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 1qd2_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 GVVTSNIALL 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 0.000 176.407 176.300 0.178 0.000 2.045 1 D CA 0.000 54.103 54.000 0.171 0.000 0.868 1 D CB 0.000 40.985 40.800 0.309 0.000 0.688 2 V N 0.761 120.788 119.914 0.188 0.000 2.680 2 V HA 0.811 4.928 4.120 -0.005 0.000 0.309 2 V C -0.230 176.043 176.094 0.299 0.000 1.052 2 V CA -0.435 62.005 62.300 0.233 0.000 0.908 2 V CB 2.018 33.974 31.823 0.221 0.000 1.001 2 V HN 0.544 nan 8.190 nan 0.000 0.431 3 S N 3.227 119.101 115.700 0.291 0.000 2.536 3 S HA 0.823 5.290 4.470 -0.005 0.000 0.298 3 S C -1.367 173.321 174.600 0.146 0.000 1.083 3 S CA -0.394 57.939 58.200 0.223 0.000 0.995 3 S CB 1.725 65.031 63.200 0.177 0.000 1.058 3 S HN 0.582 nan 8.310 nan 0.000 0.488 4 F N 2.516 122.315 119.950 -0.251 0.000 2.573 4 F HA 0.527 5.051 4.527 -0.005 0.000 0.316 4 F C -0.908 174.756 175.800 -0.227 0.000 1.148 4 F CA -0.796 56.954 58.000 -0.416 0.000 0.940 4 F CB 1.188 39.478 39.000 -1.183 0.000 1.214 4 F HN 0.482 nan 8.300 nan 0.000 0.448 5 R N 6.719 126.827 120.500 -0.654 0.000 2.387 5 R HA 0.398 4.735 4.340 -0.005 0.000 0.314 5 R C 0.200 176.029 176.300 -0.785 0.000 0.958 5 R CA -0.877 54.895 56.100 -0.545 0.000 0.846 5 R CB 1.889 32.033 30.300 -0.260 0.000 1.147 5 R HN 0.610 nan 8.270 nan 0.000 0.447 6 L N 1.057 121.931 121.223 -0.581 0.000 2.179 6 L HA 0.026 4.362 4.340 -0.005 0.000 0.208 6 L C 1.020 177.886 176.870 -0.007 0.000 1.096 6 L CA 1.346 55.947 54.840 -0.399 0.000 0.779 6 L CB -0.420 41.378 42.059 -0.436 0.000 0.922 6 L HN 0.545 nan 8.230 nan 0.000 0.443 7 S N 0.063 115.777 115.700 0.024 0.000 2.466 7 S HA 0.316 4.783 4.470 -0.005 0.000 0.286 7 S C 1.232 175.824 174.600 -0.014 0.000 1.221 7 S CA 0.604 58.846 58.200 0.070 0.000 1.091 7 S CB -0.212 63.005 63.200 0.028 0.000 0.956 7 S HN 0.683 nan 8.310 nan 0.000 0.501 8 G N 3.122 111.916 108.800 -0.010 0.000 2.141 8 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.242 8 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.242 8 G C 0.240 175.149 174.900 0.015 0.000 0.982 8 G CA -0.001 45.092 45.100 -0.012 0.000 0.662 8 G HN 1.356 nan 8.290 nan 0.000 0.527 9 A N 0.114 122.951 122.820 0.029 0.000 2.407 9 A HA 0.798 5.115 4.320 -0.005 0.000 0.248 9 A C 0.862 178.525 177.584 0.131 0.000 1.082 9 A CA 1.262 53.352 52.037 0.089 0.000 0.785 9 A CB 0.458 19.504 19.000 0.076 0.000 1.020 9 A HN 1.775 nan 8.150 nan 0.000 0.489 10 T N -1.394 113.265 114.554 0.174 0.000 2.888 10 T HA 0.488 4.835 4.350 -0.005 0.000 0.288 10 T C 1.073 175.883 174.700 0.182 0.000 1.063 10 T CA 0.079 62.262 62.100 0.139 0.000 1.010 10 T CB 1.114 70.043 68.868 0.102 0.000 1.214 10 T HN 0.377 nan 8.240 nan 0.000 0.533 11 S N 0.607 116.384 115.700 0.128 0.000 2.383 11 S HA -0.111 4.356 4.470 -0.005 0.000 0.229 11 S C 2.258 176.955 174.600 0.162 0.000 1.030 11 S CA 1.656 59.936 58.200 0.133 0.000 1.002 11 S CB -0.715 62.529 63.200 0.072 0.000 0.829 11 S HN 0.717 nan 8.310 nan 0.000 0.467 12 S N 1.543 117.320 115.700 0.127 0.000 2.368 12 S HA -0.099 4.368 4.470 -0.005 0.000 0.225 12 S C 2.311 176.995 174.600 0.140 0.000 1.030 12 S CA 1.362 59.628 58.200 0.109 0.000 0.999 12 S CB -0.360 62.889 63.200 0.083 0.000 0.844 12 S HN 0.776 nan 8.310 nan 0.000 0.459 13 S N 0.199 116.018 115.700 0.199 0.000 2.461 13 S HA -0.031 4.436 4.470 -0.005 0.000 0.228 13 S C 1.703 176.503 174.600 0.335 0.000 1.005 13 S CA 0.403 58.760 58.200 0.262 0.000 0.942 13 S CB -0.586 62.787 63.200 0.288 0.000 0.776 13 S HN 0.573 nan 8.310 nan 0.000 0.514 14 Y N 2.724 123.120 120.300 0.161 0.000 2.263 14 Y HA 0.204 4.752 4.550 -0.005 0.000 0.292 14 Y C 2.399 178.269 175.900 -0.049 0.000 1.130 14 Y CA 0.868 58.908 58.100 -0.099 0.000 1.179 14 Y CB -0.964 37.459 38.460 -0.062 0.000 0.998 14 Y HN 0.288 nan 8.280 nan 0.000 0.532 15 G N -0.452 108.346 108.800 -0.004 0.000 2.422 15 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.218 15 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.218 15 G C 1.708 176.544 174.900 -0.106 0.000 1.146 15 G CA 1.331 46.375 45.100 -0.092 0.000 0.769 15 G HN 0.353 nan 8.290 nan 0.000 0.547 16 V N 0.411 120.317 119.914 -0.013 0.000 2.407 16 V HA -0.121 3.996 4.120 -0.005 0.000 0.248 16 V C 2.283 178.382 176.094 0.009 0.000 1.055 16 V CA 1.833 64.143 62.300 0.017 0.000 1.049 16 V CB -0.567 31.307 31.823 0.084 0.000 0.662 16 V HN 0.493 nan 8.190 nan 0.000 0.455 17 F N 0.206 120.051 119.950 -0.174 0.000 2.113 17 F HA -0.175 4.349 4.527 -0.005 0.000 0.297 17 F C 2.196 177.822 175.800 -0.291 0.000 1.103 17 F CA 1.672 59.536 58.000 -0.227 0.000 1.248 17 F CB -0.001 38.735 39.000 -0.440 0.000 0.999 17 F HN 0.034 nan 8.300 nan 0.000 0.475 18 I N 0.226 120.324 120.570 -0.787 0.000 2.439 18 I HA -0.192 3.975 4.170 -0.005 0.000 0.251 18 I C 2.451 178.308 176.117 -0.434 0.000 1.139 18 I CA 1.007 61.825 61.300 -0.803 0.000 1.438 18 I CB -1.594 35.968 38.000 -0.729 0.000 1.085 18 I HN 0.185 nan 8.210 nan 0.000 0.427 19 S N 1.193 116.724 115.700 -0.282 0.000 2.356 19 S HA -0.188 4.278 4.470 -0.005 0.000 0.223 19 S C 1.745 176.264 174.600 -0.136 0.000 1.032 19 S CA 1.644 59.748 58.200 -0.160 0.000 1.005 19 S CB -0.515 62.629 63.200 -0.093 0.000 0.867 19 S HN 0.544 nan 8.310 nan 0.000 0.449 20 N N 0.869 119.495 118.700 -0.124 0.000 2.166 20 N HA -0.069 4.667 4.740 -0.005 0.000 0.186 20 N C 1.692 177.140 175.510 -0.103 0.000 1.019 20 N CA 0.806 53.817 53.050 -0.066 0.000 0.856 20 N CB -0.183 38.313 38.487 0.015 0.000 0.993 20 N HN 0.160 nan 8.380 nan 0.000 0.426 21 L N 1.805 122.891 121.223 -0.229 0.000 2.056 21 L HA -0.066 4.271 4.340 -0.005 0.000 0.207 21 L C 1.999 178.775 176.870 -0.157 0.000 1.078 21 L CA 1.499 56.203 54.840 -0.226 0.000 0.749 21 L CB -0.344 41.458 42.059 -0.428 0.000 0.901 21 L HN 0.007 nan 8.230 nan 0.000 0.433 22 R N -0.415 119.984 120.500 -0.169 0.000 2.081 22 R HA -0.145 4.192 4.340 -0.005 0.000 0.235 22 R C 2.238 178.498 176.300 -0.066 0.000 1.131 22 R CA 1.588 57.623 56.100 -0.109 0.000 0.960 22 R CB -0.313 29.922 30.300 -0.108 0.000 0.856 22 R HN 0.370 nan 8.270 nan 0.000 0.436 23 K N 0.162 120.524 120.400 -0.062 0.000 2.211 23 K HA -0.028 4.288 4.320 -0.005 0.000 0.203 23 K C 1.927 178.513 176.600 -0.023 0.000 1.050 23 K CA 1.049 57.315 56.287 -0.035 0.000 0.945 23 K CB 0.038 32.522 32.500 -0.027 0.000 0.732 23 K HN 0.148 nan 8.250 nan 0.000 0.451 24 A N 1.119 123.923 122.820 -0.027 0.000 2.119 24 A HA 0.016 4.333 4.320 -0.005 0.000 0.217 24 A C 0.851 178.426 177.584 -0.015 0.000 1.153 24 A CA 0.457 52.487 52.037 -0.012 0.000 0.692 24 A CB -0.251 18.747 19.000 -0.004 0.000 0.799 24 A HN 0.114 nan 8.150 nan 0.000 0.458 25 L N 1.186 122.396 121.223 -0.022 0.000 2.265 25 L HA 0.330 4.667 4.340 -0.005 0.000 0.288 25 L C -2.520 174.341 176.870 -0.015 0.000 1.058 25 L CA -2.035 52.795 54.840 -0.016 0.000 0.809 25 L CB 0.730 42.783 42.059 -0.011 0.000 1.179 25 L HN -0.003 nan 8.230 nan 0.000 0.429 26 P HA 0.115 nan 4.420 nan 0.000 0.271 26 P C -1.191 176.099 177.300 -0.016 0.000 1.216 26 P CA -0.303 62.785 63.100 -0.021 0.000 0.771 26 P CB 0.443 32.124 31.700 -0.032 0.000 0.864 27 N N 1.690 120.381 118.700 -0.015 0.000 2.238 27 N HA 0.154 4.891 4.740 -0.005 0.000 0.302 27 N C 0.201 175.700 175.510 -0.020 0.000 1.072 27 N CA -0.700 52.341 53.050 -0.014 0.000 0.792 27 N CB 2.203 40.685 38.487 -0.008 0.000 1.425 27 N HN 0.293 nan 8.380 nan 0.000 0.478 28 E N 1.564 121.750 120.200 -0.023 0.000 2.007 28 E HA -0.089 4.258 4.350 -0.005 0.000 0.194 28 E C 0.059 176.643 176.600 -0.027 0.000 0.999 28 E CA 1.107 57.491 56.400 -0.027 0.000 0.811 28 E CB 0.070 29.751 29.700 -0.031 0.000 0.762 28 E HN 0.594 nan 8.360 nan 0.000 0.450 29 R N -0.191 120.291 120.500 -0.029 0.000 2.922 29 R HA 0.446 4.783 4.340 -0.005 0.000 0.256 29 R C -0.755 175.528 176.300 -0.029 0.000 1.138 29 R CA -0.716 55.364 56.100 -0.033 0.000 0.995 29 R CB 1.440 31.714 30.300 -0.043 0.000 1.226 29 R HN -0.160 nan 8.270 nan 0.000 0.481 30 K N 0.917 121.297 120.400 -0.035 0.000 2.221 30 K HA 0.492 4.809 4.320 -0.005 0.000 0.258 30 K C -0.996 175.567 176.600 -0.062 0.000 0.944 30 K CA -0.456 55.813 56.287 -0.030 0.000 0.823 30 K CB 1.431 33.919 32.500 -0.021 0.000 1.113 30 K HN 0.259 nan 8.250 nan 0.000 0.431 31 L N 4.084 125.280 121.223 -0.046 0.000 2.325 31 L HA 0.344 4.681 4.340 -0.005 0.000 0.281 31 L C -0.618 176.253 176.870 0.001 0.000 1.004 31 L CA -0.792 53.977 54.840 -0.118 0.000 0.823 31 L CB 0.703 42.735 42.059 -0.045 0.000 1.236 31 L HN 0.718 nan 8.230 nan 0.000 0.415 32 Y N 1.757 122.066 120.300 0.014 0.000 3.491 32 Y