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 3ofo_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.011 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 Q N 0.734 120.538 119.800 0.007 0.000 2.144 2 Q HA 0.362 4.702 4.340 -0.000 0.000 0.305 2 Q C -0.045 175.957 176.000 0.004 0.000 0.876 2 Q CA -0.564 55.242 55.803 0.005 0.000 1.130 2 Q CB 1.038 29.776 28.738 0.000 0.000 1.267 2 Q HN 0.274 nan 8.270 nan 0.000 0.433 3 K N 0.498 120.903 120.400 0.008 0.000 2.274 3 K HA 0.486 4.806 4.320 -0.000 0.000 0.262 3 K C -0.628 175.971 176.600 -0.003 0.000 0.961 3 K CA -0.929 55.358 56.287 0.001 0.000 0.833 3 K CB 2.764 35.275 32.500 0.019 0.000 1.102 3 K HN 0.150 nan 8.250 nan 0.000 0.436 4 V N 2.687 122.588 119.914 -0.021 0.000 2.811 4 V HA 0.004 4.124 4.120 -0.000 0.000 0.302 4 V C -0.020 176.082 176.094 0.013 0.000 1.063 4 V CA -0.158 62.142 62.300 -0.000 0.000 1.088 4 V CB 0.345 32.150 31.823 -0.029 0.000 0.982 4 V HN 0.755 nan 8.190 nan 0.000 0.485 5 H N 8.711 127.770 119.070 -0.018 0.000 3.191 5 H HA 0.189 4.745 4.556 -0.000 0.000 0.261 5 H C -1.395 173.920 175.328 -0.022 0.000 1.013 5 H CA -0.982 55.063 56.048 -0.004 0.000 1.457 5 H CB 1.021 30.812 29.762 0.048 0.000 1.535 5 H HN 0.536 nan 8.280 nan 0.000 0.518 6 P HA -0.205 nan 4.420 nan 0.000 0.220 6 P C 0.694 178.090 177.300 0.161 0.000 1.144 6 P CA 1.215 64.347 63.100 0.054 0.000 0.800 6 P CB 0.514 32.199 31.700 -0.025 0.000 0.772 7 N N 0.176 119.094 118.700 0.363 0.000 2.322 7 N HA -0.016 4.724 4.740 -0.000 0.000 0.186 7 N C 2.153 177.676 175.510 0.021 0.000 1.037 7 N CA 1.502 54.679 53.050 0.213 0.000 0.869 7 N CB -1.175 37.473 38.487 0.268 0.000 1.036 7 N HN -0.057 nan 8.380 nan 0.000 0.439 8 G N 0.392 109.177 108.800 -0.024 0.000 2.485 8 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.221 8 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.221 8 G C 1.407 176.236 174.900 -0.118 0.000 1.115 8 G CA 0.830 45.826 45.100 -0.173 0.000 0.751 8 G HN 0.400 nan 8.290 nan 0.000 0.567 9 I N -0.309 120.238 120.570 -0.037 0.000 3.059 9 I HA 0.142 4.312 4.170 -0.000 0.000 0.270 9 I C 2.305 178.379 176.117 -0.071 0.000 1.238 9 I CA 0.358 61.631 61.300 -0.044 0.000 1.478 9 I CB 0.076 38.064 38.000 -0.019 0.000 1.097 9 I HN -0.079 nan 8.210 nan 0.000 0.455 10 R N -0.051 120.397 120.500 -0.087 0.000 2.112 10 R HA 0.156 4.496 4.340 -0.000 0.000 0.216 10 R C 2.139 178.317 176.300 -0.204 0.000 1.080 10 R CA 0.594 56.634 56.100 -0.100 0.000 0.996 10 R CB -0.971 29.294 30.300 -0.059 0.000 0.902 10 R HN 0.333 nan 8.270 nan 0.000 0.449 11 L N 0.273 121.281 121.223 -0.358 0.000 2.184 11 L HA -0.322 4.018 4.340 -0.000 0.000 0.236 11 L C 2.346 178.833 176.870 -0.638 0.000 1.120 11 L CA 2.078 56.473 54.840 -0.741 0.000 0.844 11 L CB -1.342 40.075 42.059 -1.070 0.000 0.932 11 L HN 0.346 nan 8.230 nan 0.000 0.450 12 G N -0.244 108.365 108.800 -0.318 0.000 2.462 12 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.220 12 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.220 12 G C 0.765 175.660 174.900 -0.008 0.000 1.121 12 G CA 1.191 46.259 45.100 -0.053 0.000 0.758 12 G HN 0.422 nan 8.290 nan 0.000 0.559 13 I N -3.591 116.944 120.570 -0.057 0.000 3.191 13 I HA 0.426 4.596 4.170 -0.000 0.000 0.313 13 I C 1.220 177.317 176.117 -0.033 0.000 1.193 13 I CA -0.585 60.706 61.300 -0.015 0.000 0.968 13 I CB 1.181 39.183 38.000 0.004 0.000 1.262 13 I HN 0.589 nan 8.210 nan 0.000 0.456 14 V N -1.384 118.528 119.914 -0.003 0.000 3.153 14 V HA -0.253 3.867 4.120 -0.000 0.000 0.155 14 V C -0.136 175.947 176.094 -0.020 0.000 0.506 14 V CA 2.060 64.361 62.300 0.001 0.000 1.138 14 V CB -2.514 29.321 31.823 0.020 0.000 1.302 14 V HN 1.175 nan 8.190 nan 0.000 1.024 15 K N 0.092 120.458 120.400 -0.057 0.000 2.579 15 K HA 0.551 4.871 4.320 -0.000 0.000 0.257 15 K C -1.841 174.674 176.600 -0.141 0.000 0.950 15 K CA -0.744 55.488 56.287 -0.092 0.000 0.862 15 K CB 2.246 34.677 32.500 -0.116 0.000 1.317 15 K HN 0.131 nan 8.250 nan 0.000 0.436 16 P HA -0.028 nan 4.420 nan 0.000 0.212 16 P C -0.708 176.624 177.300 0.054 0.000 1.180 16 P CA 0.577 63.692 63.100 0.025 0.000 0.770 16 P CB 0.212 31.919 31.700 0.012 0.000 0.568 17 W N -0.557 120.690 121.300 -0.088 0.000 4.201 17 W HA 0.003 4.663 4.660 -0.000 0.000 0.258 17 W C -0.111 176.322 176.519 -0.145 0.000 1.277 17 W CA -0.590 56.683 57.345 -0.121 0.000 1.481 17 W CB -1.134 28.251 29.460 -0.125 0.000 0.855 17 W HN 0.125 nan 8.180 nan 0.000 0.387 18 N N 1.372 120.100 118.700 0.046 0.000 2.635 18 N HA -0.082 4.658 4.740 -0.000 0.000 0.191 18 N C 0.549 176.028 175.510 -0.052 0.000 1.155 18 N CA 0.840 53.865 53.050 -0.041 0.000 0.927 18 N CB 0.425 38.847 38.487 -0.107 0.000 0.976 18 N HN 0.091 nan 8.380 nan 0.000 0.448 19 S N -1.379 114.284 115.700 -0.061 0.000 2.733 19 S HA 0.336 4.806 4.470 -0.000 0.000 0.294 19 S C 0.396 174.744 174.600 -0.420 0.000 1.149 19 S CA -0.679 57.374 58.200 -0.246 0.000 1.034 19 S CB 1.368 64.352 63.200 -0.360 0.000 1.015 19 S HN 0.098 nan 8.310 nan 0.000 0.486 20 T N 4.666 118.996 114.554 -0.373 0.000 2.971 20 T HA 0.237 4.587 4.350 -0.000 0.000 0.252 20 T C 0.850 175.365 174.700 -0.307 0.000 1.022 20 T CA -0.351 61.555 62.100 -0.324 0.000 0.980 20 T CB -0.143 68.665 68.868 -0.099 0.000 1.044 20 T HN 0.745 nan 8.240 nan 0.000 0.501 21 W N 0.533 121.758 121.300 -0.125 0.000 1.718 21 W HA 0.361 5.021 4.660 -0.000 0.000 0.341 21 W C -0.343 176.119 176.519 -0.095 0.000 1.432 21 W CA -0.732 56.556 57.345 -0.096 0.000 1.578 21 W CB -0.461 28.935 29.460 -0.106 0.000 1.410 21 W HN 0.160 nan 8.180 nan 0.000 0.729 22 F N 0.977 121.114 119.950 0.312 0.000 2.557 22 F HA 0.618 5.145 4.527 -0.000 0.000 0.316 22 F C -0.662 175.251 175.800 0.189 0.000 1.141 22 F CA -0.682 57.420 58.000 0.170 0.000 0.922 22 F CB 1.253 40.273 39.000 0.033 0.000 1.194 22 F HN 0.552 nan 8.300 nan 0.000 0.443 23 A N 4.964 127.778 122.820 -0.010 0.000 2.479 23 A HA 0.569 4.889 4.320 -0.000 0.000 0.296 23 A C -1.630 175.880 177.584 -0.123 0.000 1.121 23 A CA -0.986 51.065 52.037 0.023 0.000 0.743 23 A CB 1.613 20.500 19.000 -0.188 0.000 1.323 23 A HN 0.881 nan 8.150 nan 0.000 0.415 24 N N -1.058 117.736 118.700 0.157 0.000 2.476 24 N HA 0.372 5.112 4.740 -0.000 0.000 0.276 24 N C 1.231 176.861 175.510 0.199 0.000 1.204 24 N CA 0.094 53.258 53.050 0.190 0.000 0.974 24 N CB 1.082 39.714 38.487 0.241 0.000 1.204 24 N HN 0.622 nan 8.380 nan 0.000 0.543 25 T N 0.333 114.989 114.554 0.170 0.000 2.684 25 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 25 T C 1.347 176.126 174.700 0.133 0.000 1.032 25 T CA 1.389 63.570 62.100 0.134 0.000 1.155 25 T CB -0.228 68.680 68.868 0.067 0.000 0.857 25 T HN 0.505 nan 8.240 nan 0.000 0.457 26 K N 1.321 121.784 120.400 0.105 0.000 2.097 26 K HA -0.114 4.205 4.320 -0.000 0.000 0.206 26 K C 2.238 178.881 176.600 0.072 0.000 1.049 26 K CA 1.445 57.776 56.287 0.074 0.000 0.933 26 K CB -0.200 32.334 32.500 0.056 0.000 0.717 26 K HN 0.710 nan 8.250 nan 0.000 0.442 27 E N -0.407 119.840 120.200 0.078 0.000 2.490 27 E HA 0.022 4.372 4.350 -0.000 0.000 0.209 27 E C 1.762 178.404 176.600 0.071 0.000 0.971 27 E CA -0.256 56.163 56.400 0.033 0.000 0.988 27 E CB -0.654 29.022 29.700 -0.041 0.000 1.029 27 E