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 2f9m_1_A DATA FIRST_RESID 7 DATA SEQUENCE MYDYLFKVVL IGDSGVGKSN LLSRFTRNEF NLESKSTIGV EFATRSIQVD DATA SEQUENCE GKTIKAQIWD TAGQERYRRI TSAYYRGAVG ALLVYDIAKH LTYENVERWL DATA SEQUENCE KELRDHADSN IVIMLVGNKS DLRHLRAVPT DEARAFAEKN NLSFIETSAL DATA SEQUENCE DSTNVEEAFK NILTEIYRIV SQKQIADRAA HD 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.313 176.300 0.021 0.000 1.140 7 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 7 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 8 Y N -1.962 118.309 120.300 -0.048 0.000 2.597 8 Y HA 0.598 5.141 4.550 -0.012 0.000 0.340 8 Y C -0.544 175.294 175.900 -0.104 0.000 1.097 8 Y CA -1.040 57.026 58.100 -0.057 0.000 1.037 8 Y CB 0.738 39.168 38.460 -0.050 0.000 1.305 8 Y HN 0.616 nan 8.280 nan 0.000 0.463 9 D N 0.256 120.691 120.400 0.058 0.000 2.277 9 D HA 0.053 4.686 4.640 -0.011 0.000 0.209 9 D C -0.726 175.283 176.300 -0.484 0.000 0.970 9 D CA 1.385 55.260 54.000 -0.209 0.000 0.874 9 D CB 0.395 41.129 40.800 -0.109 0.000 0.982 9 D HN 0.489 nan 8.370 nan 0.000 0.504 10 Y N -0.149 120.185 120.300 0.056 0.000 2.492 10 Y HA 0.400 4.943 4.550 -0.011 0.000 0.346 10 Y C -0.767 174.945 175.900 -0.313 0.000 0.997 10 Y CA -1.131 56.840 58.100 -0.215 0.000 1.025 10 Y CB 2.056 40.083 38.460 -0.721 0.000 1.263 10 Y HN -0.285 nan 8.280 nan 0.000 0.454 11 L N 4.466 125.618 121.223 -0.117 0.000 2.318 11 L HA 0.574 4.908 4.340 -0.011 0.000 0.277 11 L C -1.844 175.039 176.870 0.022 0.000 1.008 11 L CA -0.568 54.160 54.840 -0.188 0.000 0.846 11 L CB -0.095 41.898 42.059 -0.111 0.000 1.220 11 L HN 0.521 nan 8.230 nan 0.000 0.423 12 F N 4.470 124.456 119.950 0.060 0.000 2.388 12 F HA 0.397 4.918 4.527 -0.010 0.000 0.358 12 F C 0.476 176.285 175.800 0.016 0.000 1.122 12 F CA -1.058 56.973 58.000 0.051 0.000 1.056 12 F CB 1.436 40.481 39.000 0.074 0.000 1.155 12 F HN 0.385 nan 8.300 nan 0.000 0.461 13 K N 4.084 124.576 120.400 0.153 0.000 2.312 13 K HA 0.478 4.791 4.320 -0.011 0.000 0.287 13 K C -1.295 175.286 176.600 -0.032 0.000 1.062 13 K CA -0.237 56.042 56.287 -0.013 0.000 0.934 13 K CB 0.888 33.237 32.500 -0.251 0.000 1.027 13 K HN 0.475 nan 8.250 nan 0.000 0.478 14 V N 5.704 125.641 119.914 0.037 0.000 2.531 14 V HA 0.273 4.386 4.120 -0.011 0.000 0.301 14 V C -0.444 175.667 176.094 0.028 0.000 1.034 14 V CA -1.017 61.301 62.300 0.030 0.000 0.865 14 V CB 1.565 33.458 31.823 0.117 0.000 0.995 14 V HN 0.656 nan 8.190 nan 0.000 0.424 15 V N 3.649 123.524 119.914 -0.065 0.000 2.532 15 V HA 0.688 4.801 4.120 -0.011 0.000 0.295 15 V C -0.387 175.746 176.094 0.064 0.000 1.041 15 V CA -0.740 61.520 62.300 -0.067 0.000 0.926 15 V CB 1.502 33.104 31.823 -0.369 0.000 0.992 15 V HN 0.657 nan 8.190 nan 0.000 0.457 16 L N 5.980 127.304 121.223 0.167 0.000 2.292 16 L HA 0.681 5.014 4.340 -0.011 0.000 0.284 16 L C 0.015 176.906 176.870 0.035 0.000 1.065 16 L CA -0.230 54.664 54.840 0.090 0.000 0.806 16 L CB 1.182 43.315 42.059 0.123 0.000 1.175 16 L HN 0.827 nan 8.230 nan 0.000 0.431 17 I N -0.187 120.282 120.570 -0.169 0.000 3.074 17 I HA 1.067 5.230 4.170 -0.011 0.000 0.310 17 I C -0.115 175.466 176.117 -0.893 0.000 1.153 17 I CA -0.744 60.223 61.300 -0.554 0.000 0.993 17 I CB 2.495 40.256 38.000 -0.398 0.000 1.237 17 I HN 0.612 nan 8.210 nan 0.000 0.443 18 G N 1.658 109.374 108.800 -1.805 0.000 2.317 18 G HA2 0.088 4.042 3.960 -0.011 0.000 0.445 18 G HA3 0.088 4.042 3.960 -0.011 0.000 0.445 18 G C -1.788 172.875 174.900 -0.394 0.000 1.486 18 G CA -0.969 43.416 45.100 -1.191 0.000 0.991 18 G HN 0.804 nan 8.290 nan 0.000 0.660 19 D N 0.314 120.826 120.400 0.185 0.000 2.419 19 D HA 0.389 5.023 4.640 -0.011 0.000 0.236 19 D C 1.180 177.582 176.300 0.170 0.000 1.165 19 D CA 0.599 54.811 54.000 0.352 0.000 0.882 19 D CB 0.756 41.736 40.800 0.299 0.000 1.201 19 D HN 0.427 nan 8.370 nan 0.000 0.443 20 S N 0.119 115.924 115.700 0.176 0.000 2.558 20 S HA 0.340 4.804 4.470 -0.011 0.000 0.293 20 S C 1.415 176.068 174.600 0.089 0.000 1.292 20 S CA 0.726 58.991 58.200 0.108 0.000 1.063 20 S CB 0.544 63.807 63.200 0.104 0.000 0.831 20 S HN 0.681 nan 8.310 nan 0.000 0.499 21 G N 1.066 109.905 108.800 0.064 0.000 2.194 21 G HA2 -0.306 3.647 3.960 -0.011 0.000 0.236 21 G HA3 -0.306 3.647 3.960 -0.011 0.000 0.236 21 G C 0.830 175.767 174.900 0.062 0.000 0.987 21 G CA 0.340 45.476 45.100 0.060 0.000 0.635 21 G HN 1.336 nan 8.290 nan 0.000 0.520 22 V N -1.621 118.326 119.914 0.056 0.000 2.970 22 V HA 0.493 4.607 4.120 -0.011 0.000 0.260 22 V C 1.943 178.055 176.094 0.031 0.000 1.100 22 V CA 1.958 64.284 62.300 0.043 0.000 1.122 22 V CB -0.265 31.577 31.823 0.032 0.000 0.721 22 V HN 2.318 nan 8.190 nan 0.000 0.483 23 G N -0.049 108.777 108.800 0.043 0.000 2.145 23 G HA2 -0.194 3.760 3.960 -0.011 0.000 0.145 23 G HA3 -0.194 3.760 3.960 -0.011 0.000 0.145 23 G C 0.525 175.467 174.900 0.071 0.000 1.017 23 G CA 0.255 45.400 45.100 0.075 0.000 0.682 23 G HN 0.472 nan 8.290 nan 0.000 0.504 24 K N 0.567 120.990 120.400 0.038 0.000 2.032 24 K HA -0.066 4.247 4.320 -0.011 0.000 0.209 24 K C 2.582 179.240 176.600 0.096 0.000 1.048 24 K CA 1.817 58.133 56.287 0.049 0.000 0.927 24 K CB -0.240 32.266 32.500 0.010 0.000 0.712 24 K HN 0.317 nan 8.250 nan 0.000 0.441 25 S N 1.189 116.932 115.700 0.071 0.000 2.402 25 S HA -0.066 4.397 4.470 -0.011 0.000 0.229 25 S C 1.590 176.238 174.600 0.080 0.000 1.021 25 S CA 0.927 59.167 58.200 0.066 0.000 0.974 25 S CB -0.224 62.990 63.200 0.023 0.000 0.800 25 S HN 0.288 nan 8.310 nan 0.000 0.484 26 N N 1.422 120.180 118.700 0.096 0.000 2.270 26 N HA 0.089 4.823 4.740 -0.011 0.000 0.181 26 N C 1.639 177.289 175.510 0.232 0.000 1.016 26 N CA 0.624 53.774 53.050 0.165 0.000 0.870 26 N CB -0.283 38.352 38.487 0.247 0.000 0.979 26 N HN 0.347 nan 8.380 nan 0.000 0.431 27 L N 0.536 121.891 121.223 0.219 0.000 2.017 27 L HA -0.174 4.160 4.340 -0.011 0.000 0.208 27 L C 2.362 179.425 176.870 0.321 0.000 1.073 27 L CA 0.699 55.712 54.840 0.287 0.000 0.745 27 L CB -0.422 41.798 42.059 0.268 0.000 0.894 27 L HN 0.131 nan 8.230 nan 0.000 0.432 28 L N -0.042 121.338 121.223 0.261 0.000 1.989 28 L HA -0.235 4.098 4.340 -0.011 0.000 0.211 28 L C 2.846 179.773 176.870 0.095 0.000 1.071 28 L CA 2.361 57.310 54.840 0.182 0.000 0.749 28 L CB -0.694 41.461 42.059 0.160 0.000 0.890 28 L HN 0.407 nan 8.230 nan 0.000 0.431 29 S N -0.901 114.852 115.700 0.087 0.000 2.382 29 S HA -0.249 4.214 4.470 -0.011 0.000 0.228 29 S C 2.187 176.823 174.600 0.060 0.000 1.027 29 S CA 1.023 59.251 58.200 0.047 0.000 0.991 29 S CB -0.607 62.614 63.200 0.035 0.000 0.823 29 S HN 0.483 nan 8.310 nan 0.000 0.469 30 R N 0.968 121.544 120.500 0.128 0.000 2.073 30 R HA 0.042 4.375 4.340 -0.011 0.000 0.234 30 R C 1.916 178.264 176.300 0.081 0.000 1.134 30 R CA 1.655 57.832 56.100 0.129 0.000 0.952 30 R CB -1.364 29.044 30.300 0.179 0.000 0.850 30 R HN 0.479 nan 8.270 nan 0.000 0.433 31 F N 0.797 120.674 119.950 -0.123 0.000 2.113 31 F HA -0.094 4.427 4.527 -0.010 0.000 0.297 31 F C 2.060 177.713 175.800 -0.244 0.000 1.103 31 F CA 2.189 60.010 58.000 -0.298 0.000 1.248 31 F CB -0.734 37.718 39.000 -0.914 0.000 0.999 31 F HN 0.256 nan 8.300 nan 0.000 0.475 32 T N -2.575 111.800 114.554 -0.297 0.000 3.054 32 T HA 0.117 4.461 4.350 -0.011 0.000 0.259 32 T C 1.742 176.306 174.700 -0.227 0.000 1.092 32 T CA 0.562 62.457 62.100 -0.340 0.000 1.121 32 T CB -0.119 68.648 68.868 -0.167 0.000 0.912 32 T HN 0.332 nan 8.240 nan 0.000 0.489 33 R N 0.088 120.504 120.500 -0.140 0.000 2.541 33 R HA 0.291 4.625 4.340 -0.011 0.000 0.332 33 R C 0.206 176.469 176.300 -0.060 0.000 0.951 33 R CA 0.060 56.105 56.100 -0.092 0.000 1.136 33 R CB 0.147 30.411 30.300 -0.060 0.000 1.449 33 R HN 0.256 nan 8.270 nan 0.000 0.531 34 N N 2.398 121.067 118.700 -0.052 0.000 2.721 34 N HA -0.191 4.543 4.740 -0.011 0.000 0.249 34 N C -1.318 174.211 175.510 0.032 0.000 1.072 34 N CA 1.018 54.063 53.050 -0.008 0.000 0.710 34 N CB -0.707 37.766 38.487 -0.024 0.000 0.993 34 N HN 0.443 nan 8.380 nan 0.000 0.547 35 E N -0.438 119.793 120.200 0.051 0.000 2.256 35 E HA 0.603 4.946 4.350 -0.011 0.000 0.267 35 E C -1.023 175.679 176.600 0.169 0.000 0.892 35 E CA -0.827 55.621 56.400 0.079 0.000 0.775 35 E CB 1.494 31.208 29.700 0.024 0.000 1.207 35 E HN 0.192 nan 8.360 nan 0.000 0.420 36 F N 2.266 122.217 119.950 0.001 0.000 2.581 36 F HA 0.450 4.971 4.527 -0.010 0.000 0.311 36 F C -1.604 174.199 175.800 0.005 0.000 1.113 36 F CA -0.748 57.258 58.000 0.009 0.000 0.935 36 F CB 1.655 40.663 39.000 0.014 0.000 1.232 36 F HN 0.295 nan 8.300 nan 0.000 0.445 37 N N 5.880 124.035 118.700 -0.908 0.000 2.448 37 N HA 0.321 5.055 4.740 -0.011 0.000 0.279 37 N C 0.108 175.097 175.510 -0.868 0.000 1.025 37 N CA -0.484 52.182 53.050 -0.640 0.000 0.898 37 N CB 1.438 39.734 38.487 -0.319 0.000 1.303 37 N HN 0.837 nan 8.380 nan 0.000 0.495 38 L N 1.355 122.250 121.223 -0.548 0.000 2.191 38 L HA -0.003 4.331 4.340 -0.011 0.000 0.212 38 L C 0.819 177.591 176.870 -0.164 0.000 1.103 38 L CA 1.004 55.690 54.840 -0.257 0.000 0.769 38 L CB 0.123 42.177 42.059 -0.008 0.000 0.908 38 L HN 0.483 nan 8.230 nan 0.000 0.438 39 E N -0.250 119.854 120.200 -0.160 0.000 2.496 39 E HA 0.101 4.445 4.350 -0.011 0.000 0.202 39 E C 0.388 176.927 176.600 -0.101 0.000 1.021 39 E CA -0.037 56.305 56.400 -0.095 0.000 1.015 39 E CB 0.219 29.881 29.700 -0.064 0.000 1.102 39 E HN 0.287 nan 8.360 nan 0.000 0.452 40 S N 0.501 116.114 115.700 -0.144 0.000 2.549 40 S HA 0.186 4.649 4.470 -0.011 0.000 0.286 40 S C 0.432 174.993 174.600 -0.065 0.000 1.314 40 S CA -0.261 57.871 58.200 -0.114 0.000 1.062 40 S CB 1.420 64.535 63.200 -0.141 0.000 0.865 40 S HN -0.035 nan 8.310 nan 0.000 0.498 41 K N 1.510 121.881 120.400 -0.049 0.000 2.098 41 K HA 0.372 4.685 4.320 -0.011 0.000 0.244 41 K C 0.572 177.161 176.600 -0.019 0.000 1.014 41 K CA -0.551 55.718 56.287 -0.029 0.000 0.917 41 K CB 0.763 33.247 32.500 -0.026 0.000 1.072 41 K HN 0.688 nan 8.250 nan 0.000 0.477 42 S N 0.546 116.243 115.700 -0.005 0.000 2.563 42 S HA -0.021 4.442 4.470 -0.011 0.000 0.284 42 S C -0.289 174.310 174.600 -0.002 0.000 1.331 42 S CA -0.273 57.930 58.200 0.005 0.000 1.047 42 S CB 0.215 63.427 63.200 0.019 0.000 0.859 42 S HN 0.435 nan 8.310 nan 0.000 0.514 43 T N 5.393 119.947 114.554 0.001 0.000 2.888 43 T HA 0.210 4.554 4.350 -0.011 0.000 0.301 43 T C 0.323 175.019 174.700 -0.007 0.000 1.001 43 T CA 0.078 62.174 62.100 -0.006 0.000 1.147 43 T CB -0.103 68.766 68.868 0.001 0.000 0.931 43 T HN 0.504 nan 8.240 nan 0.000 0.541 44 I N 3.648 124.209 120.570 -0.015 0.000 2.452 44 I HA 0.327 4.490 4.170 -0.011 0.000 0.287 44 I C 1.533 177.642 176.117 -0.013 0.000 1.079 44 I CA 0.301 61.591 61.300 -0.015 0.000 1.387 44 I CB -0.052 37.933 38.000 -0.025 0.000 1.404 44 I HN 0.943 nan 8.210 nan 0.000 0.522 45 G N 5.332 114.130 108.800 -0.004 0.000 2.634 45 G HA2 -0.271 3.682 3.960 -0.011 0.000 0.309 45 G HA3 -0.271 3.682 3.960 -0.011 0.000 0.309 45 G C -0.143 174.766 174.900 0.016 0.000 1.265 45 G CA 0.316 45.420 45.100 0.007 0.000 0.998 45 G HN 0.937 nan 8.290 nan 0.000 0.551 46 V N -0.063 119.872 119.914 0.035 0.000 2.680 46 V HA 0.886 4.999 4.120 -0.011 0.000 0.309 46 V C -0.379 175.694 176.094 -0.035 0.000 1.052 46 V CA -0.151 62.192 62.300 0.071 0.000 0.908 46 V CB 1.769 33.755 31.823 0.271 0.000 1.001 46 V HN 0.938 nan 8.190 nan 0.000 0.431 47 E N 4.888 125.067 120.200 -0.035 0.000 2.312 47 E HA 0.660 5.004 4.350 -0.011 0.000 0.267 47 E C -1.629 174.887 176.600 -0.141 0.000 0.894 47 E CA -0.502 55.808 56.400 -0.150 0.000 0.773 47 E CB 2.794 32.431 29.700 -0.104 0.000 1.241 47 E HN 0.785 nan 8.360 nan 0.000 0.432 48 F N -0.415 119.335 119.950 -0.332 0.000 2.613 48 F HA 0.893 5.416 4.527 -0.007 0.000 0.314 48 F C -1.359 174.345 175.800 -0.160 0.000 1.075 48 F CA -0.986 56.825 58.000 -0.315 0.000 0.945 48 F CB 1.342 39.920 39.000 -0.703 0.000 1.310 48 F HN 0.503 nan 8.300 nan 0.000 0.467 49 A N 1.026 123.940 122.820 0.157 0.000 2.556 49 A HA 0.868 5.182 4.320 -0.011 0.000 0.294 49 A C -0.814 176.884 177.584 0.190 0.000 1.091 49 A CA -0.310 51.765 52.037 0.063 0.000 0.704 49 A CB 1.449 20.442 19.000 -0.012 0.000 1.300 49 A HN 1.343 nan 8.150 nan 0.000 0.406 50 T N -1.008 113.607 114.554 0.101 0.000 2.908 50 T HA 0.837 5.181 4.350 -0.011 0.000 0.290 50 T C -0.494 174.185 174.700 -0.034 0.000 1.034 50 T CA -0.767 61.383 62.100 0.083 0.000 1.010 50 T CB 1.749 70.663 68.868 0.077 0.000 1.068 50 T HN 0.986 nan 8.240 nan 0.000 0.481 51 R N 0.764 121.237 120.500 -0.044 0.000 2.566 51 R HA 0.555 4.889 4.340 -0.011 0.000 0.271 51 R C -1.485 174.777 176.300 -0.063 0.000 1.071 51 R CA -0.483 55.515 56.100 -0.171 0.000 0.915 51 R CB 2.084 32.053 30.300 -0.552 0.000 1.228 51 R HN 0.758 nan 8.270 nan 0.000 0.449 52 S N 4.391 120.048 115.700 -0.072 0.000 2.480 52 S HA 