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 1ofn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQARKLAVDG AIEFTPRVFA DDRGLLILPY QEEAFVEAHG GPLFRVAQTI DATA SEQUENCE HSMSKRGVVR GIHYTVTPPG TAKYVYCARG KAMDIVIDIR VGSPTFGQWD DATA SEQUENCE SVLMDQQDPR AVYLPVGVGH AFVALEDDTV MSYMLSRSYV TQDELALSAL DATA SEQUENCE DPALGLPIDI GVEPIVSDRD RVAITLAEAQ RQGLLPDYTT SQEIERRLTA DATA SEQUENCE VP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 Q N 2.282 122.139 119.800 0.096 0.000 2.274 2 Q HA 0.874 5.224 4.340 0.017 0.000 0.260 2 Q C -0.979 175.066 176.000 0.074 0.000 0.974 2 Q CA -0.750 55.092 55.803 0.066 0.000 0.876 2 Q CB 2.426 31.179 28.738 0.024 0.000 1.297 2 Q HN 0.722 nan 8.270 nan 0.000 0.446 3 A N 2.420 125.236 122.820 -0.006 0.000 2.350 3 A HA 0.741 5.071 4.320 0.017 0.000 0.324 3 A C -1.001 176.473 177.584 -0.185 0.000 1.118 3 A CA -0.587 51.321 52.037 -0.216 0.000 0.783 3 A CB 1.280 20.134 19.000 -0.243 0.000 1.236 3 A HN 0.729 nan 8.150 nan 0.000 0.457 4 R N 1.864 122.219 120.500 -0.242 0.000 2.514 4 R HA 0.339 4.689 4.340 0.017 0.000 0.296 4 R C -1.054 175.155 176.300 -0.150 0.000 1.012 4 R CA -0.539 55.474 56.100 -0.146 0.000 0.897 4 R CB 1.202 31.444 30.300 -0.096 0.000 1.184 4 R HN 0.775 nan 8.270 nan 0.000 0.440 5 K N 4.494 124.834 120.400 -0.100 0.000 2.412 5 K HA 0.151 4.481 4.320 0.017 0.000 0.281 5 K C 0.031 176.607 176.600 -0.039 0.000 1.027 5 K CA 0.026 56.276 56.287 -0.061 0.000 0.989 5 K CB 0.752 33.233 32.500 -0.032 0.000 0.935 5 K HN 0.411 nan 8.250 nan 0.000 0.475 6 L N 1.321 122.535 121.223 -0.015 0.000 2.469 6 L HA 0.182 4.533 4.340 0.017 0.000 0.253 6 L C 1.554 178.423 176.870 -0.001 0.000 1.143 6 L CA -0.229 54.609 54.840 -0.003 0.000 0.804 6 L CB 0.800 42.873 42.059 0.023 0.000 1.214 6 L HN 0.759 nan 8.230 nan 0.000 0.476 7 A N 0.744 123.554 122.820 -0.017 0.000 2.066 7 A HA 0.053 4.383 4.320 0.017 0.000 0.218 7 A C 0.696 178.273 177.584 -0.012 0.000 1.157 7 A CA 0.438 52.453 52.037 -0.037 0.000 0.670 7 A CB -0.278 18.667 19.000 -0.093 0.000 0.804 7 A HN 0.326 nan 8.150 nan 0.000 0.453 8 V N 1.655 121.583 119.914 0.023 0.000 2.432 8 V HA 0.106 4.237 4.120 0.017 0.000 0.271 8 V C -0.122 176.021 176.094 0.081 0.000 1.046 8 V CA -0.667 61.664 62.300 0.052 0.000 0.945 8 V CB 0.810 32.679 31.823 0.077 0.000 0.992 8 V HN 0.519 nan 8.190 nan 0.000 0.471 9 D N 4.372 124.827 120.400 0.092 0.000 2.520 9 D HA 0.326 4.976 4.640 0.017 0.000 0.243 9 D C 1.232 177.646 176.300 0.191 0.000 1.160 9 D CA 1.847 55.926 54.000 0.132 0.000 0.877 9 D CB 0.416 41.307 40.800 0.152 0.000 1.150 9 D HN 0.903 nan 8.370 nan 0.000 0.494 10 G N 2.462 111.374 108.800 0.187 0.000 2.268 10 G HA2 -0.217 3.754 3.960 0.017 0.000 0.240 10 G HA3 -0.217 3.754 3.960 0.017 0.000 0.240 10 G C 0.488 175.569 174.900 0.302 0.000 1.010 10 G CA 0.161 45.419 45.100 0.264 0.000 0.618 10 G HN 0.995 nan 8.290 nan 0.000 0.516 11 A N 0.219 123.160 122.820 0.201 0.000 2.425 11 A HA 0.726 5.057 4.320 0.017 0.000 0.249 11 A C 0.132 177.802 177.584 0.142 0.000 1.084 11 A CA 0.429 52.573 52.037 0.178 0.000 0.781 11 A CB 0.241 19.303 19.000 0.105 0.000 1.019 11 A HN 0.953 nan 8.150 nan 0.000 0.490 12 I N 0.893 121.559 120.570 0.160 0.000 2.619 12 I HA 0.313 4.494 4.170 0.017 0.000 0.292 12 I C -0.143 175.901 176.117 -0.122 0.000 1.100 12 I CA -0.357 60.908 61.300 -0.058 0.000 1.043 12 I CB 2.222 40.104 38.000 -0.196 0.000 1.239 12 I HN 0.792 nan 8.210 nan 0.000 0.420 13 E N 5.558 125.612 120.200 -0.243 0.000 2.134 13 E HA 0.468 4.828 4.350 0.017 0.000 0.278 13 E C -1.758 174.660 176.600 -0.303 0.000 0.959 13 E CA -0.509 55.798 56.400 -0.155 0.000 0.783 13 E CB 1.026 30.683 29.700 -0.072 0.000 1.095 13 E HN 0.348 nan 8.360 nan 0.000 0.399 14 F N 2.002 121.996 119.950 0.073 0.000 2.458 14 F HA 0.303 4.840 4.527 0.017 0.000 0.336 14 F C 0.242 176.071 175.800 0.048 0.000 1.114 14 F CA -0.592 57.460 58.000 0.087 