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 2jjr_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAT SSSYGVFISN LRKALPNERK LYDIPLLRSS LPGSQRYALI DATA SEQUENCE HLTNYADETI SVAIDVTNVY IMGYRAGDTS YFFNEASATE AAKYVFKDAM DATA SEQUENCE RKVTLPYSGN YERLQTAAGK IRENIPLGLP ALDSAITTLF YYNANSAASA DATA SEQUENCE LMVLIQSTSE AARYKFIEQQ IGKRVDKTFL PSLAIISLEN SWSALSKQIQ DATA SEQUENCE IASTNNGQFE SPVVLINAQN QRVTITNVDA GKVTSDIALL LNRNNMA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.257 176.300 -0.072 0.000 2.045 1 D CA 0.000 53.923 54.000 -0.129 0.000 0.868 1 D CB 0.000 40.566 40.800 -0.390 0.000 0.688 2 V N 1.632 121.546 119.914 0.000 0.000 2.681 2 V HA 0.184 4.304 4.120 -0.001 0.000 0.306 2 V C 0.537 176.729 176.094 0.163 0.000 1.077 2 V CA 0.846 63.208 62.300 0.102 0.000 1.224 2 V CB 0.339 32.228 31.823 0.111 0.000 0.879 2 V HN 0.543 nan 8.190 nan 0.000 0.494 3 S N 4.511 120.341 115.700 0.217 0.000 2.541 3 S HA 0.737 5.207 4.470 -0.001 0.000 0.280 3 S C -1.014 173.638 174.600 0.088 0.000 1.112 3 S CA -0.446 57.845 58.200 0.151 0.000 0.925 3 S CB 1.790 65.046 63.200 0.093 0.000 1.067 3 S HN 0.552 nan 8.310 nan 0.000 0.479 4 F N 2.591 122.303 119.950 -0.396 0.000 2.540 4 F HA 0.613 5.139 4.527 -0.001 0.000 0.317 4 F C -0.491 175.102 175.800 -0.346 0.000 1.104 4 F CA -0.820 56.809 58.000 -0.618 0.000 0.913 4 F CB 1.254 39.353 39.000 -1.501 0.000 1.170 4 F HN 0.472 nan 8.300 nan 0.000 0.450 5 R N 6.199 126.140 120.500 -0.932 0.000 2.494 5 R HA 0.375 4.715 4.340 -0.001 0.000 0.305 5 R C 0.160 175.754 176.300 -1.177 0.000 0.959 5 R CA -0.911 54.707 56.100 -0.804 0.000 0.864 5 R CB 1.955 31.987 30.300 -0.447 0.000 1.159 5 R HN 0.601 nan 8.270 nan 0.000 0.446 6 L N 1.046 121.684 121.223 -0.974 0.000 2.156 6 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 6 L C 1.114 177.401 176.870 -0.972 0.000 1.095 6 L CA 1.454 55.653 54.840 -1.069 0.000 0.770 6 L CB -0.599 40.681 42.059 -1.299 0.000 0.914 6 L HN 0.562 nan 8.230 nan 0.000 0.439 7 S N -0.033 115.265 115.700 -0.670 0.000 2.498 7 S HA 0.299 4.769 4.470 -0.001 0.000 0.281 7 S C 1.353 175.882 174.600 -0.118 0.000 1.265 7 S CA 0.434 58.508 58.200 -0.210 0.000 1.071 7 S CB 0.165 63.303 63.200 -0.103 0.000 0.894 7 S HN 0.691 nan 8.310 nan 0.000 0.491 8 G N 3.149 111.970 108.800 0.035 0.000 2.175 8 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.265 8 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.265 8 G C 0.373 175.278 174.900 0.009 0.000 0.979 8 G CA 0.223 45.336 45.100 0.023 0.000 0.663 8 G HN 1.539 nan 8.290 nan 0.000 0.533 9 A N 0.088 122.890 122.820 -0.029 0.000 2.498 9 A HA 0.657 4.976 4.320 -0.001 0.000 0.239 9 A C 0.933 178.594 177.584 0.128 0.000 1.068 9 A CA 1.520 53.571 52.037 0.023 0.000 0.766 9 A CB 0.259 19.243 19.000 -0.027 0.000 1.003 9 A HN 1.877 nan 8.150 nan 0.000 0.497 10 T N -1.158 113.501 114.554 0.175 0.000 2.887 10 T HA 0.505 4.855 4.350 -0.001 0.000 0.292 10 T C 1.105 175.927 174.700 0.203 0.000 1.087 10 T CA 0.036 62.228 62.100 0.154 0.000 1.009 10 T CB 1.147 70.083 68.868 0.112 0.000 1.203 10 T HN 0.437 nan 8.240 nan 0.000 0.518 11 S N 0.926 116.716 115.700 0.150 0.000 2.372 11 S HA -0.162 4.308 4.470 -0.001 0.000 0.227 11 S C 2.249 176.955 174.600 0.177 0.000 1.044 11 S CA 2.020 60.313 58.200 0.156 0.000 1.050 11 S CB -0.803 62.451 63.200 0.091 0.000 0.901 11 S HN 0.758 nan 8.310 nan 0.000 0.447 12 S N 1.546 117.328 115.700 0.137 0.000 2.355 12 S HA -0.106 4.364 4.470 -0.001 0.000 0.222 12 S C 2.369 177.059 174.600 0.149 0.000 1.031 12 S CA 1.301 59.571 58.200 0.116 0.000 0.993 12 S CB -0.488 62.763 63.200 0.085 0.000 0.859 12 S HN 0.781 nan 8.310 nan 0.000 0.453 13 S N 0.776 116.597 115.700 0.201 0.000 2.402 13 S HA -0.131 4.338 4.470 -0.001 0.000 0.229 13 S C 1.773 176.613 174.600 0.400 0.000 1.021 13 S CA 0.864 59.224 58.200 0.267 0.000 0.974 13 S CB -0.751 62.598 63.200 0.249 0.000 0.800 13 S HN 0.558 nan 8.310 nan 0.000 0.484 14 Y N 2.816 123.280 120.300 0.274 0.000 2.200 14 Y HA 0.119 4.669 4.550 -0.000 0.000 0.290 14 Y C 2.459 178.372 175.900 0.022 0.000 1.137 14 Y CA 1.008 59.121 58.100 0.023 0.000 1.163 14 Y CB -1.041 37.407 38.460 -0.019 0.000 0.988 14 Y HN 0.292 nan 8.280 nan 0.000 0.518 15 G N -0.353 108.448 108.800 0.002 0.000 2.446 15 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 15 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 15 G C 1.748 176.587 174.900 -0.101 0.000 1.168 15 G CA 1.517 46.566 45.100 -0.085 0.000 0.771 15 G HN 0.359 nan 8.290 nan 0.000 0.551 16 V N 0.611 120.527 119.914 0.003 0.000 2.343 16 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 16 V C 2.347 178.451 176.094 0.016 0.000 1.051 16 V CA 1.934 64.249 62.300 0.025 0.000 1.036 16 V CB -0.661 31.213 31.823 0.086 0.000 0.654 16 V HN 0.408 nan 8.190 nan 0.000 0.451 17 F N 0.773 120.645 119.950 -0.131 0.000 2.069 17 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 17 F C 2.167 177.804 175.800 -0.273 0.000 1.113 17 F CA 1.728 59.623 58.000 -0.176 0.000 1.214 17 F CB -0.412 38.428 39.000 -0.266 0.000 0.978 17 F HN 0.041 nan 8.300 nan 0.000 0.474 18 I N -0.102 119.995 120.570 -0.789 0.000 2.286 18 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 18 I C 2.768 178.616 176.117 -0.450 0.000 1.115 18 I CA 1.601 62.420 61.300 -0.800 0.000 1.392 18 I CB -1.839 35.747 38.000 -0.689 0.000 1.065 18 I HN 0.306 nan 8.210 nan 0.000 0.418 19 S N 1.113 116.637 115.700 -0.293 0.000 2.359 19 S HA -0.208 4.262 4.470 -0.001 0.000 0.224 19 S C 1.771 176.279 174.600 -0.154 0.000 1.035 19 S CA 1.947 60.041 58.200 -0.176 0.000 1.018 19 S CB -0.399 62.737 63.200 -0.106 0.000 0.876 19 S HN 0.535 nan 8.310 nan 0.000 0.448 20 N N 0.600 119.215 118.700 -0.142 0.000 2.223 20 N HA -0.100 4.639 4.740 -0.001 0.000 0.185 20 N C 1.663 177.088 175.510 -0.141 0.000 1.016 20 N CA 1.146 54.137 53.050 -0.099 0.000 0.863 20 N CB -0.235 38.239 38.487 -0.022 0.000 0.983 20 N HN 0.269 nan 8.380 nan 0.000 0.429 21 L N 1.900 122.962 121.223 -0.268 0.000 2.017 21 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 21 L C 2.012 178.767 176.870 -0.191 0.000 1.073 21 L CA 1.532 56.209 54.840 -0.272 0.000 0.745 21 L CB -0.516 41.247 42.059 -0.493 0.000 0.894 21 L HN 0.005 nan 8.230 nan 0.000 0.432 22 R N -0.226 120.155 120.500 -0.199 0.000 2.083 22 R HA -0.187 4.152 4.340 -0.001 0.000 0.237 22 R C 2.286 178.529 176.300 -0.094 0.000 1.137 22 R CA 1.966 57.982 56.100 -0.140 0.000 0.951 22 R CB -0.407 29.813 30.300 -0.133 0.000 0.851 22 R HN 0.358 nan 8.270 nan 0.000 0.434 23 K N 0.121 120.470 120.400 -0.086 0.000 2.209 23 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 23 K C 1.904 178.474 176.600 -0.049 0.000 1.048 23 K CA 1.155 57.407 56.287 -0.058 0.000 0.940 23 K CB -0.020 32.451 32.500 -0.049 0.000 0.729 23 K HN 0.189 nan 8.250 nan 0.000 0.451 24 A N 0.916 123.701 122.820 -0.057 0.000 2.168 24 A HA 0.023 4.343 4.320 -0.001 0.000 0.215 24 A C 0.707 178.266 177.584 -0.042 0.000 1.152 24 A CA 0.432 52.443 52.037 -0.043 0.000 0.716 24 A CB -0.260 18.715 19.000 -0.040 0.000 0.794 24 A HN 0.115 nan 8.150 nan 0.000 0.465 25 L N 1.340 122.534 121.223 -0.050 0.000 2.265 25 L HA 0.334 4.673 4.340 -0.001 0.000 0.288 25 L C -2.444 174.403 176.870 -0.038 0.000 1.058 25 L CA -2.143 52.671 54.840 -0.044 0.000 0.809 25 L CB 0.806 42.837 42.059 -0.046 0.000 1.179 25 L HN -0.005 nan 8.230 nan 0.000 0.429 26 P HA 0.127 nan 4.420 nan 0.000 0.271 26 P C -1.241 176.040 177.300 -0.031 0.000 1.216 26 P CA -0.248 62.831 63.100 -0.036 0.000 0.776 26 P CB 0.487 32.162 31.700 -0.043 0.000 0.881 27 N N 0.654 119.337 118.700 -0.029 0.000 2.367 27 N HA 0.145 4.885 4.740 -0.001 0.000 0.278 27 N C -0.320 175.174 175.510 -0.026 0.000 1.117 27 N CA -0.595 52.439 53.050 -0.026 0.000 0.867 27 N CB 1.781 40.255 38.487 -0.021 0.000 1.649 27 N HN 0.223 nan 8.380 nan 0.000 0.479 28 E N 0.095 120.278 120.200 -0.028 0.000 2.307 28 E HA 0.189 4.539 4.350 -0.001 0.000 0.195 28 E C -0.124 176.459 176.600 -0.028 0.000 0.975 28 E CA 0.455 56.839 56.400 -0.027 0.000 0.878 28 E CB 0.602 30.285 29.700 -0.028 0.000 0.845 28 E HN 0.402 nan 8.360 nan 0.000 0.488 29 R N 0.463 120.946 120.500 -0.030 0.000 2.803 29 R HA 0.466 4.806 4.340 -0.001 0.000 0.276 29 R C -0.644 175.638 176.300 -0.029 0.000 0.978 29 R CA -0.660 55.420 56.100 -0.033 0.000 0.939 29 R CB 1.938 32.215 30.300 -0.039 0.000 1.179 29 R HN -0.174 nan 8.270 nan 0.000 0.472 30 K N 2.050 122.430 120.400 -0.032 0.000 2.259 30 K HA 0.505 4.825 4.320 -0.001 0.000 0.252 30 K C -0.865 175.708 176.600 -0.046 0.000 0.936 30 K CA -0.610 55.663 56.287 -0.024 0.000 0.810 30 K CB 1.788 34.278 32.500 -0.016 0.000 1.143 30 K HN 0.283 nan 8.250 nan 0.000 0.427 31 L N 3.816 125.023 121.223 -0.026 0.000 2.349 31 L HA 0.347 