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_A 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 S N -0.034 115.669 115.700 0.006 0.000 3.517 2 S HA 0.556 5.026 4.470 0.000 0.000 0.173 2 S C 0.300 174.904 174.600 0.007 0.000 0.785 2 S CA 0.011 58.213 58.200 0.005 0.000 0.932 2 S CB -0.020 63.178 63.200 -0.002 0.000 1.213 2 S HN 0.442 nan 8.310 nan 0.000 0.772 3 L N 0.451 121.673 121.223 -0.001 0.000 3.000 3 L HA 0.610 4.950 4.340 0.000 0.000 0.237 3 L C -0.822 176.048 176.870 -0.000 0.000 1.943 3 L CA -0.577 54.263 54.840 0.001 0.000 2.046 3 L CB 1.266 43.311 42.059 -0.022 0.000 2.173 3 L HN 0.556 nan 8.230 nan 0.000 0.565 4 S N -1.683 114.009 115.700 -0.014 0.000 2.536 4 S HA 0.384 4.854 4.470 0.000 0.000 0.287 4 S C 0.013 174.589 174.600 -0.041 0.000 1.101 4 S CA -0.852 57.343 58.200 -0.008 0.000 0.950 4 S CB 2.267 65.484 63.200 0.028 0.000 1.056 4 S HN 0.480 nan 8.310 nan 0.000 0.481 5 K N 1.331 121.716 120.400 -0.025 0.000 2.077 5 K HA -0.233 4.087 4.320 0.000 0.000 0.213 5 K C 1.498 178.063 176.600 -0.059 0.000 1.051 5 K CA 2.359 58.626 56.287 -0.034 0.000 0.929 5 K CB -0.260 32.232 32.500 -0.013 0.000 0.715 5 K HN 0.678 nan 8.250 nan 0.000 0.451 6 E N 0.445 120.619 120.200 -0.043 0.000 2.028 6 E HA -0.127 4.223 4.350 0.000 0.000 0.191 6 E C 1.959 178.387 176.600 -0.287 0.000 0.988 6 E CA 1.284 57.648 56.400 -0.060 0.000 0.799 6 E CB -0.308 29.444 29.700 0.086 0.000 0.755 6 E HN 0.352 nan 8.360 nan 0.000 0.447 7 A N 1.013 123.553 122.820 -0.468 0.000 2.032 7 A HA -0.179 4.141 4.320 0.000 0.000 0.221 7 A C 2.249 179.529 177.584 -0.506 0.000 1.165 7 A CA 1.959 53.453 52.037 -0.904 0.000 0.645 7 A CB -0.813 17.907 19.000 -0.467 0.000 0.807 7 A HN 0.281 nan 8.150 nan 0.000 0.453 8 A N -0.017 122.630 122.820 -0.288 0.000 1.826 8 A HA 0.040 4.360 4.320 0.000 0.000 0.214 8 A C 2.106 179.591 177.584 -0.164 0.000 1.212 8 A CA 1.315 53.236 52.037 -0.193 0.000 0.605 8 A CB -0.812 18.119 19.000 -0.115 0.000 0.861 8 A HN 0.448 nan 8.150 nan 0.000 0.447 9 L N -0.163 120.983 121.223 -0.128 0.000 2.021 9 L HA -0.250 4.090 4.340 0.000 0.000 0.215 9 L C 2.554 179.370 176.870 -0.089 0.000 1.074 9 L CA 1.591 56.378 54.840 -0.089 0.000 0.760 9 L CB -1.003 41.024 42.059 -0.054 0.000 0.889 9 L HN 0.265 nan 8.230 nan 0.000 0.433 10 V N -0.424 119.425 119.914 -0.109 0.000 2.231 10 V HA -0.372 3.748 4.120 0.000 0.000 0.248 10 V C 2.531 178.632 176.094 0.010 0.000 1.054 10 V CA 2.437 64.731 62.300 -0.011 0.000 1.015 10 V CB -0.836 30.965 31.823 -0.037 0.000 0.638 10 V HN 0.539 nan 8.190 nan 0.000 0.444 11 H N 0.364 119.280 119.070 -0.257 0.000 2.352 11 H HA -0.186 4.370 4.556 0.000 0.000 0.299 11 H C 2.238 177.457 175.328 -0.181 0.000 1.097 11 H CA 2.392 58.217 56.048 -0.372 0.000 1.311 11 H CB -0.164 29.003 29.762 -0.992 0.000 1.377 11 H HN 0.555 nan 8.280 nan 0.000 0.504 12 E N -0.148 119.864 120.200 -0.313 0.000 2.038 12 E HA -0.196 4.154 4.350 0.000 0.000 0.195 12 E C 2.399 178.874 176.600 -0.208 0.000 1.000 12 E CA 1.070 57.300 56.400 -0.283 0.000 0.803 12 E CB -0.291 29.320 29.700 -0.148 0.000 0.750 12 E HN 0.626 nan 8.360 nan 0.000 0.448 13 A N 0.715 123.461 122.820 -0.123 0.000 2.024 13 A HA -0.158 4.162 4.320 0.000 0.000 0.220 13 A C 2.110 179.655 177.584 -0.066 0.000 1.164 13 A CA 1.044 53.039 52.037 -0.071 0.000 0.643 13 A CB -0.471 18.511 19.000 -0.030 0.000 0.806 13 A HN 0.145 nan 8.150 nan 0.000 0.451 14 L N -0.889 120.290 121.223 -0.074 0.000 2.095 14 L HA -0.101 4.239 4.340 0.000 0.000 0.204 14 L C 2.464 179.286 176.870 -0.080 0.000 1.080 14 L CA 0.796 55.614 54.840 -0.036 0.000 0.759 14 L CB -0.360 41.750 42.059 0.084 0.000 0.914 14 L HN 0.246 nan 8.230 nan 0.000 0.439 15 V N -0.014 119.787 119.914 -0.188 0.000 2.358 15 V HA -0.246 3.874 4.120 0.000 0.000 0.246 15 V C 2.766 178.799 176.094 -0.100 0.000 1.047 15 V CA 1.617 63.819 62.300 -0.163 0.000 1.035 15 V CB -1.022 30.641 31.823 -0.267 0.000 0.658 15 V HN 0.452 nan 8.190 nan 0.000 0.452 16 A N 0.435 123.192 122.820 -0.104 0.000 1.892 16 A HA -0.284 4.036 4.320 0.000 0.000 0.218 16 A C 2.319 179.874 177.584 -0.047 0.000 1.188 16 A CA 2.380 54.376 52.037 -0.068 0.000 0.631 16 A CB -0.511 18.451 19.000 -0.064 0.000 0.822 16 A HN 0.446 nan 8.150 nan 0.000 0.447 17 R N -1.043 119.430 120.500 -0.044 0.000 2.313 17 R HA 0.197 4.537 4.340 0.000 0.000 0.199 17 R C 1.095 177.380 176.300 -0.025 0.000 0.958 17 R CA 0.918 57.000 56.100 -0.031 0.000 1.047 17 R CB -0.493 29.790 30.300 -0.028 0.000 0.955 17 R HN 0.840 nan 8.270 nan 0.000 0.481 18 G N 0.290 109.073 108.800 -0.028 0.000 2.221 18 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 18 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 18 G C 0.343 175.238 174.900 -0.008 0.000 1.041 18 G CA 0.521 45.611 45.100 -0.017 0.000 0.807 18 G HN 0.387 nan 8.290 nan 0.000 0.502 19 L N -0.850 120.368 121.223 -0.009 0.000 2.590 19 L HA 0.276 4.616 4.340 0.000 0.000 0.227 19 L C 1.569 178.454 176.870 0.026 0.000 1.099 19 L CA -0.336 54.501 54.840 -0.004 0.000 0.872 19 L CB 0.024 42.066 42.059 -0.029 0.000 1.088 19 L HN 0.175 nan 8.230 nan 0.000 0.479 20 E N 0.892 121.125 120.200 0.055 0.000 2.442 20 E HA 0.002 4.352 4.350 0.000 0.000 0.260 20 E C -0.172 176.502 176.600 0.125 0.000 1.148 20 E CA 0.337 56.822 56.400 0.141 0.000 0.976 20 E CB 0.659 30.453 29.700 0.156 0.000 0.967 20 E HN -0.053 nan 8.360 nan 0.000 0.454 21 T N 3.858 118.514 114.554 0.170 0.000 2.870 21 T HA 0.165 4.515 4.350 0.000 0.000 0.300 21 T C -2.194 172.554 174.700 0.080 0.000 0.989 21 T CA -1.022 61.142 62.100 0.105 0.000 1.139 21 T CB 0.453 69.377 68.868 0.094 0.000 0.920 21 T HN 0.157 nan 8.240 nan 0.000 0.537 22 P HA 0.136 nan 4.420 nan 0.000 0.257 22 P C -0.940 176.373 177.300 0.022 0.000 1.359 22 P CA -0.072 63.045 63.100 0.029 0.000 1.239 22 P CB -0.072 31.636 31.700 0.013 0.000 1.549 23 L N 2.438 123.685 121.223 0.040 0.000 2.334 23 L HA 0.521 4.861 4.340 0.000 0.000 0.270 23 L C 0.855 177.738 176.870 0.021 0.000 1.018 23 L CA -0.776 54.083 54.840 0.031 0.000 0.811 23 L CB 1.042 43.137 42.059 0.060 0.000 1.271 23 L HN 0.159 nan 8.230 nan 0.000 0.443 24 R N 0.703 121.206 120.500 0.005 0.000 2.607 24 R HA 0.529 4.869 4.340 0.000 0.000 0.261 24 R C -2.058 174.240 176.300 -0.003 0.000 1.051 24 R CA -1.474 54.623 56.100 -0.004 0.000 1.110 24 R CB 0.861 31.148 30.300 -0.020 0.000 1.158 24 R HN 0.440 nan 8.270 nan 0.000 0.543 25 P HA -0.005 nan 4.420 nan 0.000 0.271 25 P C -2.108 175.180 177.300 -0.020 0.000 1.228 25 P CA -0.600 62.495 63.100 -0.008 0.000 0.797 25 P CB 0.107 31.799 31.700 -0.013 0.000 0.914 26 P HA -0.095 nan 4.420 nan 0.000 0.221 26 P C 0.768 178.023 177.300 -0.075 0.000 1.150 26 P CA 0.702 63.787 63.100 -0.025 0.000 0.800 26 P CB 0.110 31.809 31.700 -0.002 0.000 0.787 27 V N -2.479 117.375 119.914 -0.100 0.000 0.635 27 V HA -0.307 3.813 4.120 0.000 0.000 0.092 27 V C 0.030 176.019 176.094 -0.176 0.000 1.463 27 V CA 2.476 64.642 62.300 -0.223 0.000 3.271 27 V CB -1.777 29.799 31.823 -0.411 0.000 0.530 27 V HN 0.639 nan 8.190 nan 0.000 0.535 28 H N -1.248 117.832 119.070 0.016 0.000 3.120 28 H HA 0.566 5.122 4.556 0.000 0.000 0.314 28 H C -1.009 174.330 175.328 0.017 0.000 1.151 28 H CA -0.357 55.700 56.048 0.015 0.000 1.404 28 H CB 0.229 29.999 29.762 0.014 0.000 2.031 28 H HN 0.463 nan 8.280 nan 0.000 0.513 29 E N 2.601 122.921 120.200 0.201 0.000 2.493 29 E HA 0.011 4.361 4.350 0.000 0.000 0.255 29 E C -0.479 176.211 176.600 0.149 0.000 0.999 29 E CA 0.252 56.735 56.400 0.138 0.000 0.934 29 E CB 0.668 30.413 29.700 0.076 0.000 0.940 29 E HN 0.551 nan 8.360 nan 0.000 0.473 30 M N 3.873 123.565 119.600 0.154 0.000 2.149 30 M