HA -0.323 4.226 4.550 -0.003 0.000 0.215 32 Y C 0.934 176.846 175.900 0.019 0.000 1.219 32 Y CA 0.886 58.998 58.100 0.021 0.000 1.485 32 Y CB -1.595 36.885 38.460 0.034 0.000 1.450 32 Y HN 0.871 nan 8.280 nan 0.000 0.603 33 D N -0.942 119.501 120.400 0.072 0.000 3.076 33 D HA -0.221 4.416 4.640 -0.005 0.000 0.218 33 D C -0.479 175.856 176.300 0.057 0.000 1.156 33 D CA 1.471 55.503 54.000 0.053 0.000 0.921 33 D CB -0.991 39.845 40.800 0.059 0.000 1.113 33 D HN 0.589 nan 8.370 nan 0.000 0.418 34 I N 0.103 120.716 120.570 0.071 0.000 2.378 34 I HA 0.381 4.548 4.170 -0.005 0.000 0.291 34 I C -2.078 174.061 176.117 0.037 0.000 0.992 34 I CA -2.218 59.119 61.300 0.061 0.000 1.154 34 I CB 1.811 39.863 38.000 0.086 0.000 1.315 34 I HN -0.219 nan 8.210 nan 0.000 0.448 35 P HA -0.022 nan 4.420 nan 0.000 0.261 35 P C -0.716 176.595 177.300 0.018 0.000 1.183 35 P CA -0.127 62.983 63.100 0.016 0.000 0.761 35 P CB 0.389 32.097 31.700 0.014 0.000 0.785 36 L N 5.805 127.028 121.223 0.000 0.000 2.260 36 L HA 0.251 4.588 4.340 -0.005 0.000 0.289 36 L C -0.527 176.337 176.870 -0.010 0.000 1.057 36 L CA -0.159 54.673 54.840 -0.013 0.000 0.811 36 L CB -0.153 41.889 42.059 -0.029 0.000 1.184 36 L HN 0.215 nan 8.230 nan 0.000 0.429 37 L N 5.094 126.317 121.223 0.001 0.000 2.452 37 L HA 0.315 4.652 4.340 -0.005 0.000 0.267 37 L C 0.765 177.625 176.870 -0.017 0.000 1.188 37 L CA -0.702 54.144 54.840 0.010 0.000 0.821 37 L CB 0.075 42.169 42.059 0.058 0.000 1.102 37 L HN 0.576 nan 8.230 nan 0.000 0.470 38 R N 0.862 121.349 120.500 -0.021 0.000 2.738 38 R HA 0.036 4.373 4.340 -0.005 0.000 0.268 38 R C 1.175 177.451 176.300 -0.040 0.000 1.062 38 R CA 0.293 56.372 56.100 -0.035 0.000 1.158 38 R CB 0.402 30.676 30.300 -0.043 0.000 1.046 38 R HN 0.826 nan 8.270 nan 0.000 0.493 39 S N -0.703 114.969 115.700 -0.046 0.000 2.421 39 S HA 0.010 4.477 4.470 -0.005 0.000 0.224 39 S C 0.811 175.379 174.600 -0.052 0.000 1.035 39 S CA 0.138 58.308 58.200 -0.049 0.000 0.953 39 S CB 0.354 63.525 63.200 -0.048 0.000 0.810 39 S HN 0.509 nan 8.310 nan 0.000 0.497 40 S N -0.242 115.424 115.700 -0.057 0.000 2.546 40 S HA 0.721 5.188 4.470 -0.005 0.000 0.272 40 S C -1.594 172.959 174.600 -0.079 0.000 1.140 40 S CA -0.847 57.314 58.200 -0.066 0.000 0.920 40 S CB 1.104 64.272 63.200 -0.054 0.000 1.083 40 S HN 0.412 nan 8.310 nan 0.000 0.476 41 L N 3.905 125.063 121.223 -0.109 0.000 2.409 41 L HA 0.576 4.912 4.340 -0.005 0.000 0.262 41 L C -2.382 174.393 176.870 -0.159 0.000 0.992 41 L CA -2.372 52.391 54.840 -0.128 0.000 0.817 41 L CB 2.510 44.476 42.059 -0.154 0.000 1.350 41 L HN 0.485 nan 8.230 nan 0.000 0.411 42 P HA 0.042 nan 4.420 nan 0.000 0.268 42 P C 0.754 177.878 177.300 -0.293 0.000 1.208 42 P CA -0.101 62.902 63.100 -0.162 0.000 0.777 42 P CB 0.683 32.320 31.700 -0.106 0.000 0.875 43 G N 0.891 109.426 108.800 -0.443 0.000 2.475 43 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.220 43 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.220 43 G C 1.624 176.110 174.900 -0.690 0.000 1.125 43 G CA 1.139 45.655 45.100 -0.974 0.000 0.755 43 G HN 0.595 nan 8.290 nan 0.000 0.565 44 S N -0.357 115.146 115.700 -0.328 0.000 2.481 44 S HA -0.026 4.441 4.470 -0.005 0.000 0.231 44 S C 2.054 176.604 174.600 -0.083 0.000 0.996 44 S CA 1.427 59.574 58.200 -0.088 0.000 0.942 44 S CB -0.129 63.067 63.200 -0.008 0.000 0.768 44 S HN 0.572 nan 8.310 nan 0.000 0.520 45 Q N -0.671 119.038 119.800 -0.152 0.000 2.217 45 Q HA 0.308 4.645 4.340 -0.005 0.000 0.217 45 Q C 1.903 177.780 176.000 -0.206 0.000 0.844 45 Q CA -0.232 55.493 55.803 -0.130 0.000 0.957 45 Q CB 0.265 28.939 28.738 -0.107 0.000 1.127 45 Q HN 0.443 nan 8.270 nan 0.000 0.503 46 R N -0.125 120.148 120.500 -0.378 0.000 2.210 46 R HA 0.058 4.395 4.340 -0.005 0.000 0.203 46 R C -0.382 175.468 176.300 -0.751 0.000 1.010 46 R CA 0.540 56.262 56.100 -0.629 0.000 1.008 46 R CB 0.568 30.301 30.300 -0.946 0.000 0.923 46 R HN 0.025 nan 8.270 nan 0.000 0.469 47 Y N -0.598 119.668 120.300 -0.057 0.000 2.429 47 Y HA 0.589 5.137 4.550 -0.004 0.000 0.342 47 Y C -0.060 175.830 175.900 -0.017 0.000 1.004 47 Y CA -1.200 56.885 58.100 -0.026 0.000 1.075 47 Y CB 1.921 40.363 38.460 -0.031 0.000 1.214 47 Y HN -0.061 nan 8.280 nan 0.000 0.455 48 A N 3.536 126.430 122.820 0.124 0.000 2.355 48 A HA 0.860 5.177 4.320 -0.005 0.000 0.324 48 A C -1.409 176.220 177.584 0.074 0.000 1.117 48 A CA -0.827 51.257 52.037 0.080 0.000 0.785 48 A CB 0.981 20.011 19.000 0.050 0.000 1.254 48 A HN 0.771 nan 8.150 nan 0.000 0.453 49 L N 2.178 123.426 121.223 0.042 0.000 2.296 49 L HA 0.511 4.848 4.340 -0.005 0.000 0.286 49 L C -0.890 175.917 176.870 -0.105 0.000 1.023 49 L CA -0.290 54.535 54.840 -0.026 0.000 0.812 49 L CB 1.437 43.479 42.059 -0.028 0.000 1.223 49 L HN 0.576 nan 8.230 nan 0.000 0.421 50 I N 2.270 122.778 120.570 -0.103 0.000 2.378 50 I HA 0.268 4.435 4.170 -0.005 0.000 0.291 50 I C -0.570 175.429 176.117 -0.197 0.000 0.992 50 I CA -0.522 60.756 61.300 -0.037 0.000 1.154 50 I CB 1.344 39.431 38.000 0.146 0.000 1.315 50 I HN 0.530 nan 8.210 nan 0.000 0.448 51 H N 6.417 125.577 119.070 0.149 0.000 2.519 51 H HA 0.594 5.147 4.556 -0.005 0.000 0.316 51 H C -0.873 174.475 175.328 0.035 0.000 1.065 51 H CA -0.422 55.683 56.048 0.095 0.000 1.264 51 H CB 1.158 30.967 29.762 0.079 0.000 1.413 51 H HN 0.360 nan 8.280 nan 0.000 0.465 52 L N 3.373 124.653 121.223 0.096 0.000 2.356 52 L HA 0.444 4.781 4.340 -0.005 0.000 0.277 52 L C -0.425 176.411 176.870 -0.056 0.000 0.996 52 L CA -0.550 54.285 54.840 -0.007 0.000 0.822 52 L CB 1.975 44.031 42.059 -0.006 0.000 1.256 52 L HN 0.627 nan 8.230 nan 0.000 0.413 53 T N 1.510 115.982 114.554 -0.137 0.000 2.809 53 T HA 0.320 4.667 4.350 -0.005 0.000 0.284 53 T C -0.150 174.406 174.700 -0.241 0.000 0.992 53 T CA -0.841 61.156 62.100 -0.172 0.000 0.957 53 T CB 1.251 70.033 68.868 -0.144 0.000 0.942 53 T HN 0.638 nan 8.240 nan 0.000 0.439 54 N N 1.785 120.333 118.700 -0.253 0.000 2.374 54 N HA 0.152 4.889 4.740 -0.005 0.000 0.284 54 N C 0.806 176.195 175.510 -0.202 0.000 1.280 54 N CA -0.568 52.295 53.050 -0.311 0.000 0.963 54 N CB 0.148 38.452 38.487 -0.305 0.000 1.141 54 N HN 0.603 nan 8.380 nan 0.000 0.565 55 Y N -1.881 118.347 120.300 -0.120 0.000 2.274 55 Y HA -0.019 4.528 4.550 -0.005 0.000 0.290 55 Y C 2.033 177.878 175.900 -0.092 0.000 1.145 55 Y CA 0.776 58.816 58.100 -0.100 0.000 1.203 55 Y CB -0.047 38.370 38.460 -0.073 0.000 0.984 55 Y HN 0.641 nan 8.280 nan 0.000 0.533 56 A N -0.644 122.196 122.820 0.033 0.000 2.302 56 A HA 0.004 4.321 4.320 -0.005 0.000 0.219 56 A C 0.546 178.088 177.584 -0.071 0.000 1.243 56 A CA 0.378 52.409 52.037 -0.009 0.000 0.856 56 A CB -0.357 18.641 19.000 -0.004 0.000 0.893 56 A HN 0.511 nan 8.150 nan 0.000 0.491 57 D N -0.213 120.129 120.400 -0.096 0.000 2.870 57 D HA -0.123 4.514 4.640 -0.005 0.000 0.228 57 D C -0.541 175.636 176.300 -0.205 0.000 1.147 57 D CA 0.997 54.924 54.000 -0.122 0.000 0.757 57 D CB -0.760 39.997 40.800 -0.072 0.000 1.091 57 D HN 0.755 nan 8.370 nan 0.000 0.429 58 E N 0.158 120.148 120.200 -0.350 0.000 2.174 58 E HA 0.366 4.713 4.350 -0.005 0.000 0.282 58 E C -0.281 175.996 176.600 -0.539 0.000 0.992 58 E CA -0.109 55.855 56.400 -0.727 0.000 0.803 58 E CB 1.425 30.412 29.700 -1.188 0.000 1.090 58 E HN -0.046 nan 8.360 nan 0.000 0.396 59 T N 3.626 117.983 114.554 -0.330 0.000 2.807 59 T HA 0.516 4.863 4.350 -0.005 0.000 0.279 59 T C 0.010 174.805 174.700 0.158 0.000 0.993 59 T CA -0.678 61.393 62.100 -0.048 0.000 0.970 59 T CB 0.397 69.280 68.868 0.024 0.000 0.950 59 T HN 0.404 nan 8.240 nan 0.000 0.441 60 I N -0.614 120.034 120.570 0.129 0.000 2.648 60 I HA 0.813 4.980 4.170 -0.005 0.000 0.304 60 I C -0.354 175.853 176.117 0.150 0.000 1.009 60 I CA -0.791 60.614 61.300 0.175 0.000 1.114 60 I CB 2.124 40.210 38.000 0.143 0.000 1.293 60 I HN 0.345 nan 8.210 nan 0.000 0.449 61 S N 3.645 119.426 115.700 0.135 0.000 2.449 61 S HA 0.605 5.072 4.470 -0.005 0.000 0.310 61 S C -0.374 174.349 174.600 0.204 0.000 1.096 61 S CA -0.600 57.681 58.200 0.135 0.000 1.095 61 S CB 1.701 65.038 63.200 0.228 0.000 1.007 61 S HN 0.448 nan 8.310 nan 0.000 0.474 62 V N 2.743 122.774 119.914 0.194 0.000 2.417 62 V HA 0.668 4.785 4.120 -0.005 0.000 0.291 62 V C 0.192 176.434 176.094 0.245 0.000 1.024 62 V CA -0.863 61.588 62.300 0.252 0.000 0.861 62 V CB 1.360 33.278 31.823 0.157 0.000 0.985 62 V HN 0.964 nan 8.190 nan 0.000 0.436 63 A N 6.645 129.632 122.820 0.279 0.000 2.276 63 A HA 0.811 5.128 4.320 -0.005 0.000 0.300 63 A C -0.353 177.343 177.584 0.187 0.000 1.235 63 A CA -0.327 51.779 52.037 0.115 0.000 0.867 63 A CB 0.044 18.975 