0.000 0.987 14 F CB 2.292 41.402 39.000 0.182 0.000 1.130 14 F HN 0.196 nan 8.300 nan 0.000 0.458 15 T N 5.161 119.830 114.554 0.192 0.000 2.842 15 T HA 0.337 4.697 4.350 0.017 0.000 0.308 15 T C -2.652 172.090 174.700 0.071 0.000 1.041 15 T CA -1.447 60.711 62.100 0.097 0.000 0.964 15 T CB 1.001 69.895 68.868 0.043 0.000 0.972 15 T HN 0.195 nan 8.240 nan 0.000 0.460 16 P HA 0.314 nan 4.420 nan 0.000 0.277 16 P C -0.276 176.960 177.300 -0.107 0.000 1.240 16 P CA -0.835 62.253 63.100 -0.019 0.000 0.798 16 P CB 1.124 32.805 31.700 -0.031 0.000 0.979 17 R N 1.439 121.816 120.500 -0.205 0.000 2.490 17 R HA 0.313 4.664 4.340 0.017 0.000 0.280 17 R C -0.761 175.159 176.300 -0.634 0.000 1.077 17 R CA -0.421 55.429 56.100 -0.417 0.000 1.065 17 R CB 0.269 30.234 30.300 -0.560 0.000 1.003 17 R HN 0.226 nan 8.270 nan 0.000 0.470 18 V N 6.068 125.691 119.914 -0.485 0.000 2.406 18 V HA 0.266 4.396 4.120 0.017 0.000 0.272 18 V C -0.531 175.295 176.094 -0.446 0.000 1.043 18 V CA -0.271 61.812 62.300 -0.362 0.000 0.915 18 V CB 0.510 32.243 31.823 -0.149 0.000 0.988 18 V HN 0.541 nan 8.190 nan 0.000 0.466 19 F N 3.271 123.223 119.950 0.004 0.000 2.404 19 F HA 0.773 5.311 4.527 0.017 0.000 0.339 19 F C 0.512 176.315 175.800 0.006 0.000 1.105 19 F CA -0.505 57.497 58.000 0.003 0.000 1.087 19 F CB 1.540 40.539 39.000 -0.002 0.000 1.143 19 F HN 0.541 nan 8.300 nan 0.000 0.491 20 A N 2.528 125.450 122.820 0.169 0.000 2.414 20 A HA 0.806 5.136 4.320 0.017 0.000 0.306 20 A C -1.299 176.335 177.584 0.083 0.000 1.054 20 A CA -0.490 51.605 52.037 0.098 0.000 0.724 20 A CB 1.584 20.617 19.000 0.056 0.000 1.267 20 A HN 0.728 nan 8.150 nan 0.000 0.418 21 D N -0.414 120.022 120.400 0.061 0.000 2.825 21 D HA 0.261 4.912 4.640 0.017 0.000 0.327 21 D C -0.515 175.805 176.300 0.033 0.000 1.277 21 D CA -0.364 53.662 54.000 0.043 0.000 0.950 21 D CB -0.070 40.752 40.800 0.037 0.000 1.438 21 D HN 0.138 nan 8.370 nan 0.000 0.526 22 D N -0.818 119.597 120.400 0.025 0.000 2.310 22 D HA 0.001 4.651 4.640 0.017 0.000 0.212 22 D C 1.578 177.891 176.300 0.021 0.000 0.965 22 D CA 0.655 54.667 54.000 0.021 0.000 0.879 22 D CB 0.129 40.939 40.800 0.016 0.000 0.921 22 D HN 0.306 nan 8.370 nan 0.000 0.510 23 R N -0.399 120.115 120.500 0.023 0.000 2.161 23 R HA 0.276 4.626 4.340 0.017 0.000 0.213 23 R C 1.326 177.643 176.300 0.028 0.000 1.055 23 R CA 0.665 56.779 56.100 0.023 0.000 0.996 23 R CB 0.599 30.911 30.300 0.021 0.000 0.901 23 R HN 0.137 nan 8.270 nan 0.000 0.456 24 G N -0.298 108.523 108.800 0.035 0.000 2.470 24 G HA2 0.123 4.093 3.960 0.017 0.000 0.145 24 G HA3 0.123 4.093 3.960 0.017 0.000 0.145 24 G C -1.747 173.184 174.900 0.052 0.000 1.223 24 G CA -0.958 44.166 45.100 0.040 0.000 1.058 24 G HN -0.001 nan 8.290 nan 0.000 0.469 25 L N -0.184 121.075 121.223 0.060 0.000 2.415 25 L HA 0.916 5.267 4.340 0.017 0.000 0.256 25 L C -1.109 175.816 176.870 0.093 0.000 1.010 25 L CA -0.877 54.008 54.840 0.075 0.000 0.826 25 L CB 2.567 44.660 42.059 0.056 0.000 1.405 25 L HN 0.709 nan 8.230 nan 0.000 0.410 26 L N 2.724 124.027 121.223 0.132 0.000 2.493 26 L HA 0.689 5.040 4.340 0.017 0.000 0.265 26 L C -1.357 175.623 176.870 0.183 0.000 0.954 26 L CA -0.272 54.662 54.840 0.156 0.000 0.844 26 L CB 2.143 44.308 42.059 0.178 0.000 1.302 26 L HN 0.602 nan 8.230 nan 0.000 0.405 27 I N 1.532 122.166 120.570 0.107 0.000 2.892 27 I HA 0.557 4.737 4.170 0.017 0.000 0.306 27 I C -1.534 174.606 176.117 0.037 0.000 1.078 27 I CA -0.989 60.345 61.300 0.057 0.000 1.032 27 I CB 2.240 40.221 38.000 -0.030 0.000 1.229 27 I HN 0.309 nan 8.210 nan 0.000 0.435 28 L N 4.298 125.536 121.223 0.024 0.000 2.356 28 L HA 0.406 4.756 4.340 0.017 0.000 0.264 28 L C -2.004 174.809 176.870 -0.094 0.000 1.029 28 L CA -1.500 53.323 54.840 -0.028 0.000 0.897 28 L CB 0.253 42.315 42.059 0.004 0.000 1.256 28 L HN 0.491 nan 8.230 nan 0.000 0.444 29 P HA -0.142 