HA 0.088 4.568 4.480 0.000 0.000 0.342 30 M C -0.556 175.782 176.300 0.064 0.000 1.068 30 M CA -0.790 54.577 55.300 0.111 0.000 0.991 30 M CB 0.976 33.672 32.600 0.160 0.000 1.596 30 M HN 0.314 nan 8.290 nan 0.000 0.439 31 D N 3.443 123.864 120.400 0.034 0.000 2.586 31 D HA -0.140 4.500 4.640 0.000 0.000 0.234 31 D C 0.693 177.012 176.300 0.032 0.000 1.132 31 D CA 0.778 54.793 54.000 0.025 0.000 0.860 31 D CB 0.655 41.461 40.800 0.010 0.000 1.159 31 D HN 0.746 nan 8.370 nan 0.000 0.490 32 N N 2.752 121.471 118.700 0.032 0.000 2.192 32 N HA -0.209 4.531 4.740 0.000 0.000 0.188 32 N C 1.083 176.606 175.510 0.021 0.000 1.013 32 N CA 1.567 54.637 53.050 0.034 0.000 0.863 32 N CB 0.104 38.610 38.487 0.032 0.000 0.990 32 N HN 0.602 nan 8.380 nan 0.000 0.430 33 E N -1.037 119.169 120.200 0.011 0.000 2.031 33 E HA -0.161 4.189 4.350 0.000 0.000 0.193 33 E C 1.824 178.420 176.600 -0.007 0.000 0.994 33 E CA 1.766 58.164 56.400 -0.003 0.000 0.800 33 E CB -0.339 29.359 29.700 -0.003 0.000 0.752 33 E HN 0.363 nan 8.360 nan 0.000 0.447 34 T N 1.452 116.009 114.554 0.004 0.000 2.624 34 T HA -0.223 4.127 4.350 0.000 0.000 0.268 34 T C 1.794 176.506 174.700 0.019 0.000 1.041 34 T CA 1.529 63.633 62.100 0.008 0.000 1.159 34 T CB -0.301 68.576 68.868 0.014 0.000 0.863 34 T HN 0.163 nan 8.240 nan 0.000 0.434 35 R N 1.068 121.591 120.500 0.038 0.000 2.091 35 R HA -0.077 4.263 4.340 0.000 0.000 0.238 35 R C 2.589 178.918 176.300 0.048 0.000 1.136 35 R CA 1.293 57.429 56.100 0.061 0.000 0.959 35 R CB -0.300 30.047 30.300 0.077 0.000 0.856 35 R HN 0.436 nan 8.270 nan 0.000 0.437 36 K N 0.610 121.019 120.400 0.015 0.000 2.002 36 K HA -0.120 4.200 4.320 0.000 0.000 0.209 36 K C 2.431 178.983 176.600 -0.080 0.000 1.048 36 K CA 1.979 58.251 56.287 -0.025 0.000 0.930 36 K CB -0.129 32.337 32.500 -0.056 0.000 0.714 36 K HN 0.204 nan 8.250 nan 0.000 0.438 37 S N 1.765 117.407 115.700 -0.098 0.000 2.365 37 S HA -0.187 4.283 4.470 0.000 0.000 0.225 37 S C 2.072 176.634 174.600 -0.065 0.000 1.039 37 S CA 1.170 59.297 58.200 -0.120 0.000 1.033 37 S CB -0.805 62.352 63.200 -0.072 0.000 0.887 37 S HN 0.191 nan 8.310 nan 0.000 0.447 38 L N 0.904 122.114 121.223 -0.021 0.000 2.012 38 L HA -0.103 4.237 4.340 0.000 0.000 0.210 38 L C 2.640 179.537 176.870 0.044 0.000 1.073 38 L CA 1.593 56.432 54.840 -0.002 0.000 0.748 38 L CB -0.627 41.467 42.059 0.058 0.000 0.891 38 L HN 0.332 nan 8.230 nan 0.000 0.431 39 I N -0.456 120.176 120.570 0.102 0.000 2.315 39 I HA -0.244 3.926 4.170 0.000 0.000 0.248 39 I C 2.751 178.920 176.117 0.087 0.000 1.117 39 I CA 0.966 62.370 61.300 0.173 0.000 1.404 39 I CB -0.429 37.662 38.000 0.152 0.000 1.071 39 I HN 0.198 nan 8.210 nan 0.000 0.419 40 A N 1.037 123.856 122.820 -0.002 0.000 1.933 40 A HA -0.111 4.209 4.320 0.000 0.000 0.218 40 A C 2.449 180.040 177.584 0.012 0.000 1.175 40 A CA 1.771 53.807 52.037 -0.002 0.000 0.628 40 A CB -1.347 17.625 19.000 -0.047 0.000 0.814 40 A HN 0.449 nan 8.150 nan 0.000 0.444 41 G N -1.162 107.609 108.800 -0.049 0.000 2.440 41 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 41 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 41 G C 1.522 176.343 174.900 -0.133 0.000 1.154 41 G CA 1.175 46.204 45.100 -0.119 0.000 0.767 41 G HN 0.671 nan 8.290 nan 0.000 0.552 42 H N -0.515 118.569 119.070 0.024 0.000 2.363 42 H HA 0.069 4.625 4.556 0.000 0.000 0.301 42 H C 2.727 178.067 175.328 0.021 0.000 1.074 42 H CA 1.135 57.198 56.048 0.025 0.000 1.354 42 H CB -0.131 29.651 29.762 0.034 0.000 1.397 42 H HN 0.184 nan 8.280 nan 0.000 0.516 43 M N 0.303 119.979 119.600 0.128 0.000 2.213 43 M HA -0.097 4.383 4.480 0.000 0.000 0.263 43 M C 2.175 178.504 176.300 0.048 0.000 1.062 43 M CA 1.031 56.371 55.300 0.067 0.000 1.105 43 M CB -1.074 31.534 32.600 0.013 0.000 1.385 43 M HN 0.129 nan 8.290 nan 0.000 0.417 44 T N 0.138 114.716 114.554 0.041 0.000 2.737 44 T HA -0.112 4.238 4.350 0.000 0.000 0.265 44 T C 1.803 176.519 174.700 0.027 0.000 1.038 44 T CA 1.078 63.194 62.100 0.027 0.000 1.144 44 T CB -0.020 68.860 68.868 0.019 0.000 0.866 44 T HN 0.281 nan 8.240 nan 0.000 0.434 45 E N 0.899 121.120 120.200 0.034 0.000 2.058 45 E HA -0.053 4.297 4.350 0.000 0.000 0.194 45 E C 2.248 178.875 176.600 0.046 0.000 0.997 45 E CA 0.871 57.295 56.400 0.040 0.000 0.801 45 E CB -0.394 29.342 29.700 0.060 0.000 0.746 45 E HN 0.512 nan 8.360 nan 0.000 0.450 46 I N 0.470 121.075 120.570 0.059 0.000 2.226 46 I HA -0.282 3.888 4.170 0.000 0.000 0.245 46 I C 2.542 178.681 176.117 0.036 0.000 1.100 46 I CA 0.968 62.298 61.300 0.050 0.000 1.374 46 I CB -0.236 37.799 38.000 0.059 0.000 1.057 46 I HN 0.115 nan 8.210 nan 0.000 0.413 47 M N -0.344 119.275 119.600 0.032 0.000 2.132 47 M HA -0.213 4.267 4.480 0.000 0.000 0.263 47 M C 2.295 178.606 176.300 0.018 0.000 1.065 47 M CA 1.712 57.025 55.300 0.022 0.000 1.122 47 M CB -0.418 32.192 32.600 0.017 0.000 1.365 47 M HN 0.248 nan 8.290 nan 0.000 0.411 48 Q N 0.362 120.172 119.800 0.017 0.000 2.119 48 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 48 Q C 2.012 178.021 176.000 0.015 0.000 0.972 48 Q CA 1.050 56.861 55.803 0.013 0.000 0.847 48 Q CB -0.175 28.570 28.738 0.011 0.000 0.903 48 Q HN 0.539 nan 8.270 nan 0.000 0.433 49 L N 0.376 121.611 121.223 0.020 0.000 2.362 49 L HA -0.120 4.221 4.340 0.000 0.000 0.219 49 L C 1.789 178.670 176.870 0.018 0.000 1.134 49 L CA 0.614 55.465 54.840 0.019 0.000 0.807 49 L CB -0.052 42.021 42.059 0.024 0.000 0.927 49 L HN 0.256 nan 8.230 nan 0.000 0.447 50 L N -0.757 120.477 121.223 0.018 0.000 2.607 50 L HA 0.115 4.455 4.340 0.000 0.000 0.228 50 L C 0.401 177.279 176.870 0.013 0.000 1.123 50 L CA -0.043 54.807 54.840 0.017 0.000 0.890 50 L CB 0.005 42.076 42.059 0.020 0.000 1.103 50 L HN 0.350 nan 8.230 nan 0.000 0.468 51 N N -0.234 118.473 118.700 0.011 0.000 2.882 51 N HA -0.138 4.602 4.740 0.000 0.000 0.249 51 N C 0.011 175.525 175.510 0.006 0.000 1.079 51 N CA 0.556 53.611 53.050 0.008 0.000 0.800 51 N CB -1.662 36.830 38.487 0.008 0.000 1.124 51 N HN 0.247 nan 8.380 nan 0.000 0.557 52 L N 0.249 121.476 121.223 0.007 0.000 2.482 52 L HA 0.277 4.617 4.340 0.000 0.000 0.242 52 L C 0.858 177.729 176.870 0.001 0.000 1.210 52 L CA 0.029 54.871 54.840 0.004 0.000 0.819 52 L CB 0.247 42.309 42.059 0.005 0.000 1.203 52 L HN -0.058 nan 8.230 nan 0.000 0.495 53 D N -0.249 120.150 120.400 -0.002 0.000 2.404 53 D HA 0.237 4.877 4.640 0.000 0.000 0.267 53 D C 0.759 177.053 176.300 -0.009 0.000 1.194 53 D CA -0.240 53.757 54.000 -0.005 0.000 0.910 53 D CB 0.516 41.313 40.800 -0.005 0.000 1.090 53 D HN 0.343 nan 8.370 nan 0.000 0.511 54 L N 1.642 122.859 121.223 -0.009 0.000 2.447 54 L HA -0.120 4.220 4.340 0.000 0.000 0.225 54 L C 2.195 179.052 176.870 -0.022 0.000 1.148 54 L CA 0.922 55.752 54.840 -0.016 0.000 0.808 54 L CB -0.319 41.731 42.059 -0.015 0.000 0.928 54 L HN 0.404 nan 8.230 nan 0.000 0.448 55 A N -0.337 122.472 122.820 -0.018 0.000 1.898 55 A HA -0.201 4.119 4.320 0.000 0.000 0.216 55 A C 0.966 178.537 177.584 -0.020 0.000 1.181 55 A CA 0.626 52.651 52.037 -0.019 0.000 0.620 55 A CB -0.478 18.513 19.000 -0.015 0.000 0.819 55 A HN 0.379 nan 8.150 nan 0.000 0.442 56 D N 0.865 121.255 120.400 -0.017 0.000 2.581 56 D HA -0.019 4.621 4.640 0.000 0.000 0.238 56 D C 0.984 177.272 176.300 -0.021 0.000 1.145 56 D CA 0.770 54.761 54.000 -0.016 0.000 0.866 56 D CB 0.490 41.282 40.800 -0.013 0.000 1.151 56 D HN 0.453 nan 8.370 nan 0.000 0.500 57 D N 1.783 122.170 120.400 -0.021 0.000 2.315 57 D HA -0.227 4.413 4.640 0.000 0.000 0.211 57 D C 1.384 177.669 176.300 -0.025 0.000 0.977 57 D CA 0.842 54.827 54.000 -0.025 0.000 0.894 57 D CB -0.096 40.691 40.800 -0.021 0.000 0.910 57 D HN 0.268 nan 8.370 nan 0.000 0.490 58 S N 0.216 115.903 115.700 -0.021 0.000 2.309 58 S HA -0.002 4.468 4.470 0.000 0.000 0.206 58 S C 2.173 176.760 174.600 -0.021 0.000 1.028 58 S CA 0.325 58.513 58.200 -0.019 0.000 0.972 58 S CB -0.526 62.665 63.200 -0.015 0.000 0.961 58 S HN 0.262 nan 8.310 nan 0.000 0.449 59 L N 1.378 122.590 121.223 -0.018 0.000 2.129 59 L HA -0.164 4.176 4.340 0.000 0.000 0.212 59 L C 2.725 179.581 176.870 -0.024 0.000 1.087 59 L CA 1.515 56.345 54.840 -0.017 0.000 0.757 59 L CB -0.562 41.490 42.059 -0.012 0.000 0.896 59 L HN 0.509 nan 8.230 nan 0.000 0.434 60 M N -0.499 119.081 119.600 -0.033 0.000 2.195 60 M HA -0.277 4.203 4.480 0.000 0.000 0.254 60 M C 1.453 177.709 176.300 -0.074 0.000 1.083 60 M CA 1.753 57.022 55.300 -0.052 0.000 1.069 60 M CB 0.037 32.603 32.600 -0.056 0.000 1.364 60 M HN 0.179 nan 8.290 nan 0.000 0.403 61 E N -1.390 118.777 120.200 -0.056 0.000 2.498 61 E HA 0.082 4.433 4.350 0.000 0.000 0.203 61 E C 1.608 178.210 176.600 0.003 0.000 1.013 61 E CA 0.388 56.757 56.400 -0.052 0.000 0.927 61 E CB 0.040 29.716 29.700 -0.039 0.000 1.012 61 E HN 0.460 nan 8.360 nan 0.000 0.482 62 T N 1.378 115.929 114.554 -0.005 0.000 2.708 62 T HA -0.100 4.250 4.350 0.000 0.000 0.266 62 T C -0.878 173.828 174.700 0.011 0.000 1.037 62 T CA 1.185 63.284 62.100 -0.002 0.000 1.146 62 T CB -1.029 67.833 68.868 -0.010 0.000 0.865 62 T HN 0.124 nan 8.240 nan 0.000 0.435 63 P HA -0.123 nan 4.420 nan 0.000 0.216 63 P C 1.076 178.433 177.300 0.095 0.000 1.153 63 P CA 1.275 64.410 63.100 0.058 0.000 0.858 63 P CB -0.050 31.706 31.700 0.093 0.000 0.789 64 H N -1.252 117.791 119.070 -0.044 0.000 2.353 64 H HA -0.006 4.550 4.556 0.000 0.000 0.300 64 H C 2.129 177.426 175.328 -0.051 0.000 1.090 64 H CA 1.329 57.353 56.048 -0.039 0.000 1.327 64 H CB -0.376 29.369 29.762 -0.028 0.000 1.383 64 H HN 0.007 nan 8.280 nan 0.000 0.508 65 R N -0.121 120.416 120.500 0.061 0.000 2.070 65 R HA -0.078 4.262 4.340 0.000 0.000 0.233 65 R C 2.411 178.666 176.300 -0.075 0.000 1.137 65 R CA 1.559 57.655 56.100 -0.008 0.000 0.945 65 R CB -0.398 29.894 30.300 -0.013 0.000 0.845 65 R HN 0.267 nan 8.270 nan 0.000 0.430 66 I N 0.736 121.232 120.570 -0.122 0.000 2.194 66 I HA -0.336 3.834 4.170 0.000 0.000 0.246 66 I C 2.618 178.509 176.117 -0.376 0.000 1.093 66 I CA 1.417 62.548 61.300 -0.282 0.000 1.355 66 I CB -0.475 37.327 38.000 -0.330 0.000 1.046 66 I HN 0.266 nan 8.210 nan 0.000 0.413 67 A N 0.564 123.248 122.820 -0.226 0.000 1.883 67 A HA -0.264 4.056 4.320 0.000 0.000 0.217 67 A C 2.427 179.981 177.584 -0.050 0.000 1.186 67 A CA 1.813 53.768 52.037 -0.136 0.000 0.624 67 A CB -0.558 18.378 19.000 -0.106 0.000 0.822 67 A HN 0.287 nan 8.150 nan 0.000 0.444 68 K N -0.723 119.642 120.400 -0.058 0.000 2.097 68 K HA -0.130 4.190 4.320 0.000 0.000 0.206 68 K C 2.061 178.657 176.600 -0.007 0.000 1.049 68 K CA 1.666 57.939 56.287 -0.024 0.000 0.933 68 K CB -0.303 32.181 32.500 -0.027 0.000 0.717 68 K HN 0.581 nan 8.250 nan 0.000 0.442 69 M N -0.205 119.376 119.600 -0.032 0.000 2.077 69 M HA -0.210 4.271 4.480 0.000 0.000 0.261 69 M C 1.810 178.137 176.300 0.046 0.000 1.070 69 M CA 1.547 56.833 55.300 -0.024 0.000 1.125 69 M CB -0.219 32.353 32.600 -0.047 0.000 1.339 69 M HN 0.049 nan 8.290 nan 0.000 0.409 70 Y N 0.158 120.408 120.300 -0.083 0.000 2.070 70 Y HA -0.213 4.337 4.550 0.000 0.000 0.280 70 Y C 2.547 178.523 175.900 0.127 0.000 1.148 70 Y CA 1.560 59.675 58.100 0.025 0.000 1.125 70 Y CB -1.519 37.112 38.460 0.285 0.000 0.975 70 Y HN 0.076 nan 8.280 nan 0.000 0.492 71 V N -0.130 119.950 119.914 0.277 0.000 2.379 71 V HA -0.190 3.930 4.120 0.000 0.000 0.245 71 V C 1.575 177.726 176.094 0.096 0.000 1.044 71 V CA 2.092 64.498 62.300 0.177 0.000 1.036 71 V CB -0.399 31.502 31.823 0.129 0.000 0.664 71 V HN 0.311 nan 8.190 nan 0.000 0.453 72 D N -1.203 119.231 120.400 0.056 0.000 2.360 72 D HA 0.097 4.737 4.640 0.000 0.000 0.210 72 D C 1.470 177.766 176.300 -0.006 0.000 1.047 72 D CA 0.396 54.409 54.000 0.022 0.000 0.854 72 D CB 0.941 41.748 40.800 0.011 0.000 0.936 72 D HN 0.595 nan 8.370 nan 0.000 0.514 73 E N 0.012 120.194 120.200 -0.029 0.000 3.190 73 E HA 0.152 4.502 4.350 0.000 0.000 0.249 73 E C 1.851 178.361 176.600 -0.151 0.000 1.067 73 E CA -0.335 56.018 56.400 -0.078 0.000 0.919 73 E CB 0.131 29.782 29.700 -0.082 0.000 3.128 73 E HN -0.010 nan 8.360 nan 0.000 0.585 74 I N -0.376 120.032 120.570 -0.271 0.000 2.761 74 I HA -0.141 4.029 4.170 0.000 0.000 0.266 74 I C 0.705 176.518 176.117 -0.506 0.000 1.239 74 I CA 1.445 62.477 61.300 -0.447 0.000 1.451 74 I CB -0.098 37.523 38.000 -0.632 0.000 1.096 74 I HN 0.047 nan 8.210 nan 0.000 0.465 75 F N 0.895 120.768 119.950 -0.128 0.000 2.746 75 F HA 0.230 4.757 4.527 0.000 0.000 0.320 75 F C 2.285 177.978 175.800 -0.179 0.000 1.097 75 F CA -0.241 57.648 58.000 -0.185 0.000 1.195 75 F CB -0.526 38.360 39.000 -0.191 0.000 1.056 75 F HN 0.081 nan 8.300 nan 0.000 0.562 76 S N -0.533 115.161 115.700 -0.010 0.000 2.559 76 S HA -0.130 4.340 4.470 0.000 0.000 0.250 76 S C 2.190 176.669 174.600 -0.201 0.000 0.977 76 S CA 1.071 59.239 58.200 -0.053 0.000 0.958 76 S CB -0.930 62.251 63.200 -0.033 0.000 0.751 76 S HN 0.392 nan 8.310 nan 0.000 0.534 77 G N 1.286 109.847 108.800 -0.398 0.000 2.623 77 G HA2 0.161 4.121 3.960 0.000 0.000 0.214 77 G HA3 0.161 4.121 3.960 0.000 0.000 0.214 77 G C 1.173 175.575 174.900 -0.830 0.000 1.138 77 G CA 0.101 44.572 45.100 -1.047 0.000 0.794 77 G HN 0.558 nan 8.290 nan 0.000 0.535 78 L N 0.108 121.131 121.223 -0.334 0.000 2.376 78 L HA 0.108 4.448 4.340 0.000 0.000 0.219 78 L C 0.582 177.422 176.870 -0.050 0.000 1.133 78 L CA 0.293 55.041 54.840 -0.153 0.000 0.816 78 L CB 0.016 42.029 42.059 -0.077 0.000 0.933 78 L HN 0.059 nan 8.230 nan 0.000 0.449 79 D N -1.182 119.190 120.400 -0.047 0.000 2.373 79 D HA 0.058 4.698 4.640 0.000 0.000 0.227 79 D C 0.325 176.740 176.300 0.193 0.000 1.091 79 D CA -0.479 53.572 54.000 0.085 0.000 0.840 79 D CB 0.966 41.811 40.800 0.074 0.000 1.060 79 D HN -0.014 nan 8.370 nan 0.000 0.502 80 Y N 2.134 122.548 120.300 0.189 0.000 2.632 80 Y HA 0.055 4.605 4.550 0.000 0.000 0.301 80 Y C 2.158 178.133 175.900 0.126 0.000 1.172 80 Y CA 0.572 58.805 58.100 0.221 0.000 1.328 80 Y CB 0.068 38.531 38.460 0.004 0.000 1.016 80 Y HN 0.591 nan 8.280 nan 0.000 0.529 81 A N -0.289 122.662 122.820 0.218 0.000 2.168 81 A HA -0.101 4.219 4.320 0.000 0.000 0.215 81 A C 1.782 179.445 177.584 0.132 0.000 1.152 81 A CA 1.100 53.220 52.037 0.139 0.000 0.716 81 A CB -0.239 18.820 19.000 0.098 0.000 0.794 81 A HN 0.358 nan 8.150 nan 0.000 0.465 82 N N -1.217 117.596 118.700 0.188 0.000 2.299 82 N HA 0.078 4.818 4.740 0.000 0.000 0.187 82 N C -0.152 175.400 175.510 0.070 0.000 1.099 82 N CA -0.164 52.986 53.050 0.167 0.000 0.867 82 N CB -0.114 38.507 38.487 0.223 0.000 0.974 82 N HN 0.452 nan 8.380 nan 0.000 0.477 83 F N 4.699 124.482 119.950 -0.278 0.000 2.612 83 F HA 0.022 4.549 4.527 0.000 0.000 0.389 83 F C -1.501 174.096 175.800 -0.338 0.000 1.055 83 F CA -1.526 56.047 58.000 -0.711 0.000 1.232 83 F CB 0.345 39.004 39.000 -0.569 0.000 1.044 83 F HN 0.015 nan 8.300 nan 0.000 0.560 84 P HA 0.007 nan 4.420 nan 0.000 0.271 84 P C -1.389 175.802 177.300 -0.181 0.000 1.216 84 P CA -0.299 62.590 63.100 -0.352 0.000 0.771 84 P CB 0.467 31.922 31.700 -0.409 0.000 0.864 85 K N 3.557 123.916 120.400 -0.068 0.000 2.307 85 K HA 0.177 4.497 4.320 0.000 0.000 0.285 85 K C 0.407 176.995 176.600 -0.020 0.000 1.073 85 K CA -0.273 56.010 56.287 -0.006 0.000 0.996 85 K CB -0.174 32.323 32.500 -0.004 0.000 0.994 85 K HN 