HN 0.161 nan 8.360 nan 0.000 0.496 28 F N 2.640 122.598 119.950 0.013 0.000 2.176 28 F HA -0.326 4.201 4.527 -0.000 0.000 0.301 28 F C 2.250 178.113 175.800 0.104 0.000 1.071 28 F CA 1.775 59.830 58.000 0.091 0.000 1.289 28 F CB 0.182 39.230 39.000 0.080 0.000 1.028 28 F HN 0.183 nan 8.300 nan 0.000 0.494 29 A N -0.017 122.998 122.820 0.325 0.000 1.843 29 A HA -0.161 4.159 4.320 -0.000 0.000 0.213 29 A C 1.662 179.328 177.584 0.138 0.000 1.202 29 A CA 1.725 53.895 52.037 0.222 0.000 0.607 29 A CB -1.051 18.026 19.000 0.129 0.000 0.847 29 A HN 0.398 nan 8.150 nan 0.000 0.445 30 D N 0.061 120.501 120.400 0.067 0.000 2.309 30 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 30 D C 1.561 177.838 176.300 -0.039 0.000 0.968 30 D CA 0.955 54.963 54.000 0.014 0.000 0.882 30 D CB -0.120 40.676 40.800 -0.008 0.000 0.918 30 D HN 0.336 nan 8.370 nan 0.000 0.503 31 N N -0.014 118.627 118.700 -0.100 0.000 2.171 31 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 31 N C 1.461 176.935 175.510 -0.059 0.000 1.021 31 N CA 0.288 53.171 53.050 -0.277 0.000 0.854 31 N CB -0.188 37.837 38.487 -0.770 0.000 0.994 31 N HN 0.092 nan 8.380 nan 0.000 0.426 32 L N 1.315 122.630 121.223 0.153 0.000 2.093 32 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 32 L C 1.661 178.674 176.870 0.239 0.000 1.085 32 L CA 1.663 56.690 54.840 0.312 0.000 0.755 32 L CB -1.092 41.203 42.059 0.394 0.000 0.904 32 L HN 0.091 nan 8.230 nan 0.000 0.435 33 D N -1.581 118.914 120.400 0.159 0.000 2.084 33 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 33 D C 2.407 178.774 176.300 0.111 0.000 0.985 33 D CA 1.462 55.539 54.000 0.128 0.000 0.826 33 D CB 0.101 40.948 40.800 0.078 0.000 0.978 33 D HN 0.237 nan 8.370 nan 0.000 0.456 34 S N -0.546 115.186 115.700 0.053 0.000 2.387 34 S HA -0.209 4.261 4.470 -0.000 0.000 0.230 34 S C 1.477 176.112 174.600 0.059 0.000 1.035 34 S CA 1.744 59.956 58.200 0.020 0.000 1.014 34 S CB -0.414 62.754 63.200 -0.053 0.000 0.836 34 S HN 0.228 nan 8.310 nan 0.000 0.466 35 D N 0.120 120.577 120.400 0.096 0.000 2.096 35 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 35 D C 0.815 177.241 176.300 0.210 0.000 0.980 35 D CA 0.974 55.066 54.000 0.154 0.000 0.860 35 D CB -0.326 40.633 40.800 0.266 0.000 1.005 35 D HN 0.335 nan 8.370 nan 0.000 0.449 36 F N 0.692 120.712 119.950 0.117 0.000 2.707 36 F HA 0.133 4.660 4.527 -0.000 0.000 0.301 36 F C 1.499 177.344 175.800 0.074 0.000 1.314 36 F CA 0.478 58.534 58.000 0.093 0.000 1.443 36 F CB -0.560 38.494 39.000 0.090 0.000 1.124 36 F HN -0.047 nan 8.300 nan 0.000 0.521 37 K N -0.973 119.597 120.400 0.284 0.000 2.521 37 K HA 0.115 4.435 4.320 -0.000 0.000 0.213 37 K C 1.238 177.941 176.600 0.172 0.000 1.223 37 K CA 0.689 57.083 56.287 0.178 0.000 1.013 37 K CB 0.379 32.945 32.500 0.110 0.000 1.017 37 K HN 0.085 nan 8.250 nan 0.000 0.591 38 V N -1.934 118.091 119.914 0.186 0.000 3.212 38 V HA 0.193 4.313 4.120 -0.000 0.000 0.244 38 V C 1.651 177.883 176.094 0.230 0.000 1.151 38 V CA 0.131 62.540 62.300 0.181 0.000 1.119 38 V CB -0.133 31.755 31.823 0.108 0.000 0.838 38 V HN 0.122 nan 8.190 nan 0.000 0.470 39 R N 0.273 120.905 120.500 0.219 0.000 2.189 39 R HA -0.004 4.336 4.340 -0.000 0.000 0.218 39 R C 2.297 178.732 176.300 0.225 0.000 1.074 39 R CA 1.120 57.341 56.100 0.202 0.000 0.991 39 R CB -0.398 30.003 30.300 0.169 0.000 0.883 39 R HN 0.505 nan 8.270 nan 0.000 0.457 40 Q N 0.525 120.476 119.800 0.252 0.000 2.083 40 Q HA -0.160 4.180 4.340 -0.000 0.000 0.198 40 Q C 1.735 177.820 176.000 0.142 0.000 0.969 40 Q CA 1.456 57.358 55.803 0.166 0.000 0.838 40 Q CB -0.090 28.726 28.738 0.131 0.000 0.900 40 Q HN 0.421 nan 8.270 nan 0.000 0.436 41 Y N 0.602 120.939 120.300 0.061 0.000 2.092 41 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 41 Y C 2.038 177.960 175.900 0.037 0.000 1.126 41 Y CA 1.293 59.417 58.100 0.040 0.000 1.111 41 Y CB -0.465 38.016 38.460 0.036 0.000 0.987 41 Y HN 0.053 nan 8.280 nan 0.000 0.489 42 L N 0.656 121.937 121.223 0.096 0.000 1.978 42 L HA -0.293 4.047 4.340 -0.000 0.000 0.218 42 L C 2.855 179.667 176.870 -0.096 0.000 1.075 42 L CA 2.857 57.686 54.840 -0.017 0.000 0.767 42 L CB -1.847 40.285 42.059 0.120 0.000 0.890 42 L HN 0.603 nan 8.230 nan 0.000 0.434 43 T N -3.761 110.780 114.554 -0.022 0.000 2.946 43 T HA -0.243 4.107 4.350 -0.000 0.000 0.271 43 T C 1.921 176.577 174.700 -0.073 0.000 1.104 43 T CA 1.576 63.660 62.100 -0.027 0.000 1.114 43 T CB -0.212 68.664 68.868 0.013 0.000 0.867 43 T HN 0.272 nan 8.240 nan 0.000 0.513 44 K N 0.374 120.699 120.400 -0.125 0.000 2.099 44 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 44 K C 2.610 179.104 176.600 -0.177 0.000 1.047 44 K CA 0.589 56.792 56.287 -0.140 0.000 0.963 44 K CB 0.158 32.574 32.500 -0.141 0.000 0.759 44 K HN 0.251 nan 8.250 nan 0.000 0.451 45 E N 0.428 120.456 120.200 -0.287 0.000 2.076 45 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 45 E C 0.846 177.360 176.600 -0.144 0.000 0.979 45 E CA 0.822 57.071 56.400 -0.252 0.000 0.807 45 E CB 0.279 29.738 29.700 -0.403 0.000 0.761 45 E HN 0.286 nan 8.360 nan 0.000 0.454 46 L N 0.687 121.835 121.223 -0.126 0.000 3.036 46 L HA 0.287 4.627 4.340 -0.000 0.000 0.237 46 L C 1.478 178.318 176.870 -0.051 0.000 1.319 46 L CA -0.435 54.365 54.840 -0.065 0.000 1.112 46 L CB 0.179 42.214 42.059 -0.039 0.000 1.480 46 L HN -0.023 nan 8.230 nan 0.000 0.506 47 A N 1.036 123.820 122.820 -0.061 0.000 1.832 47 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 47 A C 2.171 179.733 177.584 -0.037 0.000 1.200 47 A CA 1.202 53.210 52.037 -0.049 0.000 0.610 47 A CB -0.136 18.828 19.000 -0.059 0.000 0.842 47 A HN 0.420 nan 8.150 nan 0.000 0.444 48 K N 0.275 120.653 120.400 -0.036 0.000 2.442 48 K HA 0.078 4.398 4.320 -0.000 0.000 0.198 48 K C 1.053 177.641 176.600 -0.021 0.000 1.044 48 K CA 0.642 56.913 56.287 -0.027 0.000 0.948 48 K CB -0.269 32.216 32.500 -0.026 0.000 0.762 48 K HN 0.381 nan 8.250 nan 0.000 0.472 49 A N 1.491 124.298 122.820 -0.022 0.000 2.840 49 A HA 0.074 4.394 4.320 -0.000 0.000 0.269 49 A C 0.369 177.948 177.584 -0.008 0.000 1.439 49 A CA -0.176 51.853 52.037 -0.014 0.000 1.083 49 A CB -0.385 18.606 19.000 -0.014 0.000 1.019 49 A HN 0.141 nan 8.150 nan 0.000 0.607 50 S N -0.703 114.992 115.700 -0.009 0.000 3.252 50 S HA -0.149 4.321 4.470 -0.000 0.000 0.349 50 S C 0.409 175.011 174.600 0.004 0.000 0.899 50 S CA 0.723 58.920 58.200 -0.004 0.000 1.273 50 S CB -1.538 61.661 63.200 -0.002 0.000 0.868 50 S HN 1.001 nan 8.310 nan 0.000 0.472 51 V N 2.277 122.193 119.914 0.004 0.000 2.686 51 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 51 V C 1.087 177.190 176.094 0.017 0.000 1.055 51 V CA 0.937 63.247 62.300 0.017 0.000 1.050 51 V CB 1.789 33.621 31.823 0.015 0.000 0.984 51 V HN 0.760 nan 8.190 nan 0.000 0.482 52 S N 5.637 121.358 115.700 0.034 0.000 2.619 52 S HA 0.367 4.837 4.470 -0.000 0.000 0.238 52 S C 0.587 175.187 174.600 -0.001 0.000 1.068 52 S CA -0.193 58.018 58.200 0.019 0.000 0.926 52 S CB 0.193 63.415 63.200 0.037 0.000 0.864 52 S HN 0.806 nan 8.310 nan 0.000 0.493 53 R N 0.723 121.231 120.500 0.014 0.000 3.325 53 R HA 0.266 4.606 4.340 -0.000 0.000 0.296 53 R C -2.059 174.218 176.300 -0.040 