0.538 5.002 4.470 -0.011 0.000 0.286 52 S C -0.119 174.481 174.600 -0.002 0.000 1.180 52 S CA -0.715 57.474 58.200 -0.017 0.000 1.075 52 S CB 0.740 63.937 63.200 -0.005 0.000 0.996 52 S HN 0.485 nan 8.310 nan 0.000 0.487 53 I N -0.096 120.505 120.570 0.052 0.000 3.002 53 I HA 0.620 4.783 4.170 -0.011 0.000 0.310 53 I C -0.852 175.283 176.117 0.030 0.000 1.087 53 I CA -1.120 60.216 61.300 0.061 0.000 1.017 53 I CB 1.401 39.490 38.000 0.148 0.000 1.226 53 I HN 0.228 nan 8.210 nan 0.000 0.443 54 Q N 2.811 122.619 119.800 0.012 0.000 2.257 54 Q HA 0.586 4.920 4.340 -0.011 0.000 0.255 54 Q C -1.007 174.959 176.000 -0.057 0.000 0.920 54 Q CA -0.634 55.155 55.803 -0.023 0.000 0.927 54 Q CB 2.519 31.247 28.738 -0.017 0.000 1.229 54 Q HN 0.597 nan 8.270 nan 0.000 0.433 55 V N 2.606 122.424 119.914 -0.160 0.000 2.577 55 V HA 0.150 4.264 4.120 -0.011 0.000 0.303 55 V C -0.424 175.448 176.094 -0.371 0.000 1.042 55 V CA -0.734 61.410 62.300 -0.259 0.000 0.872 55 V CB 1.827 33.430 31.823 -0.366 0.000 0.998 55 V HN 0.787 nan 8.190 nan 0.000 0.423 56 D N 3.944 124.231 120.400 -0.189 0.000 2.811 56 D HA -0.192 4.442 4.640 -0.011 0.000 0.231 56 D C 1.403 177.664 176.300 -0.065 0.000 1.157 56 D CA 2.076 56.019 54.000 -0.096 0.000 0.716 56 D CB -1.110 39.660 40.800 -0.049 0.000 1.077 56 D HN 1.473 nan 8.370 nan 0.000 0.428 57 G N -1.565 107.198 108.800 -0.061 0.000 2.189 57 G HA2 -0.381 3.572 3.960 -0.011 0.000 0.267 57 G HA3 -0.381 3.572 3.960 -0.011 0.000 0.267 57 G C 0.378 175.267 174.900 -0.019 0.000 0.975 57 G CA 0.832 45.917 45.100 -0.025 0.000 0.644 57 G HN 0.405 nan 8.290 nan 0.000 0.537 58 K N 0.787 121.152 120.400 -0.058 0.000 2.098 58 K HA 0.532 4.845 4.320 -0.011 0.000 0.261 58 K C 0.007 176.610 176.600 0.006 0.000 0.987 58 K CA -0.269 56.026 56.287 0.014 0.000 0.916 58 K CB 0.989 33.551 32.500 0.104 0.000 1.039 58 K HN 0.085 nan 8.250 nan 0.000 0.455 59 T N 2.847 117.443 114.554 0.069 0.000 2.727 59 T HA 0.289 4.632 4.350 -0.011 0.000 0.298 59 T C 0.159 174.927 174.700 0.114 0.000 0.942 59 T CA -0.562 61.581 62.100 0.073 0.000 0.997 59 T CB 0.053 68.970 68.868 0.082 0.000 0.917 59 T HN 0.163 nan 8.240 nan 0.000 0.487 60 I N 3.747 124.345 120.570 0.046 0.000 2.312 60 I HA 0.327 4.491 4.170 -0.011 0.000 0.290 60 I C 0.433 176.527 176.117 -0.038 0.000 1.008 60 I CA -1.256 60.031 61.300 -0.022 0.000 1.226 60 I CB 0.879 38.868 38.000 -0.017 0.000 1.371 60 I HN 0.499 nan 8.210 nan 0.000 0.468 61 K N 5.498 125.812 120.400 -0.145 0.000 2.267 61 K HA 0.620 4.934 4.320 -0.011 0.000 0.282 61 K C -0.284 176.252 176.600 -0.107 0.000 1.078 61 K CA -0.390 55.776 56.287 -0.200 0.000 0.903 61 K CB 0.729 32.882 32.500 -0.578 0.000 1.111 61 K HN 0.755 nan 8.250 nan 0.000 0.475 62 A N 4.419 127.273 122.820 0.057 0.000 2.320 62 A HA 0.142 4.456 4.320 -0.011 0.000 0.287 62 A C -0.544 177.133 177.584 0.155 0.000 1.181 62 A CA -0.403 51.745 52.037 0.186 0.000 0.831 62 A CB 0.567 19.771 19.000 0.341 0.000 1.102 62 A HN 0.821 nan 8.150 nan 0.000 0.513 63 Q N 3.102 123.001 119.800 0.165 0.000 2.462 63 Q HA 0.493 4.827 4.340 -0.011 0.000 0.247 63 Q C -1.491 174.715 176.000 0.343 0.000 1.044 63 Q CA -0.272 55.644 55.803 0.188 0.000 0.803 63 Q CB 0.402 29.172 28.738 0.053 0.000 1.190 63 Q HN 0.726 nan 8.270 nan 0.000 0.507 64 I N 3.690 124.486 120.570 0.376 0.000 2.304 64 I HA 0.269 4.432 4.170 -0.011 0.000 0.291 64 I C -0.635 175.762 176.117 0.466 0.000 1.018 64 I CA -0.518 61.030 61.300 0.413 0.000 1.260 64 I CB 0.491 38.721 38.000 0.383 0.000 1.390 64 I HN 0.472 nan 8.210 nan 0.000 0.475 65 W N 5.041 126.401 121.300 0.101 0.000 2.381 65 W HA 0.484 5.140 4.660 -0.006 0.000 0.329 65 W C -0.031 176.614 176.519 0.209 0.000 1.157 65 W CA -0.171 57.240 57.345 0.109 0.000 1.240 65 W CB 0.701 30.031 29.460 -0.217 0.000 1.199 65 W HN 0.320 nan 8.180 nan 0.000 0.579 66 D N 0.294 120.982 120.400 0.479 0.000 2.859 66 D HA 0.549 5.182 4.640 -0.011 0.000 0.223 66 D C -1.266 175.196 176.300 0.270 0.000 1.218 66 D CA -0.216 53.987 54.000 0.338 0.000 0.850 66 D CB 2.073 42.982 40.800 0.182 0.000 1.656 66 D HN 0.189 nan 8.370 nan 0.000 0.484 67 T N 0.617 115.217 114.554 0.077 0.000 2.786 67 T HA 0.689 5.033 4.350 -0.011 0.000 0.316 67 T C -1.310 173.341 174.700 -0.081 0.000 1.503 67 T CA -0.236 61.813 62.100 -0.085 0.000 1.019 67 T CB 0.958 69.578 68.868 -0.413 0.000 1.415 67 T HN 0.531 nan 8.240 nan 0.000 0.496 68 A N 0.922 123.713 122.820 -0.048 0.000 2.477 68 A HA 0.541 4.854 4.320 -0.011 0.000 0.246 68 A C 1.528 179.138 177.584 0.043 0.000 1.078 68 A CA 0.479 52.519 52.037 0.005 0.000 0.770 68 A CB -0.094 18.921 19.000 0.025 0.000 1.011 68 A HN 1.099 nan 8.150 nan 0.000 0.494 69 G N 0.482 109.338 108.800 0.094 0.000 2.448 69 G HA2 0.021 3.975 3.960 -0.011 0.000 0.218 69 G HA3 0.021 3.975 3.960 -0.011 0.000 0.218 69 G C 0.856 175.962 174.900 0.342 0.000 1.135 69 G CA 0.711 45.960 45.100 0.249 0.000 0.784 69 G HN 0.769 nan 8.290 nan 0.000 0.543 70 Q N 0.958 120.874 119.800 0.192 0.000 2.271 70 Q HA 0.191 4.524 4.340 -0.011 0.000 0.273 70 Q C 0.634 176.697 176.000 0.104 0.000 1.051 70 Q CA 0.403 56.292 55.803 0.143 0.000 0.901 70 Q CB 0.597 29.410 28.738 0.125 0.000 1.174 70 Q HN 0.431 nan 8.270 nan 0.000 0.385 71 E N 3.530 123.752 120.200 0.037 0.000 2.526 71 E HA 0.055 4.398 4.350 -0.011 0.000 0.208 71 E C 0.967 177.529 176.600 -0.064 0.000 0.997 71 E CA -0.311 56.085 56.400 -0.007 0.000 0.961 71 E CB 0.392 30.055 29.700 -0.062 0.000 1.030 71 E HN 0.551 nan 8.360 nan 0.000 0.483 72 R N 0.358 120.781 120.500 -0.128 0.000 2.096 72 R HA -0.172 4.161 4.340 -0.011 0.000 0.240 72 R C 0.985 177.040 176.300 -0.408 0.000 1.139 72 R CA 1.738 57.636 56.100 -0.337 0.000 0.952 72 R CB -0.046 29.934 30.300 -0.533 0.000 0.854 72 R HN 0.304 nan 8.270 nan 0.000 0.436 73 Y N -1.322 118.982 120.300 0.006 0.000 2.507 73 Y HA 0.252 4.795 4.550 -0.011 0.000 0.263 73 Y C 0.462 176.368 175.900 0.009 0.000 1.093 73 Y CA -0.175 57.929 58.100 0.007 0.000 1.285 73 Y CB 0.654 39.119 38.460 0.009 0.000 1.115 73 Y HN -0.281 nan 8.280 nan 0.000 0.533 74 R N 1.112 121.694 120.500 0.138 0.000 2.472 74 R HA 0.445 4.779 4.340 -0.011 0.000 0.294 74 R C -0.266 176.062 176.300 0.048 0.000 1.243 74 R CA -0.498 55.655 56.100 0.088 0.000 1.023 74 R CB 0.349 30.700 30.300 0.085 0.000 1.157 74 R HN 0.102 nan 8.270 nan 0.000 0.530 75 R N 3.093 123.615 120.500 0.037 0.000 2.389 75 R HA 0.347 4.681 4.340 -0.011 