nan 4.420 nan 0.000 0.217 29 P C -0.211 177.106 177.300 0.029 0.000 1.150 29 P CA 1.251 64.240 63.100 -0.185 0.000 0.832 29 P CB 0.155 31.484 31.700 -0.618 0.000 0.787 30 Y N 0.409 120.594 120.300 -0.193 0.000 2.341 30 Y HA 0.461 5.021 4.550 0.017 0.000 0.338 30 Y C -0.796 174.901 175.900 -0.338 0.000 0.965 30 Y CA -0.880 56.953 58.100 -0.444 0.000 1.108 30 Y CB 1.146 39.145 38.460 -0.769 0.000 1.180 30 Y HN -0.171 nan 8.280 nan 0.000 0.458 31 Q N 5.308 124.377 119.800 -1.218 0.000 2.290 31 Q HA 0.161 4.512 4.340 0.017 0.000 0.269 31 Q C 0.378 175.792 176.000 -0.977 0.000 1.016 31 Q CA -0.570 54.723 55.803 -0.850 0.000 0.754 31 Q CB 2.334 30.840 28.738 -0.388 0.000 1.247 31 Q HN 0.940 nan 8.270 nan 0.000 0.451 32 E N 2.764 122.512 120.200 -0.753 0.000 2.058 32 E HA -0.301 4.059 4.350 0.017 0.000 0.194 32 E C 1.422 177.927 176.600 -0.158 0.000 0.997 32 E CA 1.776 57.956 56.400 -0.367 0.000 0.801 32 E CB 0.358 29.982 29.700 -0.126 0.000 0.746 32 E HN 0.725 nan 8.360 nan 0.000 0.450 33 E N -0.108 120.007 120.200 -0.143 0.000 2.038 33 E HA -0.240 4.120 4.350 0.017 0.000 0.195 33 E C 1.941 178.525 176.600 -0.026 0.000 1.000 33 E CA 1.320 57.684 56.400 -0.059 0.000 0.803 33 E CB -0.226 29.443 29.700 -0.051 0.000 0.750 33 E HN 0.340 nan 8.360 nan 0.000 0.448 34 A N 0.308 123.097 122.820 -0.051 0.000 1.902 34 A HA -0.163 4.167 4.320 0.017 0.000 0.217 34 A C 2.049 179.710 177.584 0.127 0.000 1.181 34 A CA 1.320 53.383 52.037 0.044 0.000 0.623 34 A CB -0.911 18.125 19.000 0.060 0.000 0.818 34 A HN 0.521 nan 8.150 nan 0.000 0.443 35 F N 0.527 120.370 119.950 -0.178 0.000 2.102 35 F HA -0.151 4.386 4.527 0.016 0.000 0.298 35 F C 2.264 178.113 175.800 0.082 0.000 1.105 35 F CA 1.957 59.910 58.000 -0.079 0.000 1.239 35 F CB -0.164 38.663 39.000 -0.290 0.000 0.991 35 F HN 0.032 nan 8.300 nan 0.000 0.474 36 V N 0.430 120.446 119.914 0.170 0.000 2.407 36 V HA -0.305 3.825 4.120 0.017 0.000 0.248 36 V C 2.354 178.457 176.094 0.016 0.000 1.055 36 V CA 2.223 64.586 62.300 0.106 0.000 1.049 36 V CB -0.718 31.165 31.823 0.100 0.000 0.662 36 V HN 0.453 nan 8.190 nan 0.000 0.455 37 E N 0.275 120.489 120.200 0.024 0.000 2.077 37 E HA -0.223 4.137 4.350 0.017 0.000 0.193 37 E C 2.152 178.747 176.600 -0.008 0.000 0.989 37 E CA 1.496 57.903 56.400 0.011 0.000 0.800 37 E CB -0.163 29.553 29.700 0.027 0.000 0.746 37 E HN 0.579 nan 8.360 nan 0.000 0.452 38 A N -0.349 122.471 122.820 -0.000 0.000 1.935 38 A HA -0.112 4.219 4.320 0.017 0.000 0.214 38 A C 1.906 179.440 177.584 -0.082 0.000 1.178 38 A CA 1.521 53.539 52.037 -0.031 0.000 0.640 38 A CB -0.466 18.539 19.000 0.009 0.000 0.825 38 A HN 0.440 nan 8.150 nan 0.000 0.447 39 H N -2.100 116.774 119.070 -0.328 0.000 2.516 39 H HA 0.307 4.873 4.556 0.017 0.000 0.284 39 H C 1.355 176.584 175.328 -0.167 0.000 0.999 39 H CA 1.452 57.280 56.048 -0.366 0.000 1.303 39 H CB 0.370 29.580 29.762 -0.921 0.000 1.452 39 H HN 0.540 nan 8.280 nan 0.000 0.530 40 G N -1.337 107.336 108.800 -0.213 0.000 2.195 40 G HA2 -0.045 3.926 3.960 0.017 0.000 0.224 40 G HA3 -0.045 3.926 3.960 0.017 0.000 0.224 40 G C 0.557 175.403 174.900 -0.090 0.000 0.990 40 G CA 0.058 45.055 45.100 -0.172 0.000 0.639 40 G HN 0.946 nan 8.290 nan 0.000 0.514 41 G N -0.755 108.051 108.800 0.011 0.000 2.559 41 G HA2 0.785 4.756 3.960 0.017 0.000 0.291 41 G HA3 0.785 4.756 3.960 0.017 0.000 0.291 41 G C -3.304 171.814 174.900 0.364 0.000 1.424 41 G CA -0.072 45.116 45.100 0.145 0.000 0.786 41 G HN 0.301 nan 8.290 nan 0.000 0.485 42 P HA 0.408 nan 4.420 nan 0.000 0.276 42 P C -0.081 177.295 177.300 0.126 0.000 1.261 42 P CA -0.628 62.623 63.100 0.251 0.000 0.800 42 P CB 1.240 32.995 31.700 0.091 0.000 1.066 43 L N 1.501 122.509 121.223 -0.359 0.000 2.499 43 L HA 0.070 4.420 4.340 0.017 0.000 0.281 43 L C 0.425 177.010 176.870 -0.476 0.000 1.234 43 L CA 0.112 54.418 54.840 -0.891 0.000 0.839 43 L CB -0.821 