0.000 1.157 53 R CA -0.423 55.641 56.100 -0.060 0.000 1.156 53 R CB 0.564 30.762 30.300 -0.170 0.000 1.293 53 R HN 0.441 nan 8.270 nan 0.000 0.405 54 I N 2.445 123.004 120.570 -0.018 0.000 2.385 54 I HA 0.591 4.761 4.170 -0.000 0.000 0.294 54 I C -0.986 175.121 176.117 -0.016 0.000 0.988 54 I CA -0.147 61.170 61.300 0.027 0.000 1.265 54 I CB 1.773 39.799 38.000 0.043 0.000 1.388 54 I HN 0.178 nan 8.210 nan 0.000 0.480 55 V N 6.945 126.880 119.914 0.035 0.000 2.815 55 V HA 0.599 4.719 4.120 -0.000 0.000 0.314 55 V C -0.065 176.068 176.094 0.064 0.000 1.064 55 V CA -0.608 61.705 62.300 0.023 0.000 0.952 55 V CB 1.876 33.724 31.823 0.042 0.000 1.020 55 V HN 0.735 nan 8.190 nan 0.000 0.439 56 I N 2.703 123.320 120.570 0.079 0.000 2.656 56 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 56 I C -0.998 175.266 176.117 0.246 0.000 1.144 56 I CA -0.307 61.083 61.300 0.150 0.000 1.038 56 I CB 2.241 40.348 38.000 0.179 0.000 1.244 56 I HN 0.805 nan 8.210 nan 0.000 0.420 57 E N 6.352 126.690 120.200 0.231 0.000 2.291 57 E HA 0.439 4.789 4.350 -0.000 0.000 0.276 57 E C -1.403 175.286 176.600 0.149 0.000 0.896 57 E CA -1.103 55.452 56.400 0.258 0.000 0.774 57 E CB 1.841 31.625 29.700 0.140 0.000 1.227 57 E HN 0.416 nan 8.360 nan 0.000 0.413 58 R N 2.590 123.162 120.500 0.119 0.000 2.937 58 R HA 0.280 4.620 4.340 -0.000 0.000 0.264 58 R C -2.414 173.880 176.300 -0.011 0.000 1.334 58 R CA -1.931 54.137 56.100 -0.052 0.000 1.516 58 R CB 0.048 30.172 30.300 -0.294 0.000 1.187 58 R HN 0.402 nan 8.270 nan 0.000 0.609 59 P HA -0.045 nan 4.420 nan 0.000 0.254 59 P C 0.052 177.342 177.300 -0.017 0.000 1.186 59 P CA 0.317 63.420 63.100 0.005 0.000 0.868 59 P CB 0.240 31.943 31.700 0.005 0.000 0.856 60 A N 5.007 127.817 122.820 -0.017 0.000 1.596 60 A HA -0.211 4.109 4.320 -0.000 0.000 0.331 60 A C 0.780 178.340 177.584 -0.039 0.000 0.991 60 A CA 0.564 52.584 52.037 -0.029 0.000 1.487 60 A CB -1.116 17.868 19.000 -0.027 0.000 0.709 60 A HN 0.589 nan 8.150 nan 0.000 0.181 61 K N -0.542 119.824 120.400 -0.056 0.000 4.418 61 K HA -0.105 4.215 4.320 -0.000 0.000 0.285 61 K C -0.035 176.533 176.600 -0.054 0.000 0.874 61 K CA 1.478 57.729 56.287 -0.061 0.000 0.844 61 K CB -1.882 30.589 32.500 -0.048 0.000 1.691 61 K HN 2.020 nan 8.250 nan 0.000 0.433 62 S N 0.249 115.910 115.700 -0.064 0.000 2.754 62 S HA 0.459 4.929 4.470 -0.000 0.000 0.302 62 S C -1.336 173.232 174.600 -0.053 0.000 0.922 62 S CA -0.933 57.237 58.200 -0.050 0.000 0.822 62 S CB 0.911 64.092 63.200 -0.032 0.000 1.020 62 S HN 0.397 nan 8.310 nan 0.000 0.475 63 I N 4.383 124.926 120.570 -0.045 0.000 2.740 63 I HA 0.620 4.790 4.170 -0.000 0.000 0.303 63 I C 0.563 176.678 176.117 -0.003 0.000 1.044 63 I CA -0.845 60.435 61.300 -0.034 0.000 1.064 63 I CB 1.841 39.810 38.000 -0.052 0.000 1.249 63 I HN 0.899 nan 8.210 nan 0.000 0.433 64 R N 3.375 123.888 120.500 0.022 0.000 2.167 64 R HA 0.304 4.644 4.340 -0.000 0.000 0.195 64 R C -0.329 175.997 176.300 0.044 0.000 1.027 64 R CA 0.266 56.385 56.100 0.032 0.000 1.114 64 R CB 0.619 30.944 30.300 0.042 0.000 1.075 64 R HN 0.463 nan 8.270 nan 0.000 0.538 65 V N 2.725 122.676 119.914 0.062 0.000 4.697 65 V HA -0.213 3.907 4.120 -0.000 0.000 0.409 65 V C -0.921 175.219 176.094 0.077 0.000 0.683 65 V CA 1.194 63.538 62.300 0.072 0.000 1.630 65 V CB -1.296 30.566 31.823 0.064 0.000 1.964 65 V HN 0.429 nan 8.190 nan 0.000 0.478 66 T N 6.745 121.359 114.554 0.100 0.000 2.749 66 T HA 0.555 4.905 4.350 -0.000 0.000 0.295 66 T C 0.297 175.106 174.700 0.183 0.000 0.936 66 T CA -0.252 61.920 62.100 0.120 0.000 1.060 66 T CB 0.970 69.931 68.868 0.155 0.000 0.904 66 T HN 0.471 nan 8.240 nan 0.000 0.500 67 I N 4.537 125.182 120.570 0.126 0.000 2.307 67 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 67 I C 0.599 176.798 176.117 0.137 0.000 1.054 67 I CA -0.585 60.797 61.300 0.137 0.000 1.218 67 I CB 0.369 38.416 38.000 0.079 0.000 1.398 67 I HN 0.576 nan 8.210 nan 0.000 0.475 68 H N 4.657 123.733 119.070 0.010 0.000 2.819 68 H HA 0.188 4.744 4.556 -0.000 0.000 0.303 68 H C 0.195 175.524 175.328 0.002 0.000 1.058 68 H CA 0.095 56.146 56.048 0.006 0.000 1.471 68 H CB 1.295 31.059 29.762 0.003 0.000 1.480 68 H HN 0.440 nan 8.280 nan 0.000 0.517 69 T N 0.751 115.345 114.554 0.066 0.000 2.883 69 T HA 0.507 4.857 4.350 -0.000 0.000 0.296 69 T C 0.135 174.847 174.700 0.020 0.000 1.117 69 T CA -0.205 61.918 62.100 0.039 0.000 1.006 69 T CB 1.568 70.450 68.868 0.022 0.000 1.191 69 T HN 0.573 nan 8.240 nan 0.000 0.508 70 A N 2.053 124.881 122.820 0.015 0.000 2.470 70 A HA 0.479 4.799 4.320 -0.000 0.000 0.251 70 A C 1.043 178.628 177.584 0.002 0.000 1.245 70 A CA -0.218 51.824 52.037 0.008 0.000 0.932 70 A CB -0.064 18.942 19.000 0.009 0.000 1.037 70 A HN 0.659 nan 8.150 nan 0.000 0.522 71 R N 0.366 120.867 120.500 0.001 0.000 2.583 71 R HA 0.169 4.509 4.340 -0.000 0.000 0.282 71 R C -2.171 174.127 176.300 -0.003 0.000 1.288 71 R CA -1.013 55.085 56.100 -0.002 0.000 1.415 71 R CB 0.833 31.131 30.300 -0.003 0.000 1.331 71 R HN 0.146 nan 8.270 nan 0.000 0.719 72 P HA -0.171 nan 4.420 nan 0.000 0.214 72 P C 1.291 178.588 177.300 -0.004 0.000 1.163 72 P CA 2.044 65.140 63.100 -0.006 0.000 0.889 72 P CB 0.065 31.758 31.700 -0.013 0.000 0.790 73 G N 0.139 108.936 108.800 -0.005 0.000 2.507 73 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 73 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 73 G C 1.677 176.576 174.900 -0.002 0.000 1.119 73 G CA 0.543 45.641 45.100 -0.003 0.000 0.751 73 G HN 0.317 nan 8.290 nan 0.000 0.574 74 I N 0.152 120.720 120.570 -0.002 0.000 2.617 74 I HA -0.050 4.120 4.170 -0.000 0.000 0.256 74 I C 2.367 178.483 176.117 -0.001 0.000 1.167 74 I CA 0.404 61.703 61.300 -0.002 0.000 1.469 74 I CB 0.244 38.242 38.000 -0.004 0.000 1.098 74 I HN 0.069 nan 8.210 nan 0.000 0.436 75 V N 0.697 120.611 119.914 0.001 0.000 2.788 75 V HA -0.138 3.981 4.120 -0.000 0.000 0.251 75 V C 2.057 178.157 176.094 0.010 0.000 1.068 75 V CA 1.271 63.574 62.300 0.005 0.000 1.090 75 V CB 0.042 31.870 31.823 0.008 0.000 0.710 75 V HN 0.328 nan 8.190 nan 0.000 0.467 76 I N -0.526 120.047 120.570 0.006 0.000 2.703 76 I HA 0.276 4.446 4.170 -0.000 0.000 0.259 76 I C 1.510 177.632 176.117 0.007 0.000 1.151 76 I CA 0.992 62.296 61.300 0.007 0.000 1.470 76 I CB -0.289 37.712 38.000 0.002 0.000 1.112 76 I HN 0.492 nan 8.210 nan 0.000 0.437 77 G N 1.455 110.258 108.800 0.005 0.000 2.642 77 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.231 77 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.231 77 G C -0.067 174.835 174.900 0.004 0.000 1.338 77 G CA -0.388 44.715 45.100 0.005 0.000 0.883 77 G HN 0.276 nan 8.290 nan 0.000 0.570 78 K N 0.645 121.047 120.400 0.004 0.000 2.292 78 K HA 0.406 4.726 4.320 -0.000 0.000 0.290 78 K C 0.347 176.949 176.600 0.003 0.000 1.083 78 K CA -0.009 56.280 56.287 0.003 0.000 0.918 78 K CB -0.024 32.478 32.500 0.003 0.000 1.089 78 K HN 0.556 nan 8.250 nan 0.000 0.473 79 K N 2.898 123.300 120.400 0.002 0.000 3.156 79 K HA -0.240 4.080 4.320 -0.000 0.000 0.266 79 K C 0.476 177.078 176.600 0.003 0.000 0.966 79 K CA 1.132 57.420 56.287 0.002 0.000 0.719 79 K CB -1.682 30.819 32.500 0.002 0.000 1.333 79 K HN 