4.687 4.340 -0.001 0.000 0.278 31 L C -0.786 176.117 176.870 0.055 0.000 0.996 31 L CA -0.850 53.944 54.840 -0.076 0.000 0.825 31 L CB 0.820 42.865 42.059 -0.023 0.000 1.243 31 L HN 0.696 nan 8.230 nan 0.000 0.412 32 Y N 2.154 122.458 120.300 0.007 0.000 3.389 32 Y HA -0.292 4.258 4.550 -0.000 0.000 0.213 32 Y C 0.653 176.560 175.900 0.012 0.000 1.272 32 Y CA 0.805 58.914 58.100 0.015 0.000 1.444 32 Y CB -2.092 36.384 38.460 0.027 0.000 1.445 32 Y HN 0.820 nan 8.280 nan 0.000 0.583 33 D N -2.029 118.423 120.400 0.088 0.000 3.059 33 D HA -0.227 4.413 4.640 -0.001 0.000 0.220 33 D C -0.157 176.176 176.300 0.055 0.000 1.169 33 D CA 1.552 55.586 54.000 0.056 0.000 0.902 33 D CB -1.347 39.487 40.800 0.057 0.000 1.116 33 D HN 0.585 nan 8.370 nan 0.000 0.417 34 I N 0.201 120.813 120.570 0.070 0.000 2.362 34 I HA 0.271 4.441 4.170 -0.001 0.000 0.289 34 I C -2.208 173.927 176.117 0.030 0.000 0.994 34 I CA -2.126 59.207 61.300 0.054 0.000 1.158 34 I CB 1.630 39.678 38.000 0.079 0.000 1.315 34 I HN -0.388 nan 8.210 nan 0.000 0.451 35 P HA -0.053 nan 4.420 nan 0.000 0.261 35 P C -0.704 176.600 177.300 0.007 0.000 1.183 35 P CA -0.084 63.018 63.100 0.003 0.000 0.761 35 P CB 0.372 32.069 31.700 -0.005 0.000 0.785 36 L N 5.761 126.980 121.223 -0.007 0.000 2.257 36 L HA 0.272 4.612 4.340 -0.001 0.000 0.290 36 L C -0.543 176.316 176.870 -0.018 0.000 1.044 36 L CA -0.211 54.618 54.840 -0.018 0.000 0.810 36 L CB -0.101 41.939 42.059 -0.031 0.000 1.193 36 L HN 0.222 nan 8.230 nan 0.000 0.425 37 L N 4.713 125.930 121.223 -0.010 0.000 2.472 37 L HA 0.363 4.703 4.340 -0.001 0.000 0.260 37 L C 0.806 177.662 176.870 -0.024 0.000 1.209 37 L CA -0.733 54.104 54.840 -0.004 0.000 0.817 37 L CB 0.145 42.224 42.059 0.032 0.000 1.106 37 L HN 0.556 nan 8.230 nan 0.000 0.479 38 R N 0.466 120.950 120.500 -0.026 0.000 2.594 38 R HA 0.035 4.375 4.340 -0.001 0.000 0.272 38 R C 1.074 177.353 176.300 -0.035 0.000 1.074 38 R CA 0.080 56.158 56.100 -0.035 0.000 1.105 38 R CB 0.901 31.175 30.300 -0.043 0.000 1.008 38 R HN 0.740 nan 8.270 nan 0.000 0.472 39 S N 0.443 116.121 115.700 -0.037 0.000 2.406 39 S HA -0.048 4.422 4.470 -0.001 0.000 0.224 39 S C 0.550 175.131 174.600 -0.032 0.000 1.030 39 S CA 0.939 59.119 58.200 -0.034 0.000 0.958 39 S CB 0.224 63.403 63.200 -0.035 0.000 0.811 39 S HN 0.730 nan 8.310 nan 0.000 0.489 40 S N -0.832 114.843 115.700 -0.041 0.000 2.588 40 S HA 0.734 5.204 4.470 -0.001 0.000 0.269 40 S C -1.378 173.179 174.600 -0.071 0.000 1.157 40 S CA -1.012 57.157 58.200 -0.052 0.000 0.824 40 S CB 1.265 64.441 63.200 -0.040 0.000 1.126 40 S HN 0.302 nan 8.310 nan 0.000 0.464 41 L N 1.004 122.166 121.223 -0.103 0.000 2.415 41 L HA 0.661 5.001 4.340 -0.001 0.000 0.256 41 L C -2.485 174.298 176.870 -0.145 0.000 1.010 41 L CA -2.249 52.517 54.840 -0.123 0.000 0.826 41 L CB 2.614 44.577 42.059 -0.159 0.000 1.405 41 L HN 0.590 nan 8.230 nan 0.000 0.410 42 P HA 0.054 nan 4.420 nan 0.000 0.269 42 P C 0.628 177.781 177.300 -0.246 0.000 1.215 42 P CA -0.144 62.880 63.100 -0.126 0.000 0.780 42 P CB 0.796 32.452 31.700 -0.073 0.000 0.898 43 G N 1.754 110.379 108.800 -0.291 0.000 2.469 43 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.220 43 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.220 43 G C 1.562 175.969 174.900 -0.821 0.000 1.136 43 G CA 1.186 45.836 45.100 -0.750 0.000 0.759 43 G HN 0.643 nan 8.290 nan 0.000 0.562 44 S N -0.373 115.135 115.700 -0.320 0.000 2.474 44 S HA -0.048 4.422 4.470 -0.001 0.000 0.235 44 S C 1.883 176.416 174.600 -0.111 0.000 0.997 44 S CA 1.480 59.625 58.200 -0.091 0.000 0.949 44 S CB -0.104 63.114 63.200 0.031 0.000 0.766 44 S HN 0.613 nan 8.310 nan 0.000 0.517 45 Q N -0.586 119.099 119.800 -0.192 0.000 2.164 45 Q HA 0.345 4.685 4.340 -0.001 0.000 0.226 45 Q C 1.694 177.542 176.000 -0.254 0.000 0.813 45 Q CA -0.248 55.458 55.803 -0.161 0.000 0.978 45 Q CB 0.234 28.901 28.738 -0.119 0.000 1.149 45 Q HN 0.486 nan 8.270 nan 0.000 0.489 46 R N 0.086 120.296 120.500 -0.483 0.000 2.276 46 R HA 0.035 4.374 4.340 -0.001 0.000 0.203 46 R C -0.538 175.303 176.300 -0.766 0.000 1.017 46 R CA 0.733 56.394 56.100 -0.732 0.000 1.010 46 R CB 0.471 30.087 30.300 -1.140 0.000 0.900 46 R HN 0.008 nan 8.270 nan 0.000 0.469 47 Y N -1.023 119.225 120.300 -0.086 0.000 2.425 47 Y HA 0.636 5.185 4.550 -0.001 0.000 0.344 47 Y C -0.179 175.701 175.900 -0.033 0.000 0.969 47 Y CA -1.357 56.715 58.100 -0.046 0.000 1.052 47 Y CB 1.984 40.411 38.460 -0.054 0.000 1.215 47 Y HN -0.090 nan 8.280 nan 0.000 0.451 48 A N 3.147 126.056 122.820 0.149 0.000 2.384 48 A HA 0.938 5.258 4.320 -0.001 0.000 0.312 48 A C -1.604 176.040 177.584 0.099 0.000 1.113 48 A CA -0.860 51.228 52.037 0.086 0.000 0.779 48 A CB 1.204 20.232 19.000 0.046 0.000 1.307 48 A HN 0.748 nan 8.150 nan 0.000 0.436 49 L N 2.088 123.359 121.223 0.079 0.000 2.356 49 L HA 0.479 4.818 4.340 -0.001 0.000 0.277 49 L C -1.152 175.775 176.870 0.095 0.000 0.996 49 L CA -0.638 54.279 54.840 0.128 0.000 0.822 49 L CB 1.608 43.755 42.059 0.147 0.000 1.256 49 L HN 0.455 nan 8.230 nan 0.000 0.413 50 I N 1.997 122.686 120.570 0.198 0.000 2.404 50 I HA 0.350 4.519 4.170 -0.001 0.000 0.293 50 I C 0.047 176.370 176.117 0.344 0.000 0.992 50 I CA -0.550 60.880 61.300 0.216 0.000 1.149 50 I CB 1.306 39.474 38.000 0.280 0.000 1.315 50 I HN 0.560 nan 8.210 nan 0.000 0.446 51 H N 5.849 125.023 119.070 0.174 0.000 2.467 51 H HA 0.647 5.203 4.556 -0.001 0.000 0.326 51 H C -0.998 174.362 175.328 0.053 0.000 1.094 51 H CA -0.880 55.235 56.048 0.111 0.000 1.253 51 H CB 2.023 31.831 29.762 0.077 0.000 1.439 51 H HN 0.291 nan 8.280 nan 0.000 0.479 52 L N 2.795 124.100 121.223 0.137 0.000 2.385 52 L HA 0.342 4.682 4.340 -0.001 0.000 0.273 52 L C -0.279 176.550 176.870 -0.067 0.000 0.990 52 L CA -0.357 54.492 54.840 0.016 0.000 0.821 52 L CB 2.232 44.323 42.059 0.054 0.000 1.279 52 L HN 0.618 nan 8.230 nan 0.000 0.412 53 T N 1.490 115.944 114.554 -0.166 0.000 2.812 53 T HA 0.429 4.779 4.350 -0.001 0.000 0.282 53 T C -0.190 174.327 174.700 -0.305 0.000 0.990 53 T CA -0.864 61.101 62.100 -0.226 0.000 0.960 53 T CB 1.289 70.026 68.868 -0.218 0.000 0.948 53 T HN 0.637 nan 8.240 nan 0.000 0.438 54 N N 1.349 119.883 118.700 -0.277 0.000 2.364 54 N HA 0.116 4.855 4.740 -0.001 0.000 0.264 54 N C 0.537 175.877 175.510 -0.284 0.000 1.263 54 N CA -0.561 52.323 53.050 -0.277 0.000 0.959 54 N CB 0.143 38.539 38.487 -0.151 0.000 1.204 54 N HN 0.484 nan 8.380 nan 0.000 0.550 55 Y N -1.595 118.629 120.300 -0.126 0.000 2.421 55 Y HA 0.099 4.649 4.550 -0.000 0.000 0.292 55 Y C 2.003 177.841 175.900 -0.103 0.000 1.136 55 Y CA 1.350 59.384 58.100 -0.109 0.000 1.255 55 Y CB -0.349 38.064 38.460 -0.079 0.000 0.991 55 Y HN 0.705 nan 8.280 nan 0.000 0.552 56 A N -0.645 122.183 122.820 0.013 0.000 2.337 56 A HA 0.116 4.435 4.320 -0.001 0.000 0.227 56 A C 0.333 177.847 177.584 -0.116 0.000 1.259 56 A CA 0.514 52.529 52.037 -0.036 0.000 0.870 56 A CB -0.357 18.627 19.000 -0.028 0.000 0.927 56 A HN 0.426 nan 8.150 nan 0.000 0.497 57 D N -0.568 119.742 120.400 -0.149 0.000 3.076 57 D HA -0.140 4.500 4.640 -0.001 0.000 0.218 57 D C -0.269 175.871 176.300 -0.267 0.000 1.156 57 D CA 1.403 55.298 54.000 -0.175 0.000 0.921 57 D CB -1.512 39.222 40.800 -0.110 0.000 1.113 57 D HN 0.775 nan 8.370 nan 0.000 0.418 58 E N 0.297 120.239 120.200 -0.430 0.000 2.200 58 E HA 0.442 4.791 4.350 -0.001 0.000 0.283 58 E C -0.149 176.120 176.600 -0.553 0.000 1.015 58 E CA 0.003 55.911 56.400 -0.820 0.000 0.819 58 E CB 1.195 29.998 29.700 -1.494 0.000 1.081 58 E HN -0.088 nan 8.360 nan 0.000 0.397 59 T N 3.662 118.017 114.554 -0.331 0.000 2.823 59 T HA 0.526 4.876 4.350 -0.001 0.000 0.279 59 T C -0.050 174.673 174.700 0.038 0.000 0.998 59 T CA -0.674 61.350 62.100 -0.128 0.000 0.994 59 T CB 0.492 69.283 68.868 -0.129 0.000 0.960 59 T HN 0.408 nan 8.240 nan 0.000 0.448 60 I N -0.505 120.082 120.570 0.028 0.000 2.646 60 I HA 0.817 4.987 4.170 -0.001 0.000 0.299 60 I C -0.332 175.831 176.117 0.076 0.000 1.036 60 I CA -0.799 60.555 61.300 0.090 0.000 1.074 60 I CB 2.231 40.292 38.000 0.102 0.000 1.258 60 I HN 0.486 nan 8.210 nan 0.000 0.430 61 S N 4.380 120.133 115.700 0.088 0.000 2.433 61 S HA 0.659 5.129 4.470 -0.001 0.000 0.310 61 S C -0.680 174.142 174.600 0.370 0.000 1.097 61 S CA -0.448 57.918 58.200 0.278 0.000 1.103 61 S CB 1.115 64.490 63.200 0.293 0.000 0.992 61 S HN 0.490 nan 8.310 nan 0.000 0.469 62 V N 4.383 124.554 119.914 0.428 0.000 2.417 62 V HA 0.716 4.836 4.120 -0.001 0.000 0.291 62 V C 0.318 176.650 176.094 0.397 0.000 1.024 62 V CA -0.862 61.678 62.300 0.400 0.000 0.861 62 V CB 1.259 33.246 31.823 0.274 0.000 0.985 62 V HN 1.010 nan 8.190 nan 0.000 0.436 63 A N 6.792 129.848 122.820 0.393 