0.000 0.295 75 R C 0.633 176.943 176.300 0.016 0.000 1.075 75 R CA -0.141 55.973 56.100 0.024 0.000 1.005 75 R CB -0.222 30.100 30.300 0.037 0.000 0.987 75 R HN 0.616 nan 8.270 nan 0.000 0.452 76 I N 2.912 123.481 120.570 -0.002 0.000 2.533 76 I HA 0.101 4.265 4.170 -0.011 0.000 0.284 76 I C 1.432 177.495 176.117 -0.090 0.000 1.109 76 I CA 0.168 61.447 61.300 -0.036 0.000 1.412 76 I CB 1.210 39.196 38.000 -0.022 0.000 1.396 76 I HN 0.898 nan 8.210 nan 0.000 0.543 77 T N 1.202 115.756 114.554 0.001 0.000 2.847 77 T HA 0.184 4.527 4.350 -0.011 0.000 0.279 77 T C 1.130 175.896 174.700 0.110 0.000 0.984 77 T CA -0.781 61.337 62.100 0.031 0.000 0.988 77 T CB 1.475 70.410 68.868 0.111 0.000 1.040 77 T HN 0.520 nan 8.240 nan 0.000 0.528 78 S N 0.622 116.459 115.700 0.229 0.000 2.440 78 S HA -0.056 4.407 4.470 -0.011 0.000 0.238 78 S C 2.418 177.170 174.600 0.253 0.000 1.010 78 S CA 0.905 59.314 58.200 0.348 0.000 0.972 78 S CB -0.969 62.424 63.200 0.321 0.000 0.774 78 S HN 0.882 nan 8.310 nan 0.000 0.501 79 A N 0.585 123.521 122.820 0.194 0.000 1.940 79 A HA -0.174 4.140 4.320 -0.011 0.000 0.219 79 A C 1.892 179.552 177.584 0.126 0.000 1.176 79 A CA 1.623 53.751 52.037 0.151 0.000 0.631 79 A CB -0.887 18.216 19.000 0.172 0.000 0.814 79 A HN 0.603 nan 8.150 nan 0.000 0.446 80 Y N -0.933 119.396 120.300 0.049 0.000 2.181 80 Y HA -0.239 4.304 4.550 -0.012 0.000 0.288 80 Y C 1.996 177.708 175.900 -0.313 0.000 1.146 80 Y CA 1.969 60.039 58.100 -0.050 0.000 1.164 80 Y CB -0.425 37.960 38.460 -0.125 0.000 0.982 80 Y HN 0.393 nan 8.280 nan 0.000 0.515 81 Y N 0.048 120.288 120.300 -0.102 0.000 2.475 81 Y HA 0.053 4.597 4.550 -0.010 0.000 0.289 81 Y C 1.315 177.056 175.900 -0.264 0.000 1.121 81 Y CA 0.562 58.547 58.100 -0.192 0.000 1.257 81 Y CB -0.299 38.188 38.460 0.045 0.000 1.026 81 Y HN -0.142 nan 8.280 nan 0.000 0.555 82 R N 0.673 121.126 120.500 -0.079 0.000 2.502 82 R HA 0.168 4.502 4.340 -0.011 0.000 0.292 82 R C 1.241 177.406 176.300 -0.225 0.000 0.998 82 R CA 1.269 57.311 56.100 -0.098 0.000 1.056 82 R CB -0.215 30.056 30.300 -0.048 0.000 0.939 82 R HN 0.526 nan 8.270 nan 0.000 0.411 83 G N 2.107 110.823 108.800 -0.141 0.000 2.205 83 G HA2 -0.341 3.613 3.960 -0.011 0.000 0.261 83 G HA3 -0.341 3.613 3.960 -0.011 0.000 0.261 83 G C 0.173 174.967 174.900 -0.176 0.000 0.980 83 G CA 0.113 45.128 45.100 -0.142 0.000 0.632 83 G HN 0.969 nan 8.290 nan 0.000 0.533 84 A N 0.216 122.898 122.820 -0.229 0.000 2.492 84 A HA 0.615 4.928 4.320 -0.011 0.000 0.254 84 A C 1.590 179.105 177.584 -0.115 0.000 1.091 84 A CA 0.771 52.678 52.037 -0.215 0.000 0.768 84 A CB 0.688 19.546 19.000 -0.236 0.000 1.028 84 A HN 1.608 nan 8.150 nan 0.000 0.498 85 V N 0.942 120.790 119.914 -0.109 0.000 3.660 85 V HA 0.538 4.652 4.120 -0.011 0.000 0.276 85 V C 0.775 176.783 176.094 -0.143 0.000 1.317 85 V CA 0.555 62.773 62.300 -0.136 0.000 1.097 85 V CB -0.649 31.045 31.823 -0.216 0.000 0.863 85 V HN 1.142 nan 8.190 nan 0.000 0.438 86 G N -0.562 108.178 108.800 -0.100 0.000 2.706 86 G HA2 0.767 4.721 3.960 -0.011 0.000 0.297 86 G HA3 0.767 4.721 3.960 -0.011 0.000 0.297 86 G C -1.311 173.565 174.900 -0.040 0.000 1.403 86 G CA -0.235 44.819 45.100 -0.076 0.000 0.954 86 G HN 0.798 nan 8.290 nan 0.000 0.500 87 A N 1.142 123.950 122.820 -0.020 0.000 2.359 87 A HA 0.743 5.056 4.320 -0.011 0.000 0.303 87 A C -0.767 176.799 177.584 -0.030 0.000 1.066 87 A CA -0.543 51.501 52.037 0.010 0.000 0.730 87 A CB 1.169 20.227 19.000 0.097 0.000 1.211 87 A HN 0.674 nan 8.150 nan 0.000 0.439 88 L N 2.922 124.103 121.223 -0.070 0.000 2.268 88 L HA 0.364 4.697 4.340 -0.011 0.000 0.289 88 L C -0.193 176.624 176.870 -0.089 0.000 1.064 88 L CA -0.038 54.725 54.840 -0.129 0.000 0.824 88 L CB 0.995 42.897 42.059 -0.261 0.000 1.202 88 L HN 0.679 nan 8.230 nan 0.000 0.433 89 L N 5.447 126.647 121.223 -0.038 0.000 2.270 89 L HA 0.442 4.776 4.340 -0.011 0.000 0.286 89 L C -0.664 176.203 176.870 -0.005 0.000 1.059 89 L CA -0.483 54.337 54.840 -0.033 0.000 0.839 89 L CB 0.845 42.958 42.059 0.089 0.000 1.221 89 L HN 0.310 nan 8.230 nan 0.000 0.431 90 V N 5.307 125.155 119.914 -0.110 0.000 2.427 90 V HA 0.402 4.516 4.120 -0.011 0.000 0.286 90 V C -0.410 175.694 176.094 0.016 0.000 1.034 90 V CA -0.506 61.743 62.300 -0.086 0.000 0.893 90 V CB 1.193 32.939 31.823 -0.127 0.000 0.982 90 V HN 0.665 nan 8.190 nan 0.000 0.452 91 Y N 1.024 121.337 120.300 0.023 0.000 2.662 91 Y HA 0.818 5.362 4.550 -0.011 0.000 0.335 91 Y C -0.744 175.194 175.900 0.063 0.000 1.066 91 Y CA -1.745 56.391 58.100 0.061 0.000 1.116 91 Y CB 1.387 39.927 38.460 0.133 0.000 1.308 91 Y HN 0.508 nan 8.280 nan 0.000 0.502 92 D N 1.544 122.052 120.400 0.179 0.000 2.349 92 D HA 0.175 4.809 4.640 -0.011 0.000 0.232 92 D C 0.796 177.214 176.300 0.196 0.000 1.071 92 D CA -0.637 53.408 54.000 0.075 0.000 0.832 92 D CB 1.122 41.981 40.800 0.099 0.000 1.086 92 D HN 0.757 nan 8.370 nan 0.000 0.504 93 I N 1.905 122.515 120.570 0.067 0.000 2.530 93 I HA -0.060 4.103 4.170 -0.011 0.000 0.257 93 I C 1.493 177.681 176.117 0.118 0.000 1.179 93 I CA 1.316 62.717 61.300 0.169 0.000 1.440 93 I CB -0.085 37.959 38.000 0.072 0.000 1.087 93 I HN 0.280 nan 8.210 nan 0.000 0.440 94 A N 0.477 123.341 122.820 0.073 0.000 2.308 94 A HA 0.228 4.542 4.320 -0.011 0.000 0.217 94 A C 1.035 178.662 177.584 0.071 0.000 1.216 94 A CA -0.109 51.950 52.037 0.036 0.000 0.864 94 A CB -0.149 18.839 19.000 -0.019 0.000 0.902 94 A HN 0.438 nan 8.150 nan 0.000 0.499 95 K N -0.108 120.365 120.400 0.121 0.000 2.621 95 K HA 0.204 4.518 4.320 -0.011 0.000 0.233 95 K C 0.311 177.016 176.600 0.175 0.000 0.972 95 K CA -0.565 55.802 56.287 0.133 0.000 0.988 95 K CB 0.220 32.788 32.500 0.114 0.000 1.187 95 K HN 0.387 nan 8.250 nan 0.000 0.471 96 H N 3.691 122.811 119.070 0.084 0.000 2.387 96 H HA -0.135 4.414 4.556 -0.011 0.000 0.299 96 H C 1.481 176.874 175.328 0.108 0.000 1.099 96 H CA 1.779 57.880 56.048 0.089 0.000 1.315 96 H CB 0.610 30.400 29.762 0.047 0.000 1.380 96 H HN 0.602 nan 8.280 nan 0.000 0.513 97 L N 1.409 122.717 121.223 0.141 0.000 2.081 97 L HA -0.187 4.146 4.340 -0.011 0.000 0.212 97 L C 2.797 179.692 176.870 0.041 0.000 1.080 97 L CA 2.542 57.430 54.840 0.079 0.000 0.754 97 L CB -1.154 40.959 42.059 0.091 0.000 0.893 97 L HN 0.470 nan 8.230 nan 0.000 0.433 98 T N -3.774 110.840 114.554 0.099 0.000 2.867 98 T HA -0.269 4.075 4.350 -0.011 0.000 0.268 98 T C 1.898 