19.000 -0.115 0.000 1.137 63 A HN 0.987 nan 8.150 nan 0.000 0.527 64 I N -0.185 120.500 120.570 0.192 0.000 2.493 64 I HA 0.494 4.661 4.170 -0.005 0.000 0.298 64 I C -0.433 175.846 176.117 0.269 0.000 0.998 64 I CA -0.802 60.627 61.300 0.215 0.000 1.137 64 I CB 1.811 39.889 38.000 0.130 0.000 1.310 64 I HN 0.418 nan 8.210 nan 0.000 0.445 65 D N 5.004 125.577 120.400 0.288 0.000 2.339 65 D HA 0.068 4.705 4.640 -0.005 0.000 0.256 65 D C 1.191 177.532 176.300 0.068 0.000 1.214 65 D CA -0.208 53.884 54.000 0.153 0.000 0.877 65 D CB 1.807 42.734 40.800 0.213 0.000 1.111 65 D HN 0.601 nan 8.370 nan 0.000 0.478 66 V N 2.090 121.984 119.914 -0.033 0.000 3.305 66 V HA -0.089 4.028 4.120 -0.005 0.000 0.269 66 V C 1.780 177.877 176.094 0.005 0.000 1.157 66 V CA 1.690 63.981 62.300 -0.014 0.000 1.157 66 V CB -1.124 30.669 31.823 -0.049 0.000 0.772 66 V HN 0.649 nan 8.190 nan 0.000 0.498 67 T N -0.894 113.659 114.554 -0.002 0.000 3.054 67 T HA 0.003 4.349 4.350 -0.005 0.000 0.259 67 T C 1.270 176.038 174.700 0.113 0.000 1.092 67 T CA 1.143 63.255 62.100 0.021 0.000 1.121 67 T CB -0.684 68.168 68.868 -0.026 0.000 0.912 67 T HN 0.841 nan 8.240 nan 0.000 0.489 68 N N 0.225 119.037 118.700 0.188 0.000 2.167 68 N HA 0.235 4.971 4.740 -0.005 0.000 0.234 68 N C 0.039 175.809 175.510 0.433 0.000 1.312 68 N CA -0.024 53.255 53.050 0.382 0.000 0.861 68 N CB 0.986 39.663 38.487 0.317 0.000 1.217 68 N HN 0.146 nan 8.380 nan 0.000 0.504 69 V N -0.326 119.721 119.914 0.222 0.000 3.292 69 V HA -0.311 3.806 4.120 -0.005 0.000 0.184 69 V C -0.549 175.573 176.094 0.047 0.000 0.459 69 V CA 1.146 63.486 62.300 0.066 0.000 1.088 69 V CB -3.127 28.629 31.823 -0.112 0.000 1.239 69 V HN 0.406 nan 8.190 nan 0.000 1.148 70 Y N -0.206 120.131 120.300 0.061 0.000 2.402 70 Y HA 0.480 5.026 4.550 -0.005 0.000 0.333 70 Y C 1.000 176.986 175.900 0.143 0.000 1.076 70 Y CA -0.809 57.340 58.100 0.081 0.000 1.299 70 Y CB 0.605 39.121 38.460 0.094 0.000 1.197 70 Y HN 0.262 nan 8.280 nan 0.000 0.517 71 I N 5.472 126.150 120.570 0.179 0.000 2.581 71 I HA -0.114 4.053 4.170 -0.005 0.000 0.285 71 I C 1.005 177.398 176.117 0.460 0.000 1.129 71 I CA 0.229 61.699 61.300 0.283 0.000 1.397 71 I CB 0.660 38.812 38.000 0.254 0.000 1.399 71 I HN 0.731 nan 8.210 nan 0.000 0.537 72 M N 4.530 124.370 119.600 0.401 0.000 2.357 72 M HA 0.238 4.715 4.480 -0.005 0.000 0.266 72 M C 0.939 177.454 176.300 0.357 0.000 1.095 72 M CA 0.477 56.047 55.300 0.450 0.000 1.156 72 M CB -0.298 32.515 32.600 0.355 0.000 1.365 72 M HN 0.787 nan 8.290 nan 0.000 0.447 73 G N -0.602 108.287 108.800 0.148 0.000 2.325 73 G HA2 0.394 4.351 3.960 -0.005 0.000 0.295 73 G HA3 0.394 4.351 3.960 -0.005 0.000 0.295 73 G C -2.196 172.740 174.900 0.060 0.000 1.274 73 G CA -0.626 44.390 45.100 -0.140 0.000 0.857 73 G HN 0.325 nan 8.290 nan 0.000 0.499 74 Y N -1.214 118.944 120.300 -0.237 0.000 2.625 74 Y HA 0.889 5.436 4.550 -0.005 0.000 0.338 74 Y C -0.655 174.932 175.900 -0.523 0.000 1.123 74 Y CA -1.453 56.525 58.100 -0.204 0.000 1.046 74 Y CB 1.739 40.113 38.460 -0.144 0.000 1.299 74 Y HN 0.689 nan 8.280 nan 0.000 0.464 75 R N 1.994 122.051 120.500 -0.738 0.000 2.562 75 R HA 0.869 5.206 4.340 -0.005 0.000 0.298 75 R C -1.737 174.424 176.300 -0.231 0.000 0.961 75 R CA -0.932 54.696 56.100 -0.788 0.000 0.881 75 R CB 1.708 31.273 30.300 -1.225 0.000 1.159 75 R HN 1.044 nan 8.270 nan 0.000 0.450 76 A N 3.264 125.975 122.820 -0.182 0.000 2.410 76 A HA 0.598 4.915 4.320 -0.005 0.000 0.289 76 A C 0.468 177.884 177.584 -0.280 0.000 1.200 76 A CA 0.097 52.041 52.037 -0.154 0.000 0.751 76 A CB 0.994 19.900 19.000 -0.157 0.000 1.161 76 A HN 1.073 nan 8.150 nan 0.000 0.459 77 G N 2.625 111.305 108.800 -0.201 0.000 2.557 77 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.292 77 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.292 77 G C 0.674 175.488 174.900 -0.142 0.000 1.162 77 G CA 0.978 45.981 45.100 -0.161 0.000 0.964 77 G HN 1.336 nan 8.290 nan 0.000 0.541 78 D N 0.700 121.009 120.400 -0.152 0.000 2.363 78 D HA 0.226 4.863 4.640 -0.005 0.000 0.214 78 D C 0.535 176.718 176.300 -0.194 0.000 1.093 78 D CA 1.120 55.039 54.000 -0.135 0.000 0.837 78 D CB 0.192 40.933 40.800 -0.098 0.000 0.948 78 D HN 0.440 nan 8.370 nan 0.000 0.507 79 T N 0.640 115.029 114.554 -0.274 0.000 2.824 79 T HA 0.425 4.771 4.350 -0.005 0.000 0.282 79 T C -0.222 174.104 174.700 -0.624 0.000 0.993 79 T CA -0.672 61.167 62.100 -0.436 0.000 0.967 79 T CB 1.852 70.422 68.868 -0.496 0.000 0.960 79 T HN 0.156 nan 8.240 nan 0.000 0.441 80 S N 2.325 117.627 115.700 -0.663 0.000 2.608 80 S HA 0.748 5.215 4.470 -0.005 0.000 0.291 80 S C -1.355 172.632 174.600 -1.022 0.000 1.146 80 S CA -0.775 56.982 58.200 -0.738 0.000 1.043 80 S CB 0.651 63.669 63.200 -0.303 0.000 1.037 80 S HN 0.591 nan 8.310 nan 0.000 0.520 81 Y N 0.570 120.332 120.300 -0.896 0.000 2.361 81 Y HA 0.658 5.205 4.550 -0.005 0.000 0.337 81 Y C -0.837 174.579 175.900 -0.806 0.000 0.965 81 Y CA -1.011 56.615 58.100 -0.790 0.000 1.091 81 Y CB 1.368 39.194 38.460 -1.056 0.000 1.182 81 Y HN 0.673 nan 8.280 nan 0.000 0.450 82 F N 1.991 121.853 119.950 -0.146 0.000 2.563 82 F HA 0.534 5.058 4.527 -0.005 0.000 0.316 82 F C -0.373 175.399 175.800 -0.046 0.000 1.076 82 F CA -1.276 56.679 58.000 -0.075 0.000 0.921 82 F CB 1.298 40.288 39.000 -0.016 0.000 1.209 82 F HN 0.314 nan 8.300 nan 0.000 0.462 83 F N 0.837 120.945 119.950 0.263 0.000 2.496 83 F HA 0.043 4.567 4.527 -0.006 0.000 0.344 83 F C 0.987 176.879 175.800 0.153 0.000 1.155 83 F CA -0.086 58.034 58.000 0.199 0.000 1.302 83 F CB 0.379 39.520 39.000 0.235 0.000 1.159 83 F HN 0.447 nan 8.300 nan 0.000 0.595 84 N N 2.740 121.631 118.700 0.318 0.000 2.895 84 N HA 0.086 4.823 4.740 -0.005 0.000 0.277 84 N C -1.242 174.367 175.510 0.164 0.000 1.185 84 N CA -0.174 52.984 53.050 0.179 0.000 1.106 84 N CB -0.201 38.355 38.487 0.115 0.000 1.422 84 N HN 0.606 nan 8.380 nan 0.000 0.521 85 E N -0.421 119.876 120.200 0.163 0.000 2.430 85 E HA 0.410 4.757 4.350 -0.005 0.000 0.279 85 E C -0.111 176.543 176.600 0.090 0.000 1.003 85 E CA -1.082 55.387 56.400 0.114 0.000 0.801 85 E CB 0.544 30.311 29.700 0.113 0.000 1.313 85 E HN 0.073 nan 8.360 nan 0.000 0.459 86 A N 1.304 124.160 122.820 0.059 0.000 1.877 86 A HA -0.209 4.108 4.320 -0.005 0.000 0.216 86 A C 2.186 179.804 177.584 0.056 0.000 1.186 86 A CA 2.498 54.560 52.037 0.042 0.000 0.620 86 A CB -1.147 17.869 19.000 0.027 0.000 0.822 86 A HN 0.709 nan 8.150 nan 0.000 0.443 87 S N -0.007 115.736 115.700 0.073 0.000 2.399 87 S HA 0.088 4.555 4.470 -0.005 0.000 0.231 87 S C 1.966 176.654 174.600 0.147 0.000 1.022 87 S CA 1.226 59.490 58.200 0.107 0.000 0.983 87 S CB -0.504 62.751 63.200 0.093 0.000 0.803 87 S HN 0.864 nan 8.310 nan 0.000 0.480 88 A N 1.554 124.471 122.820 0.160 0.000 1.970 88 A HA 0.098 4.415 4.320 -0.005 0.000 0.216 88 A C 2.329 179.899 177.584 -0.024 0.000 1.170 88 A CA 1.504 53.657 52.037 0.194 0.000 0.645 88 A CB -1.243 17.968 19.000 0.353 0.000 0.816 88 A HN 0.530 nan 8.150 nan 0.000 0.447 89 T N -0.235 114.297 114.554 -0.036 0.000 2.821 89 T HA -0.102 4.245 4.350 -0.005 0.000 0.267 89 T C 1.872 176.489 174.700 -0.139 0.000 1.046 89 T CA 1.622 63.641 62.100 -0.134 0.000 1.139 89 T CB -0.136 68.695 68.868 -0.062 0.000 0.871 89 T HN 0.626 nan 8.240 nan 0.000 0.454 90 E N 1.865 122.048 120.200 -0.028 0.000 2.077 90 E HA -0.024 4.323 4.350 -0.005 0.000 0.193 90 E C 2.234 178.875 176.600 0.068 0.000 0.989 90 E CA 1.366 57.800 56.400 0.057 0.000 0.800 90 E CB -0.591 29.195 29.700 0.143 0.000 0.746 90 E HN 0.409 nan 8.360 nan 0.000 0.452 91 A N 0.759 123.552 122.820 -0.044 0.000 1.940 91 A HA -0.067 4.250 4.320 -0.005 0.000 0.219 91 A C 2.375 179.722 177.584 -0.395 0.000 1.176 91 A CA 1.943 53.760 52.037 -0.368 0.000 0.631 91 A CB -0.945 17.878 19.000 -0.296 0.000 0.814 91 A HN 0.393 nan 8.150 nan 0.000 0.446 92 A N -0.534 121.948 122.820 -0.563 0.000 2.209 92 A HA -0.015 4.302 4.320 -0.005 0.000 0.212 92 A C 1.862 179.190 177.584 -0.425 0.000 1.158 92 A CA 1.299 52.868 52.037 -0.780 0.000 0.742 92 A CB -0.336 17.927 19.000 -1.228 0.000 0.790 92 A HN 0.581 nan 8.150 nan 0.000 0.472 93 K N -1.888 118.277 120.400 -0.392 0.000 2.365 93 K HA 0.020 4.337 4.320 -0.005 0.000 0.197 93 K C 0.654 176.846 176.600 -0.681 0.000 1.042 93 K CA 1.017 56.987 56.287 -0.529 0.000 0.987 93 K CB -0.022 32.081 32.500 -0.662 0.000 0.779 93 K HN 0.671 nan 8.250 nan 0.000 0.484 94 Y N -0.510 119.700 120.300 -0.150 0.000 2.589 94 Y HA 0.079 4.627 4.550 -0.004 0.000 0.271 94 Y C 0.806 176.629 175.900 -0.127 0.000 1.107 94 Y CA -0.779 57.268 58.100 -0.088 0.000 1.273 94 Y