0.000 2.276 63 A HA 0.826 5.145 4.320 -0.001 0.000 0.300 63 A C -0.321 177.398 177.584 0.226 0.000 1.235 63 A CA -0.394 51.760 52.037 0.194 0.000 0.867 63 A CB 0.171 19.146 19.000 -0.043 0.000 1.137 63 A HN 0.987 nan 8.150 nan 0.000 0.527 64 I N -0.179 120.520 120.570 0.215 0.000 2.562 64 I HA 0.495 4.665 4.170 -0.001 0.000 0.301 64 I C -0.483 175.807 176.117 0.289 0.000 1.003 64 I CA -0.855 60.581 61.300 0.227 0.000 1.127 64 I CB 1.820 39.903 38.000 0.139 0.000 1.304 64 I HN 0.455 nan 8.210 nan 0.000 0.446 65 D N 4.891 125.473 120.400 0.303 0.000 2.339 65 D HA 0.057 4.697 4.640 -0.001 0.000 0.256 65 D C 1.135 177.477 176.300 0.070 0.000 1.214 65 D CA -0.177 53.949 54.000 0.210 0.000 0.877 65 D CB 1.882 42.832 40.800 0.250 0.000 1.111 65 D HN 0.600 nan 8.370 nan 0.000 0.478 66 V N 2.070 121.975 119.914 -0.016 0.000 3.380 66 V HA -0.073 4.046 4.120 -0.001 0.000 0.268 66 V C 1.834 177.912 176.094 -0.026 0.000 1.168 66 V CA 1.618 63.901 62.300 -0.029 0.000 1.156 66 V CB -0.964 30.828 31.823 -0.052 0.000 0.785 66 V HN 0.657 nan 8.190 nan 0.000 0.487 67 T N -0.800 113.740 114.554 -0.023 0.000 3.043 67 T HA 0.013 4.363 4.350 -0.001 0.000 0.263 67 T C 1.267 176.005 174.700 0.064 0.000 1.094 67 T CA 1.238 63.339 62.100 0.002 0.000 1.127 67 T CB -0.437 68.421 68.868 -0.017 0.000 0.905 67 T HN 0.708 nan 8.240 nan 0.000 0.490 68 N N -0.295 118.453 118.700 0.081 0.000 2.082 68 N HA 0.153 4.893 4.740 -0.001 0.000 0.228 68 N C 0.746 176.158 175.510 -0.164 0.000 1.341 68 N CA 0.222 53.341 53.050 0.114 0.000 0.873 68 N CB 0.419 39.036 38.487 0.217 0.000 1.137 68 N HN 0.270 nan 8.380 nan 0.000 0.505 69 V N 0.289 120.128 119.914 -0.125 0.000 3.292 69 V HA -0.310 3.810 4.120 -0.001 0.000 0.184 69 V C -1.003 174.960 176.094 -0.219 0.000 0.459 69 V CA 1.048 63.229 62.300 -0.199 0.000 1.088 69 V CB -2.099 29.559 31.823 -0.275 0.000 1.239 69 V HN 0.374 nan 8.190 nan 0.000 1.148 70 Y N 0.354 120.689 120.300 0.058 0.000 2.359 70 Y HA 0.522 5.072 4.550 -0.001 0.000 0.330 70 Y C 0.955 176.944 175.900 0.149 0.000 1.143 70 Y CA -0.336 57.810 58.100 0.077 0.000 1.318 70 Y CB 0.522 39.033 38.460 0.085 0.000 1.234 70 Y HN 0.293 nan 8.280 nan 0.000 0.522 71 I N 4.713 125.500 120.570 0.361 0.000 2.471 71 I HA -0.062 4.107 4.170 -0.001 0.000 0.286 71 I C 0.928 177.356 176.117 0.518 0.000 1.079 71 I CA 0.008 61.541 61.300 0.389 0.000 1.398 71 I CB 0.809 39.046 38.000 0.395 0.000 1.403 71 I HN 0.716 nan 8.210 nan 0.000 0.530 72 M N 4.313 124.173 119.600 0.433 0.000 2.357 72 M HA 0.256 4.735 4.480 -0.001 0.000 0.266 72 M C 0.890 177.421 176.300 0.385 0.000 1.095 72 M CA 0.468 56.047 55.300 0.466 0.000 1.156 72 M CB -0.440 32.372 32.600 0.353 0.000 1.365 72 M HN 0.778 nan 8.290 nan 0.000 0.447 73 G N -0.697 108.214 108.800 0.185 0.000 2.321 73 G HA2 0.421 4.380 3.960 -0.001 0.000 0.296 73 G HA3 0.421 4.380 3.960 -0.001 0.000 0.296 73 G C -2.260 172.704 174.900 0.107 0.000 1.287 73 G CA -0.633 44.392 45.100 -0.124 0.000 0.846 73 G HN 0.297 nan 8.290 nan 0.000 0.508 74 Y N -1.081 119.073 120.300 -0.244 0.000 2.597 74 Y HA 0.885 5.435 4.550 -0.001 0.000 0.340 74 Y C -0.752 174.728 175.900 -0.699 0.000 1.097 74 Y CA -1.509 56.438 58.100 -0.256 0.000 1.037 74 Y CB 1.722 40.103 38.460 -0.132 0.000 1.305 74 Y HN 0.702 nan 8.280 nan 0.000 0.463 75 R N 2.259 122.238 120.500 -0.867 0.000 2.494 75 R HA 0.889 5.228 4.340 -0.001 0.000 0.305 75 R C -1.745 174.416 176.300 -0.233 0.000 0.959 75 R CA -0.910 54.674 56.100 -0.860 0.000 0.864 75 R CB 1.612 31.175 30.300 -1.228 0.000 1.159 75 R HN 1.065 nan 8.270 nan 0.000 0.446 76 A N 3.165 125.891 122.820 -0.157 0.000 2.357 76 A HA 0.642 4.962 4.320 -0.001 0.000 0.295 76 A C 0.361 177.814 177.584 -0.219 0.000 1.121 76 A CA 0.063 52.054 52.037 -0.078 0.000 0.742 76 A CB 1.251 20.240 19.000 -0.018 0.000 1.181 76 A HN 1.064 nan 8.150 nan 0.000 0.454 77 G N 2.181 110.873 108.800 -0.180 0.000 2.561 77 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.289 77 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.289 77 G C 0.476 175.285 174.900 -0.152 0.000 1.169 77 G CA 1.025 46.026 45.100 -0.165 0.000 0.980 77 G HN 1.109 nan 8.290 nan 0.000 0.550 78 D N 1.120 121.428 120.400 -0.153 0.000 2.395 78 D HA 0.407 5.046 4.640 -0.001 0.000 0.226 78 D C 0.559 176.735 176.300 -0.206 0.000 1.146 78 D CA 0.853 54.767 54.000 -0.143 0.000 0.830 78 D CB -0.056 40.684 40.800 -0.100 0.000 0.958 78 D HN 0.423 nan 8.370 nan 0.000 0.501 79 T N -0.131 114.249 114.554 -0.291 0.000 2.807 79 T HA 0.469 4.819 4.350 -0.001 0.000 0.279 79 T C -0.254 174.037 174.700 -0.680 0.000 0.993 79 T CA -0.829 60.985 62.100 -0.477 0.000 0.970 79 T CB 1.594 70.133 68.868 -0.549 0.000 0.950 79 T HN 0.076 nan 8.240 nan 0.000 0.441 80 S N 2.280 117.545 115.700 -0.725 0.000 2.565 80 S HA 0.735 5.205 4.470 -0.001 0.000 0.290 80 S C -1.361 172.589 174.600 -1.083 0.000 1.150 80 S CA -0.790 56.935 58.200 -0.792 0.000 1.058 80 S CB 0.621 63.639 63.200 -0.304 0.000 1.032 80 S HN 0.607 nan 8.310 nan 0.000 0.510 81 Y N 0.649 120.379 120.300 -0.949 0.000 2.346 81 Y HA 0.619 5.168 4.550 -0.001 0.000 0.332 81 Y C -0.964 174.458 175.900 -0.797 0.000 0.985 81 Y CA -0.980 56.620 58.100 -0.833 0.000 1.112 81 Y CB 1.298 39.077 38.460 -1.134 0.000 1.170 81 Y HN 0.665 nan 8.280 nan 0.000 0.447 82 F N 2.357 122.204 119.950 -0.172 0.000 2.532 82 F HA 0.537 5.064 4.527 -0.000 0.000 0.321 82 F C -0.379 175.358 175.800 -0.106 0.000 1.089 82 F CA -1.249 56.688 58.000 -0.105 0.000 0.926 82 F CB 1.044 40.025 39.000 -0.031 0.000 1.168 82 F HN 0.260 nan 8.300 nan 0.000 0.459 83 F N 1.198 121.309 119.950 0.268 0.000 2.595 83 F HA 0.006 4.533 4.527 -0.001 0.000 0.359 83 F C 1.170 177.050 175.800 0.133 0.000 1.147 83 F CA -0.175 57.937 58.000 0.186 0.000 1.341 83 F CB 0.190 39.306 39.000 0.194 0.000 1.104 83 F HN 0.360 nan 8.300 nan 0.000 0.603 84 N N 3.378 122.256 118.700 0.297 0.000 2.971 84 N HA 0.061 4.801 4.740 -0.001 0.000 0.294 84 N C -0.959 174.641 175.510 0.149 0.000 1.210 84 N CA -0.003 53.145 53.050 0.162 0.000 1.157 84 N CB -0.596 37.950 38.487 0.098 0.000 1.450 84 N HN 0.687 nan 8.380 nan 0.000 0.527 85 E N -0.820 119.469 120.200 0.149 0.000 2.390 85 E HA 0.437 4.787 4.350 -0.001 0.000 0.280 85 E C -0.479 176.173 176.600 0.087 0.000 0.992 85 E CA -1.006 55.453 56.400 0.099 0.000 0.790 85 E CB 0.431 30.179 29.700 0.081 0.000 1.248 85 E HN 0.012 nan 8.360 nan 0.000 0.447 86 A N 1.627 124.482 122.820 0.057 0.000 1.969 86 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 86 A C 2.121 179.745 177.584 0.067 0.000 1.169 86 A CA 2.134 54.200 52.037 0.048 0.000 0.635 86 A CB -0.855 18.167 19.000 0.037 0.000 0.810 86 A HN 0.714 nan 8.150 nan 0.000 0.445 87 S N 0.096 115.851 115.700 0.091 0.000 2.383 87 S HA 0.065 4.535 4.470 -0.001 0.000 0.227 87 S C 2.013 176.709 174.600 0.161 0.000 1.026 87 S CA 1.191 59.473 58.200 0.137 0.000 0.981 87 S CB -0.531 62.757 63.200 0.146 0.000 0.818 87 S HN 0.819 nan 8.310 nan 0.000 0.472 88 A N 1.502 124.423 122.820 0.168 0.000 1.970 88 A HA 0.092 4.412 4.320 -0.001 0.000 0.216 88 A C 2.352 179.913 177.584 -0.039 0.000 1.170 88 A CA 1.573 53.737 52.037 0.211 0.000 0.645 88 A CB -1.387 17.844 19.000 0.385 0.000 0.816 88 A HN 0.514 nan 8.150 nan 0.000 0.447 89 T N -0.189 114.333 114.554 -0.054 0.000 2.746 89 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 89 T C 1.912 176.516 174.700 -0.159 0.000 1.039 89 T CA 1.821 63.825 62.100 -0.160 0.000 1.142 89 T CB -0.162 68.665 68.868 -0.068 0.000 0.866 89 T HN 0.653 nan 8.240 nan 0.000 0.444 90 E N 1.452 121.634 120.200 -0.030 0.000 2.072 90 E HA 0.020 4.369 4.350 -0.001 0.000 0.191 90 E C 2.200 178.852 176.600 0.087 0.000 0.985 90 E CA 1.261 57.701 56.400 0.067 0.000 0.801 90 E CB -0.531 29.264 29.700 0.158 0.000 0.750 90 E HN 0.410 nan 8.360 nan 0.000 0.452 91 A N 0.825 123.614 122.820 -0.053 0.000 1.933 91 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 91 A C 2.395 179.779 177.584 -0.334 0.000 1.175 91 A CA 1.823 53.623 52.037 -0.396 0.000 0.628 91 A CB -0.957 17.795 19.000 -0.414 0.000 0.814 91 A HN 0.389 nan 8.150 nan 0.000 0.444 92 A N -0.234 122.245 122.820 -0.568 0.000 2.178 92 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 92 A C 1.882 179.252 177.584 -0.356 0.000 1.157 92 A CA 1.504 53.071 52.037 -0.782 0.000 0.689 92 A CB -0.382 17.864 19.000 -1.256 0.000 0.787 92 A HN 0.593 nan 8.150 nan 0.000 0.465 93 K N -2.072 118.158 120.400 -0.283 0.000 2.459 93 K HA 0.048 4.367 4.320 -0.001 0.000 0.193 93 K C 0.659 176.937 176.600 -0.537 0.000 1.030 93 K CA 0.841 56.903 56.287 -0.374 0.000 1.026 93 K CB -0.009 32.231 32.500 -0.433 0.000 0.809 93 K HN 0.675 nan 8.250 nan 0.000 0.504 94 Y N -0.334 119.892 120.300 -0.123 0.000 2.664 94 Y HA 0.059 4.608 