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 2d7c_1_B DATA FIRST_RESID 7 DATA SEQUENCE EYDYLFKVVL IGDSGVGKSN LLSRFTRNEF NLESKSTIGV EFATRSIQVD DATA SEQUENCE GKTIKAQIWD TAGLERYRAI TSAYYRGAVG ALLVYDIAKH LTYENVERWL DATA SEQUENCE KELRDHADSN IVIXLVGNKS DLRHLRAVPT DEARAFAEKN GLSFIETSAL DATA SEQUENCE DSTNVEAAFQ TILTEIY 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 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.570 176.600 -0.050 0.000 1.382 7 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 7 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 8 Y N 1.375 121.658 120.300 -0.027 0.000 2.354 8 Y HA 0.526 5.075 4.550 -0.001 0.000 0.322 8 Y C 0.548 176.417 175.900 -0.051 0.000 1.253 8 Y CA -0.283 57.800 58.100 -0.027 0.000 1.272 8 Y CB 0.634 39.078 38.460 -0.027 0.000 1.255 8 Y HN 0.070 nan 8.280 nan 0.000 0.500 9 D N 0.416 120.896 120.400 0.134 0.000 2.259 9 D HA -0.004 4.635 4.640 -0.001 0.000 0.216 9 D C -0.614 175.574 176.300 -0.186 0.000 0.961 9 D CA 1.396 55.366 54.000 -0.049 0.000 0.878 9 D CB 0.113 40.983 40.800 0.115 0.000 1.009 9 D HN 0.491 nan 8.370 nan 0.000 0.490 10 Y N -0.119 120.228 120.300 0.078 0.000 2.477 10 Y HA 0.449 4.998 4.550 -0.002 0.000 0.347 10 Y C -0.549 175.162 175.900 -0.314 0.000 0.981 10 Y CA -1.148 56.855 58.100 -0.161 0.000 1.033 10 Y CB 1.888 40.045 38.460 -0.505 0.000 1.245 10 Y HN -0.261 nan 8.280 nan 0.000 0.455 11 L N 3.934 125.057 121.223 -0.167 0.000 2.305 11 L HA 0.709 5.048 4.340 -0.001 0.000 0.284 11 L C -2.021 174.781 176.870 -0.113 0.000 1.013 11 L CA -0.560 54.125 54.840 -0.258 0.000 0.819 11 L CB 0.298 42.276 42.059 -0.135 0.000 1.227 11 L HN 0.376 nan 8.230 nan 0.000 0.417 12 F N 4.138 124.132 119.950 0.074 0.000 2.477 12 F HA 0.471 4.997 4.527 -0.002 0.000 0.335 12 F C 0.078 175.929 175.800 0.085 0.000 1.130 12 F CA -1.033 57.022 58.000 0.092 0.000 0.948 12 F CB 1.600 40.663 39.000 0.106 0.000 1.154 12 F HN 0.402 nan 8.300 nan 0.000 0.439 13 K N 3.291 123.855 120.400 0.273 0.000 2.258 13 K HA 0.670 4.989 4.320 -0.001 0.000 0.284 13 K C -1.504 175.188 176.600 0.152 0.000 1.051 13 K CA -0.211 56.194 56.287 0.196 0.000 0.923 13 K CB 0.901 33.437 32.500 0.059 0.000 1.046 13 K HN 0.520 nan 8.250 nan 0.000 0.474 14 V N 5.415 125.452 119.914 0.205 0.000 2.588 14 V HA 0.322 4.442 4.120 -0.001 0.000 0.304 14 V C -0.494 175.686 176.094 0.144 0.000 1.042 14 V CA -0.955 61.429 62.300 0.140 0.000 0.877 14 V CB 1.684 33.607 31.823 0.168 0.000 0.996 14 V HN 0.675 nan 8.190 nan 0.000 0.425 15 V N 3.477 123.407 119.914 0.027 0.000 2.769 15 V HA 0.723 4.842 4.120 -0.001 0.000 0.312 15 V C -0.604 175.534 176.094 0.073 0.000 1.058 15 V CA -0.819 61.459 62.300 -0.036 0.000 0.952 15 V CB 1.832 33.407 31.823 -0.414 0.000 1.019 15 V HN 0.655 nan 8.190 nan 0.000 0.445 16 L N 5.231 126.548 121.223 0.156 0.000 2.307 16 L HA 0.725 5.064 4.340 -0.001 0.000 0.284 16 L C -0.205 176.708 176.870 0.071 0.000 1.023 16 L CA -0.513 54.389 54.840 0.104 0.000 0.810 16 L CB 1.468 43.599 42.059 0.121 0.000 1.231 16 L HN 0.823 nan 8.230 nan 0.000 0.423 17 I N -0.354 120.169 120.570 -0.078 0.000 3.074 17 I HA 1.068 5.237 4.170 -0.001 0.000 0.310 17 I C -0.098 175.635 176.117 -0.640 0.000 1.153 17 I CA -0.708 60.385 61.300 -0.345 0.000 0.993 17 I CB 2.524 40.422 38.000 -0.169 0.000 1.237 17 I HN 0.632 nan 8.210 nan 0.000 0.443 18 G N 1.872 109.840 108.800 -1.386 0.000 2.333 18 G HA2 0.097 4.056 3.960 -0.001 0.000 0.330 18 G HA3 0.097 4.056 3.960 -0.001 0.000 0.330 18 G C -1.794 172.699 174.900 -0.678 0.000 1.465 18 G CA -0.975 43.412 45.100 -1.189 0.000 0.996 18 G HN 0.777 nan 8.290 nan 0.000 0.655 19 D N 0.065 120.448 120.400 -0.028 0.000 2.443 19 D HA 0.365 5.005 4.640 -0.001 0.000 0.234 19 D C 1.189 177.552 176.300 0.105 0.000 1.172 19 D CA 0.916 55.072 54.000 0.260 0.000 0.878 19 D CB 1.123 42.096 40.800 0.289 0.000 1.204 19 D HN 0.554 nan 8.370 nan 0.000 0.453 20 S N 0.192 115.976 115.700 0.140 0.000 2.549 20 S HA 0.342 4.811 4.470 -0.001 0.000 0.286 20 S C 1.336 175.978 174.600 0.071 0.000 1.314 20 S CA 0.587 58.837 58.200 0.082 0.000 1.062 20 S CB 0.160 63.414 63.200 0.089 0.000 0.865 20 S HN 0.707 nan 8.310 nan 0.000 0.498 21 G N 2.195 111.023 108.800 0.047 0.000 2.199 21 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.254 21 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.254 21 G C 0.809 175.740 174.900 0.052 0.000 0.982 21 G CA 0.638 45.767 45.100 0.049 0.000 0.632 21 G HN 1.757 nan 8.290 nan 0.000 0.529 22 V N -1.913 118.028 119.914 0.044 0.000 2.970 22 V HA 0.497 4.616 4.120 -0.001 0.000 0.260 22 V C 1.968 178.077 176.094 0.026 0.000 1.100 22 V CA 1.913 64.236 62.300 0.038 0.000 1.122 22 V CB -0.263 31.576 31.823 0.027 0.000 0.721 22 V HN 2.297 nan 8.190 nan 0.000 0.483 23 G N -0.121 108.698 108.800 0.031 0.000 2.148 23 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.157 23 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.157 23 G C 0.558 175.489 174.900 0.052 0.000 1.012 23 G CA 0.242 45.375 45.100 0.056 0.000 0.677 23 G HN 0.457 nan 8.290 nan 0.000 0.506 24 K N 0.609 121.023 120.400 0.024 0.000 2.020 24 K HA -0.082 4.238 4.320 -0.001 0.000 0.212 24 K C 2.574 179.217 176.600 0.070 0.000 1.050 24 K CA 1.827 58.135 56.287 0.036 0.000 0.929 24 K CB -0.271 32.230 32.500 0.002 0.000 0.714 24 K HN 0.295 nan 8.250 nan 0.000 0.443 25 S N 1.112 116.839 115.700 0.044 0.000 2.399 25 S HA -0.073 4.396 4.470 -0.001 0.000 0.231 25 S C 1.543 176.169 174.600 0.042 0.000 1.022 25 S CA 0.950 59.172 58.200 0.035 0.000 0.983 25 S CB -0.205 62.996 63.200 0.001 0.000 0.803 25 S HN 0.293 nan 8.310 nan 0.000 0.480 26 N N 1.042 119.778 118.700 0.059 0.000 2.416 26 N HA 0.140 4.879 4.740 -0.001 0.000 0.177 26 N C 1.518 177.132 175.510 0.175 0.000 1.036 26 N CA 0.451 53.564 53.050 0.105 0.000 0.901 26 N CB -0.100 38.479 38.487 