CB 0.597 39.065 38.460 0.013 0.000 1.266 94 Y HN -0.219 nan 8.280 nan 0.000 0.504 95 V N -3.883 115.952 119.914 -0.131 0.000 2.850 95 V HA 0.437 4.554 4.120 -0.005 0.000 0.315 95 V C -0.004 176.017 176.094 -0.121 0.000 1.064 95 V CA -1.614 60.517 62.300 -0.282 0.000 0.979 95 V CB 1.075 32.475 31.823 -0.705 0.000 1.039 95 V HN 0.294 nan 8.190 nan 0.000 0.452 96 F N -0.297 119.708 119.950 0.092 0.000 3.090 96 F HA -0.181 4.344 4.527 -0.004 0.000 0.282 96 F C 1.389 177.213 175.800 0.039 0.000 0.923 96 F CA 1.022 59.062 58.000 0.067 0.000 0.977 96 F CB -2.102 36.936 39.000 0.064 0.000 0.954 96 F HN 0.746 nan 8.300 nan 0.000 0.695 97 K N 0.679 121.164 120.400 0.142 0.000 2.283 97 K HA -0.133 4.184 4.320 -0.005 0.000 0.202 97 K C 1.569 178.195 176.600 0.043 0.000 1.048 97 K CA 1.490 57.810 56.287 0.054 0.000 0.948 97 K CB -0.117 32.386 32.500 0.006 0.000 0.742 97 K HN 0.614 nan 8.250 nan 0.000 0.458 98 D N -0.148 120.290 120.400 0.064 0.000 2.342 98 D HA 0.027 4.664 4.640 -0.005 0.000 0.221 98 D C 0.112 176.424 176.300 0.020 0.000 1.101 98 D CA -0.173 53.848 54.000 0.035 0.000 0.837 98 D CB 0.005 40.828 40.800 0.039 0.000 0.938 98 D HN -0.120 nan 8.370 nan 0.000 0.508 99 A N 0.765 123.602 122.820 0.027 0.000 2.477 99 A HA 0.245 4.562 4.320 -0.005 0.000 0.246 99 A C 1.392 178.944 177.584 -0.053 0.000 1.078 99 A CA -0.276 51.740 52.037 -0.034 0.000 0.770 99 A CB 0.393 19.357 19.000 -0.059 0.000 1.011 99 A HN 0.161 nan 8.150 nan 0.000 0.494 100 M N 1.252 120.806 119.600 -0.076 0.000 2.236 100 M HA -0.014 4.462 4.480 -0.005 0.000 0.266 100 M C 0.827 177.071 176.300 -0.092 0.000 1.070 100 M CA 1.335 56.592 55.300 -0.072 0.000 1.137 100 M CB -0.054 32.506 32.600 -0.067 0.000 1.378 100 M HN 0.658 nan 8.290 nan 0.000 0.426 101 R N 0.864 121.281 120.500 -0.137 0.000 2.589 101 R HA 0.441 4.778 4.340 -0.005 0.000 0.293 101 R C -0.583 175.584 176.300 -0.222 0.000 0.963 101 R CA -0.517 55.480 56.100 -0.171 0.000 0.905 101 R CB 2.117 32.296 30.300 -0.202 0.000 1.144 101 R HN -0.027 nan 8.270 nan 0.000 0.459 102 K N 2.550 122.839 120.400 -0.186 0.000 2.413 102 K HA 0.342 4.659 4.320 -0.005 0.000 0.257 102 K C -1.233 175.239 176.600 -0.214 0.000 0.946 102 K CA -0.540 55.640 56.287 -0.178 0.000 0.823 102 K CB 1.708 34.185 32.500 -0.038 0.000 1.109 102 K HN 0.293 nan 8.250 nan 0.000 0.427 103 V N 3.243 122.946 119.914 -0.352 0.000 2.435 103 V HA 0.273 4.390 4.120 -0.005 0.000 0.290 103 V C -0.238 175.771 176.094 -0.141 0.000 1.030 103 V CA -0.703 61.423 62.300 -0.289 0.000 0.881 103 V CB 1.751 33.299 31.823 -0.459 0.000 0.983 103 V HN 0.799 nan 8.190 nan 0.000 0.445 104 T N 6.641 121.158 114.554 -0.061 0.000 2.733 104 T HA 0.500 4.847 4.350 -0.005 0.000 0.294 104 T C 0.094 174.769 174.700 -0.042 0.000 0.956 104 T CA -0.240 61.857 62.100 -0.005 0.000 0.987 104 T CB 0.288 69.162 68.868 0.010 0.000 0.920 104 T HN 0.346 nan 8.240 nan 0.000 0.470 105 L N 5.782 126.961 121.223 -0.073 0.000 2.483 105 L HA 0.199 4.536 4.340 -0.005 0.000 0.276 105 L C -0.982 175.718 176.870 -0.282 0.000 1.213 105 L CA -1.601 53.107 54.840 -0.220 0.000 0.843 105 L CB 0.363 42.239 42.059 -0.304 0.000 1.107 105 L HN 0.420 nan 8.230 nan 0.000 0.487 106 P HA 0.020 nan 4.420 nan 0.000 0.258 106 P C -1.262 176.001 177.300 -0.061 0.000 1.403 106 P CA 0.493 63.492 63.100 -0.169 0.000 0.826 106 P CB -0.186 31.489 31.700 -0.042 0.000 1.414 107 Y N -2.942 117.481 120.300 0.204 0.000 2.625 107 Y HA 0.576 5.122 4.550 -0.005 0.000 0.338 107 Y C 0.292 176.330 175.900 0.231 0.000 1.123 107 Y CA -2.019 56.194 58.100 0.188 0.000 1.046 107 Y CB 0.008 38.574 38.460 0.178 0.000 1.299 107 Y HN -0.203 nan 8.280 nan 0.000 0.464 108 S N -0.522 115.371 115.700 0.322 0.000 2.634 108 S HA 0.518 4.985 4.470 -0.005 0.000 0.261 108 S C 0.871 175.370 174.600 -0.168 0.000 1.271 108 S CA -0.166 58.116 58.200 0.138 0.000 0.985 108 S CB 0.901 64.138 63.200 0.061 0.000 0.968 108 S HN 1.405 nan 8.310 nan 0.000 0.568 109 G N 0.149 108.548 108.800 -0.667 0.000 3.383 109 G HA2 0.181 4.138 3.960 -0.005 0.000 0.251 109 G HA3 0.181 4.138 3.960 -0.005 0.000 0.251 109 G C 0.147 174.746 174.900 -0.501 0.000 1.203 109 G CA -0.545 43.803 45.100 -1.254 0.000 0.852 109 G HN 0.919 nan 8.290 nan 0.000 0.531 110 N N -1.902 116.653 118.700 -0.243 0.000 2.508 110 N HA 0.269 5.005 4.740 -0.005 0.000 0.285 110 N C 0.653 176.107 175.510 -0.094 0.000 1.144 110 N CA -0.812 52.142 53.050 -0.159 0.000 0.978 110 N CB 1.013 39.484 38.487 -0.028 0.000 1.180 110 N HN -0.071 nan 8.380 nan 0.000 0.484 111 Y N -0.074 120.212 120.300 -0.023 0.000 2.224 111 Y HA -0.092 4.455 4.550 -0.005 0.000 0.289 111 Y C 1.919 177.800 175.900 -0.032 0.000 1.146 111 Y CA 1.029 59.108 58.100 -0.035 0.000 1.182 111 Y CB -0.232 38.217 38.460 -0.017 0.000 0.983 111 Y HN 0.638 nan 8.280 nan 0.000 0.524 112 E N -0.385 119.898 120.200 0.139 0.000 2.106 112 E HA -0.149 4.197 4.350 -0.005 0.000 0.192 112 E C 2.325 178.953 176.600 0.046 0.000 0.984 112 E CA 0.612 57.059 56.400 0.079 0.000 0.806 112 E CB -0.122 29.619 29.700 0.069 0.000 0.750 112 E HN 0.265 nan 8.360 nan 0.000 0.458 113 R N 0.522 121.043 120.500 0.036 0.000 2.073 113 R HA 0.034 4.371 4.340 -0.005 0.000 0.229 113 R C 2.561 178.824 176.300 -0.062 0.000 1.120 113 R CA 0.569 56.682 56.100 0.021 0.000 0.967 113 R CB -0.737 29.595 30.300 0.054 0.000 0.862 113 R HN 0.226 nan 8.270 nan 0.000 0.436 114 L N 0.556 121.722 121.223 -0.095 0.000 2.093 114 L HA -0.168 4.168 4.340 -0.005 0.000 0.208 114 L C 2.506 179.316 176.870 -0.100 0.000 1.085 114 L CA 1.297 56.026 54.840 -0.184 0.000 0.755 114 L CB -0.316 41.698 42.059 -0.074 0.000 0.904 114 L HN 0.204 nan 8.230 nan 0.000 0.435 115 Q N -0.872 118.913 119.800 -0.024 0.000 2.119 115 Q HA -0.152 4.185 4.340 -0.005 0.000 0.201 115 Q C 2.187 178.172 176.000 -0.025 0.000 0.972 115 Q CA 1.880 57.668 55.803 -0.024 0.000 0.847 115 Q CB -0.105 28.626 28.738 -0.012 0.000 0.903 115 Q HN 0.446 nan 8.270 nan 0.000 0.433 116 T N 0.687 115.232 114.554 -0.015 0.000 2.746 116 T HA -0.146 4.201 4.350 -0.005 0.000 0.267 116 T C 1.864 176.563 174.700 -0.003 0.000 1.039 116 T CA 1.259 63.359 62.100 0.001 0.000 1.142 116 T CB -0.231 68.650 68.868 0.021 0.000 0.866 116 T HN 0.380 nan 8.240 nan 0.000 0.444 117 A N 1.126 123.926 122.820 -0.033 0.000 1.929 117 A HA 0.312 4.629 4.320 -0.005 0.000 0.216 117 A C 2.526 180.096 177.584 -0.024 0.000 1.176 117 A CA 1.537 53.561 52.037 -0.023 0.000 0.628 117 A CB -0.808 18.106 19.000 -0.144 0.000 0.816 117 A HN 0.491 nan 8.150 nan 0.000 0.444 118 A N -1.721 121.065 122.820 -0.055 0.000 2.067 118 A HA 0.373 4.690 4.320 -0.005 0.000 0.217 118 A C 1.979 179.551 177.584 -0.020 0.000 1.156 118 A CA 1.379 53.394 52.037 -0.036 0.000 0.683 118 A CB -0.930 18.042 19.000 -0.047 0.000 0.808 118 A HN 1.865 nan 8.150 nan 0.000 0.455 119 G N -1.216 107.574 108.800 -0.017 0.000 2.160 119 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.251 119 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.251 119 G C 0.089 174.978 174.900 -0.018 0.000 1.008 119 G CA 0.849 45.942 45.100 -0.011 0.000 0.724 119 G HN 0.617 nan 8.290 nan 0.000 0.514 120 K N -0.266 120.118 120.400 -0.028 0.000 2.501 120 K HA 0.569 4.886 4.320 -0.005 0.000 0.252 120 K C 0.604 177.176 176.600 -0.047 0.000 0.934 120 K CA -0.968 55.297 56.287 -0.036 0.000 0.797 120 K CB 1.998 34.474 32.500 -0.041 0.000 1.270 120 K HN 0.383 nan 8.250 nan 0.000 0.431 121 I N -0.958 119.581 120.570 -0.052 0.000 2.834 121 I HA 0.311 4.478 4.170 -0.005 0.000 0.305 121 I C 1.105 177.162 176.117 -0.100 0.000 1.008 121 I CA -0.581 60.677 61.300 -0.070 0.000 1.273 121 I CB 0.993 38.957 38.000 -0.060 0.000 1.432 121 I HN 0.556 nan 8.210 nan 0.000 0.557 122 R N 1.167 121.581 120.500 -0.143 0.000 2.096 122 R HA -0.123 4.214 4.340 -0.005 0.000 0.235 122 R C 1.852 178.059 176.300 -0.154 0.000 1.127 122 R CA 1.827 57.815 56.100 -0.187 0.000 0.968 122 R CB -0.302 29.820 30.300 -0.297 0.000 0.861 122 R HN 0.733 nan 8.270 nan 0.000 0.440 123 E N 0.126 120.252 120.200 -0.122 0.000 2.209 123 E HA -0.176 4.171 4.350 -0.005 0.000 0.196 123 E C 0.772 177.315 176.600 -0.094 0.000 0.993 123 E CA 1.098 57.440 56.400 -0.098 0.000 0.819 123 E CB -0.045 29.615 29.700 -0.067 0.000 0.745 123 E HN 0.458 nan 8.360 nan 0.000 0.477 124 N N -0.394 118.253 118.700 -0.089 0.000 2.236 124 N HA 0.163 4.900 4.740 -0.005 0.000 0.196 124 N C -0.415 175.042 175.510 -0.088 0.000 1.114 124 N CA -0.216 52.789 53.050 -0.075 0.000 0.859 124 N CB 0.817 39.271 38.487 -0.055 0.000 0.982 124 N HN -0.031 nan 8.380 nan 0.000 0.493 125 I N 1.930 122.431 120.570 -0.114 0.000 2.330 125 I HA 0.304 4.471 4.170 -0.005 0.000 