4.550 -0.001 0.000 0.278 94 Y C 0.857 176.691 175.900 -0.110 0.000 1.130 94 Y CA -0.667 57.392 58.100 -0.069 0.000 1.260 94 Y CB 0.687 39.159 38.460 0.021 0.000 1.369 94 Y HN -0.203 nan 8.280 nan 0.000 0.499 95 V N -3.861 116.014 119.914 -0.065 0.000 2.769 95 V HA 0.439 4.558 4.120 -0.001 0.000 0.312 95 V C -0.083 175.951 176.094 -0.099 0.000 1.058 95 V CA -1.523 60.625 62.300 -0.253 0.000 0.952 95 V CB 1.297 32.731 31.823 -0.648 0.000 1.019 95 V HN 0.349 nan 8.190 nan 0.000 0.445 96 F N -0.120 119.897 119.950 0.112 0.000 3.084 96 F HA -0.222 4.305 4.527 0.000 0.000 0.286 96 F C 1.383 177.213 175.800 0.050 0.000 0.855 96 F CA 1.127 59.169 58.000 0.071 0.000 1.091 96 F CB -2.484 36.545 39.000 0.047 0.000 1.177 96 F HN 0.766 nan 8.300 nan 0.000 0.542 97 K N 0.000 120.493 120.400 0.154 0.000 2.147 97 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 97 K C 1.337 177.972 176.600 0.057 0.000 1.049 97 K CA 1.561 57.889 56.287 0.069 0.000 0.936 97 K CB -0.131 32.378 32.500 0.014 0.000 0.722 97 K HN 0.251 nan 8.250 nan 0.000 0.446 98 D N 0.305 120.751 120.400 0.077 0.000 2.363 98 D HA 0.004 4.643 4.640 -0.001 0.000 0.226 98 D C -0.166 176.151 176.300 0.029 0.000 1.020 98 D CA 0.338 54.368 54.000 0.049 0.000 0.892 98 D CB 0.109 40.943 40.800 0.057 0.000 0.900 98 D HN 0.137 nan 8.370 nan 0.000 0.531 99 A N 1.121 123.962 122.820 0.035 0.000 2.302 99 A HA 0.222 4.541 4.320 -0.001 0.000 0.295 99 A C 1.201 178.755 177.584 -0.050 0.000 1.235 99 A CA -0.375 51.641 52.037 -0.034 0.000 0.876 99 A CB 0.707 19.657 19.000 -0.084 0.000 1.133 99 A HN -0.006 nan 8.150 nan 0.000 0.533 100 M N 2.308 121.867 119.600 -0.067 0.000 2.236 100 M HA 0.031 4.511 4.480 -0.001 0.000 0.266 100 M C 0.660 176.905 176.300 -0.091 0.000 1.070 100 M CA 1.363 56.624 55.300 -0.064 0.000 1.137 100 M CB -0.365 32.202 32.600 -0.055 0.000 1.378 100 M HN 0.732 nan 8.290 nan 0.000 0.426 101 R N 1.982 122.403 120.500 -0.133 0.000 2.349 101 R HA 0.357 4.697 4.340 -0.001 0.000 0.299 101 R C -0.641 175.510 176.300 -0.248 0.000 1.027 101 R CA -0.187 55.808 56.100 -0.174 0.000 0.958 101 R CB 0.834 31.022 30.300 -0.186 0.000 1.047 101 R HN 0.132 nan 8.270 nan 0.000 0.468 102 K N 2.404 122.666 120.400 -0.229 0.000 2.578 102 K HA 0.350 4.670 4.320 -0.001 0.000 0.250 102 K C -1.174 175.275 176.600 -0.251 0.000 0.955 102 K CA -0.716 55.441 56.287 -0.217 0.000 0.825 102 K CB 2.462 34.904 32.500 -0.097 0.000 1.151 102 K HN 0.202 nan 8.250 nan 0.000 0.432 103 V N 2.102 121.786 119.914 -0.385 0.000 2.495 103 V HA 0.280 4.400 4.120 -0.001 0.000 0.298 103 V C -0.080 175.911 176.094 -0.172 0.000 1.031 103 V CA -0.686 61.420 62.300 -0.323 0.000 0.871 103 V CB 1.911 33.422 31.823 -0.521 0.000 0.988 103 V HN 0.713 nan 8.190 nan 0.000 0.432 104 T N 6.402 120.904 114.554 -0.087 0.000 2.743 104 T HA 0.508 4.858 4.350 -0.001 0.000 0.293 104 T C 0.075 174.732 174.700 -0.073 0.000 0.945 104 T CA -0.221 61.860 62.100 -0.032 0.000 1.030 104 T CB 0.385 69.246 68.868 -0.012 0.000 0.912 104 T HN 0.349 nan 8.240 nan 0.000 0.483 105 L N 5.972 127.132 121.223 -0.104 0.000 2.461 105 L HA 0.197 4.536 4.340 -0.001 0.000 0.272 105 L C -1.036 175.626 176.870 -0.346 0.000 1.197 105 L CA -1.615 53.069 54.840 -0.260 0.000 0.836 105 L CB 0.395 42.255 42.059 -0.330 0.000 1.105 105 L HN 0.440 nan 8.230 nan 0.000 0.477 106 P HA 0.008 nan 4.420 nan 0.000 0.258 106 P C -1.270 175.919 177.300 -0.184 0.000 1.403 106 P CA 0.548 63.491 63.100 -0.261 0.000 0.826 106 P CB -0.242 31.405 31.700 -0.088 0.000 1.414 107 Y N -3.002 117.423 120.300 0.208 0.000 2.625 107 Y HA 0.582 5.132 4.550 -0.001 0.000 0.338 107 Y C 0.431 176.477 175.900 0.244 0.000 1.123 107 Y CA -2.070 56.143 58.100 0.189 0.000 1.046 107 Y CB 0.003 38.572 38.460 0.180 0.000 1.299 107 Y HN -0.207 nan 8.280 nan 0.000 0.464 108 S N -0.475 115.413 115.700 0.313 0.000 2.634 108 S HA 0.452 4.921 4.470 -0.001 0.000 0.261 108 S C 1.023 175.545 174.600 -0.130 0.000 1.271 108 S CA -0.119 58.159 58.200 0.130 0.000 0.985 108 S CB 0.890 64.094 63.200 0.006 0.000 0.968 108 S HN 1.355 nan 8.310 nan 0.000 0.568 109 G N 0.269 108.592 108.800 -0.795 0.000 3.088 109 G HA2 0.100 4.060 3.960 -0.001 0.000 0.212 109 G HA3 0.100 4.060 3.960 -0.001 0.000 0.212 109 G C 0.291 174.766 174.900 -0.708 0.000 1.173 109 G CA -0.270 43.941 45.100 -1.481 0.000 0.779 109 G HN 0.923 nan 8.290 nan 0.000 0.540 110 N N -1.373 117.074 118.700 -0.422 0.000 2.513 110 N HA 0.167 4.906 4.740 -0.001 0.000 0.274 110 N C 0.614 176.002 175.510 -0.202 0.000 1.189 110 N CA -0.724 52.133 53.050 -0.322 0.000 0.975 110 N CB 0.692 39.064 38.487 -0.191 0.000 1.157 110 N HN 0.004 nan 8.380 nan 0.000 0.465 111 Y N -0.672 119.597 120.300 -0.052 0.000 2.207 111 Y HA -0.144 4.406 4.550 -0.000 0.000 0.287 111 Y C 2.292 178.172 175.900 -0.033 0.000 1.156 111 Y CA 1.370 59.450 58.100 -0.032 0.000 1.182 111 Y CB -0.342 38.118 38.460 0.000 0.000 0.979 111 Y HN 0.743 nan 8.280 nan 0.000 0.521 112 E N 0.607 120.881 120.200 0.123 0.000 2.058 112 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 112 E C 2.124 178.749 176.600 0.041 0.000 0.997 112 E CA 1.161 57.603 56.400 0.070 0.000 0.801 112 E CB 0.123 29.854 29.700 0.052 0.000 0.746 112 E HN 0.294 nan 8.360 nan 0.000 0.450 113 R N 0.266 120.780 120.500 0.022 0.000 2.075 113 R HA -0.034 4.305 4.340 -0.001 0.000 0.232 113 R C 2.686 178.967 176.300 -0.031 0.000 1.126 113 R CA 0.665 56.781 56.100 0.028 0.000 0.963 113 R CB -1.018 29.318 30.300 0.059 0.000 0.858 113 R HN 0.303 nan 8.270 nan 0.000 0.435 114 L N 0.947 122.119 121.223 -0.084 0.000 2.046 114 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 114 L C 2.624 179.440 176.870 -0.091 0.000 1.077 114 L CA 1.391 56.121 54.840 -0.184 0.000 0.747 114 L CB -0.484 41.513 42.059 -0.102 0.000 0.896 114 L HN 0.208 nan 8.230 nan 0.000 0.432 115 Q N -0.722 119.078 119.800 -0.001 0.000 2.124 115 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 115 Q C 2.186 178.184 176.000 -0.004 0.000 0.977 115 Q CA 1.996 57.803 55.803 0.005 0.000 0.850 115 Q CB -0.222 28.532 28.738 0.026 0.000 0.901 115 Q HN 0.491 nan 8.270 nan 0.000 0.429 116 T N 0.740 115.296 114.554 0.004 0.000 2.737 116 T HA -0.113 4.237 4.350 -0.001 0.000 0.265 116 T C 1.915 176.625 174.700 0.017 0.000 1.038 116 T CA 1.176 63.286 62.100 0.016 0.000 1.144 116 T CB -0.255 68.633 68.868 0.033 0.000 0.866 116 T HN 0.385 nan 8.240 nan 0.000 0.434 117 A N 1.299 124.117 122.820 -0.002 0.000 1.933 117 A HA 0.197 4.516 4.320 -0.001 0.000 0.218 117 A C 2.513 180.094 177.584 -0.005 0.000 1.175 117 A CA 1.713 53.760 52.037 0.017 0.000 0.628 117 A CB -0.846 18.127 19.000 -0.045 0.000 0.814 117 A HN 0.504 nan 8.150 nan 0.000 0.444 118 A N -1.993 120.801 122.820 -0.043 0.000 2.072 118 A HA 0.385 4.705 4.320 -0.001 0.000 0.216 118 A C 1.972 179.551 177.584 -0.009 0.000 1.156 118 A CA 1.336 53.356 52.037 -0.027 0.000 0.701 118 A CB -0.857 18.120 19.000 -0.039 0.000 0.816 118 A HN 1.888 nan 8.150 nan 0.000 0.458 119 G N -0.492 108.306 108.800 -0.003 0.000 2.148 119 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.254 119 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.254 119 G C 0.061 174.958 174.900 -0.004 0.000 0.981 119 G CA 0.854 45.955 45.100 0.001 0.000 0.670 119 G HN 1.185 nan 8.290 nan 0.000 0.528 120 K N -0.571 119.824 120.400 -0.010 0.000 2.575 120 K HA 0.665 4.985 4.320 -0.001 0.000 0.279 120 K C 0.025 176.614 176.600 -0.018 0.000 0.969 120 K CA -1.017 55.261 56.287 -0.014 0.000 0.868 120 K CB 1.680 34.169 32.500 -0.019 0.000 1.457 120 K HN 0.709 nan 8.250 nan 0.000 0.426 121 I N -1.021 119.535 120.570 -0.024 0.000 2.532 121 I HA 0.316 4.486 4.170 -0.001 0.000 0.292 121 I C 1.205 177.288 176.117 -0.056 0.000 1.014 121 I CA -0.901 60.377 61.300 -0.036 0.000 1.340 121 I CB 1.217 39.197 38.000 -0.033 0.000 1.422 121 I HN 0.673 nan 8.210 nan 0.000 0.528 122 R N 2.230 122.678 120.500 -0.086 0.000 2.119 122 R HA -0.208 4.132 4.340 -0.001 0.000 0.246 122 R C 1.691 177.926 176.300 -0.109 0.000 1.146 122 R CA 2.369 58.398 56.100 -0.119 0.000 0.962 122 R CB -0.363 29.807 30.300 -0.216 0.000 0.863 122 R HN 0.756 nan 8.270 nan 0.000 0.442 123 E N -0.073 120.074 120.200 -0.089 0.000 2.219 123 E HA -0.176 4.173 4.350 -0.001 0.000 0.198 123 E C 0.726 177.289 176.600 -0.062 0.000 0.998 123 E CA 1.349 57.709 56.400 -0.066 0.000 0.818 123 E CB -0.102 29.572 29.700 -0.044 0.000 0.741 123 E HN 0.484 nan 8.360 nan 0.000 0.477 124 N N -0.540 118.124 118.700 -0.061 0.000 2.214 124 N HA 0.214 4.953 4.740 -0.001 0.000 0.214 124 N C -0.606 174.865 175.510 -0.066 0.000 1.132 124 N CA -0.150 52.868 53.050 -0.053 0.000 0.856 124 N CB 0.823 39.288 38.487 -0.037 0.000 1.020 124 N HN 0.030 nan 8.380 nan 0.000 0.509 125 I N 1.669 122.186 