1.097 nan 8.250 nan 0.000 0.468 80 G N -1.107 107.695 108.800 0.004 0.000 2.176 80 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.232 80 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.232 80 G C 0.729 175.635 174.900 0.010 0.000 0.986 80 G CA 0.494 45.598 45.100 0.006 0.000 0.643 80 G HN 0.464 nan 8.290 nan 0.000 0.522 81 E N 0.789 120.994 120.200 0.010 0.000 2.023 81 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 81 E C 1.673 178.284 176.600 0.018 0.000 1.003 81 E CA 1.515 57.923 56.400 0.012 0.000 0.809 81 E CB -0.314 29.392 29.700 0.010 0.000 0.755 81 E HN 0.406 nan 8.360 nan 0.000 0.449 82 D N 0.043 120.453 120.400 0.017 0.000 2.265 82 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 82 D C 1.901 178.221 176.300 0.033 0.000 0.977 82 D CA 0.673 54.687 54.000 0.023 0.000 0.871 82 D CB 0.257 41.067 40.800 0.015 0.000 0.925 82 D HN 0.116 nan 8.370 nan 0.000 0.485 83 V N 0.319 120.249 119.914 0.028 0.000 2.992 83 V HA -0.101 4.019 4.120 -0.000 0.000 0.250 83 V C 2.207 178.320 176.094 0.032 0.000 1.090 83 V CA 0.779 63.099 62.300 0.032 0.000 1.101 83 V CB 0.285 32.121 31.823 0.022 0.000 0.743 83 V HN 0.038 nan 8.190 nan 0.000 0.468 84 E N 2.318 122.533 120.200 0.025 0.000 2.006 84 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 84 E C 2.077 178.693 176.600 0.027 0.000 0.993 84 E CA 2.026 58.438 56.400 0.020 0.000 0.808 84 E CB -0.454 29.255 29.700 0.015 0.000 0.764 84 E HN 0.643 nan 8.360 nan 0.000 0.449 85 K N 0.387 120.808 120.400 0.035 0.000 2.304 85 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 85 K C 2.152 178.792 176.600 0.068 0.000 1.044 85 K CA 1.762 58.078 56.287 0.048 0.000 0.932 85 K CB -0.464 32.071 32.500 0.058 0.000 0.735 85 K HN 0.237 nan 8.250 nan 0.000 0.468 86 L N 0.484 121.754 121.223 0.078 0.000 2.202 86 L HA 0.042 4.382 4.340 -0.000 0.000 0.205 86 L C 2.549 179.436 176.870 0.029 0.000 1.083 86 L CA 0.534 55.438 54.840 0.107 0.000 0.790 86 L CB -0.316 41.829 42.059 0.143 0.000 0.942 86 L HN 0.138 nan 8.230 nan 0.000 0.452 87 R N 0.837 121.347 120.500 0.017 0.000 2.103 87 R HA -0.255 4.085 4.340 -0.000 0.000 0.234 87 R C 2.239 178.518 176.300 -0.035 0.000 1.132 87 R CA 1.914 58.009 56.100 -0.007 0.000 0.925 87 R CB -0.509 29.789 30.300 -0.004 0.000 0.842 87 R HN 0.195 nan 8.270 nan 0.000 0.430 88 K N 0.705 121.087 120.400 -0.030 0.000 2.032 88 K HA -0.250 4.070 4.320 -0.000 0.000 0.218 88 K C 2.101 178.647 176.600 -0.091 0.000 1.054 88 K CA 2.723 58.983 56.287 -0.045 0.000 0.941 88 K CB -0.275 32.209 32.500 -0.026 0.000 0.720 88 K HN 0.193 nan 8.250 nan 0.000 0.449 89 V N -1.141 118.687 119.914 -0.143 0.000 2.237 89 V HA -0.204 3.915 4.120 -0.000 0.000 0.245 89 V C 2.291 178.202 176.094 -0.305 0.000 1.046 89 V CA 1.912 64.033 62.300 -0.299 0.000 1.007 89 V CB -1.021 30.427 31.823 -0.625 0.000 0.638 89 V HN 0.157 nan 8.190 nan 0.000 0.445 90 V N 1.036 120.791 119.914 -0.265 0.000 2.469 90 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 90 V C 2.944 178.973 176.094 -0.109 0.000 1.064 90 V CA 2.237 64.437 62.300 -0.166 0.000 1.066 90 V CB -1.372 30.410 31.823 -0.068 0.000 0.667 90 V HN 0.652 nan 8.190 nan 0.000 0.461 91 A N -0.665 122.099 122.820 -0.094 0.000 1.898 91 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 91 A C 1.621 179.160 177.584 -0.074 0.000 1.183 91 A CA 1.306 53.301 52.037 -0.070 0.000 0.622 91 A CB -0.292 18.676 19.000 -0.053 0.000 0.824 91 A HN 0.524 nan 8.150 nan 0.000 0.444 92 D N -0.629 119.719 120.400 -0.087 0.000 2.870 92 D HA 0.335 4.975 4.640 -0.000 0.000 0.241 92 D C 0.492 176.738 176.300 -0.090 0.000 1.234 92 D CA 0.327 54.280 54.000 -0.078 0.000 0.844 92 D CB 0.296 41.054 40.800 -0.071 0.000 1.051 92 D HN 0.507 nan 8.370 nan 0.000 0.469 93 I N -0.794 119.721 120.570 -0.092 0.000 5.251 93 I HA -0.003 4.167 4.170 -0.000 0.000 0.340 93 I C 1.887 177.965 176.117 -0.065 0.000 1.201 93 I CA 0.145 61.394 61.300 -0.085 0.000 1.500 93 I CB 0.337 38.260 38.000 -0.127 0.000 1.636 93 I HN -0.051 nan 8.210 nan 0.000 0.561 94 A N 0.627 123.405 122.820 -0.071 0.000 1.878 94 A HA 0.392 4.712 4.320 -0.000 0.000 0.213 94 A C 1.741 179.280 177.584 -0.075 0.000 1.192 94 A CA 1.472 53.465 52.037 -0.072 0.000 0.619 94 A CB -0.407 18.548 19.000 -0.075 0.000 0.837 94 A HN 0.671 nan 8.150 nan 0.000 0.446 95 G N -1.749 107.010 108.800 -0.067 0.000 2.135 95 G HA2 0.159 4.119 3.960 -0.000 0.000 0.183 95 G HA3 0.159 4.119 3.960 -0.000 0.000 0.183 95 G C 0.083 174.946 174.900 -0.061 0.000 1.004 95 G CA 0.257 45.320 45.100 -0.061 0.000 0.677 95 G HN 2.032 nan 8.290 nan 0.000 0.512 96 V N -4.330 115.547 119.914 -0.061 0.000 3.236 96 V HA 0.869 4.989 4.120 -0.000 0.000 0.287 96 V C -2.426 173.639 176.094 -0.049 0.000 1.491 96 V CA -1.561 60.705 62.300 -0.056 0.000 1.037 96 V CB 1.603 33.385 31.823 -0.068 0.000 1.160 96 V HN 0.225 nan 8.190 nan 0.000 0.453 97 P HA 0.468 nan 4.420 nan 0.000 0.271 97 P C -0.406 176.875 177.300 -0.031 0.000 1.233 97 P CA 0.500 63.580 63.100 -0.032 0.000 0.795 97 P CB 0.750 32.434 31.700 -0.026 0.000 0.936 98 A N 0.779 123.585 122.820 -0.023 0.000 2.541 98 A HA 0.353 4.673 4.320 -0.000 0.000 0.285 98 A C -0.492 177.088 177.584 -0.006 0.000 1.058 98 A CA -0.662 51.365 52.037 -0.017 0.000 0.886 98 A CB 0.503 19.490 19.000 -0.021 0.000 1.411 98 A HN 0.442 nan 8.150 nan 0.000 0.403 99 Q N 0.494 120.293 119.800 -0.001 0.000 2.492 99 Q HA 0.642 4.982 4.340 -0.000 0.000 0.238 99 Q C -0.112 175.896 176.000 0.013 0.000 1.045 99 Q CA 0.313 56.119 55.803 0.005 0.000 0.934 99 Q CB 1.283 30.025 28.738 0.006 0.000 1.276 99 Q HN 0.786 nan 8.270 nan 0.000 0.521 100 I N 1.022 121.601 120.570 0.016 0.000 2.563 100 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 100 I C -1.650 174.480 176.117 0.021 0.000 1.123 100 I CA -0.711 60.605 61.300 0.025 0.000 1.059 100 I CB 1.160 39.179 38.000 0.030 0.000 1.229 100 I HN 0.571 nan 8.210 nan 0.000 0.442 101 N N 7.158 125.872 118.700 0.023 0.000 2.476 101 N HA 0.585 5.325 4.740 -0.000 0.000 0.275 101 N C -0.718 174.792 175.510 -0.001 0.000 1.190 101 N CA -0.349 52.705 53.050 0.007 0.000 0.977 101 N CB 1.531 40.020 38.487 0.004 0.000 1.200 101 N HN 0.529 nan 8.380 nan 0.000 0.515 102 I N -1.828 118.725 120.570 -0.030 0.000 2.796 102 I HA 0.483 4.653 4.170 -0.000 0.000 0.279 102 I C -0.082 175.975 176.117 -0.100 0.000 1.289 102 I CA -1.807 59.467 61.300 -0.043 0.000 1.021 102 I CB 0.347 38.335 38.000 -0.021 0.000 1.414 102 I HN 0.361 nan 8.210 nan 0.000 0.562 103 A N 3.185 125.879 122.820 -0.210 0.000 2.450 103 A HA 0.460 4.780 4.320 -0.000 0.000 0.255 103 A C 0.442 177.894 177.584 -0.220 0.000 1.096 103 A CA -0.080 51.750 52.037 -0.345 0.000 0.778 103 A CB 0.311 18.761 19.000 -0.916 0.000 1.031 103 A HN 0.732 nan 8.150 nan 0.000 0.494 104 E N 0.883 121.002 120.200 -0.135 0.000 2.351 104 E HA 0.491 4.841 4.350 -0.000 0.000 0.255 104 E C -1.105 175.476 176.600 -0.033 0.000 1.188 104 E CA -0.428 55.935 56.400 -0.062 0.000 0.940 104 E CB 1.046 30.721 29.700 -0.041 0.000 1.094 104 E HN 0.353 nan 8.360 nan 0.000 0.474 105 V N 4.084 123.997 119.914 -0.002 0.000 2.327 105 V HA 0.129 4.249 4.120 -0.000 0.000 0.272 105 V C -0.372 175.729 176.094 0.012 0.000 1.019 105 V CA -0.806 61.506 62.300 0.021 