0.154 0.000 0.976 26 N HN 0.356 nan 8.380 nan 0.000 0.444 27 L N 0.771 122.098 121.223 0.174 0.000 2.109 27 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 27 L C 2.417 179.436 176.870 0.248 0.000 1.086 27 L CA 0.579 55.565 54.840 0.243 0.000 0.760 27 L CB -0.280 41.928 42.059 0.248 0.000 0.910 27 L HN 0.140 nan 8.230 nan 0.000 0.437 28 L N -0.426 120.907 121.223 0.184 0.000 2.027 28 L HA -0.216 4.123 4.340 -0.001 0.000 0.206 28 L C 2.835 179.728 176.870 0.038 0.000 1.074 28 L CA 1.868 56.773 54.840 0.108 0.000 0.745 28 L CB -0.174 41.939 42.059 0.091 0.000 0.898 28 L HN 0.378 nan 8.230 nan 0.000 0.433 29 S N -0.626 115.095 115.700 0.036 0.000 2.402 29 S HA -0.226 4.243 4.470 -0.001 0.000 0.229 29 S C 2.078 176.689 174.600 0.019 0.000 1.021 29 S CA 0.919 59.119 58.200 0.001 0.000 0.974 29 S CB -0.441 62.753 63.200 -0.010 0.000 0.800 29 S HN 0.437 nan 8.310 nan 0.000 0.484 30 R N 1.074 121.625 120.500 0.084 0.000 2.066 30 R HA 0.057 4.396 4.340 -0.001 0.000 0.232 30 R C 1.874 178.204 176.300 0.050 0.000 1.131 30 R CA 1.611 57.769 56.100 0.096 0.000 0.955 30 R CB -1.373 29.021 30.300 0.157 0.000 0.851 30 R HN 0.471 nan 8.270 nan 0.000 0.432 31 F N 0.872 120.725 119.950 -0.162 0.000 2.146 31 F HA -0.095 4.431 4.527 -0.001 0.000 0.298 31 F C 2.094 177.731 175.800 -0.272 0.000 1.096 31 F CA 2.177 59.980 58.000 -0.329 0.000 1.275 31 F CB -0.744 37.700 39.000 -0.927 0.000 1.008 31 F HN 0.258 nan 8.300 nan 0.000 0.480 32 T N -1.387 112.981 114.554 -0.311 0.000 3.014 32 T HA -0.043 4.306 4.350 -0.001 0.000 0.263 32 T C 1.501 176.045 174.700 -0.260 0.000 1.078 32 T CA 0.936 62.823 62.100 -0.356 0.000 1.135 32 T CB -0.308 68.441 68.868 -0.198 0.000 0.895 32 T HN 0.516 nan 8.240 nan 0.000 0.480 33 R N 0.412 120.808 120.500 -0.172 0.000 2.544 33 R HA 0.359 4.699 4.340 -0.001 0.000 0.426 33 R C 0.317 176.566 176.300 -0.085 0.000 0.943 33 R CA -0.214 55.809 56.100 -0.128 0.000 1.162 33 R CB -1.044 29.195 30.300 -0.102 0.000 1.588 33 R HN 0.273 nan 8.270 nan 0.000 0.563 34 N N 1.281 119.936 118.700 -0.076 0.000 2.727 34 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 34 N C -1.120 174.396 175.510 0.010 0.000 1.048 34 N CA 1.021 54.055 53.050 -0.027 0.000 0.714 34 N CB -0.154 38.310 38.487 -0.038 0.000 0.959 34 N HN 0.725 nan 8.380 nan 0.000 0.544 35 E N 0.566 120.783 120.200 0.027 0.000 2.266 35 E HA 0.499 4.848 4.350 -0.001 0.000 0.268 35 E C -1.597 175.079 176.600 0.128 0.000 0.879 35 E CA -0.716 55.716 56.400 0.052 0.000 0.762 35 E CB 1.186 30.885 29.700 -0.002 0.000 1.199 35 E HN 0.206 nan 8.360 nan 0.000 0.422 36 F N 3.678 123.620 119.950 -0.014 0.000 2.565 36 F HA 0.540 5.067 4.527 -0.001 0.000 0.313 36 F C -1.435 174.360 175.800 -0.008 0.000 1.091 36 F CA -0.777 57.219 58.000 -0.006 0.000 0.915 36 F CB 1.813 40.812 39.000 -0.001 0.000 1.208 36 F HN 0.405 nan 8.300 nan 0.000 0.453 37 N N 5.402 123.490 118.700 -1.019 0.000 2.519 37 N HA 0.208 4.947 4.740 -0.001 0.000 0.286 37 N C -0.214 174.768 175.510 -0.881 0.000 1.079 37 N CA -0.503 52.142 53.050 -0.675 0.000 0.878 37 N CB 1.569 39.850 38.487 -0.343 0.000 1.375 37 N HN 0.757 nan 8.380 nan 0.000 0.514 38 L N 2.494 123.394 121.223 -0.537 0.000 2.275 38 L HA 0.179 4.518 4.340 -0.001 0.000 0.215 38 L C 0.896 177.672 176.870 -0.155 0.000 1.119 38 L CA 1.711 56.408 54.840 -0.239 0.000 0.790 38 L CB 0.031 42.115 42.059 0.042 0.000 0.919 38 L HN 0.560 nan 8.230 nan 0.000 0.443 39 E N -0.379 119.727 120.200 -0.156 0.000 2.451 39 E HA 0.153 4.502 4.350 -0.001 0.000 0.194 39 E C 0.618 177.155 176.600 -0.104 0.000 1.027 39 E CA 0.271 56.613 56.400 -0.097 0.000 0.914 39 E CB -0.397 29.262 29.700 -0.068 0.000 1.054 39 E HN 0.527 nan 8.360 nan 0.000 0.461 40 S N 1.119 116.729 115.700 -0.149 0.000 2.558 40 S HA 0.148 4.618 4.470 -0.001 0.000 0.288 40 S C 0.497 175.055 174.600 -0.070 0.000 1.318 40 S CA -0.289 57.840 58.200 -0.118 0.000 1.056 40 S CB 1.468 64.579 63.200 -0.148 0.000 0.853 40 S HN -0.134 nan 8.310 nan 0.000 0.505 41 K N 1.307 121.676 120.400 -0.052 0.000 2.139 41 K HA 0.397 4.716 4.320 -0.001 0.000 0.243 41 K C 0.372 176.959 176.600 -0.021 0.000 0.983 41 K CA -0.712 55.557 56.287 -0.030 0.000 0.890 41 K CB 1.525 34.010 32.500 -0.026 0.000 1.090 41 K HN 0.728 nan 8.250 nan 0.000 0.445 42 S N 0.665 116.360 115.700 -0.008 0.000 2.552 42 S HA 0.002 4.471 4.470 -0.001 0.000 0.289 42 S C -0.292 174.306 174.600 -0.003 0.000 1.304 42 S CA 0.027 58.227 58.200 0.000 0.000 1.063 42 S CB 0.051 63.257 63.200 0.011 0.000 0.848 42 S HN 0.385 nan 8.310 nan 0.000 0.499 43 T N 6.133 120.686 114.554 -0.002 0.000 2.888 43 T HA 0.241 4.590 4.350 -0.001 0.000 0.301 43 T C 0.226 174.928 174.700 0.003 0.000 1.001 43 T CA 0.185 62.284 62.100 -0.002 0.000 1.147 43 T CB -0.083 68.787 68.868 0.003 0.000 0.931 43 T HN 0.501 nan 8.240 nan 0.000 0.541 44 I N 2.801 123.373 120.570 0.002 0.000 2.392 44 I HA 0.509 4.678 4.170 -0.001 0.000 0.295 44 I C 1.248 177.375 176.117 0.016 0.000 0.985 44 I CA -0.128 61.176 61.300 0.007 0.000 1.221 44 I CB 1.055 39.057 38.000 0.004 0.000 1.366 44 I HN 0.912 nan 8.210 nan 0.000 0.467 45 G N 4.955 113.769 108.800 0.023 0.000 2.552 45 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.265 45 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.265 45 G C -0.626 174.310 174.900 0.059 0.000 1.234 45 G CA -0.379 44.746 45.100 0.041 0.000 0.944 45 G HN 0.568 nan 8.290 nan 0.000 0.568 46 V N 1.612 121.591 119.914 0.109 0.000 2.789 46 V HA 0.748 4.867 4.120 -0.001 0.000 0.311 46 V C -0.045 176.160 176.094 0.184 0.000 1.073 46 V CA 0.150 62.569 62.300 0.199 0.000 0.921 46 V CB 1.734 33.755 31.823 0.330 0.000 1.009 46 V HN 1.153 nan 8.190 nan 0.000 0.426 47 E N 3.682 123.983 120.200 0.169 0.000 2.449 47 E HA 0.807 5.156 4.350 -0.001 0.000 0.278 47 E C -1.592 174.942 176.600 -0.109 0.000 0.992 47 E CA -0.883 