120.570 -0.089 0.000 2.355 125 I HA 0.326 4.496 4.170 -0.001 0.000 0.288 125 I C -2.417 173.608 176.117 -0.153 0.000 0.999 125 I CA -2.343 58.899 61.300 -0.096 0.000 1.163 125 I CB 1.609 39.562 38.000 -0.077 0.000 1.316 125 I HN -0.298 nan 8.210 nan 0.000 0.454 126 P HA 0.178 nan 4.420 nan 0.000 0.266 126 P C -0.748 176.390 177.300 -0.270 0.000 1.195 126 P CA 0.190 63.157 63.100 -0.221 0.000 0.768 126 P CB 0.585 32.205 31.700 -0.134 0.000 0.838 127 L N 1.676 122.606 121.223 -0.488 0.000 2.271 127 L HA 0.898 5.238 4.340 -0.001 0.000 0.265 127 L C 0.757 177.459 176.870 -0.280 0.000 1.013 127 L CA -0.692 53.891 54.840 -0.428 0.000 0.820 127 L CB 1.606 43.304 42.059 -0.602 0.000 1.352 127 L HN 0.644 nan 8.230 nan 0.000 0.443 128 G N -0.550 108.210 108.800 -0.067 0.000 2.440 128 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.684 128 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.684 128 G C -0.125 174.761 174.900 -0.023 0.000 1.309 128 G CA -0.644 44.477 45.100 0.035 0.000 0.931 128 G HN 0.501 nan 8.290 nan 0.000 0.612 129 L N 0.345 121.558 121.223 -0.016 0.000 2.141 129 L HA -0.005 4.334 4.340 -0.001 0.000 0.209 129 L C -0.070 176.859 176.870 0.099 0.000 1.094 129 L CA 1.782 56.642 54.840 0.034 0.000 0.763 129 L CB -1.070 41.038 42.059 0.081 0.000 0.908 129 L HN 0.412 nan 8.230 nan 0.000 0.437 130 P HA -0.138 nan 4.420 nan 0.000 0.217 130 P C 1.492 178.823 177.300 0.051 0.000 1.150 130 P CA 1.549 64.698 63.100 0.081 0.000 0.832 130 P CB 0.065 31.786 31.700 0.035 0.000 0.787 131 A N -0.679 122.151 122.820 0.015 0.000 1.930 131 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 131 A C 2.094 179.682 177.584 0.007 0.000 1.175 131 A CA 1.247 53.279 52.037 -0.009 0.000 0.627 131 A CB -1.578 17.388 19.000 -0.056 0.000 0.815 131 A HN 0.159 nan 8.150 nan 0.000 0.443 132 L N 0.393 121.628 121.223 0.020 0.000 2.056 132 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 132 L C 1.923 178.817 176.870 0.040 0.000 1.078 132 L CA 2.691 57.553 54.840 0.037 0.000 0.749 132 L CB -0.686 41.410 42.059 0.061 0.000 0.901 132 L HN 0.500 nan 8.230 nan 0.000 0.433 133 D N -0.828 119.610 120.400 0.064 0.000 2.127 133 D HA -0.262 4.377 4.640 -0.001 0.000 0.190 133 D C 2.205 178.537 176.300 0.053 0.000 1.000 133 D CA 2.077 56.123 54.000 0.075 0.000 0.839 133 D CB -0.156 40.769 40.800 0.208 0.000 0.955 133 D HN 0.546 nan 8.370 nan 0.000 0.446 134 S N -0.292 115.438 115.700 0.050 0.000 2.402 134 S HA -0.039 4.431 4.470 -0.001 0.000 0.229 134 S C 2.201 176.817 174.600 0.028 0.000 1.021 134 S CA 0.989 59.213 58.200 0.040 0.000 0.974 134 S CB -0.573 62.643 63.200 0.027 0.000 0.800 134 S HN 0.410 nan 8.310 nan 0.000 0.484 135 A N 2.151 124.978 122.820 0.012 0.000 1.898 135 A HA 0.116 4.435 4.320 -0.001 0.000 0.216 135 A C 2.175 179.742 177.584 -0.028 0.000 1.181 135 A CA 1.296 53.329 52.037 -0.008 0.000 0.620 135 A CB -0.817 18.177 19.000 -0.010 0.000 0.819 135 A HN 0.535 nan 8.150 nan 0.000 0.442 136 I N -0.225 120.331 120.570 -0.024 0.000 2.163 136 I HA -0.263 3.906 4.170 -0.001 0.000 0.243 136 I C 2.620 178.740 176.117 0.005 0.000 1.085 136 I CA 1.859 63.133 61.300 -0.042 0.000 1.347 136 I CB -0.684 37.282 38.000 -0.058 0.000 1.044 136 I HN 0.265 nan 8.210 nan 0.000 0.408 137 T N -0.222 114.355 114.554 0.039 0.000 2.708 137 T HA -0.185 4.164 4.350 -0.001 0.000 0.266 137 T C 1.919 176.752 174.700 0.222 0.000 1.037 137 T CA 2.084 64.268 62.100 0.139 0.000 1.146 137 T CB -0.482 68.480 68.868 0.156 0.000 0.865 137 T HN 0.361 nan 8.240 nan 0.000 0.435 138 T N 2.344 116.974 114.554 0.126 0.000 2.720 138 T HA 0.005 4.355 4.350 -0.001 0.000 0.268 138 T C 1.952 176.703 174.700 0.086 0.000 1.037 138 T CA 0.977 63.139 62.100 0.103 0.000 1.144 138 T CB -0.423 68.466 68.868 0.036 0.000 0.864 138 T HN 0.262 nan 8.240 nan 0.000 0.444 139 L N -0.527 120.700 121.223 0.006 0.000 2.095 139 L HA 0.079 4.419 4.340 -0.001 0.000 0.204 139 L C 2.235 179.149 176.870 0.072 0.000 1.080 139 L CA 0.926 55.715 54.840 -0.085 0.000 0.759 139 L CB -0.534 41.203 42.059 -0.536 0.000 0.914 139 L HN 0.183 nan 8.230 nan 0.000 0.439 140 F N 0.362 120.255 119.950 -0.095 0.000 2.126 140 F HA -0.275 4.252 4.527 -0.001 0.000 0.299 140 F C 1.818 177.477 175.800 -0.236 0.000 1.096 140 F CA 1.602 59.496 58.000 -0.178 0.000 1.255 140 F CB -0.204 38.594 39.000 -0.337 0.000 0.997 140 F HN -0.007 nan 8.300 nan 0.000 0.479 141 Y N -1.145 119.246 120.300 0.151 0.000 2.470 141 Y HA 0.069 4.619 4.550 -0.000 0.000 0.284 141 Y C -0.085 175.866 175.900 0.085 0.000 1.188 141 Y CA -0.579 57.559 58.100 0.063 0.000 1.269 141 Y CB -1.548 36.974 38.460 0.103 0.000 1.094 141 Y HN 0.064 nan 8.280 nan 0.000 0.518 142 Y N 2.339 122.651 120.300 0.020 0.000 3.045 142 Y HA -0.333 4.217 4.550 -0.000 0.000 0.218 142 Y C 0.199 176.130 175.900 0.052 0.000 1.132 142 Y CA -0.174 57.905 58.100 -0.035 0.000 0.764 142 Y CB -1.146 37.253 38.460 -0.101 0.000 1.139 142 Y HN 0.260 nan 8.280 nan 0.000 0.396 143 N N 3.367 121.976 118.700 -0.152 0.000 2.605 143 N HA 0.340 5.080 4.740 -0.001 0.000 0.258 143 N C 0.957 176.236 175.510 -0.386 0.000 1.156 143 N CA 0.522 53.452 53.050 -0.200 0.000 1.008 143 N CB 0.457 38.911 38.487 -0.055 0.000 1.354 143 N HN 0.543 nan 8.380 nan 0.000 0.509 144 A N 3.701 126.133 122.820 -0.647 0.000 1.978 144 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 144 A C 1.746 179.206 177.584 -0.207 0.000 1.170 144 A CA 1.227 52.831 52.037 -0.721 0.000 0.636 144 A CB -0.244 18.421 19.000 -0.559 0.000 0.810 144 A HN 0.662 nan 8.150 nan 0.000 0.448 145 N N -0.061 118.565 118.700 -0.124 0.000 2.515 145 N HA -0.049 4.691 4.740 -0.001 0.000 0.185 145 N C 1.284 176.780 175.510 -0.024 0.000 1.109 145 N CA 1.250 54.280 53.050 -0.033 0.000 0.903 145 N CB 0.013 38.485 38.487 -0.026 0.000 0.969 145 N HN 0.642 nan 8.380 nan 0.000 0.450 146 S N -1.899 113.770 115.700 -0.052 0.000 2.603 146 S HA 0.405 4.875 4.470 -0.001 0.000 0.232 146 S C 1.632 176.226 174.600 -0.009 0.000 1.016 146 S CA -0.051 58.133 58.200 -0.027 0.000 0.976 146 S CB 0.543 63.726 63.200 -0.030 0.000 0.921 146 S HN 0.177 nan 8.310 nan 0.000 0.516 147 A N 2.076 124.901 122.820 0.009 0.000 1.929 147 A HA 0.435 4.755 4.320 -0.001 0.000 0.216 147 A C 2.412 180.067 177.584 0.118 0.000 1.176 147 A CA 1.332 53.426 52.037 0.095 0.000 0.628 147 A CB -1.274 17.868 19.000 0.236 0.000 0.816 147 A HN 0.795 nan 8.150 nan 0.000 0.444 148 A N -0.729 122.126 122.820 0.058 0.000 1.902 148 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 148 A C 2.479 180.036 177.584 -0.045 0.000 1.181 148 A CA 2.190 54.142 52.037 -0.141 0.000 0.623 148 A CB -1.013 17.768 19.000 -0.364 0.000 0.818 148 A HN 0.508 nan 8.150 nan 0.000 0.443 149 S N -0.563 115.123 115.700 -0.022 0.000 2.356 149 S HA -0.074 4.395 4.470 -0.001 0.000 0.223 149 S C 2.228 176.833 174.600 0.008 0.000 1.032 149 S CA 1.646 59.842 58.200 -0.007 0.000 1.005 149 S CB -0.513 62.679 63.200 -0.014 0.000 0.867 149 S HN 0.840 nan 8.310 nan 0.000 0.449 150 A N 1.155 123.980 122.820 0.007 0.000 1.940 150 A HA -0.010 4.310 4.320 -0.001 0.000 0.219 150 A C 2.181 179.772 177.584 0.010 0.000 1.176 150 A CA 1.493 53.530 52.037 -0.000 0.000 0.631 150 A CB -0.783 18.206 19.000 -0.018 0.000 0.814 150 A HN 0.574 nan 8.150 nan 0.000 0.446 151 L N -1.292 119.957 121.223 0.043 0.000 2.093 151 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 151 L C 2.841 179.794 176.870 0.138 0.000 1.085 151 L CA 1.283 56.185 54.840 0.102 0.000 0.755 151 L CB -0.399 41.791 42.059 0.219 0.000 0.904 151 L HN 0.417 nan 8.230 nan 0.000 0.435 152 M N -1.134 118.541 119.600 0.126 0.000 2.175 152 M HA -0.179 4.300 4.480 -0.001 0.000 0.264 152 M C 2.289 178.672 176.300 0.139 0.000 1.063 152 M CA 1.310 56.722 55.300 0.186 0.000 1.119 152 M CB -0.269 32.429 32.600 0.164 0.000 1.377 152 M HN 0.097 nan 8.290 nan 0.000 0.415 153 V N 0.587 120.541 119.914 0.068 0.000 2.295 153 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 153 V C 2.308 178.443 176.094 0.069 0.000 1.049 153 V CA 1.641 63.963 62.300 0.037 0.000 1.024 153 V CB -0.751 31.073 31.823 0.003 0.000 0.648 153 V HN 0.419 nan 8.190 nan 0.000 0.447 154 L N 0.003 121.270 121.223 0.074 0.000 2.017 154 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 154 L C 2.188 179.134 176.870 0.128 0.000 1.073 154 L CA 1.872 56.765 54.840 0.088 0.000 0.745 154 L CB -0.531 41.553 42.059 0.042 0.000 0.894 154 L HN 0.205 nan 8.230 nan 0.000 0.432 155 I N -0.537 120.122 120.570 0.148 0.000 2.163 155 I HA -0.353 3.817 4.170 -0.001 0.000 0.243 155 I C 2.558 178.769 176.117 0.157 0.000 1.085 155 I CA 1.652 63.047 61.300 0.158 0.000 1.347 155 I CB -0.373 37.723 38.000 0.160 0.000 1.044 155 I HN 0.418 nan 8.210 nan 0.000 0.408 156 Q N -0.165 119.743 