40.293 42.059 -1.575 0.000 1.104 43 L HN 0.241 nan 8.230 nan 0.000 0.500 44 F N 1.654 121.532 119.950 -0.121 0.000 2.626 44 F HA 0.152 4.690 4.527 0.019 0.000 0.354 44 F C 0.771 176.514 175.800 -0.094 0.000 1.168 44 F CA -0.679 57.297 58.000 -0.039 0.000 1.368 44 F CB -0.140 38.872 39.000 0.021 0.000 1.092 44 F HN 0.547 nan 8.300 nan 0.000 0.612 45 R N 1.722 122.327 120.500 0.175 0.000 2.538 45 R HA 0.245 4.596 4.340 0.017 0.000 0.282 45 R C -1.245 175.198 176.300 0.239 0.000 1.009 45 R CA -0.306 55.861 56.100 0.111 0.000 1.063 45 R CB 0.314 30.665 30.300 0.085 0.000 0.945 45 R HN 0.698 nan 8.270 nan 0.000 0.414 46 V N 5.603 125.598 119.914 0.135 0.000 2.408 46 V HA 0.158 4.288 4.120 0.017 0.000 0.267 46 V C 1.007 177.165 176.094 0.106 0.000 1.047 46 V CA 0.424 62.831 62.300 0.179 0.000 0.937 46 V CB 0.856 32.721 31.823 0.070 0.000 0.999 46 V HN 1.025 nan 8.190 nan 0.000 0.472 47 A N 4.295 127.173 122.820 0.097 0.000 2.030 47 A HA 0.209 4.540 4.320 0.017 0.000 0.215 47 A C 0.785 178.397 177.584 0.046 0.000 1.164 47 A CA 0.558 52.625 52.037 0.050 0.000 0.697 47 A CB 0.208 19.220 19.000 0.020 0.000 0.827 47 A HN 0.758 nan 8.150 nan 0.000 0.457 48 Q N -1.089 118.747 119.800 0.061 0.000 2.545 48 Q HA 0.424 4.774 4.340 0.017 0.000 0.273 48 Q C -1.450 174.600 176.000 0.083 0.000 0.975 48 Q CA -0.194 55.644 55.803 0.057 0.000 0.876 48 Q CB 1.446 30.209 28.738 0.043 0.000 1.472 48 Q HN 0.332 nan 8.270 nan 0.000 0.389 49 T N -0.087 114.517 114.554 0.082 0.000 2.924 49 T HA 0.786 5.146 4.350 0.017 0.000 0.291 49 T C -0.436 174.325 174.700 0.102 0.000 1.045 49 T CA -0.720 61.452 62.100 0.119 0.000 1.015 49 T CB 1.116 70.061 68.868 0.128 0.000 1.103 49 T HN 0.413 nan 8.240 nan 0.000 0.496 50 I N 1.637 122.298 120.570 0.151 0.000 2.608 50 I HA 0.390 4.570 4.170 0.017 0.000 0.295 50 I C -0.724 175.540 176.117 0.245 0.000 1.049 50 I CA -0.770 60.609 61.300 0.132 0.000 1.063 50 I CB 1.701 39.692 38.000 -0.015 0.000 1.248 50 I HN 1.009 nan 8.210 nan 0.000 0.424 51 H N 3.372 122.494 119.070 0.086 0.000 2.860 51 H HA 0.464 5.031 4.556 0.017 0.000 0.312 51 H C -0.879 174.489 175.328 0.065 0.000 0.995 51 H CA -0.137 55.954 56.048 0.072 0.000 1.311 51 H CB 1.161 30.946 29.762 0.038 0.000 1.478 51 H HN 0.577 nan 8.280 nan 0.000 0.508 52 S N 5.839 121.568 115.700 0.047 0.000 2.449 52 S HA 0.415 4.895 4.470 0.017 0.000 0.310 52 S C -0.586 174.021 174.600 0.012 0.000 1.096 52 S CA -0.928 57.334 58.200 0.104 0.000 1.095 52 S CB 0.694 64.021 63.200 0.212 0.000 1.007 52 S HN 0.749 nan 8.310 nan 0.000 0.474 53 M N 4.195 123.841 119.600 0.077 0.000 2.364 53 M HA 0.572 5.062 4.480 0.017 0.000 0.334 53 M C -1.312 175.042 176.300 0.091 0.000 1.107 53 M CA -0.181 55.150 55.300 0.052 0.000 0.988 53 M CB 1.713 34.363 32.600 0.084 0.000 1.673 53 M HN 0.698 nan 8.290 nan 0.000 0.441 54 S N 3.234 118.990 115.700 0.095 0.000 2.548 54 S HA 0.515 4.996 4.470 0.017 0.000 0.286 54 S C -1.151 173.488 174.600 0.065 0.000 1.098 54 S CA -0.998 57.263 58.200 0.102 0.000 0.930 54 S CB 2.163 65.475 63.200 0.186 0.000 1.070 54 S HN 0.654 nan 8.310 nan 0.000 0.480 55 K N 1.143 121.567 120.400 0.040 0.000 2.219 55 K HA 0.230 4.560 4.320 0.017 0.000 0.258 55 K C 0.423 177.036 176.600 0.022 0.000 1.008 55 K CA -0.496 55.806 56.287 0.025 0.000 0.928 55 K CB 0.562 33.069 32.500 0.012 0.000 0.983 55 K HN 0.461 nan 8.250 nan 0.000 0.484 56 R N 0.345 120.855 120.500 0.016 0.000 2.538 56 R HA -0.040 4.310 4.340 0.017 0.000 0.282 56 R C 0.683 176.981 176.300 -0.003 0.000 1.009 56 R CA 1.447 57.554 56.100 0.011 0.000 1.063 56 R CB -0.133 30.172 30.300 0.008 0.000 0.945 56 R HN 0.898 nan 8.270 nan 0.000 0.414 57 G N 2.288 111.081 108.800 -0.011 0.000 2.195 57 G HA2 -0.264 3.706 3.960 0.017 0.000 0.246 57 G HA3 -0.264 3.706 3.960 0.017 0.000 0.246 57 G C 0.008 174.873 174.900 -0.057 0.000 0.984 57 G CA 0.027 45.108 45.100 -0.032 0.000 