0.000 0.814 105 V CB 0.737 32.581 31.823 0.034 0.000 1.040 105 V HN 0.553 nan 8.190 nan 0.000 0.440 106 R N 4.687 125.193 120.500 0.010 0.000 2.586 106 R HA 0.065 4.405 4.340 -0.000 0.000 0.346 106 R C -0.219 176.086 176.300 0.008 0.000 1.044 106 R CA 0.231 56.335 56.100 0.006 0.000 1.004 106 R CB -1.111 29.191 30.300 0.004 0.000 0.968 106 R HN 0.740 nan 8.270 nan 0.000 0.438 107 K N 2.901 123.304 120.400 0.006 0.000 6.320 107 K HA -0.082 4.238 4.320 -0.000 0.000 0.744 107 K C -2.098 174.508 176.600 0.010 0.000 1.766 107 K CA 0.390 56.681 56.287 0.006 0.000 1.669 107 K CB -0.454 32.049 32.500 0.005 0.000 2.014 107 K HN 0.421 nan 8.250 nan 0.000 0.322 108 P HA -0.163 nan 4.420 nan 0.000 0.217 108 P C 0.484 177.790 177.300 0.010 0.000 1.151 108 P CA 1.331 64.437 63.100 0.010 0.000 0.828 108 P CB 0.235 31.939 31.700 0.006 0.000 0.788 109 E N -0.504 119.702 120.200 0.009 0.000 2.510 109 E HA -0.044 4.306 4.350 -0.000 0.000 0.202 109 E C 1.592 178.204 176.600 0.020 0.000 1.072 109 E CA 0.455 56.862 56.400 0.012 0.000 0.883 109 E CB -0.547 29.159 29.700 0.009 0.000 0.818 109 E HN 0.219 nan 8.360 nan 0.000 0.548 110 L N 0.126 121.361 121.223 0.019 0.000 2.590 110 L HA 0.144 4.484 4.340 -0.000 0.000 0.227 110 L C 0.293 177.179 176.870 0.025 0.000 1.099 110 L CA 0.344 55.198 54.840 0.024 0.000 0.872 110 L CB -0.166 41.903 42.059 0.017 0.000 1.088 110 L HN 0.080 nan 8.230 nan 0.000 0.479 111 D N 0.282 120.694 120.400 0.019 0.000 2.316 111 D HA 0.321 4.961 4.640 -0.000 0.000 0.245 111 D C 1.206 177.508 176.300 0.003 0.000 1.171 111 D CA 0.274 54.281 54.000 0.012 0.000 0.856 111 D CB 1.821 42.627 40.800 0.011 0.000 1.090 111 D HN 0.100 nan 8.370 nan 0.000 0.476 112 A N 4.806 127.625 122.820 -0.002 0.000 1.903 112 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 112 A C 1.976 179.522 177.584 -0.063 0.000 1.191 112 A CA 1.904 53.926 52.037 -0.025 0.000 0.638 112 A CB -0.481 18.490 19.000 -0.048 0.000 0.823 112 A HN 0.571 nan 8.150 nan 0.000 0.451 113 K N -0.069 120.288 120.400 -0.072 0.000 1.969 113 K HA -0.047 4.273 4.320 -0.000 0.000 0.216 113 K C 1.790 178.362 176.600 -0.046 0.000 1.048 113 K CA 1.899 58.140 56.287 -0.077 0.000 0.948 113 K CB -0.894 31.567 32.500 -0.065 0.000 0.726 113 K HN 0.419 nan 8.250 nan 0.000 0.442 114 L N 0.121 121.329 121.223 -0.026 0.000 2.129 114 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 114 L C 2.327 179.190 176.870 -0.011 0.000 1.087 114 L CA 0.938 55.770 54.840 -0.014 0.000 0.757 114 L CB -0.445 41.613 42.059 -0.003 0.000 0.896 114 L HN 0.053 nan 8.230 nan 0.000 0.434 115 V N -0.328 119.581 119.914 -0.009 0.000 2.358 115 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 115 V C 2.664 178.756 176.094 -0.003 0.000 1.047 115 V CA 1.774 64.074 62.300 0.000 0.000 1.035 115 V CB -0.509 31.322 31.823 0.014 0.000 0.658 115 V HN 0.487 nan 8.190 nan 0.000 0.452 116 A N -0.148 122.660 122.820 -0.021 0.000 1.858 116 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 116 A C 1.945 179.517 177.584 -0.020 0.000 1.190 116 A CA 1.968 53.989 52.037 -0.027 0.000 0.617 116 A CB -0.802 18.154 19.000 -0.073 0.000 0.827 116 A HN 0.515 nan 8.150 nan 0.000 0.443 117 D N -0.461 119.921 120.400 -0.029 0.000 2.271 117 D HA -0.110 4.530 4.640 -0.000 0.000 0.207 117 D C 2.087 178.378 176.300 -0.015 0.000 0.983 117 D CA 1.382 55.366 54.000 -0.026 0.000 0.878 117 D CB -0.169 40.614 40.800 -0.029 0.000 0.920 117 D HN 0.428 nan 8.370 nan 0.000 0.479 118 S N -0.477 115.218 115.700 -0.008 0.000 2.356 118 S HA 0.002 4.471 4.470 -0.000 0.000 0.219 118 S C 2.039 176.643 174.600 0.006 0.000 1.036 118 S CA 0.123 58.321 58.200 -0.002 0.000 0.965 118 S CB -0.169 63.030 63.200 -0.002 0.000 0.864 118 S HN 0.150 nan 8.310 nan 0.000 0.471 119 I N 1.454 122.032 120.570 0.013 0.000 2.315 119 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 119 I C 2.436 178.573 176.117 0.034 0.000 1.125 119 I CA 1.304 62.622 61.300 0.030 0.000 1.392 119 I CB -0.645 37.382 38.000 0.045 0.000 1.065 119 I HN 0.373 nan 8.210 nan 0.000 0.424 120 T N 0.116 114.681 114.554 0.018 0.000 2.545 120 T HA -0.189 4.161 4.350 -0.000 0.000 0.261 120 T C 1.915 176.621 174.700 0.010 0.000 1.097 120 T CA 2.041 64.149 62.100 0.012 0.000 1.189 120 T CB -0.279 68.584 68.868 -0.007 0.000 0.863 120 T HN 0.304 nan 8.240 nan 0.000 0.405 121 S N 1.402 117.102 115.700 -0.000 0.000 2.488 121 S HA -0.121 4.349 4.470 -0.000 0.000 0.246 121 S C 2.067 176.674 174.600 0.011 0.000 0.992 121 S CA 0.749 58.948 58.200 -0.001 0.000 0.963 121 S CB -0.313 62.882 63.200 -0.008 0.000 0.754 121 S HN 0.412 nan 8.310 nan 0.000 0.519 122 Q N 0.741 120.553 119.800 0.021 0.000 2.089 122 Q HA 0.119 4.459 4.340 -0.000 0.000 0.195 122 Q C 2.305 178.335 176.000 0.049 0.000 0.963 122 Q CA 0.783 56.605 55.803 0.032 0.000 0.834 122 Q CB -0.433 28.326 28.738 0.034 0.000 0.906 122 Q HN 0.521 nan 8.270 nan 0.000 0.452 123 L N 0.658 121.915 121.223 0.057 0.000 2.046 123 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 123 L C 2.256 179.153 176.870 0.045 0.000 1.077 123 L CA 1.272 56.152 54.840 0.067 0.000 0.747 123 L CB -0.567 41.526 42.059 0.056 0.000 0.896 123 L HN 0.222 nan 8.230 nan 0.000 0.432 124 E N 0.008 120.223 120.200 0.025 0.000 2.150 124 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 124 E C 2.383 178.999 176.600 0.026 0.000 0.985 124 E CA 0.649 57.059 56.400 0.017 0.000 0.814 124 E CB 0.052 29.754 29.700 0.004 0.000 0.752 124 E HN 0.351 nan 8.360 nan 0.000 0.466 125 R N 0.108 120.624 120.500 0.028 0.000 2.115 125 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 125 R C 0.473 176.798 176.300 0.040 0.000 1.100 125 R CA 0.641 56.758 56.100 0.028 0.000 0.980 125 R CB 0.199 30.512 30.300 0.022 0.000 0.875 125 R HN -0.106 nan 8.270 nan 0.000 0.445 126 R N -0.583 119.950 120.500 0.055 0.000 3.005 126 R HA -0.087 4.253 4.340 -0.000 0.000 0.285 126 R C -1.319 175.024 176.300 0.071 0.000 1.084 126 R CA 0.511 56.654 56.100 0.073 0.000 0.720 126 R CB -1.961 28.378 30.300 0.065 0.000 1.505 126 R HN 0.119 nan 8.270 nan 0.000 0.401 127 V N -1.197 118.761 119.914 0.074 0.000 2.630 127 V HA 0.712 4.832 4.120 -0.000 0.000 0.305 127 V C 0.974 177.130 176.094 0.104 0.000 1.046 127 V CA -0.992 61.348 62.300 0.067 0.000 0.934 127 V CB 1.787 33.635 31.823 0.042 0.000 1.003 127 V HN 0.331 nan 8.190 nan 0.000 0.451 128 M N 4.735 124.385 119.600 0.084 0.000 2.327 128 M HA 0.182 4.662 4.480 -0.000 0.000 0.353 128 M C 0.599 176.951 176.300 0.086 0.000 1.539 128 M CA 0.215 55.580 55.300 0.108 0.000 1.039 128 M CB 0.120 32.728 32.600 0.013 0.000 1.967 128 M HN 0.840 nan 8.290 nan 0.000 0.459 129 F N 3.375 123.352 119.950 0.045 0.000 2.120 129 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 129 F C 1.656 177.474 175.800 0.030 0.000 1.095 129 F CA 1.512 59.539 58.000 0.045 0.000 1.249 129 F CB -0.810 38.231 39.000 0.069 0.000 0.995 129 F HN 0.577 nan 8.300 nan 0.000 0.480 130 R N 0.774 120.631 120.500 -1.071 0.000 2.094 130 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 130 R C 2.440 178.535 176.300 -0.342 0.000 1.137 130 R CA 2.345 58.007 56.100 -0.729 0.000 0.943 130 R CB -0.501 29.371 30.300 -0.714 0.000 0.850 130 R HN 0.354 nan 8.270 nan 0.000 0.433 131 R N -0.106 120.245 120.500 -0.249 0.000 2.117 131 R HA -0.144 4.196 4.340 -0.000 0.000 0.243 131 R C 2.245 178.468 176.300 -0.128 0.000 1.143 131 R CA 1.485 57.492 56.100 -0.155 0.000 0.968 131 R CB -0.480 29.763 30.300 -0.095 0.000 0.863 131 R HN 0.272 nan 8.270 nan 0.000 0.444 132 A N 1.537 124.302 122.820 -0.091 0.000 1.897 132 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 132 A C 2.267 179.808 177.584 -0.072 0.000 1.181 132 A CA 1.056 53.064 52.037 -0.049 0.000 0.620 132 A CB -0.318 18.688 19.000 0.010 0.000 0.821 132 A HN 0.177 nan 8.150 nan 0.000 0.443 133 M N -0.426 119.117 119.600 -0.095 0.000 2.132 133 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 133 M C 2.195 178.329 176.300 -0.277 0.000 1.065 133 M CA 1.993 57.221 55.300 -0.121 0.000 1.122 133 M CB -0.573 31.980 32.600 -0.079 0.000 1.365 133 M HN 0.396 nan 8.290 nan 0.000 0.411 134 K N 0.890 121.052 120.400 -0.397 0.000 2.001 134 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 134 K C 2.298 178.741 176.600 -0.263 0.000 1.050 134 K CA 1.661 57.662 56.287 -0.476 0.000 0.934 134 K CB -0.049 32.232 32.500 -0.366 0.000 0.718 134 K HN 0.161 nan 8.250 nan 0.000 0.443 135 R N 0.180 120.579 120.500 -0.168 0.000 2.103 135 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 135 R C 2.334 178.587 176.300 -0.078 0.000 1.142 135 R CA 1.552 57.591 56.100 -0.101 0.000 0.960 135 R CB -1.141 29.117 30.300 -0.071 0.000 0.858 135 R HN 0.425 nan 8.270 nan 0.000 0.439 136 A N 0.602 123.376 122.820 -0.076 0.000 1.858 136 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 136 A C 2.553 180.123 177.584 -0.025 0.000 1.190 136 A CA 1.721 53.737 52.037 -0.036 0.000 0.617 136 A CB -0.724 18.267 19.000 -0.015 0.000 0.827 136 A HN 0.118 nan 8.150 nan 0.000 0.443 137 V N 0.057 119.942 119.914 -0.050 0.000 2.427 137 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 137 V C 2.624 178.712 176.094 -0.011 0.000 1.051 137 V CA 2.180 64.475 62.300 -0.008 0.000 1.048 137 V CB -0.822 30.999 31.823 -0.003 0.000 0.666 137 V HN 0.628 nan 8.190 nan 0.000 0.456 138 Q N 0.710 120.479 119.800 -0.052 0.000 1.889 138 Q HA -0.212 4.128 4.340 -0.000 0.000 0.211 138 Q C 1.682 177.673 176.000 -0.015 0.000 0.988 138 Q CA 1.888 57.671 55.803 -0.033 0.000 0.861 138 Q CB -0.461 28.243 28.738 -0.056 0.000 0.922 138 Q HN 0.897 nan 8.270 nan 0.000 0.425 139 N N -0.447 118.241 118.700 -0.021 0.000 2.586 139 N HA 0.075 4.814 4.740 -0.000 0.000 0.206 139 N C 0.591 176.101 175.510 -0.000 0.000 1.377 139 N CA 0.273 53.317 53.050 -0.010 0.000 0.871 139 N CB 0.310 38.788 38.487 -0.014 0.000 1.107 139 N HN 0.133 nan 8.380 nan 0.000 0.462 140 A N -0.030 122.795 122.820 0.008 0.000 2.066 140 A HA 0.228 4.548 4.320 -0.000 0.000 0.198 140 A C 1.964 179.565 177.584 0.028 0.000 1.405 140 A CA -0.204 51.846 52.037 0.022 0.000 0.973 140 A CB 0.273 19.294 19.000 0.034 0.000 1.026 140 A HN 0.246 nan 8.150 nan 0.000 0.474 141 M N -0.229 119.388 119.600 0.029 0.000 2.595 141 M HA 0.122 4.602 4.480 -0.000 0.000 0.248 141 M C 1.814 178.125 176.300 0.018 0.000 1.119 141 M CA 0.794 56.112 55.300 0.031 0.000 1.079 141 M CB -0.772 31.851 32.600 0.037 0.000 1.472 141 M HN 0.369 nan 8.290 nan 0.000 0.501 142 R N 1.861 122.368 120.500 0.011 0.000 2.075 142 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 142 R C 0.547 176.850 176.300 0.005 0.000 1.126 142 R CA 1.142 57.245 56.100 0.006 0.000 0.963 142 R CB -0.174 30.127 30.300 0.001 0.000 0.858 142 R HN 0.272 nan 8.270 nan 0.000 0.435 143 L N -1.237 119.989 121.223 0.006 0.000 2.502 143 L HA 0.614 4.954 4.340 -0.000 0.000 0.247 143 L C 0.390 177.262 176.870 0.002 0.000 1.180 143 L CA 0.087 54.929 54.840 0.003 0.000 0.956 143 L CB -0.292 41.768 42.059 0.002 0.000 1.282 143 L HN 0.394 nan 8.230 nan 0.000 0.470 144 G N 1.369 110.169 108.800 0.001 0.000 2.508 144 G HA2 0.281 4.241 3.960 -0.000 0.000 0.220 144 G HA3 0.281 4.241 3.960 -0.000 0.000 0.220 144 G C -0.019 174.882 174.900 0.003 0.000 1.287 144 G CA 0.098 45.194 45.100 -0.006 0.000 0.916 144 G HN 2.148 nan 8.290 nan 0.000 0.574 145 A N -2.078 120.737 122.820 -0.009 0.000 2.203 145 A HA 0.235 4.555 4.320 -0.000 0.000 0.335 145 A C 1.230 178.839 177.584 0.041 0.000 1.146 145 A CA 1.404 53.451 52.037 0.017 0.000 0.628 145 A CB -1.340 17.687 19.000 0.046 0.000 1.787 145 A HN 1.638 nan 8.150 nan 0.000 0.321 146 K N 0.638 121.046 120.400 0.012 0.000 2.002 146 K HA 0.012 4.332 4.320 -0.000 0.000 0.209 146 K C 1.357 178.136 176.600 0.297 0.000 1.048 146 K CA 1.966 58.334 56.287 0.136 0.000 0.930 146 K CB -0.247 32.275 32.500 0.038 0.000 0.714 146 K HN 1.371 nan 8.250 nan 0.000 0.438 147 G N -0.316 108.729 108.800 0.408 0.000 3.042 147 G HA2 0.715 4.675 3.960 -0.000 0.000 0.278 147 G HA3 0.715 4.675 3.960 -0.000 0.000 0.278 147 G C -1.220 173.824 174.900 0.241 0.000 1.371 147 G CA -0.453 44.828 45.100 0.302 0.000 1.009 147 G HN 0.149 nan 8.290 nan 0.000 0.523 148 I N -0.503 120.182 120.570 0.192 0.000 2.591 148 I HA 0.331 4.501 4.170 -0.000 0.000 0.297 148 I C -2.140 174.091 176.117 0.189 0.000 1.821 148 I CA -0.792 60.637 61.300 0.214 0.000 0.984 148 I CB 1.992 40.095 38.000 0.170 0.000 1.548 148 I HN 0.847 nan 8.210 nan 0.000 0.542 149 K N 6.228 126.798 120.400 0.284 0.000 2.523 149 K HA 0.736 5.056 4.320 -0.000 0.000 0.257 149 K C -1.651 175.208 176.600 0.432 0.000 0.932 149 K CA -0.832 55.615 56.287 0.267 0.000 0.812 149 K CB 2.456 35.029 32.500 0.122 0.000 1.326 149 K HN 0.371 nan 8.250 nan 0.000 0.433 150 V N -0.858 119.260 119.914 0.340 0.000 2.448 150 V HA 0.570 4.690 4.120 -0.000 0.000 0.295 150 V C -1.049 175.286 176.094 0.403 0.000 1.025 150 V CA -0.272 62.240 62.300 0.353 0.000 0.859 150 V CB 1.412 33.361 31.823 0.212 0.000 0.988 150 V HN 1.003 nan 8.190 nan 0.000 0.431 151 E N 4.714 125.195 120.200 0.468 0.000 2.185 151 E HA 0.635 4.985 4.350 -0.000 0.000 0.261 151 E C -1.268 175.525 176.600 0.321 0.000 0.879 151 E CA -0.823 55.856 56.400 0.465 0.000 0.756 151 E CB 2.107 32.142 29.700 0.558 0.000 1.152 151 E HN 1.196 nan 8.360 nan 0.000 0.416 152 V N 2.207 122.292 119.914 0.284 0.000 2.419 152 V HA 0.669 4.789 4.120 -0.000 0.000 0.287 152 V C -0.524 175.663 176.094 0.154 0.000 1.017 152 V CA -0.433 61.986 62.300 0.198 0.000 0.844 152 V CB 0.886 32.825 31.823 0.194 0.000 1.011 152 V HN 0.588 nan 8.190 nan 0.000 0.429 153 S N 2.815 118.576 115.700 0.103 0.000 2.664 153 S HA 1.004 5.474 4.470 -0.000 0.000 0.304 153 S C 0.334 174.941 174.600 0.012 0.000 1.099 153 S CA -0.397 57.838 58.200 0.058 0.000 1.003 153 S CB 1.548 64.785 63.200 0.062 0.000 1.092 153 S HN 2.734 nan 8.310 nan 0.000 0.525 154 G N 1.104 109.898 108.800 -0.011 0.000 2.798 154 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.658 154 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.658 154 G C -0.108 174.773 174.900 -0.031 0.000 1.148 154 G CA -0.514 44.573 45.100 -0.021 0.000 1.200 154 G HN 0.994 nan 8.290 nan 0.000 0.519 155 R N -1.008 119.485 120.500 -0.011 0.000 3.267 155 R HA -0.181 4.159 4.340 -0.000 0.000 0.254 155 R C 0.592 176.916 176.300 0.040 0.000 0.993 155 R CA 0.664 56.793 56.100 0.048 0.000 0.670 155 R CB -1.218 29.167 30.300 0.142 0.000 1.125 155 R HN 0.606 nan 8.270 nan 0.000 0.434 156 L N 0.443 