119.800 0.179 0.000 2.224 156 Q HA -0.121 4.219 4.340 -0.001 0.000 0.203 156 Q C 2.147 178.226 176.000 0.133 0.000 0.970 156 Q CA 1.498 57.394 55.803 0.154 0.000 0.865 156 Q CB -0.038 28.768 28.738 0.114 0.000 0.922 156 Q HN 0.429 nan 8.270 nan 0.000 0.445 157 S N -0.341 115.444 115.700 0.141 0.000 2.558 157 S HA -0.026 4.444 4.470 -0.001 0.000 0.217 157 S C 1.561 176.301 174.600 0.233 0.000 0.975 157 S CA 1.046 59.367 58.200 0.202 0.000 0.912 157 S CB 0.162 63.469 63.200 0.178 0.000 0.776 157 S HN 0.557 nan 8.310 nan 0.000 0.526 158 T N -1.603 113.030 114.554 0.132 0.000 3.447 158 T HA 0.200 4.550 4.350 -0.001 0.000 0.218 158 T C 1.823 176.485 174.700 -0.063 0.000 0.972 158 T CA 0.469 62.592 62.100 0.038 0.000 1.264 158 T CB -0.685 68.251 68.868 0.113 0.000 1.284 158 T HN 0.057 nan 8.240 nan 0.000 0.361 159 S N 1.918 117.594 115.700 -0.040 0.000 2.359 159 S HA -0.146 4.323 4.470 -0.001 0.000 0.223 159 S C 2.107 176.594 174.600 -0.188 0.000 1.039 159 S CA 1.704 59.820 58.200 -0.140 0.000 1.042 159 S CB -0.550 62.587 63.200 -0.106 0.000 0.915 159 S HN 0.529 nan 8.310 nan 0.000 0.439 160 E N 1.401 121.568 120.200 -0.055 0.000 2.072 160 E HA 0.018 4.367 4.350 -0.001 0.000 0.190 160 E C 2.402 179.028 176.600 0.043 0.000 0.982 160 E CA 0.988 57.393 56.400 0.009 0.000 0.803 160 E CB -0.614 29.166 29.700 0.133 0.000 0.755 160 E HN 0.495 nan 8.360 nan 0.000 0.453 161 A N 1.808 124.650 122.820 0.036 0.000 1.940 161 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 161 A C 2.442 179.975 177.584 -0.085 0.000 1.176 161 A CA 2.158 54.212 52.037 0.029 0.000 0.631 161 A CB -0.579 18.460 19.000 0.066 0.000 0.814 161 A HN 0.271 nan 8.150 nan 0.000 0.446 162 A N -0.356 122.356 122.820 -0.180 0.000 1.930 162 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 162 A C 2.216 179.652 177.584 -0.245 0.000 1.175 162 A CA 1.492 53.387 52.037 -0.236 0.000 0.627 162 A CB -0.390 18.446 19.000 -0.273 0.000 0.815 162 A HN 0.547 nan 8.150 nan 0.000 0.443 163 R N -2.489 117.803 120.500 -0.346 0.000 2.148 163 R HA 0.012 4.351 4.340 -0.001 0.000 0.223 163 R C -0.631 175.320 176.300 -0.582 0.000 1.088 163 R CA 0.772 56.529 56.100 -0.572 0.000 0.985 163 R CB -0.060 29.613 30.300 -1.045 0.000 0.880 163 R HN 0.557 nan 8.270 nan 0.000 0.451 164 Y N -0.586 119.687 120.300 -0.044 0.000 2.331 164 Y HA 0.241 4.791 4.550 -0.000 0.000 0.326 164 Y C 0.421 176.355 175.900 0.057 0.000 1.020 164 Y CA -1.021 57.109 58.100 0.050 0.000 1.136 164 Y CB 1.751 40.269 38.460 0.097 0.000 1.157 164 Y HN -0.309 nan 8.280 nan 0.000 0.444 165 K N 1.742 122.265 120.400 0.205 0.000 2.152 165 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 165 K C 1.602 178.311 176.600 0.182 0.000 1.048 165 K CA 1.572 57.946 56.287 0.144 0.000 0.933 165 K CB -0.047 32.525 32.500 0.120 0.000 0.721 165 K HN 0.633 nan 8.250 nan 0.000 0.447 166 F N 1.668 121.683 119.950 0.109 0.000 2.146 166 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 166 F C 1.757 177.591 175.800 0.058 0.000 1.096 166 F CA 1.185 59.222 58.000 0.060 0.000 1.275 166 F CB -0.098 38.926 39.000 0.039 0.000 1.008 166 F HN -0.109 nan 8.300 nan 0.000 0.480 167 I N 0.281 120.907 120.570 0.094 0.000 2.179 167 I HA -0.304 3.866 4.170 -0.001 0.000 0.242 167 I C 2.536 178.675 176.117 0.036 0.000 1.088 167 I CA 1.892 63.214 61.300 0.036 0.000 1.357 167 I CB -0.732 37.368 38.000 0.165 0.000 1.051 167 I HN 0.275 nan 8.210 nan 0.000 0.409 168 E N 1.167 121.418 120.200 0.085 0.000 2.038 168 E HA -0.315 4.034 4.350 -0.001 0.000 0.195 168 E C 2.179 178.849 176.600 0.116 0.000 1.000 168 E CA 1.737 58.225 56.400 0.146 0.000 0.803 168 E CB -0.095 29.625 29.700 0.034 0.000 0.750 168 E HN 0.527 nan 8.360 nan 0.000 0.448 169 Q N -0.422 119.367 119.800 -0.018 0.000 2.096 169 Q HA -0.208 4.132 4.340 -0.001 0.000 0.204 169 Q C 2.426 178.301 176.000 -0.208 0.000 0.982 169 Q CA 1.693 57.445 55.803 -0.085 0.000 0.850 169 Q CB -0.028 28.648 28.738 -0.105 0.000 0.901 169 Q HN 0.319 nan 8.270 nan 0.000 0.422 170 Q N 0.152 119.713 119.800 -0.399 0.000 2.083 170 Q HA -0.052 4.288 4.340 -0.001 0.000 0.198 170 Q C 2.192 177.948 176.000 -0.406 0.000 0.969 170 Q CA 1.002 56.434 55.803 -0.617 0.000 0.838 170 Q CB -0.085 28.086 28.738 -0.946 0.000 0.900 170 Q HN 0.474 nan 8.270 nan 0.000 0.436 171 I N 0.148 120.676 120.570 -0.071 0.000 2.226 171 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 171 I C 2.081 178.094 176.117 -0.175 0.000 1.100 171 I CA 1.446 62.771 61.300 0.042 0.000 1.374 171 I CB -0.472 37.527 38.000 -0.001 0.000 1.057 171 I HN 0.200 nan 8.210 nan 0.000 0.413 172 G N 0.026 108.741 108.800 -0.143 0.000 2.813 172 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.209 172 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.209 172 G C 1.583 176.471 174.900 -0.020 0.000 1.150 172 G CA -0.084 44.964 45.100 -0.085 0.000 0.785 172 G HN 0.257 nan 8.290 nan 0.000 0.535 173 K N 0.313 120.672 120.400 -0.067 0.000 1.991 173 K HA -0.022 4.298 4.320 -0.001 0.000 0.212 173 K C 0.586 177.168 176.600 -0.031 0.000 1.049 173 K CA 0.771 57.020 56.287 -0.063 0.000 0.932 173 K CB -0.034 32.383 32.500 -0.139 0.000 0.717 173 K HN 0.139 nan 8.250 nan 0.000 0.441 174 R N 0.954 121.435 120.500 -0.032 0.000 2.310 174 R HA 0.099 4.439 4.340 -0.001 0.000 0.316 174 R C 0.914 177.225 176.300 0.018 0.000 1.004 174 R CA -0.278 55.821 56.100 -0.003 0.000 0.900 174 R CB 1.786 32.084 30.300 -0.005 0.000 1.152 174 R HN 0.106 nan 8.270 nan 0.000 0.513 175 V N -1.146 118.787 119.914 0.032 0.000 2.759 175 V HA -0.134 3.986 4.120 -0.001 0.000 0.256 175 V C 1.088 177.218 176.094 0.059 0.000 1.080 175 V CA 1.657 63.990 62.300 0.055 0.000 1.101 175 V CB -0.288 31.588 31.823 0.089 0.000 0.698 175 V HN 0.673 nan 8.190 nan 0.000 0.477 176 D N -0.996 119.425 120.400 0.036 0.000 2.368 176 D HA 0.151 4.791 4.640 -0.001 0.000 0.218 176 D C 0.494 176.804 176.300 0.016 0.000 1.112 176 D CA -0.005 54.005 54.000 0.017 0.000 0.834 176 D CB 0.122 40.920 40.800 -0.002 0.000 0.953 176 D HN 0.434 nan 8.370 nan 0.000 0.505 177 K N 0.043 120.462 120.400 0.032 0.000 2.443 177 K HA 0.484 4.804 4.320 -0.001 0.000 0.251 177 K C 0.111 176.754 176.600 0.072 0.000 0.972 177 K CA -0.498 55.814 56.287 0.042 0.000 0.833 177 K CB 1.943 34.469 32.500 0.043 0.000 1.317 177 K HN 0.147 nan 8.250 nan 0.000 0.441 178 T N -1.966 112.632 114.554 0.074 0.000 2.938 178 T HA 0.823 5.173 4.350 -0.001 0.000 0.285 178 T C -0.241 174.576 174.700 0.196 0.000 1.028 178 T CA -0.679 61.472 62.100 0.086 0.000 1.005 178 T CB 0.710 69.567 68.868 -0.019 0.000 1.157 178 T HN 0.481 nan 8.240 nan 0.000 0.550 179 F N -1.320 118.608 119.950 -0.037 0.000 2.662 179 F HA 0.754 5.281 4.527 -0.001 0.000 0.312 179 F C -2.065 173.717 175.800 -0.029 0.000 1.113 179 F CA -1.946 56.035 58.000 -0.032 0.000 0.951 179 F CB 0.947 39.923 39.000 -0.040 0.000 1.344 179 F HN 0.554 nan 8.300 nan 0.000 0.462 180 L N 3.641 124.822 121.223 -0.070 0.000 2.275 180 L HA 0.506 4.845 4.340 -0.001 0.000 0.288 180 L C -2.255 174.600 176.870 -0.025 0.000 1.046 180 L CA -1.860 52.890 54.840 -0.150 0.000 0.805 180 L CB 1.471 43.504 42.059 -0.043 0.000 1.193 180 L HN 0.446 nan 8.230 nan 0.000 0.426 181 P HA 0.116 nan 4.420 nan 0.000 0.279 181 P C -0.434 176.925 177.300 0.099 0.000 1.239 181 P CA -0.421 62.737 63.100 0.098 0.000 0.789 181 P CB 1.336 33.026 31.700 -0.016 0.000 0.933 182 S N 2.484 118.281 115.700 0.162 0.000 2.600 182 S HA 0.141 4.611 4.470 -0.001 0.000 0.265 182 S C 1.627 176.257 174.600 0.051 0.000 1.325 182 S CA -0.659 57.602 58.200 0.102 0.000 1.002 182 S CB 0.041 63.317 63.200 0.127 0.000 0.921 182 S HN 0.377 nan 8.310 nan 0.000 0.554 183 L N 0.852 122.090 121.223 0.025 0.000 2.127 183 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 183 L C 2.971 179.839 176.870 -0.002 0.000 1.089 183 L CA 1.515 56.356 54.840 0.002 0.000 0.757 183 L CB -1.106 40.953 42.059 -0.001 0.000 0.899 183 L HN 0.948 nan 8.230 nan 0.000 0.434 184 A N 0.357 123.182 122.820 0.008 0.000 1.902 184 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 184 A C 2.206 179.781 177.584 -0.014 0.000 1.181 184 A CA 1.492 53.518 52.037 -0.019 0.000 0.623 184 A CB -0.558 18.417 19.000 -0.042 0.000 0.818 184 A HN 0.342 nan 8.150 nan 0.000 0.443 185 I N -0.854 119.755 120.570 0.065 0.000 2.226 185 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 185 I C 2.236 178.334 176.117 -0.031 0.000 1.100 185 I CA 1.212 62.551 61.300 0.064 0.000 1.374 185 I CB -0.251 37.844 38.000 0.158 0.000 1.057 185 I HN 0.255 nan 8.210 nan 0.000 0.413 186 I N 0.465 121.015 120.570 -0.035 0.000 2.226 186 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 186 I C 2.779 178.864 176.117 -0.053 0.000 1.100 186 I CA 1.764 63.018 61.300 -0.077 0.000 1.374 