0.289 125 I C -2.340 173.674 176.117 -0.171 0.000 1.001 125 I CA -2.320 58.908 61.300 -0.120 0.000 1.193 125 I CB 1.386 39.321 38.000 -0.109 0.000 1.345 125 I HN -0.274 nan 8.210 nan 0.000 0.461 126 P HA 0.214 nan 4.420 nan 0.000 0.268 126 P C -0.750 176.403 177.300 -0.246 0.000 1.205 126 P CA 0.107 63.086 63.100 -0.202 0.000 0.771 126 P CB 0.638 32.273 31.700 -0.109 0.000 0.858 127 L N 1.535 122.505 121.223 -0.423 0.000 2.256 127 L HA 0.905 5.242 4.340 -0.005 0.000 0.261 127 L C 0.684 177.482 176.870 -0.120 0.000 1.022 127 L CA -0.662 53.969 54.840 -0.348 0.000 0.828 127 L CB 1.805 43.551 42.059 -0.522 0.000 1.374 127 L HN 0.660 nan 8.230 nan 0.000 0.436 128 G N -0.599 108.232 108.800 0.050 0.000 2.392 128 G HA2 -0.074 3.882 3.960 -0.005 0.000 0.677 128 G HA3 -0.074 3.882 3.960 -0.005 0.000 0.677 128 G C -0.141 174.759 174.900 0.000 0.000 1.334 128 G CA -0.655 44.514 45.100 0.114 0.000 0.961 128 G HN 0.494 nan 8.290 nan 0.000 0.616 129 L N 0.249 121.464 121.223 -0.014 0.000 2.093 129 L HA -0.012 4.325 4.340 -0.005 0.000 0.208 129 L C -0.138 176.739 176.870 0.012 0.000 1.085 129 L CA 1.860 56.699 54.840 -0.002 0.000 0.755 129 L CB -1.027 41.061 42.059 0.048 0.000 0.904 129 L HN 0.403 nan 8.230 nan 0.000 0.435 130 P HA -0.097 nan 4.420 nan 0.000 0.221 130 P C 1.435 178.727 177.300 -0.014 0.000 1.150 130 P CA 1.362 64.503 63.100 0.068 0.000 0.800 130 P CB 0.071 31.841 31.700 0.118 0.000 0.787 131 A N -0.631 122.178 122.820 -0.019 0.000 1.969 131 A HA -0.132 4.185 4.320 -0.005 0.000 0.218 131 A C 2.049 179.596 177.584 -0.062 0.000 1.169 131 A CA 1.103 53.115 52.037 -0.043 0.000 0.635 131 A CB -1.528 17.438 19.000 -0.056 0.000 0.810 131 A HN 0.141 nan 8.150 nan 0.000 0.445 132 L N 0.507 121.693 121.223 -0.062 0.000 2.056 132 L HA -0.128 4.208 4.340 -0.005 0.000 0.207 132 L C 1.928 178.720 176.870 -0.130 0.000 1.078 132 L CA 2.688 57.492 54.840 -0.061 0.000 0.749 132 L CB -0.697 41.359 42.059 -0.003 0.000 0.901 132 L HN 0.542 nan 8.230 nan 0.000 0.433 133 D N -1.409 118.855 120.400 -0.228 0.000 2.104 133 D HA -0.218 4.419 4.640 -0.005 0.000 0.194 133 D C 2.068 178.250 176.300 -0.197 0.000 0.994 133 D CA 1.730 55.515 54.000 -0.359 0.000 0.830 133 D CB -0.023 40.359 40.800 -0.697 0.000 0.959 133 D HN 0.359 nan 8.370 nan 0.000 0.452 134 S N -0.652 114.975 115.700 -0.121 0.000 2.368 134 S HA -0.130 4.337 4.470 -0.005 0.000 0.225 134 S C 2.069 176.635 174.600 -0.058 0.000 1.030 134 S CA 1.048 59.211 58.200 -0.062 0.000 0.999 134 S CB -0.528 62.650 63.200 -0.037 0.000 0.844 134 S HN 0.502 nan 8.310 nan 0.000 0.459 135 A N 1.318 124.095 122.820 -0.073 0.000 1.902 135 A HA -0.076 4.241 4.320 -0.005 0.000 0.217 135 A C 2.048 179.571 177.584 -0.102 0.000 1.181 135 A CA 1.322 53.313 52.037 -0.076 0.000 0.623 135 A CB -0.720 18.237 19.000 -0.070 0.000 0.818 135 A HN 0.502 nan 8.150 nan 0.000 0.443 136 I N -0.429 120.072 120.570 -0.115 0.000 2.226 136 I HA -0.223 3.944 4.170 -0.005 0.000 0.245 136 I C 2.561 178.628 176.117 -0.083 0.000 1.100 136 I CA 1.749 62.973 61.300 -0.127 0.000 1.374 136 I CB -0.568 37.339 38.000 -0.155 0.000 1.057 136 I HN 0.257 nan 8.210 nan 0.000 0.413 137 T N -0.271 114.249 114.554 -0.057 0.000 2.777 137 T HA -0.153 4.194 4.350 -0.005 0.000 0.266 137 T C 1.925 176.715 174.700 0.151 0.000 1.040 137 T CA 1.954 64.084 62.100 0.050 0.000 1.141 137 T CB -0.400 68.519 68.868 0.084 0.000 0.868 137 T HN 0.344 nan 8.240 nan 0.000 0.444 138 T N 2.364 116.960 114.554 0.070 0.000 2.720 138 T HA 0.036 4.383 4.350 -0.005 0.000 0.268 138 T C 1.928 176.655 174.700 0.045 0.000 1.037 138 T CA 0.924 63.060 62.100 0.059 0.000 1.144 138 T CB -0.372 68.496 68.868 0.000 0.000 0.864 138 T HN 0.255 nan 8.240 nan 0.000 0.444 139 L N -0.671 120.532 121.223 -0.034 0.000 2.179 139 L HA 0.115 4.452 4.340 -0.005 0.000 0.208 139 L C 2.191 179.093 176.870 0.054 0.000 1.096 139 L CA 0.769 55.540 54.840 -0.116 0.000 0.779 139 L CB -0.419 41.299 42.059 -0.570 0.000 0.922 139 L HN 0.187 nan 8.230 nan 0.000 0.443 140 F N 0.289 120.159 119.950 -0.133 0.000 2.102 140 F HA -0.203 4.321 4.527 -0.005 0.000 0.298 140 F C 0.926 176.571 175.800 -0.258 0.000 1.105 140 F CA 1.174 59.040 58.000 -0.224 0.000 1.239 140 F CB -0.024 38.714 39.000 -0.437 0.000 0.991 140 F HN -0.050 nan 8.300 nan 0.000 0.474 141 Y N 0.215 120.653 120.300 0.229 0.000 2.812 141 Y HA 0.120 4.667 4.550 -0.005 0.000 0.354 141 Y C -0.569 175.389 175.900 0.097 0.000 1.276 141 Y CA -1.409 56.768 58.100 0.128 0.000 1.639 141 Y CB -1.572 36.969 38.460 0.136 0.000 1.741 141 Y HN 0.051 nan 8.280 nan 0.000 0.479 142 Y N 2.694 123.024 120.300 0.050 0.000 2.857 142 Y HA -0.184 4.364 4.550 -0.005 0.000 0.373 142 Y C 0.321 176.248 175.900 0.045 0.000 1.346 142 Y CA 0.505 58.593 58.100 -0.020 0.000 1.736 142 Y CB -0.038 38.329 38.460 -0.155 0.000 1.236 142 Y HN 0.490 nan 8.280 nan 0.000 0.507 143 N N 5.332 123.837 118.700 -0.325 0.000 2.485 143 N HA 0.283 5.020 4.740 -0.005 0.000 0.243 143 N C 0.687 175.864 175.510 -0.556 0.000 0.987 143 N CA 0.298 53.138 53.050 -0.350 0.000 0.940 143 N CB 1.168 39.578 38.487 -0.128 0.000 1.122 143 N HN 0.888 nan 8.380 nan 0.000 0.509 144 A N 4.337 126.746 122.820 -0.686 0.000 1.927 144 A HA -0.257 4.060 4.320 -0.005 0.000 0.220 144 A C 1.621 179.119 177.584 -0.143 0.000 1.185 144 A CA 1.747 53.495 52.037 -0.482 0.000 0.639 144 A CB -0.599 18.285 19.000 -0.193 0.000 0.820 144 A HN 0.879 nan 8.150 nan 0.000 0.451 145 N N -0.048 118.588 118.700 -0.106 0.000 2.381 145 N HA -0.075 4.662 4.740 -0.005 0.000 0.182 145 N C 1.395 176.890 175.510 -0.025 0.000 1.025 145 N CA 1.275 54.305 53.050 -0.033 0.000 0.888 145 N CB -0.022 38.446 38.487 -0.030 0.000 0.965 145 N HN 0.622 nan 8.380 nan 0.000 0.438 146 S N -1.091 114.576 115.700 -0.055 0.000 2.578 146 S HA 0.426 4.892 4.470 -0.005 0.000 0.228 146 S C 1.733 176.324 174.600 -0.015 0.000 1.022 146 S CA -0.163 58.017 58.200 -0.033 0.000 0.967 146 S CB 0.352 63.529 63.200 -0.038 0.000 0.914 146 S HN 0.261 nan 8.310 nan 0.000 0.515 147 A N 2.374 125.193 122.820 -0.003 0.000 1.908 147 A HA 0.239 4.556 4.320 -0.005 0.000 0.218 147 A C 2.464 180.121 177.584 0.123 0.000 1.181 147 A CA 1.770 53.862 52.037 0.092 0.000 0.627 147 A CB -1.435 17.709 19.000 0.239 0.000 0.818 147 A HN 0.866 nan 8.150 nan 0.000 0.445 148 A N 0.245 123.126 122.820 0.100 0.000 1.902 148 A HA -0.091 4.226 4.320 -0.005 0.000 0.217 148 A C 2.503 180.078 177.584 -0.014 0.000 1.181 148 A CA 2.382 54.402 52.037 -0.029 0.000 0.623 148 A CB -0.937 17.942 19.000 -0.201 0.000 0.818 148 A HN 0.959 nan 8.150 nan 0.000 0.443 149 S N 0.039 115.732 115.700 -0.012 0.000 2.387 149 S HA 0.128 4.595 4.470 -0.005 0.000 0.226 149 S C 2.076 176.669 174.600 -0.012 0.000 1.026 149 S CA 1.096 59.285 58.200 -0.018 0.000 0.972 149 S CB -0.580 62.603 63.200 -0.028 0.000 0.814 149 S HN 0.826 nan 8.310 nan 0.000 0.477 150 A N 1.979 124.794 122.820 -0.009 0.000 1.930 150 A HA 0.212 4.529 4.320 -0.005 0.000 0.217 150 A C 2.258 179.833 177.584 -0.015 0.000 1.175 150 A CA 1.133 53.154 52.037 -0.026 0.000 0.627 150 A CB -0.808 18.166 19.000 -0.044 0.000 0.815 150 A HN 0.509 nan 8.150 nan 0.000 0.443 151 L N -1.169 120.071 121.223 0.029 0.000 2.141 151 L HA -0.150 4.187 4.340 -0.005 0.000 0.209 151 L C 2.789 179.724 176.870 0.108 0.000 1.094 151 L CA 1.137 56.028 54.840 0.085 0.000 0.763 151 L CB -0.368 41.824 42.059 0.221 0.000 0.908 151 L HN 0.415 nan 8.230 nan 0.000 0.437 152 M N -1.207 118.447 119.600 0.090 0.000 2.175 152 M HA -0.169 4.308 4.480 -0.005 0.000 0.264 152 M C 2.268 178.604 176.300 0.061 0.000 1.063 152 M CA 1.249 56.617 55.300 0.114 0.000 1.119 152 M CB -0.199 32.448 32.600 0.077 0.000 1.377 152 M HN 0.087 nan 8.290 nan 0.000 0.415 153 V N 0.552 120.473 119.914 0.012 0.000 2.295 153 V HA -0.269 3.848 4.120 -0.005 0.000 0.246 153 V C 2.299 178.404 176.094 0.019 0.000 1.049 153 V CA 1.622 63.915 62.300 -0.011 0.000 1.024 153 V CB -0.746 31.055 31.823 -0.036 0.000 0.648 153 V HN 0.416 nan 8.190 nan 0.000 0.447 154 L N -0.215 121.021 121.223 0.023 0.000 2.046 154 L HA -0.119 4.218 4.340 -0.005 0.000 0.208 154 L C 2.150 179.060 176.870 0.067 0.000 1.077 154 L CA 1.872 56.733 54.840 0.036 0.000 0.747 154 L CB -0.422 41.635 42.059 -0.004 0.000 0.896 154 L HN 0.203 nan 8.230 nan 0.000 0.432 155 I N -0.918 119.696 120.570 0.072 0.000 2.252 155 I HA -0.300 3.867 4.170 -0.005 0.000 0.245 155 I C 2.486 178.635 176.117 0.054 0.000 1.102 155 I CA 1.328 62.659 61.300 0.051 0.000 1.385 155 I CB -0.258 37.768 38.000 0.044 0.000 1.064 155 I HN 0.381 nan 8.210 nan 0.000 0.414 156 Q N -0.188 119.663 119.800 0.085 0.000 2.172 156 Q HA -0.110 4.226 4.340 -0.005 