0.364 nan 8.250 nan 0.000 0.452 86 I N 3.323 123.901 120.570 0.013 0.000 2.496 86 I HA 0.020 4.190 4.170 0.000 0.000 0.285 86 I C 1.064 177.188 176.117 0.012 0.000 1.080 86 I CA 0.110 61.412 61.300 0.003 0.000 1.404 86 I CB 0.494 38.521 38.000 0.045 0.000 1.403 86 I HN 0.603 nan 8.210 nan 0.000 0.539 87 T N 6.018 120.573 114.554 0.001 0.000 2.887 87 T HA 0.847 5.197 4.350 0.000 0.000 0.288 87 T C -0.502 174.207 174.700 0.013 0.000 1.021 87 T CA -0.652 61.453 62.100 0.009 0.000 1.000 87 T CB 1.904 70.775 68.868 0.006 0.000 1.034 87 T HN 0.390 nan 8.240 nan 0.000 0.467 88 L N 2.228 123.464 121.223 0.021 0.000 2.194 88 L HA 0.818 5.158 4.340 0.000 0.000 0.248 88 L C -0.646 176.243 176.870 0.033 0.000 1.071 88 L CA -1.656 53.202 54.840 0.031 0.000 0.901 88 L CB 2.074 44.154 42.059 0.035 0.000 1.497 88 L HN 0.858 nan 8.230 nan 0.000 0.442 89 I N -2.730 117.865 120.570 0.041 0.000 2.913 89 I HA 0.502 4.672 4.170 0.000 0.000 0.302 89 I C -0.867 175.275 176.117 0.041 0.000 1.246 89 I CA -0.744 60.578 61.300 0.037 0.000 1.010 89 I CB 2.257 40.279 38.000 0.037 0.000 1.259 89 I HN 0.589 nan 8.210 nan 0.000 0.434 90 E N 2.422 122.642 120.200 0.033 0.000 2.398 90 E HA 0.016 4.366 4.350 0.000 0.000 0.263 90 E C -0.206 176.414 176.600 0.034 0.000 1.046 90 E CA -0.170 56.249 56.400 0.032 0.000 0.908 90 E CB 0.685 30.399 29.700 0.024 0.000 0.963 90 E HN 0.623 nan 8.360 nan 0.000 0.431 91 N N 2.963 121.684 118.700 0.035 0.000 3.303 91 N HA 0.025 4.765 4.740 0.000 0.000 0.304 91 N C -0.252 175.270 175.510 0.021 0.000 1.302 91 N CA 0.139 53.209 53.050 0.032 0.000 1.213 91 N CB 0.110 38.619 38.487 0.036 0.000 1.481 91 N HN 0.357 nan 8.380 nan 0.000 0.546 92 K N 0.171 120.583 120.400 0.019 0.000 2.555 92 K HA 0.001 4.321 4.320 0.000 0.000 0.193 92 K C 0.845 177.451 176.600 0.010 0.000 1.032 92 K CA 0.777 57.072 56.287 0.014 0.000 1.004 92 K CB 0.159 32.667 32.500 0.013 0.000 0.804 92 K HN 0.373 nan 8.250 nan 0.000 0.496 93 M N 0.177 119.784 119.600 0.011 0.000 2.509 93 M HA 0.055 4.535 4.480 0.000 0.000 0.250 93 M C -0.248 176.053 176.300 0.001 0.000 1.132 93 M CA 0.461 55.764 55.300 0.006 0.000 1.080 93 M CB 0.122 32.726 32.600 0.007 0.000 1.408 93 M HN -0.183 nan 8.290 nan 0.000 0.484 94 K N 0.211 120.612 120.400 0.001 0.000 3.257 94 K HA -0.115 4.205 4.320 0.000 0.000 0.270 94 K C -1.044 175.548 176.600 -0.012 0.000 0.984 94 K CA 0.104 56.389 56.287 -0.004 0.000 0.739 94 K CB -2.078 30.420 32.500 -0.004 0.000 1.351 94 K HN 0.132 nan 8.250 nan 0.000 0.463 95 V N 2.380 122.284 119.914 -0.017 0.000 2.326 95 V HA -0.011 4.109 4.120 0.000 0.000 0.249 95 V C 1.183 177.248 176.094 -0.049 0.000 1.114 95 V CA 0.374 62.654 62.300 -0.033 0.000 1.028 95 V CB 0.356 32.153 31.823 -0.044 0.000 1.170 95 V HN 0.437 nan 8.190 nan 0.000 0.494 96 D N 1.966 122.340 120.400 -0.042 0.000 2.319 96 D HA 0.048 4.688 4.640 0.000 0.000 0.230 96 D C 0.462 176.725 176.300 -0.062 0.000 1.094 96 D CA -0.107 53.864 54.000 -0.049 0.000 0.856 96 D CB 0.794 41.571 40.800 -0.038 0.000 0.915 96 D HN 0.433 nan 8.370 nan 0.000 0.517 97 E N 0.747 120.909 120.200 -0.063 0.000 2.259 97 E HA 0.374 4.724 4.350 0.000 0.000 0.257 97 E C 0.524 177.078 176.600 -0.076 0.000 0.998 97 E CA -0.846 55.520 56.400 -0.057 0.000 0.866 97 E CB 1.611 31.293 29.700 -0.030 0.000 1.220 97 E HN 0.210 nan 8.360 nan 0.000 0.415 98 M N -0.620 118.965 119.600 -0.026 0.000 2.249 98 M HA 0.455 4.935 4.480 0.000 0.000 0.351 98 M C -0.432 175.864 176.300 -0.007 0.000 1.180 98 M CA -0.693 54.617 55.300 0.016 0.000 1.127 98 M CB 0.787 33.519 32.600 0.220 0.000 1.546 98 M HN -0.064 nan 8.290 nan 0.000 0.461 99 V N 2.429 122.285 119.914 -0.097 0.000 2.612 99 V HA 0.597 4.717 4.120 0.000 0.000 0.301 99 V C 0.010 176.176 176.094 0.121 0.000 1.046 99 V CA -0.334 61.945 62.300 -0.036 0.000 0.946 99 V CB 1.940 33.678 31.823 -0.142 0.000 1.003 99 V HN 1.050 nan 8.190 nan 0.000 0.459 100 T N 2.879 117.518 114.554 0.141 0.000 2.916 100 T HA 0.559 4.909 4.350 0.000 0.000 0.298 100 T C -0.872 173.914 174.700 0.143 0.000 1.031 100 T CA -0.436 61.769 62.100 0.174 0.000 0.993 100 T CB 1.757 70.724 68.868 0.165 0.000 1.045 100 T HN 0.321 nan 8.240 nan 0.000 0.454 101 V N 4.404 124.406 119.914 0.148 0.000 2.357 101 V HA 0.456 4.576 4.120 0.000 0.000 0.281 101 V C 0.340 176.492 176.094 0.097 0.000 1.015 101 V CA -0.994 61.371 62.300 0.108 0.000 0.827 101 V CB 0.773 32.657 31.823 0.101 0.000 1.018 101 V HN 0.835 nan 8.190 nan 0.000 0.432 102 R N 2.194 122.740 120.500 0.076 0.000 2.596 102 R HA 0.545 4.885 4.340 0.000 0.000 0.267 102 R C -0.460 175.875 176.300 0.058 0.000 1.026 102 R CA -0.604 55.534 56.100 0.065 0.000 1.087 102 R CB 0.779 31.113 30.300 0.057 0.000 1.132 102 R HN 0.535 nan 8.270 nan 0.000 0.531 103 D N 0.445 120.883 120.400 0.064 0.000 2.708 103 D HA -0.156 4.484 4.640 0.000 0.000 0.236 103 D C -0.276 176.053 176.300 0.050 0.000 1.146 103 D CA 1.008 55.046 54.000 0.064 0.000 0.662 103 D CB -0.895 39.938 40.800 0.055 0.000 1.059 103 D HN 0.496 nan 8.370 nan 0.000 0.428 104 I N 0.807 121.407 120.570 0.051 0.000 2.588 104 I HA -0.023 4.147 4.170 0.000 0.000 0.283 104 I C 1.228 177.366 176.117 0.036 0.000 1.119 104 I CA 0.249 61.573 61.300 0.040 0.000 1.419 104 I CB 0.726 38.752 38.000 0.043 0.000 1.394 104 I HN -0.208 nan 8.210 nan 0.000 0.562 105 T N 7.937 122.505 114.554 0.023 0.000 2.769 105 T HA 0.245 4.595 4.350 0.000 0.000 0.293 105 T C -0.195 174.512 174.700 0.013 0.000 0.931 105 T CA -0.047 62.062 62.100 0.015 0.000 1.139 105 T CB 0.052 68.922 68.868 0.003 0.000 0.881 105 T HN 0.321 nan 8.240 nan 0.000 0.532 106 L N 5.276 126.508 121.223 0.015 0.000 2.316 106 L HA 0.476 4.816 4.340 0.000 0.000 0.280 106 L C -0.172 176.696 176.870 -0.003 0.000 1.006 106 L CA -0.525 54.322 54.840 0.012 0.000 0.836 106 L CB 0.966 43.040 42.059 0.025 0.000 1.221 106 L HN 0.624 nan 8.230 nan 0.000 0.418 107 T N 0.880 115.425 114.554 -0.016 0.000 2.770 107 T HA 0.598 4.948 4.350 0.000 0.000 0.283 107 T C -0.208 174.468 174.700 -0.039 0.000 0.988 107 T CA -0.582 61.501 62.100 -0.029 0.000 0.957 107 T CB 1.734 70.577 68.868 -0.042 0.000 0.930 107 T HN 0.488 nan 8.240 nan 0.000 0.443 108 S N 1.634 117.311 115.700 -0.039 0.000 2.851 108 S HA 0.868 5.338 4.470 0.000 0.000 0.317 108 S C -1.158 173.420 174.600 -0.036 0.000 1.144 108 S CA -0.678 57.500 58.200 -0.036 0.000 0.862 108 S CB 1.597 64.785 63.200 -0.019 0.000 1.259 108 S HN 0.863 nan 8.310 nan 0.000 0.564 109 T N 1.296 115.842 114.554 -0.013 0.000 2.991 109 T HA 0.386 4.736 4.350 0.000 0.000 0.303 109 T C -0.336 174.385 174.700 0.036 0.000 1.015 109 T CA -0.640 61.463 62.100 0.005 0.000 1.007 109 T CB 0.264 69.131 68.868 -0.001 0.000 1.034 109 T HN 0.946 nan 8.240 nan 0.000 0.446 110 C N 3.071 122.435 119.300 0.108 0.000 2.566 110 C HA 0.394 4.854 4.460 0.000 0.000 0.393 110 C C 1.808 176.904 174.990 0.177 0.000 1.309 110 C CA -0.557 58.570 59.018 0.182 0.000 1.801 110 C CB -0.725 27.201 27.740 0.310 0.000 2.493 110 C HN 1.082 nan 8.230 nan 0.000 0.575 111 E N 3.114 123.391 120.200 0.127 0.000 2.265 111 E HA -0.182 4.168 4.350 0.000 0.000 0.196 111 E C 1.792 178.555 176.600 0.272 0.000 0.996 111 E CA 1.550 58.065 56.400 0.191 0.000 0.832 111 E CB -0.231 29.529 29.700 0.100 0.000 0.756 111 E HN 0.893 nan 8.360 nan 0.000 0.491 112 S N 0.192 115.999 115.700 0.179 0.000 2.423 112 S HA -0.155 4.315 4.470 0.000 0.000 0.231 112 S C 1.454 175.952 174.600 -0.170 0.000 1.014 112 S CA 1.010 59.225 58.200 0.025 0.000 0.965 112 S CB -0.363 62.881 63.200 0.073 0.000 0.785 112 S HN 0.458 nan 8.310 nan 0.000 0.495 113 H N -1.616 117.586 119.070 0.220 0.000 3.680 113 H HA 0.269 4.825 4.556 