186 I CB -0.362 37.584 38.000 -0.089 0.000 1.057 186 I HN 0.275 nan 8.210 nan 0.000 0.413 187 S N 0.531 116.207 115.700 -0.040 0.000 2.402 187 S HA -0.128 4.342 4.470 -0.001 0.000 0.229 187 S C 2.062 176.642 174.600 -0.034 0.000 1.021 187 S CA 0.867 59.055 58.200 -0.020 0.000 0.974 187 S CB -0.792 62.399 63.200 -0.015 0.000 0.800 187 S HN 0.414 nan 8.310 nan 0.000 0.484 188 L N 1.182 122.322 121.223 -0.139 0.000 2.012 188 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 188 L C 2.985 179.764 176.870 -0.152 0.000 1.073 188 L CA 2.044 56.674 54.840 -0.350 0.000 0.748 188 L CB -0.679 40.877 42.059 -0.839 0.000 0.891 188 L HN 0.429 nan 8.230 nan 0.000 0.431 189 E N -0.058 120.112 120.200 -0.050 0.000 2.051 189 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 189 E C 1.869 178.634 176.600 0.275 0.000 0.991 189 E CA 1.283 57.789 56.400 0.176 0.000 0.799 189 E CB -0.180 29.580 29.700 0.100 0.000 0.748 189 E HN 0.465 nan 8.360 nan 0.000 0.449 190 N N 0.225 119.028 118.700 0.172 0.000 2.381 190 N HA -0.044 4.695 4.740 -0.001 0.000 0.182 190 N C 1.054 176.691 175.510 0.212 0.000 1.025 190 N CA 0.731 53.897 53.050 0.193 0.000 0.888 190 N CB 0.140 38.693 38.487 0.110 0.000 0.965 190 N HN -0.052 nan 8.380 nan 0.000 0.438 191 S N -0.664 115.168 115.700 0.220 0.000 2.568 191 S HA 0.059 4.529 4.470 -0.001 0.000 0.232 191 S C 1.035 175.809 174.600 0.290 0.000 0.975 191 S CA -0.728 57.596 58.200 0.207 0.000 0.949 191 S CB 0.161 63.450 63.200 0.149 0.000 0.829 191 S HN 0.446 nan 8.310 nan 0.000 0.479 192 W N 2.673 124.103 121.300 0.217 0.000 2.335 192 W HA -0.157 4.502 4.660 -0.001 0.000 0.311 192 W C 2.431 178.999 176.519 0.083 0.000 1.213 192 W CA 1.503 58.971 57.345 0.205 0.000 1.274 192 W CB -0.780 28.795 29.460 0.191 0.000 1.148 192 W HN 0.284 nan 8.180 nan 0.000 0.498 193 S N -0.032 115.639 115.700 -0.048 0.000 2.359 193 S HA -0.222 4.247 4.470 -0.001 0.000 0.224 193 S C 2.047 176.519 174.600 -0.214 0.000 1.035 193 S CA 2.254 60.303 58.200 -0.251 0.000 1.018 193 S CB -0.948 62.230 63.200 -0.036 0.000 0.876 193 S HN 0.340 nan 8.310 nan 0.000 0.448 194 A N 1.185 123.953 122.820 -0.087 0.000 1.877 194 A HA 0.056 4.376 4.320 -0.001 0.000 0.216 194 A C 2.240 179.723 177.584 -0.169 0.000 1.186 194 A CA 1.396 53.375 52.037 -0.096 0.000 0.620 194 A CB -0.818 18.171 19.000 -0.019 0.000 0.822 194 A HN 0.562 nan 8.150 nan 0.000 0.443 195 L N -0.562 120.595 121.223 -0.110 0.000 2.046 195 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 195 L C 2.915 179.636 176.870 -0.248 0.000 1.077 195 L CA 1.423 56.182 54.840 -0.135 0.000 0.747 195 L CB -0.453 41.652 42.059 0.076 0.000 0.896 195 L HN 0.345 nan 8.230 nan 0.000 0.432 196 S N -0.294 115.223 115.700 -0.305 0.000 2.353 196 S HA -0.267 4.203 4.470 -0.001 0.000 0.222 196 S C 1.976 176.401 174.600 -0.291 0.000 1.035 196 S CA 1.643 59.625 58.200 -0.363 0.000 1.025 196 S CB -0.221 62.593 63.200 -0.643 0.000 0.902 196 S HN 0.308 nan 8.310 nan 0.000 0.440 197 K N 0.585 120.811 120.400 -0.290 0.000 2.063 197 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 197 K C 2.127 178.565 176.600 -0.271 0.000 1.048 197 K CA 1.293 57.439 56.287 -0.235 0.000 0.928 197 K CB -0.088 32.295 32.500 -0.196 0.000 0.713 197 K HN 0.208 nan 8.250 nan 0.000 0.442 198 Q N 0.312 119.853 119.800 -0.432 0.000 2.230 198 Q HA -0.046 4.293 4.340 -0.001 0.000 0.202 198 Q C 2.118 177.752 176.000 -0.609 0.000 0.963 198 Q CA 0.977 56.353 55.803 -0.711 0.000 0.866 198 Q CB -0.009 27.861 28.738 -1.447 0.000 0.931 198 Q HN 0.457 nan 8.270 nan 0.000 0.452 199 I N 0.440 120.772 120.570 -0.398 0.000 2.353 199 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 199 I C 2.299 178.442 176.117 0.044 0.000 1.119 199 I CA 0.912 62.166 61.300 -0.076 0.000 1.417 199 I CB -0.112 37.880 38.000 -0.013 0.000 1.078 199 I HN 0.204 nan 8.210 nan 0.000 0.421 200 Q N 0.693 120.469 119.800 -0.040 0.000 2.050 200 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 200 Q C 2.361 178.361 176.000 -0.000 0.000 0.980 200 Q CA 1.622 57.416 55.803 -0.016 0.000 0.840 200 Q CB -0.103 28.596 28.738 -0.064 0.000 0.898 200 Q HN 0.495 nan 8.270 nan 0.000 0.424 201 I N 0.641 121.188 120.570 -0.038 0.000 2.163 201 I HA -0.336 3.834 4.170 -0.001 0.000 0.243 201 I C 2.434 178.587 176.117 0.061 0.000 1.085 201 I CA 1.035 62.330 61.300 -0.009 0.000 1.347 201 I CB -0.498 37.475 38.000 -0.044 0.000 1.044 201 I HN 0.208 nan 8.210 nan 0.000 0.408 202 A N 0.877 123.766 122.820 0.114 0.000 1.927 202 A HA -0.308 4.012 4.320 -0.001 0.000 0.220 202 A C 2.484 180.207 177.584 0.232 0.000 1.185 202 A CA 2.636 54.807 52.037 0.223 0.000 0.639 202 A CB -1.041 18.150 19.000 0.318 0.000 0.820 202 A HN 0.584 nan 8.150 nan 0.000 0.451 203 S N -0.505 115.335 115.700 0.234 0.000 2.400 203 S HA -0.171 4.299 4.470 -0.001 0.000 0.232 203 S C 1.762 176.395 174.600 0.055 0.000 1.025 203 S CA 2.026 60.303 58.200 0.128 0.000 0.993 203 S CB -1.227 61.972 63.200 -0.001 0.000 0.808 203 S HN 0.932 nan 8.310 nan 0.000 0.478 204 T N -2.431 112.153 114.554 0.050 0.000 3.086 204 T HA 0.279 4.629 4.350 -0.001 0.000 0.250 204 T C 0.745 175.469 174.700 0.039 0.000 1.074 204 T CA 0.272 62.389 62.100 0.028 0.000 0.988 204 T CB -0.392 68.483 68.868 0.013 0.000 0.988 204 T HN 0.380 nan 8.240 nan 0.000 0.530 205 N N 1.345 120.084 118.700 0.065 0.000 2.517 205 N HA 0.205 4.944 4.740 -0.001 0.000 0.285 205 N C -0.045 175.510 175.510 0.075 0.000 1.528 205 N CA -0.238 52.850 53.050 0.065 0.000 0.892 205 N CB -0.510 38.021 38.487 0.073 0.000 1.356 205 N HN 0.207 nan 8.380 nan 0.000 0.495 206 N N 0.343 119.088 118.700 0.074 0.000 2.747 206 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 206 N C 0.718 176.280 175.510 0.087 0.000 1.107 206 N CA 1.622 54.714 53.050 0.070 0.000 0.707 206 N CB -1.311 37.203 38.487 0.044 0.000 1.054 206 N HN 0.616 nan 8.380 nan 0.000 0.555 207 G N -2.410 106.472 108.800 0.136 0.000 2.176 207 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.253 207 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.253 207 G C -0.404 174.548 174.900 0.086 0.000 0.979 207 G CA 0.522 45.699 45.100 0.128 0.000 0.641 207 G HN 0.518 nan 8.290 nan 0.000 0.530 208 Q N -0.100 119.766 119.800 0.110 0.000 2.282 208 Q HA 0.640 4.980 4.340 -0.001 0.000 0.260 208 Q C -0.013 176.146 176.000 0.264 0.000 0.964 208 Q CA -0.833 55.027 55.803 0.095 0.000 0.880 208 Q CB 1.314 30.081 28.738 0.049 0.000 1.286 208 Q HN 0.117 nan 8.270 nan 0.000 0.445 209 F N 1.122 121.068 119.950 -0.007 0.000 2.450 209 F HA 0.062 4.588 4.527 -0.000 0.000 0.339 209 F C 1.725 177.523 175.800 -0.002 0.000 1.146 209 F CA -0.330 57.666 58.000 -0.006 0.000 1.267 209 F CB 0.377 39.370 39.000 -0.011 0.000 1.178 209 F HN 0.628 nan 8.300 nan 0.000 0.585 210 E N 0.096 120.392 120.200 0.159 0.000 2.190 210 E HA 0.042 4.391 4.350 -0.001 0.000 0.191 210 E C -0.253 176.397 176.600 0.083 0.000 0.978 210 E CA 0.625 57.077 56.400 0.087 0.000 0.839 210 E CB 0.310 30.033 29.700 0.038 0.000 0.787 210 E HN 0.360 nan 8.360 nan 0.000 0.473 211 S N 1.778 117.530 115.700 0.088 0.000 2.605 211 S HA 0.368 4.837 4.470 -0.001 0.000 0.308 211 S C -2.607 172.089 174.600 0.160 0.000 1.113 211 S CA -1.402 56.849 58.200 0.084 0.000 1.049 211 S CB 1.848 65.069 63.200 0.033 0.000 1.001 211 S HN -0.075 nan 8.310 nan 0.000 0.480 212 P HA 0.216 nan 4.420 nan 0.000 0.269 212 P C -1.021 176.391 177.300 0.187 0.000 1.215 212 P CA -0.395 62.832 63.100 0.212 0.000 0.780 212 P CB 0.450 32.209 31.700 0.097 0.000 0.898 213 V N 2.999 123.056 119.914 0.238 0.000 2.448 213 V HA 0.223 4.343 4.120 -0.001 0.000 0.295 213 V C 0.019 176.180 176.094 0.111 0.000 1.025 213 V CA -0.684 61.712 62.300 0.161 0.000 0.859 213 V CB 2.007 33.947 31.823 0.196 0.000 0.988 213 V HN 0.205 nan 8.190 nan 0.000 0.431 214 V N 6.895 126.852 119.914 0.072 0.000 2.383 214 V HA 0.464 4.584 4.120 -0.001 0.000 0.275 214 V C 0.089 176.207 176.094 0.040 0.000 1.036 214 V CA -0.160 62.167 62.300 0.045 0.000 0.889 214 V CB 1.068 32.910 31.823 0.032 0.000 0.985 214 V HN 0.616 nan 8.190 nan 0.000 0.459 215 L N 4.759 125.997 121.223 0.026 0.000 2.260 215 L HA 0.673 5.012 4.340 -0.001 0.000 0.265 215 L C -0.767 176.098 176.870 -0.008 0.000 1.015 215 L CA -1.030 53.816 54.840 0.009 0.000 0.826 215 L CB 1.908 43.969 42.059 0.004 0.000 1.373 215 L HN 0.330 nan 8.230 nan 0.000 0.450 216 I N 1.315 121.872 120.570 -0.022 0.000 2.404 216 I HA 0.258 4.428 4.170 -0.001 0.000 0.293 216 I C -0.349 175.739 176.117 -0.048 0.000 0.992 216 I CA -0.628 60.656 61.300 -0.027 0.000 1.149 216 I CB 1.261 39.250 38.000 -0.020 0.000 1.315 216 I HN 0.635 nan 8.210 nan 0.000 0.446 217 N N 4.623 123.294 118.700 -0.049 0.000 2.448 217 N HA 0.296 5.036 4.740 -0.001 0.000 0.274 217 N