0.000 0.200 156 Q C 2.244 178.291 176.000 0.078 0.000 0.964 156 Q CA 1.467 57.314 55.803 0.073 0.000 0.855 156 Q CB 0.034 28.792 28.738 0.034 0.000 0.918 156 Q HN 0.416 nan 8.270 nan 0.000 0.444 157 S N -0.263 115.495 115.700 0.097 0.000 2.496 157 S HA -0.054 4.412 4.470 -0.005 0.000 0.224 157 S C 1.795 176.535 174.600 0.232 0.000 0.996 157 S CA 1.256 59.564 58.200 0.180 0.000 0.927 157 S CB 0.102 63.399 63.200 0.163 0.000 0.774 157 S HN 0.567 nan 8.310 nan 0.000 0.524 158 T N -1.299 113.329 114.554 0.124 0.000 3.397 158 T HA 0.192 4.539 4.350 -0.005 0.000 0.233 158 T C 1.912 176.570 174.700 -0.071 0.000 0.969 158 T CA 0.523 62.654 62.100 0.053 0.000 1.316 158 T CB -0.655 68.285 68.868 0.121 0.000 1.175 158 T HN 0.120 nan 8.240 nan 0.000 0.381 159 S N 1.874 117.530 115.700 -0.073 0.000 2.348 159 S HA -0.092 4.375 4.470 -0.005 0.000 0.221 159 S C 2.114 176.594 174.600 -0.201 0.000 1.033 159 S CA 1.362 59.462 58.200 -0.166 0.000 1.010 159 S CB -0.480 62.594 63.200 -0.211 0.000 0.891 159 S HN 0.494 nan 8.310 nan 0.000 0.442 160 E N 1.528 121.661 120.200 -0.111 0.000 2.150 160 E HA -0.011 4.336 4.350 -0.005 0.000 0.193 160 E C 2.301 178.907 176.600 0.011 0.000 0.985 160 E CA 0.958 57.329 56.400 -0.048 0.000 0.814 160 E CB -0.450 29.279 29.700 0.049 0.000 0.752 160 E HN 0.502 nan 8.360 nan 0.000 0.466 161 A N 1.637 124.459 122.820 0.004 0.000 1.930 161 A HA -0.032 4.284 4.320 -0.005 0.000 0.217 161 A C 2.439 179.973 177.584 -0.083 0.000 1.175 161 A CA 1.782 53.828 52.037 0.014 0.000 0.627 161 A CB -0.483 18.552 19.000 0.059 0.000 0.815 161 A HN 0.261 nan 8.150 nan 0.000 0.443 162 A N -0.128 122.591 122.820 -0.169 0.000 1.933 162 A HA -0.151 4.166 4.320 -0.005 0.000 0.218 162 A C 2.230 179.697 177.584 -0.196 0.000 1.175 162 A CA 1.545 53.458 52.037 -0.207 0.000 0.628 162 A CB -0.402 18.457 19.000 -0.235 0.000 0.814 162 A HN 0.556 nan 8.150 nan 0.000 0.444 163 R N -2.446 117.889 120.500 -0.275 0.000 2.115 163 R HA 0.021 4.358 4.340 -0.005 0.000 0.226 163 R C -0.498 175.531 176.300 -0.451 0.000 1.100 163 R CA 0.796 56.615 56.100 -0.468 0.000 0.980 163 R CB -0.082 29.672 30.300 -0.910 0.000 0.875 163 R HN 0.563 nan 8.270 nan 0.000 0.445 164 Y N -0.286 119.989 120.300 -0.041 0.000 2.373 164 Y HA 0.260 4.808 4.550 -0.004 0.000 0.336 164 Y C 0.622 176.557 175.900 0.058 0.000 0.979 164 Y CA -0.972 57.159 58.100 0.051 0.000 1.080 164 Y CB 1.808 40.325 38.460 0.095 0.000 1.190 164 Y HN -0.307 nan 8.280 nan 0.000 0.446 165 K N 1.770 122.303 120.400 0.221 0.000 2.097 165 K HA -0.187 4.130 4.320 -0.005 0.000 0.206 165 K C 1.626 178.339 176.600 0.188 0.000 1.049 165 K CA 1.560 57.940 56.287 0.155 0.000 0.933 165 K CB -0.085 32.494 32.500 0.133 0.000 0.717 165 K HN 0.656 nan 8.250 nan 0.000 0.442 166 F N 1.824 121.843 119.950 0.115 0.000 2.134 166 F HA -0.149 4.375 4.527 -0.006 0.000 0.299 166 F C 1.814 177.658 175.800 0.072 0.000 1.097 166 F CA 1.248 59.290 58.000 0.071 0.000 1.264 166 F CB -0.075 38.953 39.000 0.046 0.000 1.001 166 F HN -0.104 nan 8.300 nan 0.000 0.479 167 I N -0.085 120.535 120.570 0.083 0.000 2.286 167 I HA -0.226 3.941 4.170 -0.005 0.000 0.245 167 I C 2.483 178.622 176.117 0.037 0.000 1.104 167 I CA 1.438 62.747 61.300 0.016 0.000 1.397 167 I CB -0.686 37.389 38.000 0.125 0.000 1.072 167 I HN 0.217 nan 8.210 nan 0.000 0.417 168 E N 1.246 121.496 120.200 0.082 0.000 2.070 168 E HA -0.313 4.033 4.350 -0.005 0.000 0.197 168 E C 2.147 178.823 176.600 0.127 0.000 1.004 168 E CA 1.763 58.243 56.400 0.134 0.000 0.805 168 E CB -0.032 29.688 29.700 0.033 0.000 0.744 168 E HN 0.549 nan 8.360 nan 0.000 0.451 169 Q N -0.577 119.222 119.800 -0.001 0.000 2.119 169 Q HA -0.154 4.183 4.340 -0.005 0.000 0.201 169 Q C 2.374 178.271 176.000 -0.172 0.000 0.972 169 Q CA 1.119 56.887 55.803 -0.058 0.000 0.847 169 Q CB 0.054 28.750 28.738 -0.070 0.000 0.903 169 Q HN 0.278 nan 8.270 nan 0.000 0.433 170 Q N 0.240 119.855 119.800 -0.308 0.000 2.079 170 Q HA -0.075 4.262 4.340 -0.005 0.000 0.200 170 Q C 2.090 177.892 176.000 -0.330 0.000 0.974 170 Q CA 1.105 56.646 55.803 -0.437 0.000 0.840 170 Q CB 0.003 28.432 28.738 -0.514 0.000 0.898 170 Q HN 0.468 nan 8.270 nan 0.000 0.430 171 I N -0.171 120.360 120.570 -0.065 0.000 2.353 171 I HA -0.122 4.045 4.170 -0.005 0.000 0.248 171 I C 2.180 178.165 176.117 -0.220 0.000 1.119 171 I CA 1.040 62.339 61.300 -0.002 0.000 1.417 171 I CB -0.407 37.596 38.000 0.004 0.000 1.078 171 I HN 0.174 nan 8.210 nan 0.000 0.421 172 G N 0.380 109.080 108.800 -0.166 0.000 2.484 172 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.218 172 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.218 172 G C 1.702 176.561 174.900 -0.068 0.000 1.130 172 G CA 0.171 45.201 45.100 -0.116 0.000 0.784 172 G HN 0.237 nan 8.290 nan 0.000 0.543 173 K N -0.092 120.243 120.400 -0.108 0.000 2.097 173 K HA -0.005 4.312 4.320 -0.005 0.000 0.205 173 K C 0.678 177.217 176.600 -0.102 0.000 1.050 173 K CA 0.309 56.529 56.287 -0.112 0.000 0.938 173 K CB 0.030 32.420 32.500 -0.184 0.000 0.718 173 K HN -0.007 nan 8.250 nan 0.000 0.442 174 R N 1.024 121.452 120.500 -0.119 0.000 2.891 174 R HA 0.082 4.419 4.340 -0.005 0.000 0.248 174 R C 0.695 176.990 176.300 -0.008 0.000 1.439 174 R CA -0.092 55.977 56.100 -0.051 0.000 1.288 174 R CB 0.410 30.720 30.300 0.015 0.000 1.212 174 R HN -0.034 nan 8.270 nan 0.000 0.605 175 V N 0.816 120.732 119.914 0.004 0.000 2.500 175 V HA -0.111 4.006 4.120 -0.005 0.000 0.243 175 V C 0.670 176.799 176.094 0.058 0.000 1.039 175 V CA 1.857 64.180 62.300 0.039 0.000 1.053 175 V CB -0.067 31.779 31.823 0.039 0.000 0.695 175 V HN 0.696 nan 8.190 nan 0.000 0.463 176 D N -1.983 118.438 120.400 0.034 0.000 2.513 176 D HA 0.186 4.823 4.640 -0.005 0.000 0.222 176 D C 0.410 176.730 176.300 0.033 0.000 1.210 176 D CA -0.127 53.893 54.000 0.033 0.000 0.825 176 D CB 0.294 41.094 40.800 -0.000 0.000 1.037 176 D HN 0.255 nan 8.370 nan 0.000 0.506 177 K N 0.195 120.618 120.400 0.038 0.000 2.352 177 K HA 0.632 4.949 4.320 -0.005 0.000 0.240 177 K C -0.373 176.275 176.600 0.080 0.000 1.017 177 K CA -0.704 55.611 56.287 0.047 0.000 0.851 177 K CB 2.011 34.532 32.500 0.034 0.000 1.261 177 K HN 0.134 nan 8.250 nan 0.000 0.451 178 T N -1.516 113.092 114.554 0.091 0.000 2.930 178 T HA 0.768 5.115 4.350 -0.005 0.000 0.290 178 T C -0.444 174.378 174.700 0.203 0.000 1.052 178 T CA -0.863 61.316 62.100 0.130 0.000 1.017 178 T CB 0.790 69.683 68.868 0.041 0.000 1.137 178 T HN 0.570 nan 8.240 nan 0.000 0.511 179 F N -0.386 119.542 119.950 -0.036 0.000 2.645 179 F HA 0.786 5.309 4.527 -0.005 0.000 0.310 179 F C -2.161 173.617 175.800 -0.036 0.000 1.102 179 F CA -1.779 56.200 58.000 -0.035 0.000 0.952 179 F CB 1.016 39.991 39.000 -0.042 0.000 1.326 179 F HN 0.439 nan 8.300 nan 0.000 0.456 180 L N 4.062 125.231 121.223 -0.090 0.000 2.292 180 L HA 0.533 4.870 4.340 -0.005 0.000 0.284 180 L C -2.134 174.641 176.870 -0.158 0.000 1.065 180 L CA -2.794 51.925 54.840 -0.201 0.000 0.806 180 L CB 0.569 42.588 42.059 -0.066 0.000 1.175 180 L HN 0.464 nan 8.230 nan 0.000 0.431 181 P HA 0.143 nan 4.420 nan 0.000 0.271 181 P C -0.393 176.925 177.300 0.030 0.000 1.216 181 P CA -0.370 62.686 63.100 -0.073 0.000 0.776 181 P CB 0.740 32.349 31.700 -0.152 0.000 0.881 182 S N 2.550 118.322 115.700 0.120 0.000 2.617 182 S HA 0.132 4.599 4.470 -0.005 0.000 0.259 182 S C 1.515 176.144 174.600 0.048 0.000 1.301 182 S CA -0.637 57.617 58.200 0.089 0.000 0.984 182 S CB 0.025 63.303 63.200 0.130 0.000 0.954 182 S HN 0.403 nan 8.310 nan 0.000 0.572 183 L N 0.529 121.769 121.223 0.028 0.000 2.275 183 L HA -0.048 4.288 4.340 -0.005 0.000 0.215 183 L C 2.855 179.728 176.870 0.004 0.000 1.119 183 L CA 1.107 55.949 54.840 0.004 0.000 0.790 183 L CB -0.981 41.077 42.059 -0.002 0.000 0.919 183 L HN 0.955 nan 8.230 nan 0.000 0.443 184 A N 0.517 123.353 122.820 0.027 0.000 1.877 184 A HA -0.200 4.117 4.320 -0.005 0.000 0.216 184 A C 2.145 179.746 177.584 0.028 0.000 1.186 184 A CA 1.472 53.508 52.037 -0.001 0.000 0.620 184 A CB -0.524 18.471 19.000 -0.009 0.000 0.822 184 A HN 0.342 nan 8.150 nan 0.000 0.443 185 I N -0.038 120.606 120.570 0.123 0.000 2.226 185 I HA -0.223 3.943 4.170 -0.005 0.000 0.245 185 I C 2.120 178.225 176.117 -0.021 0.000 1.100 185 I CA 0.820 62.172 61.300 0.087 0.000 1.374 185 I CB -0.291 37.779 38.000 0.117 0.000 1.057 185 I HN 0.237 nan 8.210 nan 0.000 0.413 186 I N 0.849 121.401 120.570 -0.031 0.000 2.226 186 I HA -0.263 3.903 4.170 -0.005 0.000 0.245 186 I C 2.874 178.966 176.117 -0.042 0.000 1.100 186 I CA 2.004 63.265 61.300 -0.065 0.000 1.374 186 I CB -1.543 36.416 38.000 -0.067 0.000 1.057 186 I HN 0.327 nan 