0.633 57 G HN 0.569 nan 8.290 nan 0.000 0.525 58 V N 1.067 120.947 119.914 -0.057 0.000 2.655 58 V HA 0.398 4.529 4.120 0.017 0.000 0.300 58 V C 0.773 176.748 176.094 -0.199 0.000 1.044 58 V CA 0.189 62.426 62.300 -0.106 0.000 1.095 58 V CB 1.632 33.406 31.823 -0.081 0.000 0.952 58 V HN 0.367 nan 8.190 nan 0.000 0.485 59 V N 6.883 126.653 119.914 -0.240 0.000 2.407 59 V HA 0.497 4.627 4.120 0.017 0.000 0.291 59 V C 0.027 175.881 176.094 -0.400 0.000 1.018 59 V CA -0.788 61.309 62.300 -0.338 0.000 0.842 59 V CB 1.588 33.267 31.823 -0.240 0.000 0.996 59 V HN 0.811 nan 8.190 nan 0.000 0.426 60 R N 3.260 123.368 120.500 -0.653 0.000 2.387 60 R HA 0.808 5.158 4.340 0.017 0.000 0.314 60 R C 0.335 176.261 176.300 -0.624 0.000 0.958 60 R CA -0.163 55.619 56.100 -0.529 0.000 0.846 60 R CB 1.953 31.927 30.300 -0.543 0.000 1.147 60 R HN 1.060 nan 8.270 nan 0.000 0.447 61 G N 2.266 110.603 108.800 -0.772 0.000 2.343 61 G HA2 -0.054 3.916 3.960 0.017 0.000 0.465 61 G HA3 -0.054 3.916 3.960 0.017 0.000 0.465 61 G C -0.934 173.690 174.900 -0.459 0.000 1.282 61 G CA -1.131 43.383 45.100 -0.976 0.000 0.996 61 G HN 0.427 nan 8.290 nan 0.000 0.521 62 I N 1.225 121.638 120.570 -0.263 0.000 2.441 62 I HA 0.338 4.518 4.170 0.017 0.000 0.287 62 I C 0.492 176.587 176.117 -0.036 0.000 1.049 62 I CA -0.245 60.939 61.300 -0.194 0.000 1.381 62 I CB 0.736 38.704 38.000 -0.053 0.000 1.409 62 I HN 0.442 nan 8.210 nan 0.000 0.523 63 H N 5.514 124.674 119.070 0.149 0.000 2.492 63 H HA 0.571 5.136 4.556 0.014 0.000 0.345 63 H C -1.193 174.308 175.328 0.289 0.000 1.136 63 H CA -0.722 55.434 56.048 0.179 0.000 1.202 63 H CB 1.799 31.655 29.762 0.156 0.000 1.524 63 H HN 0.567 nan 8.280 nan 0.000 0.506 64 Y N -1.301 119.108 120.300 0.183 0.000 2.638 64 Y HA 0.497 5.052 4.550 0.007 0.000 0.335 64 Y C -1.321 174.594 175.900 0.024 0.000 1.155 64 Y CA -1.193 56.966 58.100 0.099 0.000 1.046 64 Y CB 1.113 39.623 38.460 0.083 0.000 1.303 64 Y HN 0.396 nan 8.280 nan 0.000 0.460 65 T N 2.398 116.991 114.554 0.066 0.000 2.829 65 T HA 0.405 4.765 4.350 0.017 0.000 0.282 65 T C -0.328 174.381 174.700 0.015 0.000 0.990 65 T CA -0.666 61.383 62.100 -0.085 0.000 1.028 65 T CB 1.442 70.272 68.868 -0.065 0.000 0.951 65 T HN 0.630 nan 8.240 nan 0.000 0.460 66 V N 4.139 124.001 119.914 -0.087 0.000 2.644 66 V HA 0.083 4.213 4.120 0.017 0.000 0.305 66 V C 0.685 176.804 176.094 0.042 0.000 1.053 66 V CA 0.609 62.917 62.300 0.013 0.000 1.186 66 V CB 0.141 31.936 31.823 -0.046 0.000 0.895 66 V HN 1.006 nan 8.190 nan 0.000 0.490 67 T N 7.077 121.683 114.554 0.086 0.000 2.847 67 T HA 0.451 4.812 4.350 0.017 0.000 0.291 67 T C -2.401 172.330 174.700 0.051 0.000 0.998 67 T CA -0.886 61.253 62.100 0.065 0.000 0.967 67 T CB 1.693 70.616 68.868 0.092 0.000 0.954 67 T HN 0.535 nan 8.240 nan 0.000 0.441 68 P HA 0.237 nan 4.420 nan 0.000 0.272 68 P C -1.828 175.474 177.300 0.004 0.000 1.230 68 P CA -1.386 61.724 63.100 0.016 0.000 0.788 68 P CB 0.376 32.083 31.700 0.011 0.000 0.949 69 P HA 0.040 nan 4.420 nan 0.000 0.226 69 P C 0.599 177.893 177.300 -0.009 0.000 1.161 69 P CA 0.936 64.029 63.100 -0.012 0.000 0.804 69 P CB -0.065 31.619 31.700 -0.027 0.000 0.829 70 G N -0.512 108.282 108.800 -0.010 0.000 2.846 70 G HA2 -0.082 3.888 3.960 0.017 0.000 0.660 70 G HA3 -0.082 3.888 3.960 0.017 0.000 0.660 70 G C -0.857 174.018 174.900 -0.042 0.000 1.464 70 G CA -0.371 44.727 45.100 -0.002 0.000 0.891 70 G HN 0.311 nan 8.290 nan 0.000 0.552 71 T N 0.393 114.918 114.554 -0.047 0.000 2.971 71 T HA 0.792 5.153 4.350 0.017 0.000 0.304 71 T C 0.304 174.929 174.700 -0.126 0.000 1.038 71 T CA 0.440 62.472 62.100 -0.113 0.000 1.007 71 T CB 1.764 70.571 68.868 -0.101 0.000 1.055 71 T HN 1.970 nan 8.240 nan 0.000 0.451 72 A N 3.201 125.866 122.820 -0.259 0.000 2.306 72 A HA 0.901 5.231 4.320 0.017 0.000 0.330 72 A C -0.421 176.927 177.584 -0.394 0.000 1.146 72 A CA -0.736 51.152 52.037 -0.249 0.000 0.827 72 A CB 0.866 19.821 19.000 -0.075 0.000 1.178 72 A HN 0.775 nan 8.150 nan 0.000 0.490 73 K N -0.203 120.160 120.400 -0.061 0.000 2.482 73 K HA 0.515 4.845 4.320 0.017 0.000 0.257 73 K C -2.079 174.787 176.600 0.444 0.000 0.969 73 K CA -0.512 55.878 56.287 0.172 0.000 0.842 73 K CB 2.455 35.021 32.500 0.109 0.000 1.359 73 K HN 0.644 nan 8.250 nan 0.000 0.441 74 Y N 0.962 121.489 120.300 0.378 0.000 2.354 74 Y HA 0.496 5.057 4.550 0.018 0.000 0.330 74 Y C -1.603 174.385 175.900 0.146 0.000 1.011 74 Y CA -0.802 57.461 58.100 0.273 0.000 1.099 74 Y CB 1.625 40.185 38.460 0.166 0.000 1.179 74 Y HN 0.359 nan 8.280 nan 0.000 0.442 75 V N 8.280 128.084 119.914 -0.183 0.000 2.789 75 V HA 0.712 4.842 4.120 0.017 0.000 0.311 75 V C -1.903 174.097 176.094 -0.157 0.000 1.073 75 V CA -0.587 61.550 62.300 -0.271 0.000 0.921 75 V CB 1.959 33.397 31.823 -0.642 0.000 1.009 75 V HN 0.762 nan 8.190 nan 0.000 0.426 76 Y N 3.677 123.815 120.300 -0.270 0.000 2.625 76 Y HA 0.737 5.298 4.550 0.017 0.000 0.338 76 Y C -0.721 175.052 175.900 -0.210 0.000 1.123 76 Y CA -1.159 56.832 58.100 -0.183 0.000 1.046 76 Y CB 1.293 39.718 38.460 -0.058 0.000 1.299 76 Y HN 0.716 nan 8.280 nan 0.000 0.464 77 C N 3.170 122.255 119.300 -0.358 0.000 2.246 77 C HA 0.765 5.235 4.460 0.017 0.000 0.329 77 C C 1.237 175.963 174.990 -0.439 0.000 1.221 77 C CA 0.328 59.092 59.018 -0.423 0.000 1.697 77 C CB -0.827 26.785 27.740 -0.212 0.000 2.312 77 C HN 0.974 nan 8.230 nan 0.000 0.509 78 A N 5.642 128.090 122.820 -0.619 0.000 2.218 78 A HA 0.321 4.652 4.320 0.017 0.000 0.209 78 A C 0.919 178.431 177.584 -0.121 0.000 1.168 78 A CA 0.363 52.191 52.037 -0.349 0.000 0.804 78 A CB 0.036 18.813 19.000 -0.372 0.000 0.834 78 A HN 0.875 nan 8.150 nan 0.000 0.482 79 R N -2.513 117.904 120.500 -0.138 0.000 2.644 79 R HA 0.464 4.814 4.340 0.017 0.000 0.257 79 R C 0.250 176.511 176.300 -0.065 0.000 1.082 79 R CA 0.216 56.277 56.100 -0.064 0.000 0.927 79 R CB 0.466 30.738 30.300 -0.047 0.000 1.258 79 R HN 1.077 nan 8.270 nan 0.000 0.459 80 G N 2.851 111.633 108.800 -0.029 0.000 2.512 80 G HA2 -0.242 3.728 3.960 0.017 0.000 0.240 80 G HA3 -0.242 3.728 3.960 0.017 0.000 0.240 80 G C -1.169 173.718 174.900 -0.022 0.000 1.246 80 G CA 0.270 45.358 45.100 -0.020 0.000 0.919 80 G HN 0.687 nan 8.290 nan 0.000 0.577 81 K N -0.422 119.969 120.400 -0.015 0.000 2.550 81 K HA 0.663 4.994 4.320 0.017 0.000 0.252 81 K C -0.752 175.851 176.600 0.006 0.000 0.943 81 K CA -0.065 56.218 56.287 -0.007 0.000 0.806 81 K CB 1.432 33.936 32.500 0.006 0.000 1.289 81 K HN 1.867 nan 8.250 nan 0.000 0.435 82 A N 3.314 126.133 122.820 -0.002 0.000 2.475 82 A HA 0.691 5.022 4.320 0.017 0.000 0.301 82 A C -1.463 176.148 177.584 0.045 0.000 1.059 82 A CA -0.781 51.279 52.037 0.038 0.000 0.710 82 A CB 1.647 20.627 19.000 -0.034 0.000 1.288 82 A HN 0.681 nan 8.150 nan 0.000 0.408 83 M N 2.008 121.656 119.600 0.081 0.000 2.069 83 M HA 0.382 4.872 4.480 0.017 0.000 0.349 83 M C -0.859 175.501 176.300 0.100 0.000 1.194 83 M CA -0.407 54.934 55.300 0.068 0.000 1.081 83 M CB 0.101 32.726 32.600 0.042 0.000 1.500 83 M HN 0.676 nan 8.290 nan 0.000 0.438 84 D N 4.433 124.888 120.400 0.092 0.000 2.225 84 D HA 0.563 5.214 4.640 0.017 0.000 0.248 84 D C -1.168 175.211 176.300 0.133 0.000 1.096 84 D CA -0.004 54.075 54.000 0.130 0.000 0.863 84 D CB 0.776 41.642 40.800 0.111 0.000 1.156 84 D HN 0.639 nan 8.370 nan 0.000 0.450 85 I N 3.424 124.068 120.570 0.123 0.000 2.498 85 I HA 0.313 4.494 4.170 0.017 0.000 0.290 85 I C -0.825 175.404 176.117 0.186 0.000 1.032 85 I CA -1.261 60.105 61.300 0.111 0.000 1.073 85 I CB 2.070 40.029 38.000 -0.069 0.000 1.251 85 I HN 0.130 nan 8.210 nan 0.000 0.426 86 V N 7.737 127.781 119.914 0.216 0.000 2.459 86 V HA 0.611 4.741 4.120 0.017 0.000 0.295 86 V C -0.859 175.349 176.094 0.192 0.000 1.029 86 V CA -0.351 