0.000 0.000 0.260 113 H C -0.689 174.849 175.328 0.351 0.000 1.183 113 H CA -0.248 55.925 56.048 0.209 0.000 1.159 113 H CB 0.416 30.275 29.762 0.162 0.000 1.567 113 H HN 0.288 nan 8.280 nan 0.000 0.648 114 F N 1.374 121.423 119.950 0.166 0.000 2.891 114 F HA -0.202 4.325 4.527 0.000 0.000 0.272 114 F C -0.401 175.508 175.800 0.182 0.000 1.004 114 F CA 0.214 58.312 58.000 0.162 0.000 0.938 114 F CB -1.702 37.374 39.000 0.126 0.000 0.939 114 F HN -0.131 nan 8.300 nan 0.000 0.833 115 V N -0.221 119.862 119.914 0.282 0.000 3.007 115 V HA 0.438 4.558 4.120 0.000 0.000 0.311 115 V C 0.332 176.515 176.094 0.148 0.000 1.120 115 V CA -1.027 61.395 62.300 0.203 0.000 0.980 115 V CB 2.484 34.436 31.823 0.215 0.000 1.033 115 V HN 0.237 nan 8.190 nan 0.000 0.429 116 T N 4.702 119.318 114.554 0.103 0.000 2.891 116 T HA 0.186 4.536 4.350 0.000 0.000 0.296 116 T C -0.175 174.638 174.700 0.188 0.000 1.025 116 T CA 0.851 63.007 62.100 0.093 0.000 1.149 116 T CB -0.272 68.582 68.868 -0.023 0.000 1.007 116 T HN 0.367 nan 8.240 nan 0.000 0.528 117 I N 2.949 123.556 120.570 0.061 0.000 2.382 117 I HA 0.273 4.443 4.170 0.000 0.000 0.286 117 I C -0.373 175.728 176.117 -0.027 0.000 1.002 117 I CA -0.672 60.580 61.300 -0.079 0.000 1.135 117 I CB 1.707 39.602 38.000 -0.175 0.000 1.288 117 I HN 0.590 nan 8.210 nan 0.000 0.448 118 D N 4.953 125.350 120.400 -0.004 0.000 2.408 118 D HA 0.708 5.348 4.640 0.000 0.000 0.243 118 D C -0.287 175.999 176.300 -0.024 0.000 1.075 118 D CA -0.073 53.942 54.000 0.025 0.000 0.832 118 D CB 1.657 42.540 40.800 0.138 0.000 1.162 118 D HN 0.643 nan 8.370 nan 0.000 0.515 119 G N 1.893 110.688 108.800 -0.008 0.000 2.788 119 G HA2 0.604 4.564 3.960 0.000 0.000 0.293 119 G HA3 0.604 4.564 3.960 0.000 0.000 0.293 119 G C -1.370 173.558 174.900 0.047 0.000 1.392 119 G CA -0.777 44.337 45.100 0.024 0.000 0.810 119 G HN 0.315 nan 8.290 nan 0.000 0.508 120 K N -0.731 119.719 120.400 0.083 0.000 2.378 120 K HA 0.794 5.114 4.320 0.000 0.000 0.252 120 K C -0.602 176.040 176.600 0.070 0.000 0.931 120 K CA -0.238 56.100 56.287 0.085 0.000 0.794 120 K CB 2.187 34.769 32.500 0.136 0.000 1.181 120 K HN 0.872 nan 8.250 nan 0.000 0.425 121 A N 1.517 124.374 122.820 0.063 0.000 2.386 121 A HA 0.743 5.063 4.320 0.000 0.000 0.311 121 A C -1.029 176.598 177.584 0.072 0.000 1.068 121 A CA -0.628 51.448 52.037 0.065 0.000 0.743 121 A CB 1.382 20.420 19.000 0.063 0.000 1.258 121 A HN 0.547 nan 8.150 nan 0.000 0.429 122 T N 1.524 116.131 114.554 0.087 0.000 2.792 122 T HA 0.573 4.923 4.350 0.000 0.000 0.280 122 T C -0.746 174.067 174.700 0.189 0.000 0.990 122 T CA -0.300 61.867 62.100 0.111 0.000 0.960 122 T CB 1.162 70.059 68.868 0.048 0.000 0.939 122 T HN 0.517 nan 8.240 nan 0.000 0.439 123 V N 2.367 122.382 119.914 0.168 0.000 2.540 123 V HA 0.902 5.022 4.120 0.000 0.000 0.302 123 V C -0.256 175.935 176.094 0.161 0.000 1.035 123 V CA -0.792 61.585 62.300 0.128 0.000 0.873 123 V CB 1.650 33.511 31.823 0.065 0.000 0.992 123 V HN 1.093 nan 8.190 nan 0.000 0.428 124 A N 4.441 127.276 122.820 0.025 0.000 2.475 124 A HA 1.023 5.343 4.320 0.000 0.000 0.301 124 A C -1.514 176.106 177.584 0.061 0.000 1.059 124 A CA -0.572 51.509 52.037 0.073 0.000 0.710 124 A CB 1.993 21.048 19.000 0.091 0.000 1.288 124 A HN 1.505 nan 8.150 nan 0.000 0.408 125 Y N -0.952 119.409 120.300 0.102 0.000 2.592 125 Y HA 0.720 5.270 4.550 0.000 0.000 0.334 125 Y C -1.571 174.471 175.900 0.237 0.000 1.136 125 Y CA -1.800 56.432 58.100 0.219 0.000 1.042 125 Y CB 0.763 39.282 38.460 0.099 0.000 1.325 125 Y HN 0.493 nan 8.280 nan 0.000 0.457 126 I N 4.006 124.631 120.570 0.092 0.000 2.347 126 I HA 0.358 4.528 4.170 0.000 0.000 0.283 126 I C -2.465 173.612 176.117 -0.066 0.000 1.058 126 I CA -1.995 59.242 61.300 -0.104 0.000 1.202 126 I CB 1.070 39.014 38.000 -0.094 0.000 1.386 126 I HN 0.371 nan 8.210 nan 0.000 0.475 127 P HA -0.079 nan 4.420 nan 0.000 0.257 127 P C 0.303 177.630 177.300 0.044 0.000 1.162 127 P CA 0.501 63.610 63.100 0.015 0.000 0.762 127 P CB 0.800 32.467 31.700 -0.055 0.000 0.753 128 K N 3.081 123.536 120.400 0.092 0.000 2.065 128 K HA -0.018 4.302 4.320 0.000 0.000 0.211 128 K C 0.726 177.354 176.600 0.045 0.000 1.025 128 K CA 0.983 57.303 56.287 0.055 0.000 0.948 128 K CB 0.104 32.640 32.500 0.061 0.000 0.798 128 K HN 0.313 nan 8.250 nan 0.000 0.450 129 D N -0.369 120.064 120.400 0.055 0.000 2.479 129 D HA 0.071 4.711 4.640 0.000 0.000 0.216 129 D C -0.363 175.970 176.300 0.055 0.000 1.110 129 D CA 0.198 54.224 54.000 0.044 0.000 0.841 129 D CB 1.131 41.952 40.800 0.035 0.000 1.040 129 D HN 0.190 nan 8.370 nan 0.000 0.505 130 S N 0.048 115.796 115.700 0.080 0.000 2.548 130 S HA 0.607 5.077 4.470 0.000 0.000 0.286 130 S C -0.502 174.187 174.600 0.148 0.000 1.098 130 S CA -0.795 57.460 58.200 0.090 0.000 0.930 130 S CB 2.708 65.952 63.200 0.073 0.000 1.070 130 S HN -0.163 nan 8.310 nan 0.000 0.480 131 V N 3.211 123.206 119.914 0.136 0.000 2.334 131 V HA 0.414 4.534 4.120 0.000 0.000 0.281 131 V C 0.151 176.337 176.094 0.154 0.000 1.016 131 V CA -0.703 61.715 62.300 0.198 0.000 0.832 131 V CB 0.891 32.794 31.823 0.133 0.000 0.999 131 V HN 0.968 nan 8.190 nan 0.000 0.439 132 I N 3.458 124.119 120.570 0.151 0.000 2.638 132 I HA 0.477 4.647 4.170 0.000 0.000 0.286 132 I C 1.243 177.386 176.117 0.044 0.000 1.088 132 I CA 0.197 61.512 61.300 0.026 0.000 1.397 132 I CB 0.964 38.886 38.000 -0.130 0.000 1.414 132 I HN 0.750 nan 8.210 nan 0.000 0.566 133 G N 6.509 115.318 108.800 0.015 0.000 2.340 133 G HA2 0.130 4.090 3.960 0.000 0.000 0.245 133 G HA3 0.130 4.090 3.960 0.000 0.000 0.245 133 G C 0.773 175.680 174.900 0.012 0.000 1.294 133 G CA -0.386 44.725 45.100 0.018 0.000 0.896 133 G HN 0.793 nan 8.290 nan 0.000 0.522 134 L N 2.496 123.740 121.223 0.034 0.000 1.956 134 L HA -0.232 4.108 4.340 0.000 0.000 0.216 134 L C 3.283 180.159 176.870 0.010 0.000 1.073 134 L CA 2.130 56.993 54.840 0.038 0.000 0.762 134 L CB -0.622 41.467 42.059 0.050 0.000 0.889 134 L HN 0.734 nan 8.230 nan 0.000 0.433 135 S N -0.679 115.022 115.700 0.002 0.000 2.440 135 S HA -0.196 4.274 4.470 0.000 0.000 0.240 135 S C 1.923 176.503 174.600 -0.034 0.000 1.014 135 S CA 0.943 59.136 58.200 -0.012 0.000 0.980 135 S CB -0.328 62.863 63.200 -0.015 0.000 0.775 135 S HN 0.283 nan 8.310 nan 0.000 0.499 136 K N 1.620 121.993 120.400 -0.045 0.000 2.097 136 K HA 0.110 4.430 4.320 0.000 0.000 0.206 136 K C 2.015 178.566 176.600 -0.081 0.000 1.049 136 K CA 1.275 57.514 56.287 -0.079 0.000 0.933 136 K CB -0.854 31.600 32.500 -0.078 0.000 0.717 136 K HN 0.533 nan 8.250 nan 0.000 0.442 137 I N 1.581 122.116 120.570 -0.059 0.000 2.361 137 I HA -0.284 3.886 4.170 0.000 0.000 0.251 137 I C 1.999 178.107 176.117 -0.015 0.000 1.133 137 I CA 0.979 62.252 61.300 -0.045 0.000 1.413 137 I CB -0.300 37.684 38.000 -0.028 0.000 1.073 137 I HN 0.243 nan 8.210 nan 0.000 0.424 138 N N 0.911 119.602 118.700 -0.015 0.000 2.092 138 N HA -0.107 4.633 4.740 0.000 0.000 0.189 138 N C 1.954 177.453 175.510 -0.017 0.000 1.040 138 N CA 1.076 54.123 53.050 -0.004 0.000 0.845 138 N CB -0.136 38.348 38.487 -0.006 0.000 1.017 138 N HN 0.373 nan 8.380 nan 0.000 0.426 139 R N 1.147 121.616 120.500 -0.052 0.000 2.094 139 R HA -0.074 4.266 4.340 0.000 0.000 0.239 139 R C 2.366 178.608 176.300 -0.097 0.000 1.137 139 R CA 1.036 57.086 56.100 -0.083 0.000 0.943 139 R CB -0.755 29.464 30.300 -0.135 0.000 0.850 139 R HN 0.242 nan 8.270 nan 0.000 0.433 140 I N 0.856 121.345 120.570 -0.135 0.000 2.248 140 I HA -0.299 3.871 4.170 0.000 0.000 0.248 140 I C 2.377 178.576 176.117 0.136 0.000 1.107 140 I CA 1.309 62.548 61.300 -0.102 0.000 1.373 