55.506 56.400 -0.019 0.000 0.807 47 E CB 2.966 32.606 29.700 -0.100 0.000 1.350 47 E HN 0.528 nan 8.360 nan 0.000 0.462 48 F N -1.211 118.439 119.950 -0.501 0.000 2.631 48 F HA 0.898 5.425 4.527 -0.001 0.000 0.308 48 F C -1.686 173.863 175.800 -0.418 0.000 1.097 48 F CA -0.962 56.619 58.000 -0.697 0.000 0.952 48 F CB 1.578 39.574 39.000 -1.674 0.000 1.307 48 F HN 0.725 nan 8.300 nan 0.000 0.450 49 A N 1.176 123.880 122.820 -0.194 0.000 2.498 49 A HA 0.875 5.194 4.320 -0.001 0.000 0.298 49 A C -0.721 176.852 177.584 -0.018 0.000 1.075 49 A CA -0.334 51.589 52.037 -0.189 0.000 0.714 49 A CB 1.518 20.422 19.000 -0.160 0.000 1.299 49 A HN 1.319 nan 8.150 nan 0.000 0.407 50 T N -1.077 113.452 114.554 -0.042 0.000 2.932 50 T HA 0.830 5.179 4.350 -0.001 0.000 0.289 50 T C -0.480 174.167 174.700 -0.088 0.000 1.039 50 T CA -0.763 61.330 62.100 -0.012 0.000 1.024 50 T CB 1.674 70.543 68.868 0.002 0.000 1.090 50 T HN 1.092 nan 8.240 nan 0.000 0.496 51 R N 0.696 121.145 120.500 -0.084 0.000 2.535 51 R HA 0.590 4.929 4.340 -0.001 0.000 0.274 51 R C -1.619 174.617 176.300 -0.106 0.000 1.090 51 R CA -0.326 55.653 56.100 -0.202 0.000 0.930 51 R CB 1.890 31.875 30.300 -0.525 0.000 1.223 51 R HN 0.731 nan 8.270 nan 0.000 0.441 52 S N 4.832 120.465 115.700 -0.111 0.000 2.462 52 S HA 0.683 5.152 4.470 -0.001 0.000 0.294 52 S C -0.251 174.324 174.600 -0.042 0.000 1.144 52 S CA -0.646 57.526 58.200 -0.047 0.000 1.088 52 S CB 0.446 63.633 63.200 -0.023 0.000 1.009 52 S HN 0.541 nan 8.310 nan 0.000 0.484 53 I N -0.147 120.429 120.570 0.010 0.000 3.145 53 I HA 0.639 4.808 4.170 -0.001 0.000 0.313 53 I C -1.077 175.045 176.117 0.007 0.000 1.122 53 I CA -1.143 60.169 61.300 0.020 0.000 0.987 53 I CB 1.547 39.603 38.000 0.095 0.000 1.236 53 I HN 0.222 nan 8.210 nan 0.000 0.453 54 Q N 2.413 122.210 119.800 -0.004 0.000 2.256 54 Q HA 0.647 4.986 4.340 -0.001 0.000 0.257 54 Q C -1.160 174.799 176.000 -0.068 0.000 0.936 54 Q CA -0.672 55.112 55.803 -0.031 0.000 0.903 54 Q CB 2.604 31.331 28.738 -0.019 0.000 1.263 54 Q HN 0.605 nan 8.270 nan 0.000 0.440 55 V N 2.215 122.036 119.914 -0.155 0.000 2.577 55 V HA 0.093 4.212 4.120 -0.001 0.000 0.294 55 V C -0.128 175.757 176.094 -0.347 0.000 1.052 55 V CA -0.749 61.389 62.300 -0.271 0.000 0.891 55 V CB 1.647 33.203 31.823 -0.445 0.000 1.017 55 V HN 0.933 nan 8.190 nan 0.000 0.436 56 D N 4.038 124.345 120.400 -0.155 0.000 2.837 56 D HA -0.164 4.475 4.640 -0.001 0.000 0.230 56 D C 1.279 177.572 176.300 -0.011 0.000 1.152 56 D CA 2.314 56.291 54.000 -0.039 0.000 0.736 56 D CB -0.965 39.884 40.800 0.081 0.000 1.084 56 D HN 1.697 nan 8.370 nan 0.000 0.429 57 G N -1.112 107.671 108.800 -0.028 0.000 2.179 57 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.260 57 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.260 57 G C 0.256 175.167 174.900 0.018 0.000 0.977 57 G CA 0.610 45.715 45.100 0.007 0.000 0.641 57 G HN 0.514 nan 8.290 nan 0.000 0.533 58 K N 0.918 121.303 120.400 -0.025 0.000 2.207 58 K HA 0.673 4.992 4.320 -0.001 0.000 0.255 58 K C 0.079 176.684 176.600 0.009 0.000 0.941 58 K CA -0.276 56.035 56.287 0.041 0.000 0.825 58 K CB 1.496 34.061 32.500 0.109 0.000 1.119 58 K HN 0.043 nan 8.250 nan 0.000 0.430 59 T N 3.603 118.208 114.554 0.085 0.000 2.729 59 T HA 0.338 4.687 4.350 -0.001 0.000 0.296 59 T C -0.039 174.730 174.700 0.115 0.000 0.928 59 T CA -0.406 61.740 62.100 0.077 0.000 1.045 59 T CB 0.025 68.948 68.868 0.091 0.000 0.902 59 T HN 0.168 nan 8.240 nan 0.000 0.500 60 I N 3.684 124.276 120.570 0.037 0.000 2.354 60 I HA 0.365 4.535 4.170 -0.001 0.000 0.292 60 I C 0.364 176.467 176.117 -0.023 0.000 0.989 60 I CA -0.964 60.330 61.300 -0.009 0.000 1.188 60 I CB 1.405 39.393 38.000 -0.019 0.000 1.342 60 I HN 0.526 nan 8.210 nan 0.000 0.457 61 K N 5.506 125.823 120.400 -0.138 0.000 2.292 61 K HA 0.634 4.953 4.320 -0.001 0.000 0.270 61 K C -0.491 176.040 176.600 -0.115 0.000 1.062 61 K CA -0.415 55.742 56.287 -0.217 0.000 0.916 61 K CB 0.919 33.025 32.500 -0.656 0.000 1.166 61 K HN 0.767 nan 8.250 nan 0.000 0.458 62 A N 4.385 127.232 122.820 0.044 0.000 2.320 62 A HA 0.163 4.482 4.320 -0.001 0.000 0.287 62 A C -0.587 177.078 177.584 0.135 0.000 1.181 62 A CA -0.430 51.710 52.037 0.172 0.000 0.831 62 A CB 0.593 19.790 19.000 0.328 0.000 1.102 62 A HN 0.814 nan 8.150 nan 0.000 0.513 63 Q N 3.152 123.044 119.800 0.154 0.000 2.425 63 Q HA 0.494 4.833 4.340 -0.001 0.000 0.254 63 Q C -1.423 174.712 176.000 0.225 0.000 1.032 63 Q CA -0.266 55.623 55.803 0.144 0.000 0.798 63 Q CB 0.472 29.276 28.738 0.110 0.000 1.210 63 Q HN 0.740 nan 8.270 nan 0.000 0.491 64 I N 3.671 124.345 120.570 0.174 0.000 2.315 64 I HA 0.278 4.447 4.170 -0.001 0.000 0.291 64 I C -0.671 175.517 176.117 0.119 0.000 1.006 64 I CA -0.548 60.885 61.300 0.221 0.000 1.265 64 I CB 0.551 38.687 38.000 0.228 0.000 1.387 64 I HN 0.479 nan 8.210 nan 0.000 0.475 65 W N 5.044 126.397 121.300 0.087 0.000 2.449 65 W HA 0.500 5.159 4.660 -0.001 0.000 0.331 65 W C -0.071 176.556 176.519 0.180 0.000 1.119 65 W CA -0.015 57.389 57.345 0.097 0.000 1.240 65 W CB 0.842 30.193 29.460 -0.182 0.000 1.251 65 W HN 0.323 nan 8.180 nan 0.000 0.576 66 D N 0.280 120.956 120.400 0.460 0.000 2.753 66 D HA 0.584 5.223 4.640 -0.001 0.000 0.224 66 D C -1.257 175.214 176.300 0.285 0.000 1.213 66 D CA -0.260 53.941 54.000 0.335 0.000 0.833 66 D CB 2.213 43.110 40.800 0.162 0.000 1.607 66 D HN 0.220 nan 8.370 nan 0.000 0.463 67 T N 0.396 115.015 114.554 0.108 0.000 2.786 67 T HA 0.677 5.027 4.350 -0.001 0.000 0.316 67 T C -1.252 173.412 174.700 -0.060 0.000 1.503 67 T CA -0.126 61.957 62.100 -0.028 0.000 1.019 67 T CB 0.776 69.501 68.868 -0.238 0.000 1.415 67 T HN 0.562 nan 8.240 nan 0.000 0.496 68 A N 0.472 123.267 122.820 -0.041 0.000 2.425 68 A HA 0.566 4.885 4.320 -0.001 0.000 0.242 68 A C 1.256 178.837 177.584 -0.006 0.000 1.077 68 A CA 0.357 52.386 52.037 -0.014 0.000 0.781 68 A CB -0.192 18.814 19.000 0.010 0.000 1.020 68 A HN 1.209 nan 8.150 nan 0.000 0.494 69 G N 0.562 109.382 108.800 0.033 0.000 3.707 69 G HA2 0.356 4.315 3.960 -0.001 0.000 0.286 69 G HA3 0.356 4.315 3.960 -0.001 0.000 0.286 69 G C 0.730 175.801 174.900 0.286 0.000 1.112 69 G CA -0.185 45.001 45.100 0.143 0.000 0.861 69 G HN 0.500 nan 8.290 nan 0.000 0.534 70 L N -0.047 121.276 121.223 0.167 0.000 2.056 70 L HA 0.153 4.492 4.340 -0.001 0.000 0.207 70 L C 1.089 178.043 176.870 0.141 0.000 1.078 70 L CA 1.573 56.496 54.840 0.138 0.000 0.749 70 L CB -0.631 41.477 42.059 0.082 0.000 0.901 70 L HN 0.347 nan 8.230 nan 0.000 0.433 71 E N -1.402 118.883 120.200 0.142 0.000 2.392 71 E HA 0.522 4.871 4.350 -0.001 0.000 0.269 71 E C -0.594 176.064 176.600 0.097 0.000 0.924 71 E CA -0.787 55.674 56.400 0.100 0.000 0.784 71 E CB 2.336 32.081 29.700 0.076 0.000 1.292 71 E HN 0.035 nan 8.360 nan 0.000 0.447 72 R N 0.003 120.530 120.500 0.045 0.000 2.943 72 R HA 0.431 4.770 4.340 -0.001 0.000 0.246 72 R C -0.811 175.568 176.300 0.133 0.000 1.201 72 R CA -1.022 55.053 56.100 -0.043 0.000 1.056 72 R CB 0.659 30.796 30.300 -0.272 0.000 1.243 72 R HN 0.612 nan 8.270 nan 0.000 0.498 73 Y N -0.597 119.668 120.300 -0.057 0.000 3.234 73 Y HA -0.272 4.277 4.550 -0.002 0.000 0.207 73 Y C -0.074 175.818 175.900 -0.013 0.000 1.316 73 Y CA 0.316 58.400 58.100 -0.027 0.000 1.309 73 Y CB -1.554 36.896 38.460 -0.016 0.000 1.408 73 Y HN 0.304 nan 8.280 nan 0.000 0.544 74 R N 0.071 120.603 120.500 0.055 0.000 2.573 74 R HA 0.664 5.003 4.340 -0.001 0.000 0.272 74 R C 1.344 177.668 176.300 0.040 0.000 1.009 74 R CA 0.181 56.308 56.100 0.044 0.000 1.059 74 R CB 1.078 31.381 30.300 0.006 0.000 1.112 74 R HN 0.292 nan 8.270 nan 0.000 0.517 75 A N 2.099 124.946 122.820 0.046 0.000 2.019 75 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 75 A C 1.720 179.333 177.584 0.047 0.000 1.164 75 A CA 1.512 53.581 52.037 0.052 0.000 0.644 75 A CB -0.599 18.431 19.000 0.049 0.000 0.805 75 A HN 0.696 nan 8.150 nan 0.000 0.449 76 I N -3.620 116.967 120.570 0.028 0.000 3.684 76 I HA 0.087 4.256 4.170 -0.001 0.000 0.304 76 I C 1.590 177.724 176.117 0.029 0.000 1.278 76 I CA 1.074 62.393 61.300 0.031 0.000 1.272 76 I CB -1.091 36.922 38.000 0.022 0.000 1.029 76 I HN -0.054 nan 8.210 nan 0.000 0.458 77 T N 0.730 115.288 114.554 0.008 0.000 2.635 77 T HA -0.197 4.152 4.350 -0.001 0.000 0.267 77 T C 2.040 176.839 174.700 0.164 0.000 1.040 77 T CA 2.286 64.396 62.100 0.017 0.000 1.156 77 T CB -0.459 68.333 68.868 -0.127 0.000 0.863 77 T HN 0.509 nan 8.240 nan 0.000 0.430 78 S N 1.359 117.165 115.700 0.177 0.000 2.359 78 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 78 S C 2.581 177.260 174.600 0.131 0.000 1.035 78 S CA 1.073 59.405 58.200 0.220 0.000 1.018 78 S CB -0.632 62.674 63.200 0.176 0.000 0.876 78 S HN 0.610 nan 8.310 nan 0.000 0.448 79 A N 0.156 123.017 122.820 0.068 0.000 1.969 79 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 79 A C 1.926 179.443 177.584 -0.111 0.000 1.169 79 A CA 1.282 53.309 52.037 -0.017 0.000 0.635 79 A CB -0.824 18.172 19.000 -0.005 0.000 0.810 79 A HN 0.549 nan 8.150 nan 0.000 0.445 80 Y N -0.810 119.360 120.300 -0.217 0.000 2.145 80 Y HA -0.254 4.295 4.550 -0.002 0.000 0.286 80 Y C 2.008 177.644 175.900 -0.441 0.000 1.145 80 Y CA 1.975 59.844 58.100 -0.383 0.000 1.148 80 Y CB -0.459 37.762 38.460 -0.399 0.000 0.981 80 Y HN 0.427 nan 8.280 nan 0.000 0.507 81 Y N -0.295 119.957 120.300 -0.080 0.000 2.475 81 Y HA 0.056 4.605 4.550 -0.001 0.000 0.289 81 Y C 1.260 177.062 175.900 -0.164 0.000 1.121 81 Y CA 0.298 58.320 58.100 -0.130 0.000 1.257 81 Y CB -0.174 38.299 38.460 0.022 0.000 1.026 81 Y HN -0.205 nan 8.280 nan 0.000 0.555 82 R N 0.852 121.339 120.500 -0.022 0.000 2.488 82 R HA 0.038 4.378 4.340 -0.001 0.000 0.317 82 R C 1.146 177.369 176.300 -0.128 0.000 0.941 82 R CA 1.181 57.246 56.100 -0.058 0.000 1.076 82 R CB -0.378 29.880 30.300 -0.070 0.000 0.917 82 R HN 0.581 nan 8.270 nan 0.000 0.407 83 G N 2.179 110.940 108.800 -0.065 0.000 2.184 83 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.264 83 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.264 83 G C 0.122 174.989 174.900 -0.054 0.000 0.975 83 G CA 0.135 45.201 45.100 -0.057 0.000 0.642 83 G HN 0.921 nan 8.290 nan 0.000 0.536 84 A N 0.081 122.855 122.820 -0.077 0.000 2.450 84 A HA 0.661 4.980 4.320 -0.001 0.000 0.255 84 A C 1.545 179.122 177.584 -0.013 0.000 1.096 84 A CA 0.654 52.657 52.037 -0.057 0.000 0.778 84 A CB 0.835 19.792 19.000 -0.073 0.000 1.031 84 A HN 1.566 nan 8.150 nan 0.000 0.494 85 V N 0.810 120.717 119.914 -0.011 0.000 3.660 85 V HA 0.541 4.660 4.120 -0.001 0.000 0.276 85 V C 0.777 176.828 176.094 -0.072 0.000 1.317 85 V CA 0.578 62.844 62.300 -0.057 0.000 1.097 85 V CB -0.617 31.129 31.823 -0.128 0.000 0.863 85 V HN 1.119 nan 8.190 nan 0.000 0.438 86 G N -0.652 108.130 108.800 -0.030 0.000 2.659 86 G HA2 0.807 4.766 3.960 -0.001 0.000 0.296 86 G HA3 0.807 4.766 3.960 -0.001 0.000 0.296 86 G C -1.367 173.537 174.900 0.007 0.000 1.369 86 G CA -0.285 44.798 45.100 -0.028 0.000 0.937 86 G HN 0.926 nan 8.290 nan 0.000 0.485 87 A N 0.899 123.721 122.820 0.002 0.000 2.459 87 A HA 0.716 5.035 4.320 -0.001 0.000 0.296 87 A C -1.103 176.473 177.584 -0.014 0.000 1.039 87 A CA -0.490 51.566 52.037 0.032 0.000 0.698 87 A CB 1.229 20.297 19.000 0.112 0.000 1.261 87 A HN 0.688 nan 8.150 nan 0.000 0.405 88 L N 2.978 124.174 121.223 -0.045 0.000 2.265 88 L HA 0.429 4.768 4.340 -0.001 0.000 0.289 88 L C -0.483 176.363 176.870 -0.040 0.000 1.033 88 L CA -0.393 54.386 54.840 -0.101 0.000 0.814 88 L CB 1.400 43.321 42.059 -0.229 0.000 1.203 88 L HN 0.710 nan 8.230 nan 0.000 0.423 89 L N 5.527 126.756 121.223 0.009 0.000 2.259 89 