.003 0.000 0.223 205 S C 1.298 175.867 174.600 -0.051 0.000 1.032 205 S CA 0.958 59.141 58.200 -0.029 0.000 1.005 205 S CB -0.513 62.669 63.200 -0.029 0.000 0.867 205 S HN 0.248 nan 8.310 nan 0.000 0.449 206 S N 1.258 116.916 115.700 -0.071 0.000 2.430 206 S HA 0.221 4.693 4.470 0.003 0.000 0.282 206 S C 0.931 175.460 174.600 -0.117 0.000 1.186 206 S CA -0.507 57.638 58.200 -0.091 0.000 1.060 206 S CB 0.960 64.092 63.200 -0.113 0.000 0.966 206 S HN 0.459 nan 8.310 nan 0.000 0.501 207 Q N 5.020 124.739 119.800 -0.134 0.000 2.112 207 Q HA -0.197 4.145 4.340 0.003 0.000 0.206 207 Q C 1.800 177.647 176.000 -0.255 0.000 0.987 207 Q CA 2.638 58.294 55.803 -0.246 0.000 0.858 207 Q CB -0.453 28.190 28.738 -0.159 0.000 0.905 207 Q HN 0.908 nan 8.270 nan 0.000 0.420 208 N N -1.492 117.143 118.700 -0.108 0.000 2.039 208 N HA -0.136 4.606 4.740 0.003 0.000 0.193 208 N C 1.486 176.988 175.510 -0.014 0.000 1.044 208 N CA 2.366 55.395 53.050 -0.036 0.000 0.847 208 N CB -0.623 37.849 38.487 -0.026 0.000 1.030 208 N HN 0.267 nan 8.380 nan 0.000 0.422 209 T N 0.441 114.958 114.554 -0.061 0.000 2.720 209 T HA -0.155 4.196 4.350 0.003 0.000 0.268 209 T C 1.848 176.601 174.700 0.088 0.000 1.037 209 T CA 1.163 63.220 62.100 -0.071 0.000 1.144 209 T CB -0.311 68.385 68.868 -0.286 0.000 0.864 209 T HN 0.289 nan 8.240 nan 0.000 0.444 210 R N 0.318 120.852 120.500 0.056 0.000 2.080 210 R HA -0.151 4.191 4.340 0.003 0.000 0.236 210 R C 2.166 178.635 176.300 0.282 0.000 1.137 210 R CA 1.915 58.118 56.100 0.172 0.000 0.943 210 R CB -0.410 29.882 30.300 -0.014 0.000 0.846 210 R HN 0.615 nan 8.270 nan 0.000 0.431 211 H N -0.760 118.401 119.070 0.152 0.000 2.521 211 H HA -0.021 4.537 4.556 0.003 0.000 0.286 211 H C 1.758 177.159 175.328 0.120 0.000 1.034 211 H CA 0.824 56.942 56.048 0.117 0.000 1.278 211 H CB 0.279 30.084 29.762 0.070 0.000 1.386 211 H HN 0.455 nan 8.280 nan 0.000 0.567 212 E N 0.232 120.591 120.200 0.265 0.000 2.152 212 E HA -0.128 4.223 4.350 0.003 0.000 0.192 212 E C 1.454 178.206 176.600 0.255 0.000 0.983 212 E CA 0.560 57.088 56.400 0.212 0.000 0.818 212 E CB 0.074 29.879 29.700 0.175 0.000 0.758 212 E HN 0.394 nan 8.360 nan 0.000 0.467 213 F N 1.193 121.271 119.950 0.213 0.000 2.118 213 F HA -0.044 4.485 4.527 0.003 0.000 0.293 213 F C 1.831 177.688 175.800 0.095 0.000 1.102 213 F CA 1.005 59.114 58.000 0.181 0.000 1.247 213 F CB -0.158 38.975 39.000 0.222 0.000 1.017 213 F HN -0.128 nan 8.300 nan 0.000 0.475 214 L N 0.365 121.624 121.223 0.059 0.000 2.083 214 L HA -0.191 4.151 4.340 0.003 0.000 0.209 214 L C 2.733 179.516 176.870 -0.145 0.000 1.083 214 L CA 1.549 56.333 54.840 -0.094 0.000 0.752 214 L CB -0.781 41.362 42.059 0.139 0.000 0.899 214 L HN 0.150 nan 8.230 nan 0.000 0.433 215 R N 0.681 121.151 120.500 -0.049 0.000 2.096 215 R HA -0.116 4.226 4.340 0.003 0.000 0.235 215 R C 1.784 178.018 176.300 -0.110 0.000 1.127 215 R CA 1.328 57.393 56.100 -0.058 0.000 0.968 215 R CB -0.089 30.214 30.300 0.005 0.000 0.861 215 R HN 0.330 nan 8.270 nan 0.000 0.440 216 A N 0.730 123.472 122.820 -0.130 0.000 2.370 216 A HA 0.239 4.560 4.320 0.003 0.000 0.238 216 A C 0.093 177.474 177.584 -0.339 0.000 1.289 216 A CA -0.244 51.726 52.037 -0.113 0.000 0.885 216 A CB 0.299 19.306 19.000 0.011 0.000 0.961 216 A HN 0.074 nan 8.150 nan 0.000 0.499 217 V N 0.498 120.138 119.914 -0.456 0.000 2.617 217 V HA 0.534 4.656 4.120 0.003 0.000 0.298 217 V C 0.509 176.329 176.094 -0.457 0.000 1.048 217 V CA -0.833 61.174 62.300 -0.489 0.000 0.964 217 V CB 1.174 32.682 31.823 -0.525 0.000 1.004 217 V HN 0.612 nan 8.190 nan 0.000 0.466 218 R N 3.206 123.495 120.500 -0.352 0.000 2.388 218 R HA -0.118 4.224 4.340 0.003 0.000 0.344 218 R C -1.356 174.750 176.300 -0.323 0.000 1.043 218 R CA 0.269 56.219 56.100 -0.250 0.000 0.776 218 R CB -1.442 28.751 30.300 -0.178 0.000 2.324 218 R HN 0.935 nan 8.270 nan 0.000 0.479 219 H N 2.073 121.133 119.070 -0.017 0.000 2.747 219 H HA 0.446 5.004 4.556 0.003 0.000 0.371 219 H C -0.469 174.886 175.328 0.046 0.000 1.161 219 H CA -0.500 55.557 56.048 0.017 0.000 1.167 219 H CB 1.686 31.451 29.762 0.004 0.000 1.732 219 H HN 0.399 nan 8.280 nan 0.000 0.544 220 H N 2.777 121.931 119.070 0.140 0.000 2.505 220 H HA 0.222 4.780 4.556 0.003 0.000 0.338 220 H C -0.131 175.220 175.328 0.038 0.000 1.057 220 H CA -0.318 55.769 56.048 0.065 0.000 1.202 220 H CB 0.436 30.224 29.762 0.044 0.000 1.466 220 H HN 0.749 nan 8.280 nan 0.000 0.499 221 N N 0.000 118.813 118.700 0.189 0.000 1.763 221 N HA 0.000 4.742 4.740 0.003 0.000 0.220 221 N CA 0.000 53.142 53.050 0.153 0.000 0.885 221 N CB 0.000 38.634 38.487 0.245 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667