140 I CB -0.210 37.764 38.000 -0.042 0.000 1.055 140 I HN -0.004 nan 8.210 nan 0.000 0.418 141 V N -0.183 119.796 119.914 0.108 0.000 2.307 141 V HA -0.250 3.870 4.120 0.000 0.000 0.245 141 V C 2.365 178.535 176.094 0.126 0.000 1.045 141 V CA 1.551 63.942 62.300 0.152 0.000 1.024 141 V CB -0.604 31.271 31.823 0.086 0.000 0.651 141 V HN 0.427 nan 8.190 nan 0.000 0.449 142 Q N -1.101 118.732 119.800 0.055 0.000 2.291 142 Q HA -0.119 4.221 4.340 0.000 0.000 0.205 142 Q C 1.981 177.976 176.000 -0.008 0.000 0.970 142 Q CA 1.302 57.115 55.803 0.018 0.000 0.876 142 Q CB -0.404 28.330 28.738 -0.007 0.000 0.935 142 Q HN 0.694 nan 8.270 nan 0.000 0.455 143 F N 0.404 120.242 119.950 -0.187 0.000 2.051 143 F HA -0.218 4.309 4.527 0.000 0.000 0.296 143 F C 1.647 177.267 175.800 -0.300 0.000 1.122 143 F CA 1.354 59.151 58.000 -0.339 0.000 1.201 143 F CB -0.478 38.153 39.000 -0.615 0.000 0.978 143 F HN -0.051 nan 8.300 nan 0.000 0.472 144 F N 0.572 120.490 119.950 -0.054 0.000 2.451 144 F HA 0.009 4.536 4.527 0.000 0.000 0.299 144 F C 2.447 178.173 175.800 -0.123 0.000 1.101 144 F CA 0.869 58.793 58.000 -0.126 0.000 1.436 144 F CB -1.354 37.688 39.000 0.069 0.000 1.074 144 F HN 0.115 nan 8.300 nan 0.000 0.553 145 A N -1.061 121.795 122.820 0.059 0.000 2.016 145 A HA -0.054 4.266 4.320 0.000 0.000 0.217 145 A C 1.387 178.945 177.584 -0.043 0.000 1.162 145 A CA 0.581 52.630 52.037 0.020 0.000 0.662 145 A CB -0.313 18.699 19.000 0.019 0.000 0.812 145 A HN 0.113 nan 8.150 nan 0.000 0.450 146 Q N 1.196 120.925 119.800 -0.117 0.000 3.026 146 Q HA 0.357 4.697 4.340 0.000 0.000 0.258 146 Q C -0.615 175.332 176.000 -0.087 0.000 1.388 146 Q CA 0.456 56.184 55.803 -0.127 0.000 1.000 146 Q CB -0.350 28.287 28.738 -0.169 0.000 1.634 146 Q HN 0.561 nan 8.270 nan 0.000 0.571 147 R N 0.338 120.849 120.500 0.019 0.000 2.690 147 R HA 0.401 4.741 4.340 0.000 0.000 0.269 147 R C -2.925 173.375 176.300 0.001 0.000 1.037 147 R CA -2.031 54.084 56.100 0.025 0.000 0.877 147 R CB 1.466 31.719 30.300 -0.077 0.000 1.255 147 R HN 0.036 nan 8.270 nan 0.000 0.467 148 P HA 0.076 nan 4.420 nan 0.000 0.271 148 P C -0.829 176.406 177.300 -0.108 0.000 1.226 148 P CA 0.049 62.950 63.100 -0.332 0.000 0.765 148 P CB 0.802 32.139 31.700 -0.605 0.000 0.835 149 Q N 1.377 121.163 119.800 -0.024 0.000 2.873 149 Q HA 0.659 4.999 4.340 0.000 0.000 0.297 149 Q C -1.078 174.965 176.000 0.072 0.000 1.064 149 Q CA -0.925 54.895 55.803 0.028 0.000 0.816 149 Q CB 2.265 31.029 28.738 0.043 0.000 1.481 149 Q HN 0.076 nan 8.270 nan 0.000 0.488 150 V N 1.522 121.481 119.914 0.075 0.000 2.524 150 V HA 0.114 4.234 4.120 0.000 0.000 0.297 150 V C 1.002 177.151 176.094 0.091 0.000 1.035 150 V CA -0.358 61.993 62.300 0.085 0.000 0.867 150 V CB 1.618 33.471 31.823 0.049 0.000 1.004 150 V HN 0.765 nan 8.190 nan 0.000 0.426 151 Q N 2.317 122.203 119.800 0.144 0.000 2.133 151 Q HA -0.285 4.055 4.340 0.000 0.000 0.208 151 Q C 1.609 177.653 176.000 0.074 0.000 0.991 151 Q CA 2.726 58.610 55.803 0.134 0.000 0.867 151 Q CB 0.306 29.176 28.738 0.220 0.000 0.911 151 Q HN 0.891 nan 8.270 nan 0.000 0.417 152 E N -0.145 120.086 120.200 0.053 0.000 2.038 152 E HA -0.209 4.141 4.350 0.000 0.000 0.195 152 E C 1.898 178.508 176.600 0.016 0.000 1.000 152 E CA 1.413 57.831 56.400 0.029 0.000 0.803 152 E CB -0.252 29.459 29.700 0.019 0.000 0.750 152 E HN 0.245 nan 8.360 nan 0.000 0.448 153 R N 0.467 120.976 120.500 0.015 0.000 2.081 153 R HA -0.140 4.200 4.340 0.000 0.000 0.235 153 R C 2.216 178.504 176.300 -0.019 0.000 1.131 153 R CA 0.992 57.091 56.100 -0.001 0.000 0.960 153 R CB -0.340 29.965 30.300 0.009 0.000 0.856 153 R HN 0.207 nan 8.270 nan 0.000 0.436 154 L N 1.203 122.429 121.223 0.005 0.000 1.990 154 L HA -0.173 4.167 4.340 0.000 0.000 0.213 154 L C 1.922 178.773 176.870 -0.032 0.000 1.072 154 L CA 2.333 57.173 54.840 0.000 0.000 0.755 154 L CB -1.135 40.950 42.059 0.044 0.000 0.889 154 L HN 0.190 nan 8.230 nan 0.000 0.432 155 T N -0.384 114.166 114.554 -0.006 0.000 2.684 155 T HA -0.221 4.129 4.350 0.000 0.000 0.267 155 T C 1.813 176.483 174.700 -0.050 0.000 1.036 155 T CA 1.627 63.721 62.100 -0.010 0.000 1.148 155 T CB -0.296 68.580 68.868 0.013 0.000 0.863 155 T HN 0.434 nan 8.240 nan 0.000 0.436 156 Q N 1.079 120.848 119.800 -0.053 0.000 2.135 156 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 156 Q C 2.468 178.391 176.000 -0.128 0.000 0.981 156 Q CA 1.423 57.185 55.803 -0.069 0.000 0.856 156 Q CB -0.344 28.365 28.738 -0.047 0.000 0.902 156 Q HN 0.692 nan 8.270 nan 0.000 0.425 157 Q N -0.028 119.649 119.800 -0.206 0.000 2.020 157 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 157 Q C 2.213 177.917 176.000 -0.492 0.000 0.982 157 Q CA 0.908 56.458 55.803 -0.421 0.000 0.838 157 Q CB -0.110 28.236 28.738 -0.653 0.000 0.899 157 Q HN 0.295 nan 8.270 nan 0.000 0.423 158 I N 0.906 121.253 120.570 -0.373 0.000 2.145 158 I HA -0.284 3.886 4.170 0.000 0.000 0.244 158 I C 2.412 178.483 176.117 -0.077 0.000 1.075 158 I CA 1.167 62.380 61.300 -0.145 0.000 1.332 158 I CB -1.223 36.770 38.000 -0.012 0.000 1.033 158 I HN 0.276 nan 8.210 nan 0.000 0.410 159 L N 1.075 122.247 121.223 -0.086 0.000 1.955 159 L HA -0.220 4.120 4.340 0.000 0.000 0.213 159 L C 2.465 179.311 176.870 -0.041 0.000 1.072 159 L CA 1.945 56.747 54.840 -0.062 0.000 0.755 159 L CB -0.761 41.259 42.059 -0.064 0.000 0.888 159 L HN 0.050 nan 8.230 nan 0.000 0.432 160 I N 0.318 120.855 120.570 -0.055 0.000 2.145 160 I HA -0.334 3.836 4.170 0.000 0.000 0.244 160 I C 2.731 178.857 176.117 0.014 0.000 1.075 160 I CA 1.734 63.017 61.300 -0.027 0.000 1.332 160 I CB -2.154 35.819 38.000 -0.045 0.000 1.033 160 I HN 0.433 nan 8.210 nan 0.000 0.410 161 A N 0.525 123.364 122.820 0.030 0.000 1.933 161 A HA -0.153 4.167 4.320 0.000 0.000 0.218 161 A C 2.427 180.100 177.584 0.148 0.000 1.175 161 A CA 1.367 53.510 52.037 0.177 0.000 0.628 161 A CB -0.803 18.436 19.000 0.398 0.000 0.814 161 A HN 0.429 nan 8.150 nan 0.000 0.444 162 L N -0.828 120.441 121.223 0.076 0.000 2.156 162 L HA -0.197 4.143 4.340 0.000 0.000 0.208 162 L C 2.849 179.727 176.870 0.013 0.000 1.095 162 L CA 1.160 56.011 54.840 0.019 0.000 0.770 162 L CB -0.474 41.563 42.059 -0.037 0.000 0.914 162 L HN 0.476 nan 8.230 nan 0.000 0.439 163 Q N -0.657 119.158 119.800 0.026 0.000 2.084 163 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 163 Q C 2.168 178.192 176.000 0.039 0.000 0.978 163 Q CA 2.010 57.835 55.803 0.036 0.000 0.844 163 Q CB -0.416 28.340 28.738 0.029 0.000 0.898 163 Q HN 0.469 nan 8.270 nan 0.000 0.426 164 T N 1.846 116.427 114.554 0.045 0.000 2.652 164 T HA -0.134 4.216 4.350 0.000 0.000 0.267 164 T C 1.949 176.678 174.700 0.048 0.000 1.039 164 T CA 1.122 63.248 62.100 0.044 0.000 1.153 164 T CB -0.283 68.618 68.868 0.055 0.000 0.863 164 T HN 0.158 nan 8.240 nan 0.000 0.428 165 L N 0.174 121.436 121.223 0.066 0.000 2.093 165 L HA 0.055 4.395 4.340 0.000 0.000 0.208 165 L C 2.371 179.260 176.870 0.032 0.000 1.085 165 L CA 0.974 55.850 54.840 0.059 0.000 0.755 165 L CB -0.453 41.658 42.059 0.087 0.000 0.904 165 L HN 0.231 nan 8.230 nan 0.000 0.435 166 L N -0.602 120.631 121.223 0.016 0.000 2.341 166 L HA 0.118 4.458 4.340 0.000 0.000 0.214 166 L C 1.416 178.325 176.870 0.064 0.000 1.115 166 L CA 0.573 55.430 54.840 0.028 0.000 0.820 166 L CB -0.515 41.543 42.059 -0.002 0.000 0.944 166 L HN 0.475 nan 8.230 nan 0.000 0.452 167 G N 1.060 109.891 108.800 0.052 0.000 2.198 167 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 167 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 167 G C 0.047 174.981 174.900 0.058 0.000 1.042 167 G CA 0.413 45.542 45.100 0.049 