L HA 0.450 4.789 4.340 -0.001 0.000 0.288 89 L C -0.647 176.254 176.870 0.050 0.000 1.051 89 L CA -0.478 54.383 54.840 0.036 0.000 0.824 89 L CB 1.114 43.257 42.059 0.140 0.000 1.206 89 L HN 0.310 nan 8.230 nan 0.000 0.429 90 V N 5.293 125.182 119.914 -0.041 0.000 2.472 90 V HA 0.443 4.562 4.120 -0.001 0.000 0.290 90 V C -0.479 175.655 176.094 0.067 0.000 1.037 90 V CA -0.519 61.764 62.300 -0.028 0.000 0.908 90 V CB 1.276 33.044 31.823 -0.092 0.000 0.985 90 V HN 0.692 nan 8.190 nan 0.000 0.454 91 Y N 0.603 120.926 120.300 0.038 0.000 2.634 91 Y HA 0.794 5.343 4.550 -0.001 0.000 0.340 91 Y C -0.841 175.100 175.900 0.068 0.000 1.058 91 Y CA -1.691 56.454 58.100 0.075 0.000 1.081 91 Y CB 1.471 40.026 38.460 0.157 0.000 1.295 91 Y HN 0.502 nan 8.280 nan 0.000 0.487 92 D N 1.382 121.901 120.400 0.198 0.000 2.329 92 D HA 0.287 4.927 4.640 -0.001 0.000 0.232 92 D C 0.757 177.171 176.300 0.190 0.000 1.088 92 D CA -0.340 53.715 54.000 0.092 0.000 0.835 92 D CB 1.046 41.915 40.800 0.115 0.000 1.078 92 D HN 0.760 nan 8.370 nan 0.000 0.495 93 I N 2.692 123.298 120.570 0.059 0.000 2.335 93 I HA -0.259 3.910 4.170 -0.001 0.000 0.251 93 I C 2.023 178.224 176.117 0.140 0.000 1.129 93 I CA 1.133 62.520 61.300 0.146 0.000 1.402 93 I CB -0.013 38.017 38.000 0.049 0.000 1.069 93 I HN 0.433 nan 8.210 nan 0.000 0.424 94 A N -0.446 122.439 122.820 0.110 0.000 2.251 94 A HA 0.064 4.383 4.320 -0.001 0.000 0.209 94 A C 0.700 178.359 177.584 0.125 0.000 1.187 94 A CA 0.475 52.575 52.037 0.105 0.000 0.823 94 A CB 0.050 19.100 19.000 0.083 0.000 0.846 94 A HN 0.045 nan 8.150 nan 0.000 0.486 95 K N 0.035 120.528 120.400 0.155 0.000 2.626 95 K HA 0.185 4.504 4.320 -0.001 0.000 0.223 95 K C 0.038 176.760 176.600 0.203 0.000 0.992 95 K CA -0.520 55.866 56.287 0.165 0.000 1.024 95 K CB 0.337 32.923 32.500 0.145 0.000 1.225 95 K HN 0.378 nan 8.250 nan 0.000 0.498 96 H N 1.937 121.078 119.070 0.118 0.000 2.390 96 H HA -0.153 4.402 4.556 -0.002 0.000 0.298 96 H C 1.437 176.846 175.328 0.135 0.000 1.106 96 H CA 1.640 57.762 56.048 0.123 0.000 1.297 96 H CB 0.592 30.400 29.762 0.077 0.000 1.375 96 H HN 0.370 nan 8.280 nan 0.000 0.509 97 L N 1.303 122.661 121.223 0.225 0.000 2.079 97 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 97 L C 2.731 179.669 176.870 0.113 0.000 1.081 97 L CA 2.470 57.404 54.840 0.156 0.000 0.752 97 L CB -1.129 41.008 42.059 0.130 0.000 0.896 97 L HN 0.445 nan 8.230 nan 0.000 0.433 98 T N -3.800 110.844 114.554 0.150 0.000 2.915 98 T HA -0.256 4.093 4.350 -0.001 0.000 0.269 98 T C 1.865 176.658 174.700 0.155 0.000 1.071 98 T CA 1.433 63.646 62.100 0.189 0.000 1.132 98 T CB -0.879 68.129 68.868 0.233 0.000 0.878 98 T HN 0.489 nan 8.240 nan 0.000 0.479 99 Y N 1.839 122.070 120.300 -0.115 0.000 2.365 99 Y HA 0.224 4.773 4.550 -0.002 0.000 0.293 99 Y C 2.218 177.893 175.900 -0.374 0.000 1.119 99 Y CA 0.810 58.652 58.100 -0.430 0.000 1.203 99 Y CB -0.158 37.852 38.460 -0.751 0.000 1.026 99 Y HN 0.271 nan 8.280 nan 0.000 0.549 100 E N -0.133 119.877 120.200 -0.317 0.000 2.204 100 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 100 E C 1.254 177.701 176.600 -0.254 0.000 0.990 100 E CA 1.014 57.239 56.400 -0.290 0.000 0.821 100 E CB -0.088 29.587 29.700 -0.041 0.000 0.750 100 E HN 0.473 nan 8.360 nan 0.000 0.477 101 N N 0.182 118.803 118.700 -0.131 0.000 2.398 101 N HA -0.029 4.710 4.740 -0.001 0.000 0.188 101 N C 1.521 177.034 175.510 0.005 0.000 1.122 101 N CA 0.176 53.190 53.050 -0.061 0.000 0.866 101 N CB 0.434 38.951 38.487 0.050 0.000 0.970 101 N HN -0.001 nan 8.380 nan 0.000 0.462 102 V N 1.396 121.251 119.914 -0.099 0.000 2.324 102 V HA -0.205 3.915 4.120 -0.001 0.000 0.250 102 V C 2.341 178.452 176.094 0.027 0.000 1.060 102 V CA 1.527 63.822 62.300 -0.007 0.000 1.042 102 V CB -0.235 31.372 31.823 -0.359 0.000 0.650 102 V HN 0.247 nan 8.190 nan 0.000 0.450 103 E N 0.097 120.212 120.200 -0.141 0.000 2.118 103 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 103 E C 2.434 179.041 176.600 0.012 0.000 0.992 103 E CA 1.195 57.604 56.400 0.016 0.000 0.804 103 E CB -0.186 29.490 29.700 -0.040 0.000 0.741 103 E HN 0.607 nan 8.360 nan 0.000 0.458 104 R N -0.892 119.557 120.500 -0.086 0.000 2.075 104 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 104 R C 2.316 178.498 176.300 -0.196 0.000 1.126 104 R CA 1.518 57.505 56.100 -0.189 0.000 0.963 104 R CB -0.403 29.691 30.300 -0.344 0.000 0.858 104 R HN 0.245 nan 8.270 nan 0.000 0.435 105 W N 0.619 121.928 121.300 0.015 0.000 2.388 105 W HA -0.091 4.568 4.660 -0.002 0.000 0.294 105 W C 2.001 178.549 176.519 0.047 0.000 1.212 105 W CA -0.051 57.320 57.345 0.043 0.000 1.271 105 W CB -0.333 29.169 29.460 0.070 0.000 1.126 105 W HN 0.064 nan 8.180 nan 0.000 0.535 106 L N 1.442 122.825 121.223 0.267 0.000 2.083 106 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 106 L C 2.355 179.277 176.870 0.086 0.000 1.083 106 L CA 1.925 56.872 54.840 0.178 0.000 0.752 106 L CB -0.873 41.303 42.059 0.195 0.000 0.899 106 L HN -0.065 nan 8.230 nan 0.000 0.433 107 K N -0.606 119.827 120.400 0.054 0.000 2.097 107 K HA -0.243 4.076 4.320 -0.001 0.000 0.206 107 K C 2.132 178.729 176.600 -0.005 0.000 1.049 107 K CA 1.644 57.936 56.287 0.009 0.000 0.933 107 K CB -0.138 32.355 32.500 -0.010 0.000 0.717 107 K HN 0.498 nan 8.250 nan 0.000 0.442 108 E N 0.589 120.786 120.200 -0.006 0.000 2.110 108 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 108 E C 2.077 178.638 176.600 -0.065 0.000 0.988 108 E CA 0.857 57.252 56.400 -0.009 0.000 0.804 108 E CB 0.011 29.717 29.700 0.009 0.000 0.745 108 E HN 0.308 nan 8.360 nan 0.000 0.458 109 L N 0.500 121.665 121.223 -0.096 0.000 1.994 109 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 109 L C 2.731 179.480 176.870 -0.200 0.000 1.071 109 L CA 1.106 55.783 54.840 -0.271 0.000 0.745 109 L CB -0.348 41.668 42.059 -0.072 0.000 0.892 109 L HN 0.099 nan 8.230 nan 0.000 0.431 110 R N 0.045 120.490 120.500 -0.092 0.000 2.105 110 R HA -0.147 4.192 4.340 -0.001 0.000 0.239 110 R C 1.598 177.840 176.300 -0.097 0.000 1.135 110 R CA 1.323 57.376 56.100 -0.079 0.000 0.967 110 R CB -0.971 29.300 30.300 -0.048 0.000 0.861 110 R HN 0.467 nan 8.270 nan 0.000 0.442 111 D N -0.722 119.629 120.400 -0.082 0.000 2.289 111 D HA -0.035 4.604 4.640 -0.001 0.000 0.207 111 D C 1.076 177.163 176.300 -0.354 0.000 0.966 111 D CA 1.000 54.903 54.000 -0.163 0.000 0.868 111 D CB 0.102 40.830 40.800 -0.120 0.000 0.943 111 D HN 0.435 nan 8.370 nan 0.000 0.514 112 H N -0.733 118.209 119.070 -0.213 0.000 3.266 112 H HA 0.449 5.004 4.556 -0.001 0.000 0.246 112 H C 0.490 175.695 175.328 -0.205 0.000 0.998 112 H CA 0.152 56.095 56.048 -0.174 0.000 1.152 112 H CB 0.461 30.162 29.762 -0.100 0.000 1.466 112 H HN -0.009 nan 8.280 nan 0.000 0.481 113 A N 0.714 123.380 122.820 -0.257 0.000 2.271 113 A HA 0.190 4.509 4.320 -0.001 0.000 0.288 113 A C 0.007 177.539 177.584 -0.086 0.000 1.094 113 A CA -0.495 51.436 52.037 -0.176 0.000 0.828 113 A CB 0.273 19.105 19.000 -0.280 0.000 1.091 113 A HN 0.314 nan 8.150 nan 0.000 0.493 114 D N 0.459 120.834 120.400 -0.040 0.000 2.414 114 D HA 0.034 4.673 4.640 -0.001 0.000 0.242 114 D C 1.501 177.774 176.300 -0.046 0.000 1.129 114 D CA 0.776 54.755 54.000 -0.035 0.000 0.885 114 D CB 0.963 41.750 40.800 -0.021 0.000 1.198 114 D HN 0.515 nan 8.370 nan 0.000 0.437 115 S N 3.091 118.764 115.700 -0.045 0.000 2.442 115 S HA -0.152 4.317 4.470 -0.001 0.000 0.236 115 S C 1.162 175.738 174.600 -0.041 0.000 1.007 115 S CA 0.581 58.754 58.200 -0.045 0.000 0.965 115 S CB -0.025 63.150 63.200 -0.041 0.000 0.773 115 S HN 0.513 nan 8.310 nan 0.000 0.504 116 N N 1.036 119.713 118.700 -0.038 0.000 2.398 116 N HA 0.240 4.979 4.740 -0.001 0.000 0.188 116 N C 0.434 175.916 175.510 -0.046 0.000 1.122 116 N CA 0.015 53.041 53.050 -0.041 0.000 0.866 116 N CB -0.048 38.416 38.487 -0.037 0.000 0.970 116 N HN 0.519 nan 8.380 nan 0.000 0.462 117 I N 1.831 122.376 120.570 -0.041 0.000 2.775 117 I HA -0.102 4.067 4.170 -0.001 0.000 0.290 117 I C -0.206 175.886 176.117 -0.040 0.000 1.203 117 I CA 0.022 61.299 61.300 -0.038 0.000 1.433 117 I CB 0.723 38.712 38.000 -0.019 0.000 1.354 117 I HN -0.293 nan 8.210 nan 0.000 0.579 118 V N 8.780 128.664 119.914 -0.050 0.000 2.432 118 V HA 0.321 4.440 4.120 -0.001 0.000 0.275 118 V C 0.463 176.539 176.094 -0.030 0.000 1.043 118 V CA -0.089 62.181 62.300 -0.049 0.000 0.925 118 V CB 1.019 32.799 31.823 -0.073 0.000 0.985 118 V HN 0.518 nan 8.190 nan 0.000 0.466 122 V N 3.725 123.706 119.914 0.111 0.000 2.407 122 V HA 0.792 4.911 4.120 -0.001 0.000 0.291 122 V C 0.620 176.494 176.094 -0.367 0.000 1.018 122 V CA -0.026 62.190 62.300 -0.140 0.000 0.842 122 V CB 1.670 33.378 31.823 -0.193 0.000 0.996 122 V HN 0.935 nan 8.190 nan 0.000 0.426 123 G N 3.008 111.478 108.800 -0.551 0.000 2.356 123 G HA2 0.423 4.382 3.960 -0.001 0.000 0.312 123 G HA3 0.423 4.382 3.960 -0.001 0.000 0.312 123 G C -0.405 174.175 174.900 -0.533 0.000 1.096 123 G CA -0.288 44.166 45.100 -1.076 0.000 0.950 123 G HN 0.611 nan 8.290 nan 0.000 0.428 124 N N 1.118 119.551 118.700 -0.444 0.000 2.476 124 N HA 0.346 5.085 4.740 -0.001 0.000 0.276 124 N C 0.497 175.928 175.510 -0.132 0.000 1.204 124 N CA -0.578 52.343 53.050 -0.214 0.000 0.974 124 N CB 0.602 39.008 38.487 -0.135 0.000 1.204 124 N HN 0.506 nan 8.380 nan 0.000 0.543 125 K N -0.980 119.376 120.400 -0.074 0.000 3.218 125 K HA -0.149 4.170 4.320 -0.001 0.000 0.276 125 K C 0.374 176.953 176.600 -0.035 0.000 1.173 125 K CA 0.739 57.005 56.287 -0.036 0.000 0.812 125 K CB -2.376 30.126 32.500 0.003 0.000 1.275 125 K HN 0.648 nan 8.250 nan 0.000 0.504 126 S N 0.213 115.879 115.700 -0.057 0.000 2.507 126 S HA -0.162 4.308 4.470 -0.001 0.000 0.235 126 S C 1.456 176.041 174.600 -0.024 0.000 0.988 126 S CA 1.256 59.431 58.200 -0.040 0.000 0.944 126 S CB -0.156 63.009 63.200 -0.058 0.000 0.762 126 S HN 0.514 nan 8.310 nan 0.000 0.526 127 D N 1.655 122.035 120.400 -0.033 0.000 2.312 127 D HA -0.091 4.548 4.640 -0.001 0.000 0.211 127 D C 0.849 177.162 176.300 0.023 0.000 0.964 127 D CA 0.407 54.394 54.000 -0.022 0.000 0.877 127 D CB -0.346 40.416 40.800 -0.064 0.000 0.924 127 D HN 0.450 nan 8.370 nan 0.000 0.515 128 L N 1.495 122.738 121.223 0.033 0.000 2.480 128 L HA 0.259 4.598 4.340 -0.001 0.000 0.243 128 L C 1.748 178.678 176.870 0.100 0.000 1.315 128 L CA -0.428 54.457 54.840 0.075 0.000 1.231 128 L CB 0.023 42.118 42.059 0.060 0.000 1.444 128 L HN -0.189 nan 8.230 nan 0.000 0.409 129 R N -0.629 119.943 120.500 0.121 0.000 2.091 129 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 129 R C 1.364 177.660 176.300 -0.007 0.000 1.136 129 R CA 1.468 57.585 56.100 0.029 0.000 0.959 129 R CB -0.304 29.962 30.300 -0.058 0.000 0.856 129 R HN 0.568 nan 8.270 nan 0.000 0.437 130 H N -0.427 118.650 119.070 0.010 0.000 2.563 130 H HA 0.083 4.638 4.556 -0.001 0.000 0.272 130 H C 0.964 176.304 175.328 0.019 0.000 1.005 130 H CA 0.687 56.743 56.048 0.013 0.000 1.171 130 H CB 0.120 29.888 29.762 0.011 0.000 1.351 130 H HN 0.124 nan 8.280 nan 0.000 0.602 131 L N -0.212 121.089 121.223 0.131 0.000 3.184 131 L HA 0.233 4.572 4.340 -0.001 0.000 0.283 131 L C 0.164 177.079 176.870 0.075 0.000 1.218 131 L CA -0.256 54.639 54.840 0.093 0.000 1.028 131 L CB 0.533 42.645 42.059 0.088 0.000 1.400 131 L HN 0.001 nan 8.230 nan 0.000 0.591 132 R N 0.821 121.358 120.500 0.060 0.000 2.537 132 R HA 0.135 4.475 4.340 -0.001 0.000 0.281 132 R C 0.823 177.164 176.300 0.067 0.000 0.988 132 R CA 0.605 56.740 56.100 0.058 0.000 1.077 132 R CB 0.699 31.021 30.300 0.038 0.000 0.932 132 R HN 0.216 nan 8.270 nan 0.000 0.409 133 A N 3.049 125.924 122.820 0.092 0.000 