C 0.778 176.250 175.510 -0.063 0.000 1.239 217 N CA -0.414 52.593 53.050 -0.071 0.000 0.982 217 N CB 0.431 38.879 38.487 -0.065 0.000 1.199 217 N HN 0.560 nan 8.380 nan 0.000 0.576 218 A N -1.126 121.646 122.820 -0.080 0.000 2.178 218 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 218 A C 1.262 178.835 177.584 -0.019 0.000 1.157 218 A CA 1.231 53.240 52.037 -0.047 0.000 0.689 218 A CB -0.626 18.338 19.000 -0.059 0.000 0.787 218 A HN 0.673 nan 8.150 nan 0.000 0.465 219 Q N -1.118 118.668 119.800 -0.024 0.000 2.220 219 Q HA 0.206 4.546 4.340 -0.001 0.000 0.205 219 Q C -0.044 175.949 176.000 -0.011 0.000 0.865 219 Q CA 0.312 56.107 55.803 -0.014 0.000 0.960 219 Q CB -0.143 28.585 28.738 -0.017 0.000 1.097 219 Q HN 0.776 nan 8.270 nan 0.000 0.493 220 N N -0.496 118.197 118.700 -0.012 0.000 2.782 220 N HA -0.217 4.523 4.740 -0.001 0.000 0.251 220 N C -0.980 174.524 175.510 -0.011 0.000 1.101 220 N CA 0.410 53.455 53.050 -0.009 0.000 0.764 220 N CB -0.809 37.677 38.487 -0.002 0.000 1.122 220 N HN 0.347 nan 8.380 nan 0.000 0.561 221 Q N 0.717 120.507 119.800 -0.016 0.000 2.241 221 Q HA 0.353 4.693 4.340 -0.001 0.000 0.254 221 Q C -0.115 175.875 176.000 -0.016 0.000 0.917 221 Q CA -0.671 55.123 55.803 -0.015 0.000 0.919 221 Q CB 1.212 29.940 28.738 -0.017 0.000 1.237 221 Q HN 0.161 nan 8.270 nan 0.000 0.434 222 R N 1.217 121.710 120.500 -0.011 0.000 2.484 222 R HA 0.136 4.476 4.340 -0.001 0.000 0.293 222 R C -0.107 176.185 176.300 -0.012 0.000 1.023 222 R CA -0.100 55.995 56.100 -0.008 0.000 1.037 222 R CB -0.214 30.085 30.300 -0.003 0.000 0.951 222 R HN 0.435 nan 8.270 nan 0.000 0.418 223 V N -0.509 119.397 119.914 -0.013 0.000 2.769 223 V HA 0.483 4.603 4.120 -0.001 0.000 0.312 223 V C -0.102 175.986 176.094 -0.010 0.000 1.061 223 V CA -0.856 61.433 62.300 -0.019 0.000 0.931 223 V CB 2.263 34.067 31.823 -0.031 0.000 1.010 223 V HN 0.598 nan 8.190 nan 0.000 0.433 224 T N 6.420 120.964 114.554 -0.017 0.000 2.743 224 T HA 0.595 4.945 4.350 -0.001 0.000 0.292 224 T C -0.266 174.411 174.700 -0.037 0.000 0.972 224 T CA -0.135 61.959 62.100 -0.010 0.000 0.967 224 T CB 0.460 69.321 68.868 -0.012 0.000 0.926 224 T HN 0.560 nan 8.240 nan 0.000 0.459 225 I N 4.645 125.205 120.570 -0.017 0.000 2.321 225 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 225 I C 1.390 177.367 176.117 -0.233 0.000 0.998 225 I CA -0.431 60.809 61.300 -0.099 0.000 1.227 225 I CB 0.975 38.988 38.000 0.022 0.000 1.368 225 I HN 0.743 nan 8.210 nan 0.000 0.466 226 T N 1.498 115.740 114.554 -0.519 0.000 3.087 226 T HA 0.252 4.601 4.350 -0.001 0.000 0.283 226 T C 0.120 174.253 174.700 -0.945 0.000 0.956 226 T CA -0.362 61.402 62.100 -0.559 0.000 0.894 226 T CB -0.146 68.598 68.868 -0.207 0.000 1.160 226 T HN 0.636 nan 8.240 nan 0.000 0.532 227 N N -0.451 117.513 118.700 -1.227 0.000 3.020 227 N HA 0.396 5.136 4.740 -0.001 0.000 0.248 227 N C 0.638 175.766 175.510 -0.637 0.000 1.480 227 N CA -0.482 52.096 53.050 -0.787 0.000 0.874 227 N CB 1.222 39.508 38.487 -0.334 0.000 1.433 227 N HN 0.036 nan 8.380 nan 0.000 0.530 228 V N -3.841 115.905 119.914 -0.279 0.000 3.217 228 V HA 0.109 4.228 4.120 -0.001 0.000 0.264 228 V C 0.274 176.240 176.094 -0.214 0.000 1.135 228 V CA 1.375 63.539 62.300 -0.227 0.000 1.142 228 V CB -0.607 30.920 31.823 -0.493 0.000 0.754 228 V HN 0.637 nan 8.190 nan 0.000 0.484 229 D N 1.397 121.685 120.400 -0.187 0.000 2.301 229 D HA 0.260 4.899 4.640 -0.001 0.000 0.206 229 D C 1.343 177.570 176.300 -0.122 0.000 0.979 229 D CA 0.961 54.883 54.000 -0.130 0.000 0.874 229 D CB 0.181 40.922 40.800 -0.098 0.000 0.968 229 D HN 0.593 nan 8.370 nan 0.000 0.510 230 A N 0.711 123.431 122.820 -0.166 0.000 2.573 230 A HA 0.331 4.651 4.320 -0.001 0.000 0.250 230 A C 1.519 179.042 177.584 -0.101 0.000 1.049 230 A CA 0.933 52.881 52.037 -0.148 0.000 0.767 230 A CB -0.455 18.416 19.000 -0.215 0.000 0.965 230 A HN 0.346 nan 8.150 nan 0.000 0.514 231 G N 2.142 110.894 108.800 -0.080 0.000 2.203 231 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.263 231 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.263 231 G C 0.509 175.375 174.900 -0.056 0.000 1.012 231 G CA 0.683 45.742 45.100 -0.067 0.000 0.749 231 G HN 1.480 nan 8.290 nan 0.000 0.512 232 K N -2.359 118.011 120.400 -0.051 0.000 2.975 232 K HA -0.243 4.077 4.320 -0.001 0.000 0.257 232 K C 1.611 178.206 176.600 -0.008 0.000 1.005 232 K CA 0.675 56.943 56.287 -0.032 0.000 0.738 232 K CB -1.702 30.784 32.500 -0.025 0.000 1.236 232 K HN 0.465 nan 8.250 nan 0.000 0.483 233 V N 0.426 120.340 119.914 -0.000 0.000 2.626 233 V HA -0.221 3.899 4.120 -0.001 0.000 0.252 233 V C 2.519 178.663 176.094 0.084 0.000 1.067 233 V CA 2.430 64.765 62.300 0.058 0.000 1.081 233 V CB -0.464 31.413 31.823 0.089 0.000 0.686 233 V HN 0.682 nan 8.190 nan 0.000 0.468 234 T N -1.958 112.614 114.554 0.030 0.000 3.072 234 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 234 T C 1.655 176.382 174.700 0.045 0.000 1.127 234 T CA 1.164 63.275 62.100 0.019 0.000 1.107 234 T CB -0.265 68.552 68.868 -0.086 0.000 0.910 234 T HN 0.588 nan 8.240 nan 0.000 0.513 235 S N -0.220 115.508 115.700 0.046 0.000 2.556 235 S HA 0.135 4.605 4.470 -0.001 0.000 0.216 235 S C 1.194 175.846 174.600 0.088 0.000 0.970 235 S CA -0.005 58.230 58.200 0.058 0.000 0.912 235 S CB 0.099 63.324 63.200 0.042 0.000 0.790 235 S HN 0.381 nan 8.310 nan 0.000 0.504 236 D N 1.519 121.991 120.400 0.121 0.000 2.735 236 D HA 0.206 4.845 4.640 -0.001 0.000 0.267 236 D C 0.623 177.060 176.300 0.229 0.000 1.081 236 D CA -0.358 53.761 54.000 0.198 0.000 0.980 236 D CB -0.282 40.648 40.800 0.217 0.000 1.129 236 D HN 0.451 nan 8.370 nan 0.000 0.459 237 I N 0.746 121.456 120.570 0.232 0.000 2.826 237 I HA 0.046 4.216 4.170 -0.001 0.000 0.295 237 I C 0.546 176.663 176.117 -0.001 0.000 1.213 237 I CA 0.412 61.726 61.300 0.022 0.000 1.436 237 I CB 0.985 39.025 38.000 0.067 0.000 1.348 237 I HN 0.172 nan 8.210 nan 0.000 0.570 238 A N 7.860 130.633 122.820 -0.078 0.000 2.498 238 A HA 0.492 4.811 4.320 -0.001 0.000 0.238 238 A C -0.040 177.530 177.584 -0.023 0.000 1.225 238 A CA -0.129 51.887 52.037 -0.035 0.000 0.978 238 A CB 0.244 19.213 19.000 -0.050 0.000 1.142 238 A HN 0.569 nan 8.150 nan 0.000 0.552 239 L N 0.026 121.259 121.223 0.016 0.000 2.434 239 L HA 0.547 4.887 4.340 -0.001 0.000 0.260 239 L C -1.363 175.653 176.870 0.243 0.000 0.983 239 L CA -0.604 54.300 54.840 0.107 0.000 0.820 239 L CB 2.292 44.408 42.059 0.095 0.000 1.361 239 L HN 0.057 nan 8.230 nan 0.000 0.410 240 L N 2.899 124.193 121.223 0.118 0.000 2.313 240 L HA 0.451 4.790 4.340 -0.001 0.000 0.283 240 L C -0.484 176.291 176.870 -0.158 0.000 1.013 240 L CA -0.773 54.030 54.840 -0.062 0.000 0.816 240 L CB 1.887 43.895 42.059 -0.085 0.000 1.236 240 L HN 0.362 nan 8.230 nan 0.000 0.419 241 L N 4.203 125.058 121.223 -0.613 0.000 2.462 241 L HA 0.118 4.458 4.340 -0.001 0.000 0.272 241 L C 0.532 177.213 176.870 -0.314 0.000 1.166 241 L CA 0.623 55.117 54.840 -0.576 0.000 0.880 241 L CB 0.204 41.612 42.059 -1.085 0.000 1.142 241 L HN 0.572 nan 8.230 nan 0.000 0.473 242 N N 3.785 122.385 118.700 -0.167 0.000 2.492 242 N HA -0.020 4.720 4.740 -0.001 0.000 0.262 242 N C 1.046 176.481 175.510 -0.124 0.000 1.202 242 N CA 0.182 53.160 53.050 -0.120 0.000 0.926 242 N CB 0.839 39.283 38.487 -0.072 0.000 1.078 242 N HN 0.768 nan 8.380 nan 0.000 0.454 243 R N 3.033 123.465 120.500 -0.114 0.000 2.193 243 R HA -0.081 4.259 4.340 -0.001 0.000 0.229 243 R C 0.465 176.723 176.300 -0.071 0.000 1.110 243 R CA 1.554 57.593 56.100 -0.101 0.000 0.988 243 R CB -0.388 29.857 30.300 -0.091 0.000 0.871 243 R HN 0.569 nan 8.270 nan 0.000 0.458 244 N N 0.161 118.826 118.700 -0.058 0.000 2.383 244 N HA -0.031 4.709 4.740 -0.001 0.000 0.192 244 N C -0.081 175.409 175.510 -0.032 0.000 1.141 244 N CA 0.059 53.085 53.050 -0.041 0.000 0.851 244 N CB 0.221 38.687 38.487 -0.035 0.000 0.976 244 N HN 0.186 nan 8.380 nan 0.000 0.465 245 N N 0.679 119.356 118.700 -0.039 0.000 2.610 245 N HA 0.276 5.016 4.740 -0.001 0.000 0.307 245 N C -1.326 174.179 175.510 -0.009 0.000 1.813 245 N CA -0.056 52.984 53.050 -0.016 0.000 0.901 245 N CB 0.358 38.837 38.487 -0.013 0.000 1.354 245 N HN -0.006 nan 8.380 nan 0.000 0.491 246 M N 0.023 119.613 119.600 -0.017 0.000 2.719 246 M HA 0.873 5.353 4.480 -0.001 0.000 0.291 246 M C -0.876 175.425 176.300 0.002 0.000 1.264 246 M CA -0.902 54.391 55.300 -0.011 0.000 0.811 246 M CB 2.360 34.931 32.600 -0.048 0.000 1.756 246 M HN 0.084 nan 8.290 nan 0.000 0.464 247 A N 0.000 122.825 122.820 0.008 0.000 2.254 247 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 247 A CA 0.000 nan 52.037 nan 0.000 0.836 247 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486