62.071 62.300 0.204 0.000 0.874 86 V CB 1.748 33.670 31.823 0.164 0.000 0.985 86 V HN 0.542 nan 8.190 nan 0.000 0.438 87 I N 5.663 126.315 120.570 0.138 0.000 2.447 87 I HA 0.438 4.618 4.170 0.017 0.000 0.287 87 I C -0.458 175.685 176.117 0.042 0.000 1.023 87 I CA -0.299 61.062 61.300 0.101 0.000 1.083 87 I CB 1.757 39.774 38.000 0.028 0.000 1.245 87 I HN 0.480 nan 8.210 nan 0.000 0.434 88 D N 6.704 127.109 120.400 0.008 0.000 2.374 88 D HA 0.239 4.889 4.640 0.017 0.000 0.240 88 D C 0.763 176.991 176.300 -0.119 0.000 1.229 88 D CA -0.025 53.970 54.000 -0.009 0.000 0.895 88 D CB 0.732 41.539 40.800 0.011 0.000 1.046 88 D HN 0.580 nan 8.370 nan 0.000 0.498 89 I N 0.395 120.941 120.570 -0.039 0.000 3.941 89 I HA 0.300 4.481 4.170 0.017 0.000 0.335 89 I C 0.124 176.379 176.117 0.230 0.000 1.402 89 I CA -0.610 60.671 61.300 -0.030 0.000 1.112 89 I CB 0.190 38.082 38.000 -0.179 0.000 1.043 89 I HN -0.134 nan 8.210 nan 0.000 0.395 90 R N 1.852 122.534 120.500 0.303 0.000 2.210 90 R HA 0.431 4.781 4.340 0.017 0.000 0.338 90 R C -0.399 176.066 176.300 0.276 0.000 1.062 90 R CA -0.554 55.721 56.100 0.292 0.000 0.902 90 R CB 1.407 31.911 30.300 0.339 0.000 1.050 90 R HN 0.110 nan 8.270 nan 0.000 0.461 91 V N 3.190 123.144 119.914 0.068 0.000 2.540 91 V HA 0.109 4.239 4.120 0.017 0.000 0.297 91 V C 1.490 177.506 176.094 -0.130 0.000 1.024 91 V CA 1.543 63.682 62.300 -0.269 0.000 1.105 91 V CB 0.791 32.485 31.823 -0.215 0.000 0.938 91 V HN 1.151 nan 8.190 nan 0.000 0.482 92 G N 3.603 112.251 108.800 -0.254 0.000 2.176 92 G HA2 -0.243 3.728 3.960 0.017 0.000 0.232 92 G HA3 -0.243 3.728 3.960 0.017 0.000 0.232 92 G C 0.455 175.192 174.900 -0.272 0.000 0.986 92 G CA 0.214 45.229 45.100 -0.142 0.000 0.643 92 G HN 1.025 nan 8.290 nan 0.000 0.522 93 S N 1.319 116.803 115.700 -0.360 0.000 2.576 93 S HA 0.517 4.998 4.470 0.017 0.000 0.276 93 S C -0.004 174.340 174.600 -0.427 0.000 1.339 93 S CA -0.308 57.383 58.200 -0.848 0.000 1.039 93 S CB 1.277 64.264 63.200 -0.355 0.000 0.902 93 S HN 0.155 nan 8.310 nan 0.000 0.516 94 P HA 0.020 nan 4.420 nan 0.000 0.230 94 P C 0.599 177.847 177.300 -0.087 0.000 1.158 94 P CA 0.867 63.858 63.100 -0.181 0.000 0.769 94 P CB -0.306 31.314 31.700 -0.133 0.000 0.807 95 T N -5.203 109.305 114.554 -0.076 0.000 3.252 95 T HA 0.209 4.569 4.350 0.017 0.000 0.286 95 T C 0.038 174.750 174.700 0.020 0.000 1.013 95 T CA -0.778 61.310 62.100 -0.020 0.000 0.914 95 T CB -1.143 67.716 68.868 -0.016 0.000 1.131 95 T HN -0.179 nan 8.240 nan 0.000 0.529 96 F N 2.835 122.727 119.950 -0.097 0.000 2.623 96 F HA 0.379 4.912 4.527 0.009 0.000 0.383 96 F C 1.516 177.299 175.800 -0.028 0.000 1.077 96 F CA 1.523 59.487 58.000 -0.060 0.000 1.268 96 F CB -0.093 38.864 39.000 -0.071 0.000 1.053 96 F HN 0.487 nan 8.300 nan 0.000 0.571 97 G N 3.605 111.924 108.800 -0.802 0.000 2.199 97 G HA2 -0.273 3.698 3.960 0.017 0.000 0.254 97 G HA3 -0.273 3.698 3.960 0.017 0.000 0.254 97 G C 0.231 175.011 174.900 -0.199 0.000 0.982 97 G CA 0.229 44.985 45.100 -0.573 0.000 0.632 97 G HN 0.729 nan 8.290 nan 0.000 0.529 98 Q N -0.148 119.571 119.800 -0.134 0.000 2.260 98 Q HA 0.583 4.933 4.340 0.017 0.000 0.238 98 Q C 0.362 176.380 176.000 0.030 0.000 0.948 98 Q CA -0.330 55.416 55.803 -0.096 0.000 0.895 98 Q CB 1.034 29.703 28.738 -0.115 0.000 1.218 98 Q HN 0.649 nan 8.270 nan 0.000 0.470 99 W N 0.147 121.408 121.300 -0.065 0.000 2.975 99 W HA 0.703 5.373 4.660 0.017 0.000 0.342 99 W C -1.338 175.167 176.519 -0.022 0.000 1.168 99 W CA -0.728 56.591 57.345 -0.042 0.000 1.141 99 W CB 1.250 30.683 29.460 -0.046 0.000 1.445 99 W HN 0.494 nan 8.180 nan 0.000 0.560 100 D N 0.394 120.996 120.400 0.336 0.000 2.596 100 D HA 0.491 5.142 4.640 0.017 0.000 0.234 100 D C -1.255 175.278 176.300 0.388 0.000 1.181 100 D CA -0.197 53.926 54.000 0.205 0.000 0.856 100 D CB 2.752 43.590 40.800 0.063 0.000 1.498 100 D HN 0.435 