2.427 133 A HA 0.172 4.492 4.320 -0.001 0.000 0.225 133 A C 0.012 177.686 177.584 0.150 0.000 1.257 133 A CA -0.133 51.977 52.037 0.121 0.000 0.985 133 A CB 0.958 20.053 19.000 0.158 0.000 1.136 133 A HN 0.373 nan 8.150 nan 0.000 0.538 134 V N 2.436 122.393 119.914 0.072 0.000 2.326 134 V HA 0.323 4.442 4.120 -0.001 0.000 0.281 134 V C -2.748 173.303 176.094 -0.070 0.000 1.015 134 V CA -1.810 60.442 62.300 -0.080 0.000 0.823 134 V CB 1.079 32.769 31.823 -0.221 0.000 1.009 134 V HN 0.178 nan 8.190 nan 0.000 0.436 135 P HA 0.119 nan 4.420 nan 0.000 0.264 135 P C 1.153 178.414 177.300 -0.064 0.000 1.193 135 P CA 0.291 63.361 63.100 -0.049 0.000 0.763 135 P CB 0.673 32.347 31.700 -0.044 0.000 0.810 136 T N 0.801 115.366 114.554 0.018 0.000 2.684 136 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 136 T C 1.137 175.811 174.700 -0.043 0.000 1.036 136 T CA 1.542 63.692 62.100 0.083 0.000 1.148 136 T CB -0.548 68.414 68.868 0.157 0.000 0.863 136 T HN 0.478 nan 8.240 nan 0.000 0.436 137 D N 0.758 121.136 120.400 -0.036 0.000 2.144 137 D HA -0.096 4.543 4.640 -0.001 0.000 0.199 137 D C 2.102 178.340 176.300 -0.102 0.000 0.984 137 D CA 0.898 54.863 54.000 -0.059 0.000 0.834 137 D CB -0.255 40.531 40.800 -0.024 0.000 0.955 137 D HN 0.540 nan 8.370 nan 0.000 0.465 138 E N 0.585 120.720 120.200 -0.109 0.000 2.047 138 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 138 E C 2.060 178.586 176.600 -0.123 0.000 0.987 138 E CA 0.944 57.288 56.400 -0.094 0.000 0.799 138 E CB 0.056 29.689 29.700 -0.110 0.000 0.752 138 E HN 0.147 nan 8.360 nan 0.000 0.449 139 A N 1.517 124.158 122.820 -0.299 0.000 1.902 139 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 139 A C 2.202 179.458 177.584 -0.546 0.000 1.181 139 A CA 1.602 53.438 52.037 -0.334 0.000 0.623 139 A CB -0.589 18.200 19.000 -0.352 0.000 0.818 139 A HN 0.210 nan 8.150 nan 0.000 0.443 140 R N -0.407 119.578 120.500 -0.859 0.000 2.120 140 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 140 R C 2.223 178.374 176.300 -0.248 0.000 1.123 140 R CA 1.343 57.002 56.100 -0.735 0.000 0.975 140 R CB -0.352 29.708 30.300 -0.401 0.000 0.866 140 R HN 0.462 nan 8.270 nan 0.000 0.446 141 A N 0.351 123.088 122.820 -0.138 0.000 1.898 141 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 141 A C 1.923 179.512 177.584 0.008 0.000 1.181 141 A CA 1.081 53.095 52.037 -0.039 0.000 0.620 141 A CB -0.721 18.276 19.000 -0.005 0.000 0.819 141 A HN 0.501 nan 8.150 nan 0.000 0.442 142 F N 1.061 120.966 119.950 -0.076 0.000 2.134 142 F HA -0.062 4.464 4.527 -0.001 0.000 0.299 142 F C 2.462 178.241 175.800 -0.035 0.000 1.097 142 F CA 1.025 59.004 58.000 -0.035 0.000 1.264 142 F CB -0.397 38.608 39.000 0.008 0.000 1.001 142 F HN 0.256 nan 8.300 nan 0.000 0.479 143 A N 0.324 123.142 122.820 -0.004 0.000 1.845 143 A HA -0.217 4.102 4.320 -0.001 0.000 0.215 143 A C 2.114 179.636 177.584 -0.104 0.000 1.195 143 A CA 1.888 53.904 52.037 -0.035 0.000 0.616 143 A CB -1.057 17.993 19.000 0.084 0.000 0.832 143 A HN 0.524 nan 8.150 nan 0.000 0.443 144 E N -0.530 119.626 120.200 -0.074 0.000 2.160 144 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 144 E C 2.057 178.597 176.600 -0.101 0.000 0.991 144 E CA 1.471 57.833 56.400 -0.063 0.000 0.810 144 E CB -0.135 29.541 29.700 -0.040 0.000 0.742 144 E HN 0.695 nan 8.360 nan 0.000 0.466 145 K N 0.868 121.177 120.400 -0.151 0.000 2.155 145 K HA -0.079 4.240 4.320 -0.001 0.000 0.203 145 K C 0.894 177.357 176.600 -0.229 0.000 1.052 145 K CA 1.187 57.372 56.287 -0.171 0.000 0.948 145 K CB 0.166 32.563 32.500 -0.170 0.000 0.728 145 K HN -0.018 nan 8.250 nan 0.000 0.448 146 N N -0.211 118.281 118.700 -0.347 0.000 2.268 146 N HA 0.132 4.871 4.740 -0.001 0.000 0.204 146 N C -0.291 175.108 175.510 -0.185 0.000 1.124 146 N CA 0.636 53.490 53.050 -0.328 0.000 0.838 146 N CB 1.359 39.508 38.487 -0.563 0.000 0.994 146 N HN 0.352 nan 8.380 nan 0.000 0.489 147 G N 0.803 109.523 108.800 -0.134 0.000 2.314 147 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.292 147 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.292 147 G C -0.510 174.359 174.900 -0.052 0.000 1.059 147 G CA 0.109 45.162 45.100 -0.078 0.000 0.982 147 G HN 0.254 nan 8.290 nan 0.000 0.505 148 L N 0.037 121.237 121.223 -0.038 0.000 2.354 148 L HA 0.724 5.063 4.340 -0.001 0.000 0.269 148 L C 0.943 177.849 176.870 0.061 0.000 1.005 148 L CA -0.801 54.048 54.840 0.016 0.000 0.819 148 L CB 2.072 44.158 42.059 0.046 0.000 1.311 148 L HN 0.332 nan 8.230 nan 0.000 0.423 149 S N 0.610 116.352 115.700 0.069 0.000 2.624 149 S HA 0.655 5.124 4.470 -0.001 0.000 0.263 149 S C -0.776 173.945 174.600 0.203 0.000 1.287 149 S CA -0.429 57.827 58.200 0.094 0.000 0.990 149 S CB 1.470 64.690 63.200 0.033 0.000 0.950 149 S HN 0.445 nan 8.310 nan 0.000 0.561 150 F N 0.197 120.159 119.950 0.020 0.000 2.608 150 F HA 0.798 5.324 4.527 -0.001 0.000 0.309 150 F C -1.162 174.649 175.800 0.018 0.000 1.103 150 F CA -1.144 56.883 58.000 0.045 0.000 0.954 150 F CB 1.340 40.389 39.000 0.081 0.000 1.267 150 F HN 0.797 nan 8.300 nan 0.000 0.444 151 I N 3.731 123.702 120.570 -0.999 0.000 2.908 151 I HA 0.329 4.498 4.170 -0.001 0.000 0.300 151 I C -1.756 173.827 176.117 -0.889 0.000 1.385 151 I CA -0.376 60.429 61.300 -0.825 0.000 1.004 151 I CB 2.326 40.103 38.000 -0.372 0.000 1.309 151 I HN 0.661 nan 8.210 nan 0.000 0.449 152 E N 4.123 123.966 120.200 -0.595 0.000 2.166 152 E HA 0.486 4.835 4.350 -0.001 0.000 0.275 152 E C -1.029 175.427 176.600 -0.239 0.000 0.941 152 E CA -0.550 55.625 56.400 -0.376 0.000 0.784 152 E CB 2.067 31.637 29.700 -0.216 0.000 1.115 152 E HN 0.635 nan 8.360 nan 0.000 0.399 153 T N -0.962 113.467 114.554 -0.208 0.000 2.888 153 T HA 0.587 4.936 4.350 -0.001 0.000 0.288 153 T C -0.359 174.276 174.700 -0.108 0.000 1.063 153 T CA -0.933 61.084 62.100 -0.138 0.000 1.010 153 T CB 1.816 70.612 68.868 -0.120 0.000 1.214 153 T HN 0.213 nan 8.240 nan 0.000 0.533 154 S N -0.704 114.947 115.700 -0.082 0.000 2.737 154 S HA 0.574 5.043 4.470 -0.001 0.000 0.269 154 S C 0.909 175.451 174.600 -0.096 0.000 1.150 154 S CA -0.156 57.988 58.200 -0.093 0.000 1.077 154 S CB 0.467 63.602 63.200 -0.108 0.000 1.075 154 S HN 1.119 nan 8.310 nan 0.000 0.476 155 A N 4.623 127.408 122.820 -0.059 0.000 2.015 155 A HA 0.083 4.402 4.320 -0.001 0.000 0.219 155 A C 1.839 179.241 177.584 -0.303 0.000 1.163 155 A CA 1.119 53.158 52.037 0.002 0.000 0.646 155 A CB -0.496 18.630 19.000 0.211 0.000 0.806 155 A HN 0.854 nan 8.150 nan 0.000 0.448 156 L N 0.173 120.997 121.223 -0.665 0.000 2.005 156 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 156 L C 1.760 178.249 176.870 -0.634 0.000 1.072 156 L CA 2.381 56.435 54.840 -1.310 0.000 0.744 156 L CB -0.237 41.269 42.059 -0.922 0.000 0.895 156 L HN 0.591 nan 8.230 nan 0.000 0.433 157 D N -2.746 117.455 120.400 -0.331 0.000 2.369 157 D HA 0.007 4.647 4.640 -0.001 0.000 0.211 157 D C 1.204 177.433 176.300 -0.118 0.000 1.077 157 D CA 0.660 54.547 54.000 -0.187 0.000 0.842 157 D CB 0.738 41.462 40.800 -0.127 0.000 0.947 157 D HN 0.236 nan 8.370 nan 0.000 0.509 158 S N -1.621 114.010 115.700 -0.115 0.000 2.691 158 S HA -0.222 4.247 4.470 -0.001 0.000 0.262 158 S C 0.218 174.804 174.600 -0.024 0.000 1.284 158 S CA 1.010 59.185 58.200 -0.043 0.000 1.372 158 S CB -2.361 60.827 63.200 -0.020 0.000 1.693 158 S HN 0.525 nan 8.310 nan 0.000 0.647 159 T N 3.345 117.871 114.554 -0.046 0.000 2.822 159 T HA 0.166 4.515 4.350 -0.001 0.000 0.288 159 T C 0.887 175.566 174.700 -0.035 0.000 0.991 159 T CA 0.878 62.955 62.100 -0.038 0.000 1.176 159 T CB 0.036 68.874 68.868 -0.050 0.000 0.951 159 T HN 0.598 nan 8.240 nan 0.000 0.526 160 N N 1.128 119.815 118.700 -0.022 0.000 2.815 160 N HA -0.184 4.555 4.740 -0.001 0.000 0.247 160 N C 1.143 176.652 175.510 -0.001 0.000 1.030 160 N CA 0.875 53.909 53.050 -0.028 0.000 0.881 160 N CB -1.531 36.910 38.487 -0.077 0.000 1.134 160 N HN 0.457 nan 8.380 nan 0.000 0.582 161 V N 0.478 120.422 119.914 0.050 0.000 2.270 161 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 161 V C 2.365 178.607 176.094 0.247 0.000 1.043 161 V CA 2.403 64.789 62.300 0.144 0.000 1.014 161 V CB -0.322 31.608 31.823 0.180 0.000 0.645 161 V HN 0.344 nan 8.190 nan 0.000 0.447 162 E N 0.860 121.194 120.200 0.222 0.000 2.058 162 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 162 E C 2.117 178.830 176.600 0.190 0.000 0.997 162 E CA 1.778 58.347 56.400 0.281 0.000 0.801 162 E CB -0.541 29.273 29.700 0.189 0.000 0.746 162 E HN 0.498 nan 8.360 nan 0.000 0.450 163 A N 0.758 123.635 122.820 0.094 0.000 1.940 163 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 163 A C 2.436 180.012 177.584 -0.012 0.000 1.176 163 A CA 2.219 54.278 52.037 0.036 0.000 0.631 163 A CB -1.078 17.923 19.000 0.002 0.000 0.814 163 A HN 0.410 nan 8.150 nan 0.000 0.446 164 A N -0.942 121.845 122.820 -0.055 0.000 1.858 164 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 164 A C 1.979 179.396 177.584 -0.278 0.000 1.190 164 A CA 1.612 53.529 52.037 -0.200 0.000 0.617 164 A CB -0.823 17.996 19.000 -0.303 0.000 0.827 164 A HN 0.476 nan 8.150 nan 0.000 0.443 165 F N -0.473 119.305 119.950 -0.286 0.000 2.186 165 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 165 F C 2.627 178.297 175.800 -0.217 0.000 1.090 165 F CA 1.675 59.405 58.000 -0.450 0.000 1.307 165 F CB -0.403 37.820 39.000 -1.296 0.000 1.019 165 F HN 0.271 nan 8.300 nan 0.000 0.489 166 Q N 0.413 120.266 119.800 0.088 0.000 2.084 166 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 166 Q C 2.013 178.040 176.000 0.045 0.000 0.978 166 Q CA 2.497 58.362 55.803 0.104 0.000 0.844 166 Q CB -0.788 28.017 28.738 0.112 0.000 0.898 166 Q HN 0.296 nan 8.270 nan 0.000 0.426 167 T N 0.698 115.252 114.554 0.001 0.000 2.737 167 T HA -0.067 4.282 4.350 -0.001 0.000 0.265 167 T C 1.741 176.424 174.700 -0.028 0.000 1.038 167 T CA 1.224 63.314 62.100 -0.015 0.000 1.144 167 T CB -0.311 68.533 68.868 -0.039 0.000 0.866 167 T HN 0.365 nan 8.240 nan 0.000 0.434 168 I N 0.580 121.109 120.570 -0.068 0.000 2.315 168 I HA -0.086 4.083 4.170 -0.001 0.000 0.248 168 I C 1.939 178.034 176.117 -0.037 0.000 1.117 168 I CA 1.146 62.401 61.300 -0.075 0.000 1.404 168 I CB -0.028 37.890 38.000 -0.137 0.000 1.071 168 I HN 0.220 nan 8.210 nan 0.000 0.419 169 L N -0.119 121.114 121.223 0.017 0.000 2.141 169 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 169 L C 2.398 179.324 176.870 0.093 0.000 1.094 169 L CA 1.451 56.344 54.840 0.088 0.000 0.763 169 L CB -0.793 41.378 42.059 0.186 0.000 0.908 169 L HN 0.213 nan 8.230 nan 0.000 0.437 170 T N -1.083 113.515 114.554 0.073 0.000 2.904 170 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 170 T C 1.737 176.484 174.700 0.078 0.000 1.059 170 T CA 0.940 63.099 62.100 0.099 0.000 1.137 170 T CB -0.034 68.873 68.868 0.066 0.000 0.879 170 T HN 0.346 nan 8.240 nan 0.000 0.467 171 E N 0.482 120.691 120.200 0.015 0.000 2.077 171 E HA -0.057 4.293 4.350 -0.001 0.000 0.193 171 E C 2.067 178.633 176.600 -0.058 0.000 0.989 171 E CA 0.884 57.272 56.400 -0.019 0.000 0.800 171 E CB -0.168 29.509 29.700 -0.038 0.000 0.746 171 E HN 0.489 nan 8.360 nan 0.000 0.452 172 I N 0.064 120.568 120.570 -0.109 0.000 2.286 172 I HA -0.187 3.983 4.170 -0.001 0.000 0.245 172 I C 1.591 177.580 176.117 -0.213 0.000 1.104 172 I CA 0.311 61.459 61.300 -0.252 0.000 1.397 172 I CB -0.204 37.489 38.000 -0.513 0.000 1.072 172 I HN 0.089 nan 8.210 nan 0.000 0.417 173 Y N 0.000 120.189 120.300 -0.184 0.000 2.660 173 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 173 Y CA 0.000 58.064 58.100 -0.060 0.000 1.940 173 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758