176.671 174.700 0.121 0.000 1.057 98 T CA 1.487 63.684 62.100 0.161 0.000 1.136 98 T CB -0.918 68.082 68.868 0.220 0.000 0.874 98 T HN 0.483 nan 8.240 nan 0.000 0.466 99 Y N 1.851 122.041 120.300 -0.183 0.000 2.243 99 Y HA 0.145 4.688 4.550 -0.011 0.000 0.293 99 Y C 2.436 178.038 175.900 -0.497 0.000 1.124 99 Y CA 1.182 58.957 58.100 -0.541 0.000 1.159 99 Y CB -0.233 37.728 38.460 -0.831 0.000 1.008 99 Y HN 0.228 nan 8.280 nan 0.000 0.527 100 E N -0.046 119.879 120.200 -0.457 0.000 2.160 100 E HA -0.231 4.113 4.350 -0.011 0.000 0.195 100 E C 1.349 177.774 176.600 -0.292 0.000 0.991 100 E CA 1.190 57.362 56.400 -0.379 0.000 0.810 100 E CB -0.194 29.414 29.700 -0.152 0.000 0.742 100 E HN 0.519 nan 8.360 nan 0.000 0.466 101 N N 0.344 118.948 118.700 -0.160 0.000 2.515 101 N HA -0.052 4.682 4.740 -0.011 0.000 0.185 101 N C 1.647 177.172 175.510 0.026 0.000 1.109 101 N CA 0.149 53.164 53.050 -0.059 0.000 0.903 101 N CB 0.220 38.738 38.487 0.052 0.000 0.969 101 N HN -0.010 nan 8.380 nan 0.000 0.450 102 V N 1.501 121.348 119.914 -0.113 0.000 2.332 102 V HA -0.214 3.899 4.120 -0.011 0.000 0.248 102 V C 2.226 178.340 176.094 0.034 0.000 1.055 102 V CA 1.521 63.802 62.300 -0.031 0.000 1.038 102 V CB -0.234 31.338 31.823 -0.419 0.000 0.651 102 V HN 0.298 nan 8.190 nan 0.000 0.450 103 E N 0.495 120.627 120.200 -0.113 0.000 2.085 103 E HA -0.267 4.077 4.350 -0.011 0.000 0.194 103 E C 2.344 178.946 176.600 0.003 0.000 0.994 103 E CA 1.777 58.186 56.400 0.015 0.000 0.801 103 E CB -0.282 29.402 29.700 -0.027 0.000 0.743 103 E HN 0.763 nan 8.360 nan 0.000 0.453 104 R N -0.065 120.388 120.500 -0.079 0.000 2.096 104 R HA -0.133 4.200 4.340 -0.011 0.000 0.235 104 R C 2.021 178.224 176.300 -0.163 0.000 1.127 104 R CA 1.458 57.456 56.100 -0.170 0.000 0.968 104 R CB -1.342 28.782 30.300 -0.293 0.000 0.861 104 R HN 0.167 nan 8.270 nan 0.000 0.440 105 W N 0.092 121.408 121.300 0.028 0.000 2.388 105 W HA 0.015 4.668 4.660 -0.011 0.000 0.294 105 W C 1.613 178.177 176.519 0.075 0.000 1.212 105 W CA 0.009 57.400 57.345 0.077 0.000 1.271 105 W CB -0.187 29.328 29.460 0.092 0.000 1.126 105 W HN 0.074 nan 8.180 nan 0.000 0.535 106 L N 0.937 122.320 121.223 0.267 0.000 2.083 106 L HA -0.187 4.147 4.340 -0.011 0.000 0.209 106 L C 2.112 179.030 176.870 0.079 0.000 1.083 106 L CA 1.761 56.702 54.840 0.168 0.000 0.752 106 L CB -1.259 40.892 42.059 0.154 0.000 0.899 106 L HN 0.000 nan 8.230 nan 0.000 0.433 107 K N -0.884 119.538 120.400 0.037 0.000 2.097 107 K HA -0.132 4.182 4.320 -0.011 0.000 0.205 107 K C 1.850 178.423 176.600 -0.045 0.000 1.050 107 K CA 0.806 57.079 56.287 -0.025 0.000 0.938 107 K CB -0.084 32.384 32.500 -0.053 0.000 0.718 107 K HN 0.257 nan 8.250 nan 0.000 0.442 108 E N 1.349 121.552 120.200 0.005 0.000 2.085 108 E HA -0.159 4.184 4.350 -0.011 0.000 0.194 108 E C 2.163 178.719 176.600 -0.074 0.000 0.994 108 E CA 0.996 57.434 56.400 0.062 0.000 0.801 108 E CB -0.288 29.544 29.700 0.219 0.000 0.743 108 E HN 0.298 nan 8.360 nan 0.000 0.453 109 L N 0.390 121.601 121.223 -0.020 0.000 2.017 109 L HA -0.172 4.161 4.340 -0.011 0.000 0.208 109 L C 2.695 179.484 176.870 -0.136 0.000 1.073 109 L CA 1.225 56.001 54.840 -0.106 0.000 0.745 109 L CB -0.313 41.782 42.059 0.060 0.000 0.894 109 L HN 0.051 nan 8.230 nan 0.000 0.432 110 R N -0.115 120.330 120.500 -0.091 0.000 2.091 110 R HA -0.170 4.163 4.340 -0.011 0.000 0.238 110 R C 1.861 178.061 176.300 -0.167 0.000 1.136 110 R CA 1.609 57.647 56.100 -0.104 0.000 0.959 110 R CB -0.459 29.795 30.300 -0.078 0.000 0.856 110 R HN 0.404 nan 8.270 nan 0.000 0.437 111 D N -0.796 119.455 120.400 -0.248 0.000 2.144 111 D HA -0.102 4.532 4.640 -0.011 0.000 0.200 111 D C 1.669 177.666 176.300 -0.505 0.000 0.978 111 D CA 1.285 55.034 54.000 -0.419 0.000 0.833 111 D CB 0.007 40.431 40.800 -0.628 0.000 0.961 111 D HN 0.405 nan 8.370 nan 0.000 0.470 112 H N -1.105 117.802 119.070 -0.271 0.000 2.927 112 H HA 0.493 5.043 4.556 -0.010 0.000 0.255 112 H C 0.466 175.658 175.328 -0.227 0.000 0.974 112 H CA 0.194 56.070 56.048 -0.287 0.000 1.199 112 H CB 0.860 30.291 29.762 -0.551 0.000 1.447 112 H HN -0.009 nan 8.280 nan 0.000 0.467 113 A N 1.000 123.720 122.820 -0.165 0.000 2.299 113 A HA 0.283 4.596 4.320 -0.011 0.000 0.332 113 A C -0.634 176.930 177.584 -0.033 0.000 1.131 113 A CA -0.568 51.446 52.037 -0.038 0.000 0.844 113 A CB 0.971 19.974 19.000 0.003 0.000 1.251 113 A HN 0.172 nan 8.150 nan 0.000 0.486 114 D N 0.343 120.734 120.400 -0.014 0.000 2.571 114 D HA 0.047 4.681 4.640 -0.011 0.000 0.231 114 D C 1.578 177.858 176.300 -0.033 0.000 1.133 114 D CA 1.197 55.182 54.000 -0.026 0.000 0.862 114 D CB 0.701 41.484 40.800 -0.029 0.000 1.179 114 D HN 0.530 nan 8.370 nan 0.000 0.474 115 S N 2.865 118.542 115.700 -0.037 0.000 2.442 115 S HA -0.159 4.304 4.470 -0.011 0.000 0.236 115 S C 1.094 175.671 174.600 -0.038 0.000 1.007 115 S CA 0.548 58.724 58.200 -0.040 0.000 0.965 115 S CB -0.024 63.153 63.200 -0.040 0.000 0.773 115 S HN 0.561 nan 8.310 nan 0.000 0.504 116 N N 0.967 119.644 118.700 -0.039 0.000 2.235 116 N HA 0.303 5.037 4.740 -0.011 0.000 0.209 116 N C 0.117 175.596 175.510 -0.053 0.000 1.122 116 N CA -0.128 52.895 53.050 -0.045 0.000 0.845 116 N CB 0.156 38.615 38.487 -0.047 0.000 1.004 116 N HN 0.502 nan 8.380 nan 0.000 0.499 117 I N 1.818 122.362 120.570 -0.044 0.000 2.826 117 I HA -0.128 4.035 4.170 -0.011 0.000 0.295 117 I C -0.047 176.042 176.117 -0.047 0.000 1.213 117 I CA 0.087 61.361 61.300 -0.045 0.000 1.436 117 I CB 0.691 38.683 38.000 -0.013 0.000 1.348 117 I HN -0.255 nan 8.210 nan 0.000 0.570 118 V N 9.023 128.895 119.914 -0.070 0.000 2.508 118 V HA 0.155 4.269 4.120 -0.011 0.000 0.281 118 V C 0.313 176.383 176.094 -0.039 0.000 1.041 118 V CA 0.077 62.338 62.300 -0.065 0.000 1.016 118 V CB 0.729 32.493 31.823 -0.099 0.000 0.984 118 V HN 0.434 nan 8.190 nan 0.000 0.478 119 I N 5.886 126.446 120.570 -0.017 0.000 2.406 119 I HA 0.488 4.651 4.170 -0.011 0.000 0.290 119 I C -0.127 175.998 176.117 0.014 0.000 0.999 119 I CA -0.227 61.079 61.300 0.010 0.000 1.124 119 I CB 1.649 39.675 38.000 0.042 0.000 1.289 119 I HN 0.559 nan 8.210 nan 0.000 0.441 120 M N 7.200 126.799 119.600 -0.001 0.000 2.114 120 M HA 0.423 4.897 4.480 -0.011 0.000 0.332 120 M C -1.416 174.921 176.300 0.061 0.000 1.014 120 M CA -1.014 54.291 55.300 0.009 0.000 0.956 120 M CB 1.452 34.004 32.600 -0.080 0.000 1.551 120 M HN 0.477 nan 