8.210 nan 0.000 0.413 187 S N 0.727 116.406 115.700 -0.036 0.000 2.406 187 S HA -0.050 4.417 4.470 -0.005 0.000 0.228 187 S C 2.085 176.663 174.600 -0.037 0.000 1.020 187 S CA 0.561 58.748 58.200 -0.021 0.000 0.965 187 S CB -0.753 62.434 63.200 -0.022 0.000 0.798 187 S HN 0.420 nan 8.310 nan 0.000 0.488 188 L N 1.226 122.366 121.223 -0.138 0.000 2.017 188 L HA -0.085 4.252 4.340 -0.005 0.000 0.208 188 L C 2.950 179.742 176.870 -0.130 0.000 1.073 188 L CA 1.792 56.421 54.840 -0.351 0.000 0.745 188 L CB -0.676 40.912 42.059 -0.786 0.000 0.894 188 L HN 0.391 nan 8.230 nan 0.000 0.432 189 E N 0.074 120.254 120.200 -0.033 0.000 2.085 189 E HA -0.214 4.133 4.350 -0.005 0.000 0.194 189 E C 1.913 178.658 176.600 0.242 0.000 0.994 189 E CA 1.268 57.760 56.400 0.153 0.000 0.801 189 E CB -0.169 29.595 29.700 0.106 0.000 0.743 189 E HN 0.446 nan 8.360 nan 0.000 0.453 190 N N 0.198 118.994 118.700 0.160 0.000 2.223 190 N HA -0.058 4.679 4.740 -0.005 0.000 0.185 190 N C 1.218 176.848 175.510 0.200 0.000 1.016 190 N CA 0.883 54.035 53.050 0.171 0.000 0.863 190 N CB 0.045 38.591 38.487 0.098 0.000 0.983 190 N HN -0.056 nan 8.380 nan 0.000 0.429 191 S N -0.835 114.997 115.700 0.219 0.000 2.554 191 S HA 0.065 4.531 4.470 -0.005 0.000 0.226 191 S C 1.038 175.828 174.600 0.317 0.000 0.980 191 S CA -0.696 57.632 58.200 0.213 0.000 0.939 191 S CB 0.198 63.493 63.200 0.158 0.000 0.832 191 S HN 0.453 nan 8.310 nan 0.000 0.486 192 W N 2.853 124.287 121.300 0.222 0.000 2.358 192 W HA -0.102 4.554 4.660 -0.005 0.000 0.303 192 W C 2.056 178.631 176.519 0.093 0.000 1.208 192 W CA 1.299 58.773 57.345 0.215 0.000 1.274 192 W CB -0.612 28.977 29.460 0.215 0.000 1.138 192 W HN 0.192 nan 8.180 nan 0.000 0.515 193 S N 0.289 116.025 115.700 0.059 0.000 2.356 193 S HA -0.161 4.306 4.470 -0.005 0.000 0.223 193 S C 2.033 176.535 174.600 -0.164 0.000 1.032 193 S CA 1.652 59.752 58.200 -0.167 0.000 1.005 193 S CB -1.001 62.189 63.200 -0.017 0.000 0.867 193 S HN 0.370 nan 8.310 nan 0.000 0.449 194 A N 1.286 124.070 122.820 -0.059 0.000 1.873 194 A HA 0.035 4.352 4.320 -0.005 0.000 0.215 194 A C 2.138 179.628 177.584 -0.156 0.000 1.186 194 A CA 1.070 53.059 52.037 -0.082 0.000 0.616 194 A CB -0.763 18.228 19.000 -0.014 0.000 0.823 194 A HN 0.432 nan 8.150 nan 0.000 0.442 195 L N -0.428 120.740 121.223 -0.092 0.000 2.046 195 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 195 L C 2.920 179.650 176.870 -0.234 0.000 1.077 195 L CA 1.536 56.301 54.840 -0.125 0.000 0.747 195 L CB -0.398 41.715 42.059 0.089 0.000 0.896 195 L HN 0.350 nan 8.230 nan 0.000 0.432 196 S N -0.477 115.055 115.700 -0.280 0.000 2.359 196 S HA -0.260 4.207 4.470 -0.005 0.000 0.224 196 S C 1.961 176.397 174.600 -0.274 0.000 1.035 196 S CA 1.603 59.598 58.200 -0.341 0.000 1.018 196 S CB -0.193 62.641 63.200 -0.610 0.000 0.876 196 S HN 0.315 nan 8.310 nan 0.000 0.448 197 K N 0.614 120.852 120.400 -0.269 0.000 2.026 197 K HA -0.129 4.188 4.320 -0.005 0.000 0.208 197 K C 2.150 178.602 176.600 -0.246 0.000 1.048 197 K CA 1.184 57.340 56.287 -0.219 0.000 0.929 197 K CB -0.073 32.316 32.500 -0.184 0.000 0.713 197 K HN 0.178 nan 8.250 nan 0.000 0.439 198 Q N 0.423 119.988 119.800 -0.392 0.000 2.172 198 Q HA -0.054 4.283 4.340 -0.005 0.000 0.200 198 Q C 2.113 177.800 176.000 -0.522 0.000 0.964 198 Q CA 1.041 56.475 55.803 -0.615 0.000 0.855 198 Q CB -0.038 27.953 28.738 -1.246 0.000 0.918 198 Q HN 0.449 nan 8.270 nan 0.000 0.444 199 I N 0.455 120.803 120.570 -0.369 0.000 2.353 199 I HA -0.268 3.899 4.170 -0.005 0.000 0.248 199 I C 2.290 178.446 176.117 0.065 0.000 1.119 199 I CA 0.915 62.184 61.300 -0.052 0.000 1.417 199 I CB -0.098 37.908 38.000 0.010 0.000 1.078 199 I HN 0.215 nan 8.210 nan 0.000 0.421 200 Q N 0.565 120.348 119.800 -0.029 0.000 2.079 200 Q HA -0.151 4.186 4.340 -0.005 0.000 0.200 200 Q C 2.354 178.358 176.000 0.006 0.000 0.974 200 Q CA 1.443 57.240 55.803 -0.009 0.000 0.840 200 Q CB -0.014 28.686 28.738 -0.062 0.000 0.898 200 Q HN 0.521 nan 8.270 nan 0.000 0.430 201 I N 0.418 120.973 120.570 -0.025 0.000 2.286 201 I HA -0.260 3.907 4.170 -0.005 0.000 0.248 201 I C 2.325 178.481 176.117 0.067 0.000 1.115 201 I CA 0.893 62.194 61.300 0.001 0.000 1.392 201 I CB -0.337 37.644 38.000 -0.032 0.000 1.065 201 I HN 0.161 nan 8.210 nan 0.000 0.418 202 A N 0.672 123.563 122.820 0.117 0.000 1.972 202 A HA -0.202 4.115 4.320 -0.005 0.000 0.219 202 A C 2.449 180.174 177.584 0.235 0.000 1.169 202 A CA 1.911 54.069 52.037 0.202 0.000 0.635 202 A CB -0.736 18.432 19.000 0.280 0.000 0.810 202 A HN 0.532 nan 8.150 nan 0.000 0.446 203 S N -0.505 115.348 115.700 0.255 0.000 2.474 203 S HA -0.108 4.359 4.470 -0.005 0.000 0.235 203 S C 1.550 176.201 174.600 0.085 0.000 0.997 203 S CA 1.697 60.010 58.200 0.189 0.000 0.949 203 S CB -0.881 62.352 63.200 0.055 0.000 0.766 203 S HN 0.816 nan 8.310 nan 0.000 0.517 204 T N -2.436 112.161 114.554 0.072 0.000 3.054 204 T HA 0.332 4.679 4.350 -0.005 0.000 0.255 204 T C 0.523 175.253 174.700 0.049 0.000 1.035 204 T CA -0.137 61.988 62.100 0.042 0.000 0.941 204 T CB -0.284 68.597 68.868 0.022 0.000 1.026 204 T HN 0.335 nan 8.240 nan 0.000 0.533 205 N N 1.268 120.012 118.700 0.073 0.000 2.466 205 N HA 0.224 4.961 4.740 -0.005 0.000 0.272 205 N C -0.528 175.026 175.510 0.073 0.000 1.455 205 N CA -0.375 52.715 53.050 0.066 0.000 0.875 205 N CB -0.670 37.859 38.487 0.071 0.000 1.372 205 N HN 0.334 nan 8.380 nan 0.000 0.492 206 N N 0.132 118.880 118.700 0.079 0.000 2.735 206 N HA -0.193 4.544 4.740 -0.005 0.000 0.248 206 N C 0.623 176.181 175.510 0.081 0.000 1.083 206 N CA 1.157 54.252 53.050 0.075 0.000 0.703 206 N CB -1.143 37.370 38.487 0.045 0.000 1.005 206 N HN 0.548 nan 8.380 nan 0.000 0.550 207 G N -1.570 107.305 108.800 0.125 0.000 2.159 207 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.256 207 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.256 207 G C -0.246 174.663 174.900 0.015 0.000 0.977 207 G CA 0.457 45.598 45.100 0.069 0.000 0.652 207 G HN 0.503 nan 8.290 nan 0.000 0.531 208 Q N -0.318 119.519 119.800 0.061 0.000 2.282 208 Q HA 0.589 4.926 4.340 -0.005 0.000 0.260 208 Q C 0.117 176.244 176.000 0.212 0.000 0.964 208 Q CA -0.736 55.096 55.803 0.048 0.000 0.880 208 Q CB 1.411 30.163 28.738 0.023 0.000 1.286 208 Q HN 0.364 nan 8.270 nan 0.000 0.445 209 F N 1.114 121.051 119.950 -0.022 0.000 2.496 209 F HA -0.039 4.485 4.527 -0.005 0.000 0.344 209 F C 1.751 177.546 175.800 -0.009 0.000 1.155 209 F CA -0.130 57.860 58.000 -0.016 0.000 1.302 209 F CB 0.841 39.830 39.000 -0.019 0.000 1.159 209 F HN 0.733 nan 8.300 nan 0.000 0.595 210 E N 0.904 121.196 120.200 0.154 0.000 2.122 210 E HA -0.040 4.307 4.350 -0.005 0.000 0.190 210 E C -0.184 176.463 176.600 0.079 0.000 0.977 210 E CA 0.540 56.989 56.400 0.081 0.000 0.820 210 E CB 0.414 30.134 29.700 0.034 0.000 0.770 210 E HN 0.428 nan 8.360 nan 0.000 0.462 211 S N 1.572 117.323 115.700 0.085 0.000 2.532 211 S HA 0.416 4.883 4.470 -0.005 0.000 0.299 211 S C -2.634 172.058 174.600 0.153 0.000 1.105 211 S CA -1.299 56.949 58.200 0.079 0.000 1.018 211 S CB 1.966 65.183 63.200 0.029 0.000 1.021 211 S HN 0.050 nan 8.310 nan 0.000 0.483 212 P HA 0.290 nan 4.420 nan 0.000 0.274 212 P C -1.108 176.293 177.300 0.168 0.000 1.231 212 P CA -0.503 62.715 63.100 0.196 0.000 0.790 212 P CB 0.470 32.226 31.700 0.094 0.000 0.951 213 V N 2.997 123.044 119.914 0.223 0.000 2.398 213 V HA 0.192 4.309 4.120 -0.005 0.000 0.286 213 V C 0.138 176.294 176.094 0.103 0.000 1.026 213 V CA -0.700 61.689 62.300 0.147 0.000 0.868 213 V CB 1.739 33.668 31.823 0.178 0.000 0.982 213 V HN 0.226 nan 8.190 nan 0.000 0.443 214 V N 7.068 127.023 119.914 0.067 0.000 2.368 214 V HA 0.390 4.507 4.120 -0.005 0.000 0.266 214 V C 0.135 176.250 176.094 0.036 0.000 1.045 214 V CA -0.129 62.196 62.300 0.042 0.000 0.899 214 V CB 0.743 32.584 31.823 0.030 0.000 1.006 214 V HN 0.606 nan 8.190 nan 0.000 0.470 215 L N 5.169 126.406 121.223 0.024 0.000 2.331 215 L HA 0.657 4.994 4.340 -0.005 0.000 0.268 215 L C -0.418 176.444 176.870 -0.014 0.000 1.015 215 L CA -0.841 54.002 54.840 0.005 0.000 0.807 215 L CB 2.085 44.142 42.059 -0.002 0.000 1.293 215 L HN 0.416 nan 8.230 nan 0.000 0.451 216 I N 1.570 122.122 120.570 -0.029 0.000 2.378 216 I HA 0.208 4.375 4.170 -0.005 0.000 0.291 216 I C -0.275 175.803 176.117 -0.064 0.000 0.992 216 I CA -0.612 60.667 61.300 -0.035 0.000 1.154 216 I CB 1.523 39.508 38.000 -0.024 0.000 1.315 216 I HN 0.653 nan 8.210 nan 0.000 0.448 217 N N 5.494 124.154 118.700 -0.067 0.000 2.418 217 N HA 0.286 5.023 4.740 -0.005 0.000 0.283 217 N C 0.875 176.335 175.510 -0.083 0.000 1.267 217 N CA -0.372 52.618 53.050 -0.101 0.000 0.975 217 N CB 0.549 38.983 38.487 -0.088 0.000 1.167 217 N HN 0.563 nan 8.380 nan 0.000 0.581 218 A N -0.947 121.813 122.820 -0.100 0.000 2.070 218 A HA -0.145 4.172 4.320 -0.005 0.000 0.220 218 A C 1.550 179.130 177.584 -0.007 0.000 1.159 218 A CA 1.224 53.238 52.037 -0.038 0.000 0.656 218 A CB -0.713 18.269 19.000 -0.030 0.000 0.800 218 A HN 0.726 nan 8.150 nan 0.000 0.453 219 Q N 0.042 119.831 119.800 -0.019 0.000 2.322 219 Q HA 0.116 4.453 4.340 -0.005 0.000 0.203 219 Q C -0.156 175.839 176.000 -0.008 0.000 0.923 219 Q CA 0.085 55.883 55.803 -0.009 0.000 0.949 219 Q CB 0.061 28.792 28.738 -0.012 0.000 1.039 219 Q HN 0.634 nan 8.270 nan 0.000 0.496 220 N N 0.598 119.292 118.700 -0.010 0.000 2.747 220 N HA -0.192 4.545 4.740 -0.005 0.000 0.249 220 N C -1.097 174.406 175.510 -0.011 0.000 1.107 220 N CA 0.814 53.860 53.050 -0.008 0.000 0.707 220 N CB -1.115 37.372 38.487 -0.001 0.000 1.054 220 N HN 0.494 nan 8.380 nan 0.000 0.555 221 Q N 0.342 120.132 119.800 -0.017 0.000 2.256 221 Q HA 0.356 4.693 4.340 -0.005 0.000 0.254 221 Q C 0.165 176.154 176.000 -0.018 0.000 0.916 221 Q CA -0.449 55.345 55.803 -0.016 0.000 0.932 221 Q CB 1.402 30.129 28.738 -0.019 0.000 1.207 221 Q HN 0.071 nan 8.270 nan 0.000 0.426 222 R N 1.355 121.847 120.500 -0.012 0.000 2.421 222 R HA 0.135 4.472 4.340 -0.005 0.000 0.305 222 R C -0.325 175.967 176.300 -0.012 0.000 1.039 222 R CA -0.143 55.952 56.100 -0.010 0.000 1.003 222 R CB 0.063 30.360 30.300 -0.004 0.000 0.959 222 R HN 0.432 nan 8.270 nan 0.000 0.427 223 V N 0.063 119.968 119.914 -0.014 0.000 2.555 223 V HA 0.453 4.570 4.120 -0.005 0.000 0.302 223 V C 0.007 176.096 176.094 -0.007 0.000 1.038 223 V CA -0.878 61.412 62.300 -0.017 0.000 0.887 223 V CB 2.103 33.909 31.823 -0.029 0.000 0.991 223 V HN 0.569 nan 8.190 nan 0.000 0.434 224 T N 6.693 121.241 114.554 -0.010 0.000 2.733 224 T HA 0.567 4.914 4.350 -0.005 0.000 0.294 224 T C -0.148 174.539 174.700 -0.021 0.000 0.956 224 T CA -0.128 61.971 62.100 -0.002 0.000 0.987 224 T CB 0.442 69.309 68.868 -0.002 0.000 0.920 224 T HN 0.534 nan 8.240 nan 0.000 0.470 225 I N 4.574 125.145 120.570 0.001 0.000 2.315 225 I HA 0.277 4.444 4.170 -0.005 0.000 0.291 225 I C 1.496 177.515 176.117 -0.163 0.000 1.006 225 I CA -0.444 60.821 61.300 -0.059 0.000 1.265 225 I CB 0.930 38.958 38.000 0.047 0.000 1.387 225 I HN 0.768 nan 8.210 nan 0.000 0.475 226 T N 1.826 116.131 114.554 -0.414 0.000 3.016 226 T HA 0.233 4.580 4.350 -0.005 0.000 0.271 226 T C 0.309 174.465 174.700 -0.908 0.000 0.968 226 T CA -0.327 61.496 62.100 -0.461 0.000 0.891 226 T CB 0.157 68.904 68.868 -0.202 0.000 1.149 226 T HN 0.683 nan 8.240 nan 0.000 0.524 227 N N 0.118 118.126 118.700 -1.154 0.000 3.179 227 N HA 0.189 4.926 4.740 -0.005 0.000 0.250 227 N C 0.520 175.660 175.510 -0.617 0.000 1.507 227 N CA -0.192 52.340 53.050 -0.864 0.000 0.883 227 N CB 1.790 40.048 38.487 -0.382 0.000 1.435 227 N HN 0.064 nan 8.380 nan 0.000 0.532 228 V N -3.564 116.142 119.914 -0.348 0.000 3.573 228 V HA 0.133 4.250 4.120 -0.005 0.000 0.270 228 V C 0.377 176.331 176.094 -0.234 0.000 1.221 228 V CA 1.179 63.291 62.300 -0.313 0.000 1.163 228 V CB -0.675 30.731 31.823 -0.694 0.000 0.847 228 V HN 0.503 nan 8.190 nan 0.000 0.468 229 D N 1.456 121.741 120.400 -0.191 0.000 2.340 229 D HA 0.347 4.984 4.640 -0.005 0.000 0.220 229 D C 1.206 177.445 176.300 -0.101 0.000 1.039 229 D CA 0.817 54.745 54.000 -0.120 0.000 0.866 229 D CB 0.401 41.143 40.800 -0.096 0.000 0.913 229 D HN 0.655 nan 8.370 nan 0.000 0.523 230 A N 0.067 122.810 122.820 -0.129 0.000 2.425 230 A HA 0.439 4.756 4.320 -0.005 0.000 0.242 230 A C 1.788 179.344 177.584 -0.046 0.000 1.077 230 A CA 0.320 52.300 52.037 -0.094 0.000 0.781 230 A CB 0.419 19.347 19.000 -0.119 0.000 1.020 230 A HN 0.195 nan 8.150 nan 0.000 0.494 231 G N 0.191 108.972 108.800 -0.033 0.000 2.432 231 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.219 231 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.219 231 G C 1.302 176.211 174.900 0.015 0.000 1.135 231 G CA 1.161 46.254 45.100 -0.013 0.000 0.767 231 G HN 0.928 nan 8.290 nan 0.000 0.550 232 V N 0.352 120.281 119.914 0.024 0.000 2.515 232 V HA -0.113 4.004 4.120 -0.005 0.000 0.250 232 V C 2.797 178.965 176.094 0.124 0.000 1.058 232 V CA 1.860 64.209 62.300 0.082 0.000 1.064 232 V CB -0.003 31.878 31.823 0.096 0.000 0.675 232 V HN 0.210 nan 8.190 nan 0.000 0.461 233 V N 0.470 120.435 119.914 0.085 0.000 2.500 233 V HA -0.119 3.998 4.120 -0.005 0.000 0.243 233 V C 2.740 178.867 176.094 0.056 0.000 1.039 233 V CA 2.035 64.382 62.300 0.079 0.000 1.053 233 V CB -0.805 31.041 31.823 0.038 0.000 0.695 233 V HN 0.772 nan 8.190 nan 0.000 0.463 234 T N -1.136 113.436 114.554 0.031 0.000 2.904 234 T HA -0.092 4.255 4.350 -0.005 0.000 0.267 234 T C 1.415 176.147 174.700 0.053 0.000 1.059 234 T CA 1.525 63.646 62.100 0.034 0.000 1.137 234 T CB -0.157 68.719 68.868 0.014 0.000 0.879 234 T HN 0.599 nan 8.240 nan 0.000 0.467 235 S N -1.050 114.687 115.700 0.061 0.000 3.053 235 S HA 0.368 4.835 4.470 -0.005 0.000 0.255 235 S C 0.512 175.171 174.600 0.099 0.000 0.976 235 S CA -0.367 57.874 58.200 0.068 0.000 1.159 235 S CB -0.583 62.648 63.200 0.052 0.000 1.110 235 S HN 0.612 nan 8.310 nan 0.000 0.633 236 N N 0.594 119.371 118.700 0.127 0.000 3.400 236 N HA 0.382 5.119 4.740 -0.005 0.000 0.246 236 N C -0.261 175.382 175.510 0.222 0.000 1.034 236 N CA -0.360 52.809 53.050 0.199 0.000 1.158 236 N CB 0.368 38.989 38.487 0.223 0.000 1.349 236 N HN 0.322 nan 8.380 nan 0.000 0.865 237 I N 1.619 122.324 120.570 0.225 0.000 2.741 237 I HA -0.004 4.163 4.170 -0.005 0.000 0.288 237 I C 0.547 176.681 176.117 0.028 0.000 1.192 237 I CA 0.231 61.568 61.300 0.062 0.000 1.426 237 I CB 1.099 39.150 38.000 0.085 0.000 1.367 237 I HN 0.433 nan 8.210 nan 0.000 0.563 238 A N 8.003 130.801 122.820 -0.036 0.000 2.324 238 A HA 0.466 4.783 4.320 -0.005 0.000 0.220 238 A C 0.150 177.741 177.584 0.012 0.000 1.209 238 A CA 0.030 52.064 52.037 -0.004 0.000 0.918 238 A CB 0.263 19.249 19.000 -0.024 0.000 0.959 238 A HN 0.593 nan 8.150 nan 0.000 0.507 239 L N 0.085 121.339 121.223 0.052 0.000 2.434 239 L HA 0.530 4.867 4.340 -0.005 0.000 0.260 239 L C -1.349 175.674 176.870 0.255 0.000 0.983 239 L CA -0.562 54.367 54.840 0.149 0.000 0.820 239 L CB 2.286 44.447 42.059 0.170 0.000 1.361 239 L HN 0.053 nan 8.230 nan 0.000 0.410 240 L N 3.023 124.315 121.223 0.114 0.000 2.313 240 L HA 0.453 4.790 4.340 -0.005 0.000 0.283 240 L C -0.481 176.275 176.870 -0.190 0.000 1.013 240 L CA -0.770 54.022 54.840 -0.081 0.000 0.816 240 L CB 1.924 43.938 42.059 -0.076 0.000 1.236 240 L HN 0.379 nan 8.230 nan 0.000 0.419 241 L N 3.517 124.358 121.223 -0.635 0.000 2.462 241 L HA 0.109 4.446 4.340 -0.005 0.000 0.272 241 L C 0.447 177.131 176.870 -0.311 0.000 1.166 241 L CA 0.530 55.038 54.840 -0.555 0.000 0.880 241 L CB 0.352 41.814 42.059 -0.994 0.000 1.142 241 L HN 0.566 nan 8.230 nan 0.000 0.473 242 N N 2.377 120.973 118.700 -0.174 0.000 2.454 242 N HA -0.008 4.728 4.740 -0.005 0.000 0.254 242 N C 1.194 176.622 175.510 -0.138 0.000 1.228 242 N CA 0.342 53.316 53.050 -0.128 0.000 0.900 242 N CB 0.596 39.034 38.487 -0.082 0.000 1.089 242 N HN 0.666 nan 8.380 nan 0.000 0.449 243 R N 2.171 122.599 120.500 -0.119 0.000 2.152 243 R HA -0.146 4.191 4.340 -0.005 0.000 0.232 243 R C 0.488 176.735 176.300 -0.088 0.000 1.117 243 R CA 1.715 57.749 56.100 -0.109 0.000 0.981 243 R CB -0.531 29.715 30.300 -0.090 0.000 0.870 243 R HN 0.611 nan 8.270 nan 0.000 0.451 244 N N 0.135 118.789 118.700 -0.076 0.000 2.461 244 N HA -0.023 4.714 4.740 -0.005 0.000 0.188 244 N C 0.258 175.729 175.510 -0.065 0.000 1.134 244 N CA 0.475 53.488 53.050 -0.062 0.000 0.878 244 N CB 0.168 38.623 38.487 -0.053 0.000 0.972 244 N HN 0.371 nan 8.380 nan 0.000 0.456 245 N N -0.284 118.369 118.700 -0.078 0.000 2.338 245 N HA 0.258 4.995 4.740 -0.005 0.000 0.251 245 N C 0.381 175.839 175.510 -0.086 0.000 1.199 245 N CA -0.064 52.941 53.050 -0.076 0.000 0.879 245 N CB 0.425 38.870 38.487 -0.070 0.000 1.159 245 N HN 0.097 nan 8.380 nan 0.000 0.514 246 M N -0.253 119.297 119.600 -0.085 0.000 2.337 246 M HA 0.377 4.854 4.480 -0.005 0.000 0.256 246 M C 0.656 176.920 176.300 -0.060 0.000 1.075 246 M CA -0.154 55.098 55.300 -0.080 0.000 1.024 246 M CB 0.238 32.785 32.600 -0.089 0.000 1.429 246 M HN 0.075 nan 8.290 nan 0.000 0.497 247 A N 0.000 122.786 122.820 -0.057 0.000 2.254 247 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 247 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 247 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486