0.000 0.791 167 G HN 0.329 nan 8.290 nan 0.000 0.502 168 T N -0.802 113.796 114.554 0.072 0.000 2.952 168 T HA 0.475 4.825 4.350 0.000 0.000 0.305 168 T C 0.484 175.231 174.700 0.080 0.000 1.064 168 T CA -0.775 61.374 62.100 0.081 0.000 1.008 168 T CB 1.555 70.497 68.868 0.123 0.000 1.078 168 T HN -0.011 nan 8.240 nan 0.000 0.459 169 N N 1.451 120.189 118.700 0.063 0.000 2.461 169 N HA 0.006 4.746 4.740 0.000 0.000 0.188 169 N C -0.024 175.549 175.510 0.105 0.000 1.134 169 N CA 0.092 53.179 53.050 0.063 0.000 0.878 169 N CB 0.025 38.535 38.487 0.038 0.000 0.972 169 N HN 0.409 nan 8.380 nan 0.000 0.456 170 N N 0.999 119.779 118.700 0.132 0.000 3.050 170 N HA 0.101 4.841 4.740 0.000 0.000 0.289 170 N C -0.683 175.097 175.510 0.450 0.000 1.209 170 N CA 0.170 53.352 53.050 0.220 0.000 1.154 170 N CB 0.392 38.919 38.487 0.067 0.000 1.444 170 N HN -0.112 nan 8.380 nan 0.000 0.529 171 V N -0.317 119.797 119.914 0.333 0.000 3.040 171 V HA 0.903 5.023 4.120 0.000 0.000 0.312 171 V C -0.519 175.348 176.094 -0.377 0.000 1.115 171 V CA -1.119 61.216 62.300 0.058 0.000 0.998 171 V CB 2.179 34.013 31.823 0.018 0.000 1.042 171 V HN 0.374 nan 8.190 nan 0.000 0.433 172 A N 2.191 124.522 122.820 -0.816 0.000 2.459 172 A HA 0.881 5.201 4.320 0.000 0.000 0.296 172 A C -1.526 175.687 177.584 -0.619 0.000 1.039 172 A CA -0.460 50.918 52.037 -1.098 0.000 0.698 172 A CB 1.875 19.316 19.000 -2.598 0.000 1.261 172 A HN 0.724 nan 8.150 nan 0.000 0.405 173 V N 0.897 120.648 119.914 -0.272 0.000 2.735 173 V HA 0.873 4.993 4.120 0.000 0.000 0.310 173 V C 0.054 176.216 176.094 0.113 0.000 1.061 173 V CA -0.526 61.759 62.300 -0.025 0.000 0.913 173 V CB 2.023 33.827 31.823 -0.031 0.000 1.005 173 V HN 1.023 nan 8.190 nan 0.000 0.428 174 S N 3.811 119.618 115.700 0.179 0.000 2.548 174 S HA 0.824 5.294 4.470 0.000 0.000 0.276 174 S C -1.389 173.265 174.600 0.090 0.000 1.129 174 S CA -0.453 57.840 58.200 0.153 0.000 0.931 174 S CB 1.149 64.456 63.200 0.179 0.000 1.068 174 S HN 0.576 nan 8.310 nan 0.000 0.480 175 I N 3.124 123.734 120.570 0.066 0.000 2.512 175 I HA 0.347 4.517 4.170 0.000 0.000 0.287 175 I C -1.328 174.819 176.117 0.050 0.000 1.069 175 I CA -0.612 60.722 61.300 0.057 0.000 1.056 175 I CB 2.177 40.211 38.000 0.057 0.000 1.229 175 I HN 0.580 nan 8.210 nan 0.000 0.429 176 D N 5.484 125.912 120.400 0.047 0.000 2.344 176 D HA 0.743 5.383 4.640 0.000 0.000 0.239 176 D C -0.850 175.498 176.300 0.080 0.000 1.064 176 D CA -0.076 53.950 54.000 0.043 0.000 0.829 176 D CB 1.436 42.236 40.800 -0.000 0.000 1.129 176 D HN 0.688 nan 8.370 nan 0.000 0.506 177 A N 2.687 125.549 122.820 0.070 0.000 2.556 177 A HA 0.652 4.972 4.320 0.000 0.000 0.294 177 A C -1.387 176.203 177.584 0.009 0.000 1.091 177 A CA -0.710 51.342 52.037 0.025 0.000 0.704 177 A CB 1.736 20.696 19.000 -0.067 0.000 1.300 177 A HN 0.392 nan 8.150 nan 0.000 0.406 178 V N 2.678 122.542 119.914 -0.082 0.000 2.435 178 V HA 0.344 4.464 4.120 0.000 0.000 0.290 178 V C -0.465 175.459 176.094 -0.282 0.000 1.030 178 V CA -0.463 61.744 62.300 -0.155 0.000 0.881 178 V CB 1.290 32.956 31.823 -0.261 0.000 0.983 178 V HN 0.847 nan 8.190 nan 0.000 0.445 179 H N 5.098 124.059 119.070 -0.181 0.000 2.597 179 H HA 0.218 4.774 4.556 0.000 0.000 0.303 179 H C -0.143 175.077 175.328 -0.179 0.000 1.057 179 H CA -0.064 55.921 56.048 -0.105 0.000 1.261 179 H CB 1.075 30.813 29.762 -0.040 0.000 1.397 179 H HN 0.681 nan 8.280 nan 0.000 0.461 180 Y N 1.033 121.363 120.300 0.050 0.000 2.574 180 Y HA -0.177 4.373 4.550 0.000 0.000 0.294 180 Y C 2.584 178.490 175.900 0.009 0.000 1.142 180 Y CA 0.590 58.705 58.100 0.026 0.000 1.314 180 Y CB 0.014 38.479 38.460 0.008 0.000 0.991 180 Y HN 0.652 nan 8.280 nan 0.000 0.555 181 C N -3.305 116.062 119.300 0.111 0.000 2.500 181 C HA 0.120 4.580 4.460 0.000 0.000 0.273 181 C C 1.927 176.853 174.990 -0.106 0.000 1.428 181 C CA -0.056 58.916 59.018 -0.077 0.000 1.766 181 C CB -1.358 26.297 27.740 -0.140 0.000 1.817 181 C HN 0.264 nan 8.230 nan 0.000 0.543 182 V N 0.616 120.519 119.914 -0.018 0.000 3.048 182 V HA 0.058 4.178 4.120 0.000 0.000 0.241 182 V C 2.704 178.779 176.094 -0.031 0.000 1.129 182 V CA 1.509 63.789 62.300 -0.033 0.000 1.128 182 V CB -0.437 31.375 31.823 -0.017 0.000 0.849 182 V HN 0.528 nan 8.190 nan 0.000 0.475 183 K N 0.951 121.326 120.400 -0.043 0.000 2.128 183 K HA 0.115 4.435 4.320 0.000 0.000 0.202 183 K C 1.895 178.525 176.600 0.049 0.000 1.050 183 K CA 1.158 57.421 56.287 -0.040 0.000 0.966 183 K CB -0.046 32.343 32.500 -0.184 0.000 0.759 183 K HN 0.364 nan 8.250 nan 0.000 0.454 184 A N 1.478 124.374 122.820 0.127 0.000 2.251 184 A HA 0.053 4.373 4.320 0.000 0.000 0.209 184 A C 0.662 178.286 177.584 0.066 0.000 1.187 184 A CA 0.012 52.134 52.037 0.142 0.000 0.823 184 A CB -0.043 19.087 19.000 0.217 0.000 0.846 184 A HN 0.346 nan 8.150 nan 0.000 0.486 185 R N -3.166 117.350 120.500 0.026 0.000 2.774 185 R HA 0.434 4.774 4.340 0.000 0.000 0.279 185 R C 0.424 176.708 176.300 -0.026 0.000 1.022 185 R CA 0.420 56.521 56.100 0.002 0.000 0.855 185 R CB -0.350 29.950 30.300 0.001 0.000 1.279 185 R HN 1.265 nan 8.270 nan 0.000 0.485 186 G N 1.919 110.712 108.800 -0.012 0.000 2.652 186 G HA2 -0.359 3.601 3.960 0.000 0.000 0.278 186 G HA3 -0.359 3.601 3.960 0.000 0.000 0.278 186 G C 0.630 175.528 174.900 -0.003 0.000 1.263 186 G CA 0.516 45.609 45.100 -0.010 0.000 0.966 186 G HN 0.739 nan 8.290 nan 0.000 0.544 187 I N 2.541 123.105 120.570 -0.010 0.000 2.761 187 I HA 0.244 4.414 4.170 0.000 0.000 0.261 187 I C 1.508 177.622 176.117 -0.004 0.000 1.198 187 I CA 1.451 62.747 61.300 -0.005 0.000 1.482 187 I CB -0.492 37.502 38.000 -0.009 0.000 1.100 187 I HN 0.554 nan 8.210 nan 0.000 0.445 188 R N 1.725 122.222 120.500 -0.006 0.000 3.205 188 R HA -0.202 4.138 4.340 0.000 0.000 0.249 188 R C -0.395 175.904 176.300 -0.002 0.000 0.937 188 R CA 0.727 56.828 56.100 0.002 0.000 0.641 188 R CB -2.293 28.014 30.300 0.011 0.000 1.114 188 R HN 0.463 nan 8.270 nan 0.000 0.451 189 D N 0.070 120.462 120.400 -0.012 0.000 2.347 189 D HA 0.307 4.947 4.640 0.000 0.000 0.235 189 D C 0.683 176.968 176.300 -0.024 0.000 1.149 189 D CA 0.329 54.320 54.000 -0.015 0.000 0.850 189 D CB 1.109 41.897 40.800 -0.019 0.000 1.061 189 D HN 0.427 nan 8.370 nan 0.000 0.487 190 A N 2.794 125.606 122.820 -0.014 0.000 2.275 190 A HA 0.019 4.339 4.320 0.000 0.000 0.212 190 A C 1.575 179.149 177.584 -0.017 0.000 1.201 190 A CA 0.625 52.652 52.037 -0.016 0.000 0.843 190 A CB 0.052 19.055 19.000 0.006 0.000 0.873 190 A HN 0.596 nan 8.150 nan 0.000 0.492 191 T N -3.040 111.505 114.554 -0.014 0.000 2.959 191 T HA 0.173 4.523 4.350 0.000 0.000 0.254 191 T C 1.069 175.766 174.700 -0.006 0.000 1.003 191 T CA 0.711 62.808 62.100 -0.005 0.000 0.950 191 T CB -0.541 68.326 68.868 -0.001 0.000 1.090 191 T HN 0.470 nan 8.240 nan 0.000 0.503 192 S N 1.152 116.844 115.700 -0.014 0.000 2.645 192 S HA 0.793 5.263 4.470 0.000 0.000 0.266 192 S C -0.086 174.513 174.600 -0.002 0.000 1.258 192 S CA -0.245 57.949 58.200 -0.010 0.000 0.990 192 S CB 1.157 64.349 63.200 -0.013 0.000 0.967 192 S HN 1.100 nan 8.310 nan 0.000 0.556 193 A N 0.766 123.592 122.820 0.011 0.000 2.606 193 A HA 0.708 5.028 4.320 0.000 0.000 0.293 193 A C -0.526 177.081 177.584 0.039 0.000 1.082 193 A CA -0.876 51.182 52.037 0.036 0.000 0.685 193 A CB 1.272 20.298 19.000 0.045 0.000 1.284 193 A HN 0.828 nan 8.150 nan 0.000 0.408 194 T N 1.636 116.239 114.554 0.080 0.000 2.855 194 T HA 0.707 5.057 4.350 0.000 0.000 0.281 194 T C -0.537 174.199 174.700 0.060 0.000 1.007 194 T CA -0.223 61.920 62.100 0.072 0.000 1.009 194 T CB 1.495 70.430 68.868 0.112 0.000 