121.583 121.223 -0.139 0.000 2.490 156 L HA 0.090 4.430 4.340 -0.000 0.000 0.274 156 L C 1.966 178.698 176.870 -0.231 0.000 1.201 156 L CA 1.868 56.478 54.840 -0.384 0.000 0.869 156 L CB 0.548 42.033 42.059 -0.956 0.000 1.123 156 L HN 0.541 nan 8.230 nan 0.000 0.484 157 G N 1.884 110.632 108.800 -0.087 0.000 2.205 157 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.269 157 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.269 157 G C 0.769 175.677 174.900 0.013 0.000 0.977 157 G CA 0.513 45.655 45.100 0.069 0.000 0.652 157 G HN 1.787 nan 8.290 nan 0.000 0.539 158 G N -1.739 107.055 108.800 -0.010 0.000 2.943 158 G HA2 0.521 4.480 3.960 -0.000 0.000 0.250 158 G HA3 0.521 4.480 3.960 -0.000 0.000 0.250 158 G C -0.023 174.739 174.900 -0.230 0.000 0.996 158 G CA 0.804 45.593 45.100 -0.518 0.000 1.248 158 G HN 2.193 nan 8.290 nan 0.000 0.589 159 A N 0.515 123.292 122.820 -0.073 0.000 2.423 159 A HA 0.921 5.241 4.320 -0.000 0.000 0.304 159 A C 0.840 178.414 177.584 -0.016 0.000 1.104 159 A CA -0.091 51.919 52.037 -0.045 0.000 0.757 159 A CB 1.175 20.159 19.000 -0.027 0.000 1.313 159 A HN 0.329 nan 8.150 nan 0.000 0.423 160 E N -0.044 120.145 120.200 -0.018 0.000 2.122 160 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 160 E C 0.695 177.296 176.600 0.001 0.000 0.977 160 E CA 0.766 57.163 56.400 -0.006 0.000 0.820 160 E CB -0.038 29.656 29.700 -0.011 0.000 0.770 160 E HN 0.719 nan 8.360 nan 0.000 0.462 161 I N -1.576 118.993 120.570 -0.001 0.000 2.797 161 I HA 0.461 4.631 4.170 -0.000 0.000 0.310 161 I C -0.409 175.708 176.117 -0.000 0.000 0.990 161 I CA -0.799 60.501 61.300 -0.000 0.000 1.228 161 I CB 1.414 39.414 38.000 -0.001 0.000 1.406 161 I HN -0.269 nan 8.210 nan 0.000 0.534 162 A N 5.148 127.967 122.820 -0.001 0.000 2.303 162 A HA 0.684 5.004 4.320 -0.000 0.000 0.320 162 A C -0.121 177.460 177.584 -0.005 0.000 1.192 162 A CA -0.765 51.269 52.037 -0.005 0.000 0.821 162 A CB 0.777 19.775 19.000 -0.003 0.000 1.188 162 A HN 0.887 nan 8.150 nan 0.000 0.492 163 R N 0.156 120.650 120.500 -0.010 0.000 2.719 163 R HA 0.667 5.007 4.340 -0.000 0.000 0.233 163 R C 0.866 177.179 176.300 0.021 0.000 1.257 163 R CA 0.222 56.327 56.100 0.008 0.000 1.109 163 R CB 1.079 31.394 30.300 0.025 0.000 1.447 163 R HN 0.797 nan 8.270 nan 0.000 0.537 164 T N -2.915 111.674 114.554 0.057 0.000 3.057 164 T HA 0.120 4.470 4.350 -0.000 0.000 0.254 164 T C -0.300 174.527 174.700 0.212 0.000 0.965 164 T CA -0.416 61.740 62.100 0.093 0.000 0.978 164 T CB 0.160 69.054 68.868 0.042 0.000 1.169 164 T HN 0.518 nan 8.240 nan 0.000 0.489 165 E N 1.845 122.220 120.200 0.291 0.000 2.280 165 E HA -0.123 4.227 4.350 -0.000 0.000 0.315 165 E C -0.485 176.486 176.600 0.619 0.000 1.847 165 E CA 0.778 57.487 56.400 0.515 0.000 1.170 165 E CB -1.024 29.008 29.700 0.554 0.000 0.678 165 E HN 0.818 nan 8.360 nan 0.000 0.344 166 W N 3.211 124.615 121.300 0.173 0.000 2.703 166 W HA 0.746 5.406 4.660 -0.000 0.000 0.359 166 W C -0.829 175.819 176.519 0.214 0.000 1.168 166 W CA -1.356 56.101 57.345 0.186 0.000 1.177 166 W CB 1.090 30.619 29.460 0.116 0.000 1.434 166 W HN 0.407 nan 8.180 nan 0.000 0.618 167 Y N 2.666 122.754 120.300 -0.353 0.000 2.347 167 Y HA 0.272 4.822 4.550 -0.000 0.000 0.339 167 Y C -0.436 175.250 175.900 -0.357 0.000 1.152 167 Y CA -1.111 56.669 58.100 -0.534 0.000 1.321 167 Y CB 0.436 38.750 38.460 -0.244 0.000 1.137 167 Y HN 0.543 nan 8.280 nan 0.000 0.486 168 R N 3.915 124.132 120.500 -0.472 0.000 2.457 168 R HA 0.435 4.774 4.340 -0.000 0.000 0.284 168 R C -1.092 175.131 176.300 -0.128 0.000 1.024 168 R CA -0.077 55.910 56.100 -0.188 0.000 1.025 168 R CB 1.720 31.904 30.300 -0.193 0.000 1.063 168 R HN 0.863 nan 8.270 nan 0.000 0.493 169 E N 2.289 122.491 120.200 0.004 0.000 2.343 169 E HA 0.409 4.759 4.350 -0.000 0.000 0.288 169 E C -0.653 175.974 176.600 0.044 0.000 0.907 169 E CA 0.042 56.457 56.400 0.025 0.000 0.792 169 E CB 0.942 30.706 29.700 0.106 0.000 1.275 169 E HN 0.870 nan 8.360 nan 0.000 0.402 170 G N 4.092 112.908 108.800 0.027 0.000 2.785 170 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 170 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 170 G C -0.817 174.104 174.900 0.035 0.000 1.251 170 G CA -0.215 44.918 45.100 0.055 0.000 1.129 170 G HN 0.642 nan 8.290 nan 0.000 0.573 171 R N -0.617 119.921 120.500 0.063 0.000 2.542 171 R HA 0.535 4.875 4.340 -0.000 0.000 0.284 171 R C -1.718 174.477 176.300 -0.174 0.000 1.167 171 R CA -0.326 55.757 56.100 -0.028 0.000 1.000 171 R CB 1.651 31.979 30.300 0.046 0.000 1.229 171 R HN 0.852 nan 8.270 nan 0.000 0.416 172 V N 5.471 125.216 119.914 -0.280 0.000 2.467 172 V HA 0.307 4.427 4.120 -0.000 0.000 0.260 172 V C -2.209 173.652 176.094 -0.388 0.000 0.963 172 V CA -1.217 60.865 62.300 -0.363 0.000 0.856 172 V CB 1.264 32.979 31.823 -0.179 0.000 1.087 172 V HN 0.693 nan 8.190 nan 0.000 0.467 173 P HA 0.118 nan 4.420 nan 0.000 0.230 173 P C 1.046 178.252 177.300 -0.157 0.000 1.791 173 P CA -0.235 62.682 63.100 -0.305 0.000 1.020 173 P CB 0.471 31.969 31.700 -0.336 0.000 1.977 174 L N 0.592 121.753 121.223 -0.103 0.000 2.351 174 L HA -0.199 4.141 4.340 -0.000 0.000 0.220 174 L C 1.464 178.334 176.870 -0.000 0.000 1.127 174 L CA 2.109 56.934 54.840 -0.025 0.000 0.786 174 L CB -0.949 41.077 42.059 -0.055 0.000 0.914 174 L HN 0.225 nan 8.230 nan 0.000 0.443 175 H N -1.057 117.965 119.070 -0.080 0.000 2.436 175 H HA 0.145 4.701 4.556 -0.000 0.000 0.294 175 H C 0.361 175.670 175.328 -0.033 0.000 1.048 175 H CA 0.898 56.914 56.048 -0.052 0.000 1.353 175 H CB -0.211 29.515 29.762 -0.060 0.000 1.414 175 H HN 0.323 nan 8.280 nan 0.000 0.536 176 T N 1.927 116.520 114.554 0.066 0.000 2.901 176 T HA 0.013 4.363 4.350 -0.000 0.000 0.301 176 T C 1.138 175.862 174.700 0.041 0.000 1.012 176 T CA -0.383 61.744 62.100 0.045 0.000 1.135 176 T CB 1.150 70.040 68.868 0.036 0.000 0.936 176 T HN 0.024 nan 8.240 nan 0.000 0.539 177 L N 2.832 124.077 121.223 0.037 0.000 2.071 177 L HA 0.077 4.417 4.340 -0.000 0.000 0.201 177 L C 2.650 179.550 176.870 0.050 0.000 1.076 177 L CA 1.586 56.444 54.840 0.030 0.000 0.755 177 L CB -1.213 40.855 42.059 0.015 0.000 0.915 177 L HN 0.725 nan 8.230 nan 0.000 0.445 178 R N 0.706 121.239 120.500 0.055 0.000 2.377 178 R HA 0.067 4.407 4.340 -0.000 0.000 0.207 178 R C 0.670 177.029 176.300 0.098 0.000 1.075 178 R CA 0.633 56.771 56.100 0.062 0.000 1.035 178 R CB -0.587 29.745 30.300 0.054 0.000 0.857 178 R HN 0.204 nan 8.270 nan 0.000 0.475 179 A N 2.088 124.994 122.820 0.144 0.000 2.354 179 A HA 0.084 4.404 4.320 -0.000 0.000 0.281 179 A C -0.760 176.983 177.584 0.265 0.000 1.174 179 A CA -0.568 51.635 52.037 0.278 0.000 0.828 179 A CB 0.494 19.706 19.000 0.354 0.000 1.099 179 A HN 0.263 nan 8.150 nan 0.000 0.516 180 D N 2.594 123.109 120.400 0.193 0.000 2.363 180 D HA 0.232 4.872 4.640 -0.000 0.000 0.263 180 D C -0.171 176.265 176.300 0.227 0.000 1.258 180 D CA 0.538 54.608 54.000 0.118 0.000 0.907 180 D CB 0.047 40.843 40.800 -0.006 0.000 1.107 180 D HN 0.270 nan 8.370 nan 0.000 0.495 181 I N 2.841 123.542 120.570 0.218 0.000 2.689 181 I HA 0.320 4.490 4.170 -0.000 0.000 0.299 181 I C -0.197 176.029 176.117 0.181 0.000 1.059 181 I CA -0.653 60.806 