8.290 nan 0.000 0.427 121 L N 6.770 128.106 121.223 0.189 0.000 2.418 121 L HA 0.376 4.710 4.340 -0.011 0.000 0.274 121 L C -1.303 175.733 176.870 0.277 0.000 1.135 121 L CA 0.280 55.318 54.840 0.329 0.000 0.870 121 L CB 0.882 43.260 42.059 0.531 0.000 1.154 121 L HN 0.531 nan 8.230 nan 0.000 0.462 122 V N 5.128 125.117 119.914 0.126 0.000 2.407 122 V HA 0.501 4.614 4.120 -0.011 0.000 0.291 122 V C 0.650 176.539 176.094 -0.341 0.000 1.018 122 V CA -0.486 61.743 62.300 -0.118 0.000 0.842 122 V CB 1.276 32.981 31.823 -0.197 0.000 0.996 122 V HN 0.891 nan 8.190 nan 0.000 0.426 123 G N 3.198 111.724 108.800 -0.457 0.000 2.546 123 G HA2 0.303 4.257 3.960 -0.011 0.000 0.320 123 G HA3 0.303 4.257 3.960 -0.011 0.000 0.320 123 G C -0.175 174.423 174.900 -0.504 0.000 0.984 123 G CA -0.241 44.271 45.100 -0.979 0.000 1.183 123 G HN 0.626 nan 8.290 nan 0.000 0.443 124 N N 1.303 119.735 118.700 -0.447 0.000 2.434 124 N HA 0.261 4.994 4.740 -0.011 0.000 0.266 124 N C 0.695 176.119 175.510 -0.142 0.000 1.223 124 N CA -0.402 52.516 53.050 -0.220 0.000 0.972 124 N CB 0.415 38.819 38.487 -0.138 0.000 1.207 124 N HN 0.504 nan 8.380 nan 0.000 0.525 125 K N -1.021 119.330 120.400 -0.082 0.000 3.218 125 K HA -0.160 4.153 4.320 -0.011 0.000 0.276 125 K C 0.483 177.054 176.600 -0.049 0.000 1.173 125 K CA 0.742 57.001 56.287 -0.047 0.000 0.812 125 K CB -2.468 30.026 32.500 -0.010 0.000 1.275 125 K HN 0.650 nan 8.250 nan 0.000 0.504 126 S N 0.479 116.139 115.700 -0.065 0.000 2.469 126 S HA -0.184 4.280 4.470 -0.011 0.000 0.238 126 S C 1.500 176.087 174.600 -0.022 0.000 0.998 126 S CA 1.366 59.539 58.200 -0.045 0.000 0.957 126 S CB -0.221 62.944 63.200 -0.058 0.000 0.764 126 S HN 0.522 nan 8.310 nan 0.000 0.514 127 D N 1.856 122.239 120.400 -0.029 0.000 2.310 127 D HA -0.115 4.519 4.640 -0.011 0.000 0.212 127 D C 1.209 177.545 176.300 0.059 0.000 0.965 127 D CA 0.579 54.578 54.000 -0.002 0.000 0.879 127 D CB -0.371 40.407 40.800 -0.038 0.000 0.921 127 D HN 0.472 nan 8.370 nan 0.000 0.510 128 L N 0.787 122.026 121.223 0.026 0.000 2.968 128 L HA 0.194 4.528 4.340 -0.011 0.000 0.235 128 L C 1.956 178.778 176.870 -0.080 0.000 1.323 128 L CA -0.504 54.321 54.840 -0.025 0.000 1.159 128 L CB 0.029 42.039 42.059 -0.083 0.000 1.523 128 L HN -0.166 nan 8.230 nan 0.000 0.468 129 R N 0.879 121.410 120.500 0.051 0.000 2.152 129 R HA -0.168 4.165 4.340 -0.011 0.000 0.232 129 R C 2.131 178.457 176.300 0.044 0.000 1.117 129 R CA 1.368 57.493 56.100 0.043 0.000 0.981 129 R CB -0.292 30.046 30.300 0.063 0.000 0.870 129 R HN 0.645 nan 8.270 nan 0.000 0.451 130 H N -1.313 117.764 119.070 0.012 0.000 2.547 130 H HA 0.024 4.573 4.556 -0.011 0.000 0.272 130 H C 1.220 176.559 175.328 0.018 0.000 0.989 130 H CA 0.598 56.654 56.048 0.013 0.000 1.214 130 H CB -0.163 29.606 29.762 0.011 0.000 1.389 130 H HN 0.173 nan 8.280 nan 0.000 0.577 131 L N 0.761 121.703 121.223 -0.468 0.000 2.808 131 L HA 0.221 4.555 4.340 -0.011 0.000 0.246 131 L C 0.993 177.789 176.870 -0.124 0.000 1.153 131 L CA -0.387 54.276 54.840 -0.294 0.000 0.956 131 L CB 0.372 42.205 42.059 -0.376 0.000 1.270 131 L HN -0.018 nan 8.230 nan 0.000 0.528 132 R N 1.342 121.794 120.500 -0.081 0.000 2.504 132 R HA 0.023 4.356 4.340 -0.011 0.000 0.291 132 R C 0.826 177.128 176.300 0.003 0.000 0.974 132 R CA 0.769 56.858 56.100 -0.019 0.000 1.077 132 R CB 0.807 31.108 30.300 0.002 0.000 0.926 132 R HN 0.239 nan 8.270 nan 0.000 0.407 133 A N 4.597 127.438 122.820 0.035 0.000 2.259 133 A HA 0.196 4.510 4.320 -0.011 0.000 0.213 133 A C -0.210 177.422 177.584 0.078 0.000 1.209 133 A CA -0.071 52.003 52.037 0.062 0.000 0.910 133 A CB 0.782 19.853 19.000 0.118 0.000 0.946 133 A HN 0.407 nan 8.150 nan 0.000 0.497 134 V N 2.242 122.169 119.914 0.021 0.000 2.325 134 V HA 0.314 4.427 4.120 -0.011 0.000 0.280 134 V C -2.842 173.200 176.094 -0.087 0.000 1.016 134 V CA -1.950 60.267 62.300 -0.139 0.000 0.818 134 V CB 1.109 32.722 31.823 -0.349 0.000 1.019 134 V HN 0.134 nan 8.190 nan 0.000 0.434 135 P HA 0.148 nan 4.420 nan 0.000 0.268 135 P C 1.197 178.485 177.300 -0.021 0.000 1.205 135 P CA 0.195 63.276 63.100 -0.031 0.000 0.771 135 P CB 0.666 32.348 31.700 -0.031 0.000 0.858 136 T N 1.045 115.639 114.554 0.067 0.000 2.720 136 T HA -0.198 4.145 4.350 -0.011 0.000 0.268 136 T C 1.112 175.853 174.700 0.069 0.000 1.037 136 T CA 2.175 64.379 62.100 0.173 0.000 1.144 136 T CB -0.823 68.171 68.868 0.210 0.000 0.864 136 T HN 0.621 nan 8.240 nan 0.000 0.444 137 D N 1.056 121.475 120.400 0.031 0.000 2.224 137 D HA -0.091 4.542 4.640 -0.011 0.000 0.205 137 D C 1.860 178.130 176.300 -0.049 0.000 0.965 137 D CA 0.808 54.809 54.000 0.002 0.000 0.852 137 D CB -0.497 40.314 40.800 0.020 0.000 0.947 137 D HN 0.543 nan 8.370 nan 0.000 0.494 138 E N 0.681 120.840 120.200 -0.069 0.000 2.028 138 E HA -0.158 4.185 4.350 -0.011 0.000 0.191 138 E C 2.062 178.608 176.600 -0.090 0.000 0.988 138 E CA 1.086 57.446 56.400 -0.067 0.000 0.799 138 E CB -0.171 29.468 29.700 -0.101 0.000 0.755 138 E HN 0.263 nan 8.360 nan 0.000 0.447 139 A N 1.359 124.021 122.820 -0.264 0.000 1.902 139 A HA -0.206 4.107 4.320 -0.011 0.000 0.217 139 A C 2.181 179.381 177.584 -0.640 0.000 1.181 139 A CA 1.763 53.589 52.037 -0.352 0.000 0.623 139 A CB -0.597 18.154 19.000 -0.416 0.000 0.818 139 A HN 0.210 nan 8.150 nan 0.000 0.443 140 R N 0.424 120.435 120.500 -0.816 0.000 2.096 140 R HA -0.114 4.219 4.340 -0.011 0.000 0.240 140 R C 2.123 178.319 176.300 -0.173 0.000 1.139 140 R CA 2.294 58.093 56.100 -0.502 0.000 0.952 140 R CB -1.013 29.218 30.300 -0.115 0.000 0.854 140 R HN 0.385 nan 8.270 nan 0.000 0.436 141 A N -0.346 122.423 122.820 -0.085 0.000 1.908 141 A HA -0.150 4.163 4.320 -0.011 0.000 0.218 141 A C 2.239 179.824 177.584 0.002 0.000 1.181 141 A CA 1.542 53.568 52.037 -0.019 0.000 0.627 141 A CB -0.942 18.064 19.000 0.011 0.000 0.818 141 A HN 0.530 nan 8.150 nan 0.000 0.445 142 F N 0.943 120.841 119.950 -0.086 0.000 2.102 142 F HA -0.052 4.468 4.527 -0.011 0.000 0.298 142 F C 2.534 178.293 175.800 -0.068 0.000 1.105 142 F CA 1.278 59.241 58.000 -0.061 0.000 1.239 142 F CB -0.488 38.495 39.000 -0.027 0.000 0.991 142 F HN 0.257 nan 8.300 nan 0.000 0.474 143 A N 0.348 123.162 122.820 -0.010 0.000 1.892 143 A HA -0.218 4.096 4.320 -0.011 0.000 0.218 143 A C 2.168 179.683 177.584 -0.114 0.000 1.188 143 A CA 1.965 53.978 52.037 -0.041 0.000 0.631 143 A CB -0.900 18.133 19.000 