0.983 194 T HN 0.646 nan 8.240 nan 0.000 0.455 195 T N 2.689 117.263 114.554 0.034 0.000 2.840 195 T HA 0.652 5.002 4.350 0.000 0.000 0.287 195 T C -0.058 174.663 174.700 0.035 0.000 0.991 195 T CA -0.889 61.227 62.100 0.026 0.000 0.964 195 T CB 1.258 70.125 68.868 -0.003 0.000 0.954 195 T HN 0.756 nan 8.240 nan 0.000 0.438 196 T N -0.435 114.147 114.554 0.047 0.000 2.887 196 T HA 0.829 5.179 4.350 0.000 0.000 0.288 196 T C -0.316 174.418 174.700 0.057 0.000 1.021 196 T CA -0.891 61.237 62.100 0.048 0.000 1.000 196 T CB 1.967 70.865 68.868 0.051 0.000 1.034 196 T HN 0.640 nan 8.240 nan 0.000 0.467 197 T N -0.440 114.150 114.554 0.060 0.000 2.933 197 T HA 0.668 5.018 4.350 0.000 0.000 0.305 197 T C -1.159 173.573 174.700 0.052 0.000 1.092 197 T CA -0.636 61.514 62.100 0.083 0.000 1.008 197 T CB 1.730 70.679 68.868 0.135 0.000 1.102 197 T HN 0.635 nan 8.240 nan 0.000 0.469 198 S N 3.222 118.938 115.700 0.026 0.000 2.707 198 S HA 0.558 5.028 4.470 0.000 0.000 0.312 198 S C -0.692 173.870 174.600 -0.064 0.000 1.116 198 S CA -0.725 57.467 58.200 -0.012 0.000 1.078 198 S CB 0.504 63.687 63.200 -0.028 0.000 0.997 198 S HN 0.691 nan 8.310 nan 0.000 0.477 199 L N 2.910 124.114 121.223 -0.031 0.000 2.296 199 L HA 0.789 5.129 4.340 0.000 0.000 0.286 199 L C 0.689 177.570 176.870 0.019 0.000 1.023 199 L CA -0.560 54.257 54.840 -0.040 0.000 0.812 199 L CB 1.484 43.573 42.059 0.049 0.000 1.223 199 L HN 0.711 nan 8.230 nan 0.000 0.421 200 G N 0.711 109.541 108.800 0.051 0.000 2.537 200 G HA2 0.629 4.589 3.960 0.000 0.000 0.308 200 G HA3 0.629 4.589 3.960 0.000 0.000 0.308 200 G C 0.167 175.157 174.900 0.150 0.000 1.237 200 G CA -0.060 45.089 45.100 0.082 0.000 0.968 200 G HN 0.891 nan 8.290 nan 0.000 0.481 201 G N -0.363 108.484 108.800 0.077 0.000 2.614 201 G HA2 -0.306 3.654 3.960 0.000 0.000 0.303 201 G HA3 -0.306 3.654 3.960 0.000 0.000 0.303 201 G C 1.380 176.275 174.900 -0.008 0.000 1.270 201 G CA 0.618 45.741 45.100 0.038 0.000 0.988 201 G HN 1.091 nan 8.290 nan 0.000 0.551 202 L N -0.457 120.700 121.223 -0.110 0.000 2.079 202 L HA -0.035 4.305 4.340 0.000 0.000 0.210 202 L C 2.883 179.627 176.870 -0.210 0.000 1.081 202 L CA 1.767 56.483 54.840 -0.206 0.000 0.752 202 L CB -0.490 41.369 42.059 -0.334 0.000 0.896 202 L HN 0.433 nan 8.230 nan 0.000 0.433 203 F N 0.048 119.964 119.950 -0.058 0.000 2.449 203 F HA -0.226 4.301 4.527 0.000 0.000 0.299 203 F C 2.431 178.203 175.800 -0.046 0.000 1.092 203 F CA 1.353 59.311 58.000 -0.070 0.000 1.446 203 F CB -0.388 38.509 39.000 -0.172 0.000 1.084 203 F HN 0.055 nan 8.300 nan 0.000 0.567 204 K N -0.409 120.048 120.400 0.095 0.000 2.309 204 K HA -0.022 4.298 4.320 0.000 0.000 0.210 204 K C 2.391 178.994 176.600 0.005 0.000 1.114 204 K CA 0.834 57.153 56.287 0.054 0.000 0.912 204 K CB -0.072 32.456 32.500 0.048 0.000 1.198 204 K HN 0.141 nan 8.250 nan 0.000 0.471 205 S N 0.401 116.093 115.700 -0.013 0.000 2.348 205 S HA -0.087 4.383 4.470 0.000 0.000 0.221 205 S C 1.275 175.845 174.600 -0.049 0.000 1.033 205 S CA 0.938 59.120 58.200 -0.030 0.000 1.010 205 S CB -0.543 62.638 63.200 -0.032 0.000 0.891 205 S HN 0.167 nan 8.310 nan 0.000 0.442 206 S N 1.576 117.233 115.700 -0.071 0.000 2.429 206 S HA 0.170 4.640 4.470 0.000 0.000 0.292 206 S C 0.951 175.497 174.600 -0.091 0.000 1.183 206 S CA -0.407 57.742 58.200 -0.085 0.000 1.088 206 S CB 0.766 63.896 63.200 -0.117 0.000 1.018 206 S HN 0.515 nan 8.310 nan 0.000 0.511 207 Q N 5.095 124.838 119.800 -0.096 0.000 2.135 207 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 207 Q C 1.752 177.643 176.000 -0.181 0.000 0.981 207 Q CA 2.476 58.185 55.803 -0.156 0.000 0.856 207 Q CB -0.355 28.309 28.738 -0.123 0.000 0.902 207 Q HN 0.866 nan 8.270 nan 0.000 0.425 208 N N -1.417 117.228 118.700 -0.092 0.000 2.142 208 N HA -0.103 4.637 4.740 0.000 0.000 0.186 208 N C 1.375 176.879 175.510 -0.009 0.000 1.023 208 N CA 2.028 55.055 53.050 -0.038 0.000 0.852 208 N CB -0.503 37.970 38.487 -0.024 0.000 0.998 208 N HN 0.253 nan 8.380 nan 0.000 0.424 209 T N 0.264 114.790 114.554 -0.048 0.000 2.777 209 T HA -0.087 4.263 4.350 0.000 0.000 0.266 209 T C 1.813 176.579 174.700 0.110 0.000 1.040 209 T CA 0.853 62.923 62.100 -0.050 0.000 1.141 209 T CB -0.220 68.496 68.868 -0.253 0.000 0.868 209 T HN 0.268 nan 8.240 nan 0.000 0.444 210 R N 0.228 120.782 120.500 0.090 0.000 2.094 210 R HA -0.154 4.186 4.340 0.000 0.000 0.239 210 R C 2.220 178.713 176.300 0.323 0.000 1.137 210 R CA 1.884 58.111 56.100 0.211 0.000 0.943 210 R CB -0.345 29.967 30.300 0.020 0.000 0.850 210 R HN 0.620 nan 8.270 nan 0.000 0.433 211 H N -0.765 118.398 119.070 0.155 0.000 2.428 211 H HA -0.034 4.522 4.556 0.000 0.000 0.296 211 H C 1.944 177.342 175.328 0.116 0.000 1.062 211 H CA 0.883 56.998 56.048 0.113 0.000 1.350 211 H CB 0.232 30.033 29.762 0.065 0.000 1.403 211 H HN 0.413 nan 8.280 nan 0.000 0.533 212 E N 0.279 120.637 120.200 0.264 0.000 2.118 212 E HA -0.187 4.163 4.350 0.000 0.000 0.195 212 E C 1.595 178.338 176.600 0.238 0.000 0.992 212 E CA 1.004 57.526 56.400 0.204 0.000 0.804 212 E CB -0.005 29.802 29.700 0.178 0.000 0.741 212 E HN 0.372 nan 8.360 nan 0.000 0.458 213 F N 1.059 121.129 119.950 0.200 0.000 2.074 213 F HA -0.049 4.478 4.527 0.000 0.000 0.290 213 F C 1.952 177.813 175.800 0.102 0.000 1.118 213 F CA 0.986 59.089 58.000 0.171 0.000 1.199 213 F CB -0.382 38.755 39.000 0.227 0.000 1.012 213 F HN -0.133 nan 8.300 nan 0.000 0.472 214 L N 0.587 121.830 121.223 0.032 0.000 2.081 214 L HA -0.269 4.071 4.340 0.000 0.000 0.212 214 L C 2.745 179.521 176.870 -0.157 0.000 1.080 214 L CA 1.820 56.595 54.840 -0.107 0.000 0.754 214 L CB -0.791 41.355 42.059 0.144 0.000 0.893 214 L HN 0.226 nan 8.230 nan 0.000 0.433 215 R N 0.937 121.394 120.500 -0.073 0.000 2.092 215 R HA -0.090 4.250 4.340 0.000 0.000 0.231 215 R C 1.353 177.585 176.300 -0.113 0.000 1.119 215 R CA 1.149 57.200 56.100 -0.083 0.000 0.970 215 R CB -0.098 30.184 30.300 -0.030 0.000 0.864 215 R HN 0.288 nan 8.270 nan 0.000 0.440 216 A N 1.807 124.544 122.820 -0.138 0.000 3.074 216 A HA 0.367 4.687 4.320 0.000 0.000 0.251 216 A C -0.761 176.713 177.584 -0.183 0.000 1.695 216 A CA -0.194 51.769 52.037 -0.123 0.000 1.343 216 A CB -0.089 18.866 19.000 -0.074 0.000 1.078 216 A HN 0.097 nan 8.150 nan 0.000 0.644 217 V N 0.304 120.106 119.914 -0.188 0.000 3.049 217 V HA 0.809 4.929 4.120 0.000 0.000 0.309 217 V C -0.239 175.730 176.094 -0.208 0.000 1.148 217 V CA -1.015 61.169 62.300 -0.192 0.000 0.990 217 V CB 2.013 33.692 31.823 -0.241 0.000 1.039 217 V HN 0.584 nan 8.190 nan 0.000 0.430 218 R N 3.049 123.419 120.500 -0.218 0.000 1.704 218 R HA -0.020 4.320 4.340 0.000 0.000 0.390 218 R C -1.763 174.240 176.300 -0.496 0.000 1.039 218 R CA 0.042 55.960 56.100 -0.303 0.000 0.516 218 R CB -1.448 28.674 30.300 -0.298 0.000 2.079 218 R HN 1.031 nan 8.270 nan 0.000 0.475 219 H N 2.095 121.112 119.070 -0.087 0.000 3.121 219 H HA 0.505 5.061 4.556 0.000 0.000 0.337 219 H C 0.127 175.495 175.328 0.068 0.000 1.198 219 H CA 0.402 56.439 56.048 -0.018 0.000 1.274 219 H CB 1.439 31.202 29.762 0.001 0.000 1.954 219 H HN 0.794 nan 8.280 nan 0.000 0.531 220 H N 0.275 119.422 119.070 0.129 0.000 3.093 220 H HA 0.045 4.601 4.556 0.000 0.000 0.237 220 H C -0.946 174.410 175.328 0.047 0.000 1.566 220 H CA -0.470 55.616 56.048 0.064 0.000 1.248 220 H CB -0.146 29.639 29.762 0.038 0.000 1.831 220 H HN 0.443 nan 8.280 nan 0.000 0.763 221 N N 0.000 118.489 118.700 -0.351 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 52.889 53.050 -0.268 0.000 0.885 221 N CB 0.000 38.184 38.487 -0.504 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667