61.300 0.266 0.000 1.055 181 I CB 2.087 40.269 38.000 0.304 0.000 1.243 181 I HN 0.313 nan 8.210 nan 0.000 0.425 182 D N 4.992 125.502 120.400 0.183 0.000 2.473 182 D HA 0.276 4.916 4.640 -0.000 0.000 0.253 182 D C -1.899 174.466 176.300 0.109 0.000 1.233 182 D CA -0.177 53.892 54.000 0.114 0.000 0.908 182 D CB 1.843 42.687 40.800 0.073 0.000 1.170 182 D HN 0.463 nan 8.370 nan 0.000 0.558 183 Y N 3.153 123.391 120.300 -0.104 0.000 2.421 183 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 183 Y C -1.430 174.332 175.900 -0.230 0.000 0.996 183 Y CA -0.540 57.387 58.100 -0.289 0.000 1.046 183 Y CB 1.378 39.490 38.460 -0.580 0.000 1.226 183 Y HN 0.277 nan 8.280 nan 0.000 0.445 184 N N 1.481 119.623 118.700 -0.930 0.000 2.831 184 N HA 0.653 5.393 4.740 -0.000 0.000 0.276 184 N C -1.362 173.663 175.510 -0.808 0.000 1.416 184 N CA -0.696 51.868 53.050 -0.809 0.000 0.799 184 N CB 2.198 40.478 38.487 -0.346 0.000 1.554 184 N HN 0.676 nan 8.380 nan 0.000 0.541 185 T N -0.664 113.621 114.554 -0.448 0.000 2.937 185 T HA 0.680 5.030 4.350 -0.000 0.000 0.283 185 T C -0.884 173.728 174.700 -0.147 0.000 1.012 185 T CA -0.582 61.361 62.100 -0.263 0.000 0.997 185 T CB 1.309 70.087 68.868 -0.149 0.000 1.136 185 T HN 0.276 nan 8.240 nan 0.000 0.551 186 S N 0.816 116.470 115.700 -0.077 0.000 2.240 186 S HA 0.140 4.610 4.470 -0.000 0.000 0.234 186 S C -1.293 173.307 174.600 -0.001 0.000 0.850 186 S CA -0.609 57.567 58.200 -0.039 0.000 1.015 186 S CB 0.138 63.313 63.200 -0.042 0.000 1.268 186 S HN 0.646 nan 8.310 nan 0.000 0.384 187 E N 2.268 122.483 120.200 0.025 0.000 2.324 187 E HA 0.425 4.775 4.350 -0.000 0.000 0.271 187 E C 0.137 176.806 176.600 0.114 0.000 1.028 187 E CA -0.081 56.368 56.400 0.081 0.000 0.890 187 E CB 0.851 30.640 29.700 0.148 0.000 1.004 187 E HN 0.549 nan 8.360 nan 0.000 0.431 188 A N 3.845 126.725 122.820 0.100 0.000 2.253 188 A HA 0.233 4.553 4.320 -0.000 0.000 0.316 188 A C -0.973 176.697 177.584 0.145 0.000 1.327 188 A CA -0.770 51.320 52.037 0.090 0.000 0.917 188 A CB 0.106 19.121 19.000 0.025 0.000 1.162 188 A HN 0.554 nan 8.150 nan 0.000 0.535 189 H N 2.620 121.646 119.070 -0.074 0.000 3.216 189 H HA 0.230 4.786 4.556 -0.000 0.000 0.263 189 H C 1.202 176.458 175.328 -0.120 0.000 1.601 189 H CA 0.602 56.597 56.048 -0.089 0.000 1.509 189 H CB -0.491 29.236 29.762 -0.060 0.000 1.759 189 H HN 0.696 nan 8.280 nan 0.000 0.533 190 T N -1.450 113.027 114.554 -0.128 0.000 2.828 190 T HA 0.054 4.404 4.350 -0.000 0.000 0.290 190 T C 1.341 175.892 174.700 -0.248 0.000 1.019 190 T CA -0.522 61.422 62.100 -0.260 0.000 1.031 190 T CB 0.807 69.318 68.868 -0.595 0.000 1.001 190 T HN 0.515 nan 8.240 nan 0.000 0.531 191 T N -0.399 114.072 114.554 -0.138 0.000 3.658 191 T HA 0.113 4.462 4.350 -0.000 0.000 0.250 191 T C 0.214 175.022 174.700 0.180 0.000 1.060 191 T CA 0.162 62.292 62.100 0.051 0.000 0.962 191 T CB -1.645 67.311 68.868 0.148 0.000 1.075 191 T HN 1.117 nan 8.240 nan 0.000 0.610 192 Y N -3.735 116.562 120.300 -0.005 0.000 3.424 192 Y HA 0.451 5.001 4.550 -0.000 0.000 0.345 192 Y C -0.005 175.880 175.900 -0.026 0.000 0.984 192 Y CA -1.043 57.049 58.100 -0.014 0.000 1.214 192 Y CB -0.225 38.228 38.460 -0.011 0.000 1.320 192 Y HN 0.446 nan 8.280 nan 0.000 0.537 193 G N -0.188 108.397 108.800 -0.359 0.000 2.325 193 G HA2 0.489 4.449 3.960 -0.000 0.000 0.295 193 G HA3 0.489 4.449 3.960 -0.000 0.000 0.295 193 G C -2.110 172.620 174.900 -0.282 0.000 1.274 193 G CA -0.178 44.752 45.100 -0.283 0.000 0.857 193 G HN 0.471 nan 8.290 nan 0.000 0.499 194 V N 1.179 120.965 119.914 -0.214 0.000 2.538 194 V HA 0.333 4.453 4.120 -0.000 0.000 0.265 194 V C -0.111 175.921 176.094 -0.104 0.000 0.977 194 V CA -0.305 61.884 62.300 -0.185 0.000 0.852 194 V CB 0.931 32.609 31.823 -0.242 0.000 1.058 194 V HN 0.593 nan 8.190 nan 0.000 0.462 195 I N 3.684 124.203 120.570 -0.086 0.000 2.436 195 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 195 I C 1.247 177.365 176.117 0.002 0.000 1.083 195 I CA 0.350 61.625 61.300 -0.043 0.000 1.372 195 I CB 1.043 39.015 38.000 -0.046 0.000 1.408 195 I HN 0.630 nan 8.210 nan 0.000 0.516 196 G N 6.571 115.379 108.800 0.014 0.000 2.351 196 G HA2 0.421 4.381 3.960 -0.000 0.000 0.287 196 G HA3 0.421 4.381 3.960 -0.000 0.000 0.287 196 G C -0.384 174.548 174.900 0.052 0.000 1.159 196 G CA -0.256 44.862 45.100 0.031 0.000 0.929 196 G HN 0.378 nan 8.290 nan 0.000 0.435 197 V N 3.272 123.210 119.914 0.041 0.000 2.472 197 V HA 0.474 4.594 4.120 -0.000 0.000 0.290 197 V C 0.265 176.370 176.094 0.018 0.000 1.037 197 V CA -0.513 61.819 62.300 0.054 0.000 0.908 197 V CB 1.606 33.453 31.823 0.041 0.000 0.985 197 V HN 0.688 nan 8.190 nan 0.000 0.454 198 K N 2.598 123.037 120.400 0.066 0.000 2.422 198 K HA 0.787 5.107 4.320 -0.000 0.000 0.251 198 K C -1.735 174.888 176.600 0.039 0.000 0.933 198 K CA -0.642 55.639 56.287 -0.009 0.000 0.798 198 K CB 2.568 35.123 32.500 0.093 0.000 1.238 198 K HN 0.487 nan 8.250 nan 0.000 0.428 199 V N 3.278 123.116 119.914 -0.126 0.000 2.655 199 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 199 V C -1.580 174.544 176.094 0.050 0.000 1.082 199 V CA -0.551 61.795 62.300 0.077 0.000 0.899 199 V CB 0.881 32.748 31.823 0.072 0.000 1.014 199 V HN 0.743 nan 8.190 nan 0.000 0.429 200 W N 5.617 127.054 121.300 0.227 0.000 2.375 200 W HA 0.716 5.376 4.660 -0.000 0.000 0.336 200 W C -0.423 176.189 176.519 0.156 0.000 1.160 200 W CA -0.840 56.624 57.345 0.200 0.000 1.266 200 W CB 1.914 31.455 29.460 0.135 0.000 1.195 200 W HN 0.504 nan 8.180 nan 0.000 0.599 201 I N 2.869 123.664 120.570 0.374 0.000 2.560 201 I HA 0.080 4.250 4.170 -0.000 0.000 0.283 201 I C -1.006 175.288 176.117 0.295 0.000 1.115 201 I CA -0.709 60.752 61.300 0.268 0.000 1.066 201 I CB 1.367 39.463 38.000 0.160 0.000 1.221 201 I HN 0.091 nan 8.210 nan 0.000 0.450 202 F N 7.049 127.078 119.950 0.131 0.000 2.421 202 F HA 0.369 4.895 4.527 -0.000 0.000 0.358 202 F C 0.809 176.651 175.800 0.069 0.000 1.115 202 F CA -0.108 57.950 58.000 0.098 0.000 1.160 202 F CB 0.902 39.949 39.000 0.079 0.000 1.123 202 F HN 0.357 nan 8.300 nan 0.000 0.508 203 K N 3.528 123.644 120.400 -0.474 0.000 2.348 203 K HA 0.462 4.782 4.320 -0.000 0.000 0.194 203 K C 0.984 177.166 176.600 -0.696 0.000 1.052 203 K CA 0.415 56.435 56.287 -0.445 0.000 1.004 203 K CB 0.531 32.925 32.500 -0.176 0.000 0.873 203 K HN 0.933 nan 8.250 nan 0.000 0.523 204 G N 0.619 108.728 108.800 -1.152 0.000 2.130 204 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.151 204 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.151 204 G C -0.282 174.509 174.900 -0.181 0.000 1.173 204 G CA -0.464 44.072 45.100 -0.941 0.000 1.278 204 G HN 0.004 nan 8.290 nan 0.000 0.479 205 E N 0.383 120.538 120.200 -0.075 0.000 4.160 205 E HA 0.219 4.569 4.350 -0.000 0.000 0.567 205 E C 1.497 178.125 176.600 0.047 0.000 0.435 205 E CA 0.245 56.664 56.400 0.032 0.000 3.714 205 E CB -0.382 29.326 29.700 0.013 0.000 2.058 205 E HN 0.598 nan 8.360 nan 0.000 0.333 206 I N 0.000 120.588 120.570 0.030 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.320 61.300 0.034 0.000 1.566 206 I CB 0.000 38.016 38.000 0.026 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494