0.055 0.000 0.822 143 A HN 0.460 nan 8.150 nan 0.000 0.447 144 E N -0.279 119.869 120.200 -0.086 0.000 2.058 144 E HA -0.210 4.133 4.350 -0.011 0.000 0.194 144 E C 1.988 178.515 176.600 -0.121 0.000 0.997 144 E CA 1.518 57.876 56.400 -0.071 0.000 0.801 144 E CB -0.392 29.285 29.700 -0.040 0.000 0.746 144 E HN 0.733 nan 8.360 nan 0.000 0.450 145 K N 0.542 120.836 120.400 -0.175 0.000 2.152 145 K HA -0.086 4.228 4.320 -0.011 0.000 0.206 145 K C 1.216 177.661 176.600 -0.259 0.000 1.048 145 K CA 1.066 57.232 56.287 -0.202 0.000 0.933 145 K CB 0.088 32.455 32.500 -0.222 0.000 0.721 145 K HN 0.018 nan 8.250 nan 0.000 0.447 146 N N 1.074 119.552 118.700 -0.370 0.000 2.235 146 N HA 0.019 4.752 4.740 -0.011 0.000 0.209 146 N C -0.800 174.599 175.510 -0.185 0.000 1.122 146 N CA 0.034 52.881 53.050 -0.339 0.000 0.845 146 N CB 0.487 38.628 38.487 -0.576 0.000 1.004 146 N HN 0.183 nan 8.380 nan 0.000 0.499 147 N N 0.982 119.601 118.700 -0.134 0.000 2.727 147 N HA -0.174 4.560 4.740 -0.011 0.000 0.249 147 N C -0.802 174.680 175.510 -0.046 0.000 1.048 147 N CA 0.789 53.794 53.050 -0.074 0.000 0.714 147 N CB -1.478 36.970 38.487 -0.064 0.000 0.959 147 N HN 0.403 nan 8.380 nan 0.000 0.544 148 L N 0.032 121.235 121.223 -0.034 0.000 2.325 148 L HA 0.435 4.768 4.340 -0.011 0.000 0.278 148 L C 1.151 178.063 176.870 0.069 0.000 1.023 148 L CA -0.869 53.987 54.840 0.027 0.000 0.811 148 L CB 1.636 43.739 42.059 0.073 0.000 1.249 148 L HN 0.099 nan 8.230 nan 0.000 0.431 149 S N 1.046 116.790 115.700 0.073 0.000 2.600 149 S HA 0.579 5.042 4.470 -0.011 0.000 0.265 149 S C -0.721 174.007 174.600 0.214 0.000 1.325 149 S CA -0.415 57.846 58.200 0.102 0.000 1.002 149 S CB 1.254 64.476 63.200 0.037 0.000 0.921 149 S HN 0.445 nan 8.310 nan 0.000 0.554 150 F N 0.299 120.264 119.950 0.025 0.000 2.596 150 F HA 0.786 5.307 4.527 -0.011 0.000 0.311 150 F C -1.264 174.549 175.800 0.023 0.000 1.116 150 F CA -1.254 56.778 58.000 0.053 0.000 0.957 150 F CB 1.260 40.318 39.000 0.098 0.000 1.250 150 F HN 0.795 nan 8.300 nan 0.000 0.444 151 I N 3.770 123.793 120.570 -0.911 0.000 2.908 151 I HA 0.356 4.519 4.170 -0.011 0.000 0.300 151 I C -1.668 173.899 176.117 -0.916 0.000 1.385 151 I CA -0.361 60.426 61.300 -0.855 0.000 1.004 151 I CB 2.357 40.129 38.000 -0.381 0.000 1.309 151 I HN 0.673 nan 8.210 nan 0.000 0.449 152 E N 3.871 123.683 120.200 -0.647 0.000 2.191 152 E HA 0.506 4.850 4.350 -0.011 0.000 0.278 152 E C -1.062 175.392 176.600 -0.244 0.000 0.972 152 E CA -0.630 55.544 56.400 -0.377 0.000 0.804 152 E CB 1.970 31.540 29.700 -0.218 0.000 1.110 152 E HN 0.614 nan 8.360 nan 0.000 0.394 153 T N -1.154 113.279 114.554 -0.202 0.000 2.916 153 T HA 0.524 4.867 4.350 -0.011 0.000 0.292 153 T C -0.378 174.257 174.700 -0.109 0.000 1.064 153 T CA -0.953 61.066 62.100 -0.136 0.000 1.011 153 T CB 1.791 70.589 68.868 -0.116 0.000 1.152 153 T HN 0.221 nan 8.240 nan 0.000 0.510 154 S N -0.171 115.477 115.700 -0.088 0.000 2.774 154 S HA 0.575 5.038 4.470 -0.011 0.000 0.297 154 S C 1.224 175.754 174.600 -0.116 0.000 1.143 154 S CA -0.213 57.923 58.200 -0.106 0.000 1.090 154 S CB 0.387 63.516 63.200 -0.118 0.000 1.019 154 S HN 1.083 nan 8.310 nan 0.000 0.482 155 A N 4.958 127.730 122.820 -0.080 0.000 1.978 155 A HA -0.022 4.291 4.320 -0.011 0.000 0.220 155 A C 1.912 179.241 177.584 -0.424 0.000 1.170 155 A CA 1.593 53.605 52.037 -0.042 0.000 0.636 155 A CB -0.693 18.424 19.000 0.194 0.000 0.810 155 A HN 0.892 nan 8.150 nan 0.000 0.448 156 L N 0.165 120.880 121.223 -0.847 0.000 1.994 156 L HA -0.193 4.140 4.340 -0.011 0.000 0.208 156 L C 1.902 178.366 176.870 -0.676 0.000 1.071 156 L CA 2.523 56.451 54.840 -1.520 0.000 0.745 156 L CB -0.317 41.151 42.059 -0.985 0.000 0.892 156 L HN 0.605 nan 8.230 nan 0.000 0.431 157 D N -1.963 118.225 120.400 -0.355 0.000 2.349 157 D HA -0.011 4.623 4.640 -0.011 0.000 0.214 157 D C 1.204 177.431 176.300 -0.122 0.000 1.063 157 D CA 0.804 54.689 54.000 -0.191 0.000 0.847 157 D CB 0.351 41.075 40.800 -0.126 0.000 0.933 157 D HN 0.502 nan 8.370 nan 0.000 0.513 158 S N -2.455 113.170 115.700 -0.124 0.000 2.596 158 S HA -0.235 4.229 4.470 -0.011 0.000 0.260 158 S C 0.414 175.000 174.600 -0.023 0.000 1.282 158 S CA 0.848 59.020 58.200 -0.046 0.000 1.357 158 S CB -2.910 60.279 63.200 -0.019 0.000 1.674 158 S HN 0.300 nan 8.310 nan 0.000 0.641 159 T N 3.950 118.477 114.554 -0.046 0.000 2.822 159 T HA 0.353 4.697 4.350 -0.011 0.000 0.288 159 T C 0.889 175.569 174.700 -0.034 0.000 0.991 159 T CA 0.912 62.990 62.100 -0.037 0.000 1.176 159 T CB -0.059 68.780 68.868 -0.048 0.000 0.951 159 T HN 0.661 nan 8.240 nan 0.000 0.526 160 N N 1.080 119.768 118.700 -0.020 0.000 2.863 160 N HA -0.179 4.554 4.740 -0.011 0.000 0.245 160 N C 1.107 176.618 175.510 0.002 0.000 1.001 160 N CA 0.912 53.945 53.050 -0.028 0.000 0.901 160 N CB -1.654 36.783 38.487 -0.083 0.000 1.124 160 N HN 0.455 nan 8.380 nan 0.000 0.582 161 V N 0.846 120.794 119.914 0.058 0.000 2.270 161 V HA -0.183 3.931 4.120 -0.011 0.000 0.245 161 V C 2.193 178.447 176.094 0.268 0.000 1.043 161 V CA 1.913 64.310 62.300 0.162 0.000 1.014 161 V CB -0.176 31.766 31.823 0.199 0.000 0.645 161 V HN 0.293 nan 8.190 nan 0.000 0.447 162 E N 0.283 120.631 120.200 0.246 0.000 2.070 162 E HA -0.272 4.072 4.350 -0.011 0.000 0.197 162 E C 2.180 178.893 176.600 0.188 0.000 1.004 162 E CA 1.651 58.231 56.400 0.301 0.000 0.805 162 E CB -0.271 29.555 29.700 0.209 0.000 0.744 162 E HN 0.664 nan 8.360 nan 0.000 0.451 163 E N 1.053 121.310 120.200 0.094 0.000 2.051 163 E HA -0.138 4.205 4.350 -0.011 0.000 0.192 163 E C 1.989 178.577 176.600 -0.020 0.000 0.991 163 E CA 1.326 57.745 56.400 0.032 0.000 0.799 163 E CB -0.418 29.281 29.700 -0.001 0.000 0.748 163 E HN 0.301 nan 8.360 nan 0.000 0.449 164 A N 0.209 122.985 122.820 -0.072 0.000 1.865 164 A HA -0.206 4.108 4.320 -0.011 0.000 0.217 164 A C 2.079 179.490 177.584 -0.289 0.000 1.191 164 A CA 1.590 53.500 52.037 -0.211 0.000 0.623 164 A CB -0.992 17.820 19.000 -0.313 0.000 0.826 164 A HN 0.255 nan 8.150 nan 0.000 0.444 165 F N 0.043 119.801 119.950 -0.319 0.000 2.146 165 F HA -0.099 4.422 4.527 -0.009 0.000 0.298 165 F C 2.401 178.057 175.800 -0.241 0.000 1.096 165 F CA 1.827 59.537 58.000 -0.485 0.000 1.275 165 F CB -0.164 38.011 39.000 -1.375 0.000 1.008 165 F HN 0.110 nan 8.300 nan 0.000 0.480 166 K N 0.004 120.443 120.400 0.065 0.000 2.057 166 K HA -0.171 4.142 4.320 -0.011 0.000 0.207 166 K C 1.765 178.394 176.600 0.048 0.000 1.049 166 K CA 1.487 57.833 56.287 0.098 0.000 0.931 166 K CB -0.334 32.236 32.500 0.116 0.000 0.714 166 K HN 0.181 nan 8.250 nan 0.000 0.440 167 N N 1.364 120.064 118.700 0.000 0.000 2.084 167 N HA -0.157 4.577 4.740 -0.011 0.000 0.190 167 N C 1.798 177.294 175.510 -0.023 0.000 1.030 167 N CA 0.970 54.011 53.050 -0.015 0.000 0.849 167 N CB -0.255 38.207 38.487 -0.042 0.000 1.012 167 N HN 0.155 nan 8.380 nan 0.000 0.423 168 I N 0.615 121.147 120.570 -0.064 0.000 2.252 168 I HA -0.184 3.980 4.170 -0.011 0.000 0.245 168 I C 1.664 177.769 176.117 -0.019 0.000 1.102 168 I CA 0.869 62.127 61.300 -0.069 0.000 1.385 168 I CB 0.042 37.963 38.000 -0.132 0.000 1.064 168 I HN 0.067 nan 8.210 nan 0.000 0.414 169 L N -0.085 121.169 121.223 0.051 0.000 2.083 169 L HA -0.205 4.129 4.340 -0.011 0.000 0.209 169 L C 2.453 179.429 176.870 0.177 0.000 1.083 169 L CA 1.581 56.522 54.840 0.168 0.000 0.752 169 L CB -0.884 41.324 42.059 0.250 0.000 0.899 169 L HN 0.227 nan 8.230 nan 0.000 0.433 170 T N -1.126 113.499 114.554 0.119 0.000 2.777 170 T HA -0.221 4.122 4.350 -0.011 0.000 0.266 170 T C 1.771 176.538 174.700 0.111 0.000 1.040 170 T CA 1.399 63.580 62.100 0.136 0.000 1.141 170 T CB -0.093 68.825 68.868 0.084 0.000 0.868 170 T HN 0.368 nan 8.240 nan 0.000 0.444 171 E N 0.627 120.845 120.200 0.030 0.000 2.051 171 E HA -0.122 4.221 4.350 -0.011 0.000 0.192 171 E C 2.117 178.667 176.600 -0.084 0.000 0.991 171 E CA 1.027 57.416 56.400 -0.020 0.000 0.799 171 E CB -0.237 29.440 29.700 -0.038 0.000 0.748 171 E HN 0.483 nan 8.360 nan 0.000 0.449 172 I N 0.262 120.743 120.570 -0.148 0.000 2.142 172 I HA -0.289 3.874 4.170 -0.011 0.000 0.240 172 I C 2.416 178.304 176.117 -0.382 0.000 1.078 172 I CA 1.409 62.484 61.300 -0.376 0.000 1.343 172 I CB -0.506 37.093 38.000 -0.669 0.000 1.046 172 I HN 0.255 nan 8.210 nan 0.000 0.405 173 Y N 2.067 122.235 120.300 -0.220 0.000 2.114 173 Y HA -0.325 4.218 4.550 -0.011 0.000 0.282 173 Y C 2.723 178.556 175.900 -0.112 0.000 1.165 173 Y CA 1.690 59.751 58.100 -0.065 0.000 1.148 173 Y CB -0.379 38.097 38.460 0.026 0.000 0.972 173 Y HN -0.024 nan 8.280 nan 0.000 0.504 174 R N 0.013 120.421 120.500 -0.153 0.000 2.096 174 R HA -0.194 4.139 4.340 -0.011 0.000 0.240 174 R C 2.333 178.491 176.300 -0.236 0.000 1.139 174 R CA 2.213 58.196 56.100 -0.196 0.000 0.952 174 R CB -0.581 29.698 30.300 -0.035 0.000 0.854 174 R HN 0.431 nan 8.270 nan 0.000 0.436 175 I N 0.150 120.600 120.570 -0.199 0.000 2.163 175 I HA -0.247 3.916 4.170 -0.011 0.000 0.240 175 I C 2.552 178.561 176.117 -0.179 0.000 1.081 175 I CA 1.317 62.516 61.300 -0.168 0.000 1.353 175 I CB -0.370 37.536 38.000 -0.156 0.000 1.054 175 I HN 0.124 nan 8.210 nan 0.000 0.407 176 V N -0.600 119.178 119.914 -0.226 0.000 2.591 176 V HA -0.154 3.960 4.120 -0.011 0.000 0.249 176 V C 2.545 178.577 176.094 -0.102 0.000 1.053 176 V CA 1.884 64.118 62.300 -0.110 0.000 1.068 176 V CB -0.462 31.371 31.823 0.017 0.000 0.689 176 V HN 0.547 nan 8.190 nan 0.000 0.462 177 S N -0.391 115.105 115.700 -0.340 0.000 2.368 177 S HA -0.267 4.197 4.470 -0.011 0.000 0.225 177 S C 2.039 176.557 174.600 -0.136 0.000 1.030 177 S CA 1.577 59.591 58.200 -0.310 0.000 0.999 177 S CB -0.705 62.018 63.200 -0.796 0.000 0.844 177 S HN 0.674 nan 8.310 nan 0.000 0.459 178 Q N 1.333 121.044 119.800 -0.150 0.000 2.119 178 Q HA 0.058 4.391 4.340 -0.011 0.000 0.201 178 Q C 2.206 178.185 176.000 -0.035 0.000 0.972 178 Q CA 1.193 56.952 55.803 -0.075 0.000 0.847 178 Q CB -0.321 28.371 28.738 -0.077 0.000 0.903 178 Q HN 0.678 nan 8.270 nan 0.000 0.433 179 K N 0.556 120.935 120.400 -0.035 0.000 2.097 179 K HA -0.146 4.167 4.320 -0.011 0.000 0.206 179 K C 2.198 178.818 176.600 0.032 0.000 1.049 179 K CA 1.020 57.306 56.287 -0.001 0.000 0.933 179 K CB 0.019 32.519 32.500 0.000 0.000 0.717 179 K HN 0.250 nan 8.250 nan 0.000 0.442 180 Q N 0.572 120.401 119.800 0.049 0.000 2.050 180 Q HA -0.143 4.191 4.340 -0.011 0.000 0.202 180 Q C 2.166 178.203 176.000 0.062 0.000 0.980 180 Q CA 1.364 57.214 55.803 0.077 0.000 0.840 180 Q CB -0.165 28.644 28.738 0.118 0.000 0.898 180 Q HN 0.318 nan 8.270 nan 0.000 0.424 181 I N 0.642 121.237 120.570 0.042 0.000 2.163 181 I HA -0.322 3.841 4.170 -0.011 0.000 0.243 181 I C 2.451 178.591 176.117 0.038 0.000 1.085 181 I CA 1.144 62.465 61.300 0.036 0.000 1.347 181 I CB -0.444 37.569 38.000 0.021 0.000 1.044 181 I HN 0.181 nan 8.210 nan 0.000 0.408 182 A N 0.190 123.027 122.820 0.029 0.000 1.902 182 A HA -0.313 4.000 4.320 -0.011 0.000 0.217 182 A C 1.999 179.610 177.584 0.045 0.000 1.181 182 A CA 2.431 54.484 52.037 0.026 0.000 0.623 182 A CB -0.828 18.180 19.000 0.013 0.000 0.818 182 A HN 0.469 nan 8.150 nan 0.000 0.443 183 D N -1.088 119.353 120.400 0.067 0.000 2.117 183 D HA -0.125 4.508 4.640 -0.011 0.000 0.198 183 D C 2.191 178.614 176.300 0.205 0.000 0.982 183 D CA 1.240 55.310 54.000 0.116 0.000 0.828 183 D CB -0.057 40.827 40.800 0.139 0.000 0.967 183 D HN 0.411 nan 8.370 nan 0.000 0.464 184 R N 0.066 120.657 120.500 0.153 0.000 2.103 184 R HA -0.123 4.211 4.340 -0.011 0.000 0.242 184 R C 2.376 178.754 176.300 0.129 0.000 1.142 184 R CA 1.338 57.521 56.100 0.138 0.000 0.960 184 R CB -0.403 29.936 30.300 0.065 0.000 0.858 184 R HN 0.171 nan 8.270 nan 0.000 0.439 185 A N 1.157 124.025 122.820 0.080 0.000 1.908 185 A HA -0.163 4.151 4.320 -0.011 0.000 0.218 185 A C 2.374 179.984 177.584 0.043 0.000 1.181 185 A CA 1.801 53.869 52.037 0.052 0.000 0.627 185 A CB -0.749 18.270 19.000 0.032 0.000 0.818 185 A HN 0.429 nan 8.150 nan 0.000 0.445 186 A N -1.438 121.399 122.820 0.028 0.000 1.972 186 A HA -0.194 4.119 4.320 -0.011 0.000 0.219 186 A C 2.000 179.533 177.584 -0.086 0.000 1.169 186 A CA 1.523 53.535 52.037 -0.042 0.000 0.635 186 A CB -0.871 18.077 19.000 -0.087 0.000 0.810 186 A HN 0.704 nan 8.150 nan 0.000 0.446 187 H N -0.018 119.055 119.070 0.006 0.000 2.470 187 H HA -0.013 4.537 4.556 -0.011 0.000 0.289 187 H C 0.065 175.396 175.328 0.005 0.000 1.033 187 H CA 0.849 56.900 56.048 0.006 0.000 1.331 187 H CB 0.025 29.791 29.762 0.007 0.000 1.414 187 H HN 0.466 nan 8.280 nan 0.000 0.545 188 D N 0.000 120.468 120.400 0.114 0.000 6.856 188 D HA 0.000 4.633 4.640 -0.011 0.000 0.175 188 D CA 0.000 54.039 54.000 0.065 0.000 0.868 188 D CB 0.000 40.830 40.800 0.050 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683