nan 8.370 nan 0.000 0.446 101 S N -0.165 115.717 115.700 0.304 0.000 2.568 101 S HA 0.818 5.299 4.470 0.017 0.000 0.293 101 S C -1.164 173.523 174.600 0.145 0.000 1.089 101 S CA -0.645 57.712 58.200 0.261 0.000 0.945 101 S CB 1.733 65.135 63.200 0.337 0.000 1.077 101 S HN 0.185 nan 8.310 nan 0.000 0.485 102 V N 2.602 122.584 119.914 0.113 0.000 2.569 102 V HA 0.442 4.572 4.120 0.017 0.000 0.301 102 V C -0.808 175.322 176.094 0.060 0.000 1.044 102 V CA -0.705 61.639 62.300 0.073 0.000 0.874 102 V CB 1.508 33.366 31.823 0.058 0.000 1.002 102 V HN 0.945 nan 8.190 nan 0.000 0.424 103 L N 6.305 127.558 121.223 0.049 0.000 2.313 103 L HA 0.517 4.867 4.340 0.017 0.000 0.282 103 L C -0.152 176.734 176.870 0.027 0.000 1.092 103 L CA 0.668 55.531 54.840 0.038 0.000 0.831 103 L CB 0.587 42.667 42.059 0.034 0.000 1.159 103 L HN 0.660 nan 8.230 nan 0.000 0.442 104 M N 5.672 125.281 119.600 0.015 0.000 2.044 104 M HA 0.345 4.835 4.480 0.017 0.000 0.333 104 M C -1.053 175.247 176.300 0.000 0.000 1.004 104 M CA -0.641 54.662 55.300 0.005 0.000 0.954 104 M CB 1.090 33.672 32.600 -0.029 0.000 1.468 104 M HN 0.702 nan 8.290 nan 0.000 0.414 105 D N 1.323 121.731 120.400 0.014 0.000 2.714 105 D HA 0.270 4.921 4.640 0.017 0.000 0.278 105 D C 0.114 176.428 176.300 0.023 0.000 1.102 105 D CA -0.527 53.480 54.000 0.012 0.000 1.108 105 D CB 0.892 41.700 40.800 0.013 0.000 1.444 105 D HN 0.254 nan 8.370 nan 0.000 0.568 106 Q N -0.830 118.982 119.800 0.020 0.000 2.408 106 Q HA -0.001 4.349 4.340 0.017 0.000 0.205 106 Q C 1.641 177.655 176.000 0.023 0.000 0.919 106 Q CA 0.730 56.550 55.803 0.029 0.000 0.932 106 Q CB 0.118 28.871 28.738 0.025 0.000 1.058 106 Q HN 0.804 nan 8.270 nan 0.000 0.517 107 Q N -0.014 119.796 119.800 0.016 0.000 2.123 107 Q HA 0.001 4.351 4.340 0.017 0.000 0.196 107 Q C -0.099 175.902 176.000 0.002 0.000 0.958 107 Q CA 0.989 56.797 55.803 0.008 0.000 0.841 107 Q CB 0.370 29.112 28.738 0.006 0.000 0.915 107 Q HN -0.010 nan 8.270 nan 0.000 0.455 108 D N 2.089 122.493 120.400 0.006 0.000 2.513 108 D HA 0.321 4.971 4.640 0.017 0.000 0.295 108 D C -2.582 173.728 176.300 0.016 0.000 1.202 108 D CA -1.389 52.611 54.000 0.002 0.000 0.849 108 D CB 1.542 42.342 40.800 -0.001 0.000 1.116 108 D HN 0.173 nan 8.370 nan 0.000 0.502 109 P HA 0.097 nan 4.420 nan 0.000 0.266 109 P C -0.293 177.041 177.300 0.056 0.000 1.195 109 P CA 0.184 63.318 63.100 0.056 0.000 0.768 109 P CB 0.905 32.647 31.700 0.070 0.000 0.838 110 R N 1.365 121.912 120.500 0.078 0.000 2.673 110 R HA 0.786 5.137 4.340 0.017 0.000 0.281 110 R C -0.998 175.363 176.300 0.102 0.000 0.991 110 R CA -0.868 55.282 56.100 0.082 0.000 0.896 110 R CB 2.382 32.715 30.300 0.056 0.000 1.201 110 R HN 0.458 nan 8.270 nan 0.000 0.457 111 A N 1.869 124.758 122.820 0.116 0.000 2.330 111 A HA 0.793 5.124 4.320 0.017 0.000 0.329 111 A C -0.930 176.648 177.584 -0.012 0.000 1.135 111 A CA -0.664 51.392 52.037 0.031 0.000 0.817 111 A CB 1.604 20.605 19.000 0.002 0.000 1.269 111 A HN 0.363 nan 8.150 nan 0.000 0.469 112 V N 1.131 120.934 119.914 -0.185 0.000 2.588 112 V HA 0.311 4.441 4.120 0.017 0.000 0.304 112 V C -1.212 174.811 176.094 -0.119 0.000 1.042 112 V CA -0.430 61.829 62.300 -0.068 0.000 0.877 112 V CB 1.631 33.436 31.823 -0.030 0.000 0.996 112 V HN 0.833 nan 8.190 nan 0.000 0.425 113 Y N 5.539 125.893 120.300 0.090 0.000 2.341 113 Y HA 0.671 5.233 4.550 0.020 0.000 0.340 113 Y C -0.594 175.433 175.900 0.212 0.000 0.997 113 Y CA -0.543 57.735 58.100 0.298 0.000 1.149 113 Y CB 1.062 39.936 38.460 0.691 0.000 1.171 113 Y HN 0.534 nan 8.280 nan 0.000 0.494 114 L N 9.912 130.845 121.223 -0.484 0.000 2.276 114 L HA 0.448 4.799 4.340 0.017 0.000 0.286 114 L C -2.287 174.203 176.870 -0.633 0.000 1.024 114 L CA -2.194 52.410 54.840 -0.394 0.000 0.826 114 L CB 1.056 43.008 42.059 -0.179 0.000 1.211 114 L HN 0.561 nan 8.230 nan 0.000 0.422 115 P HA -0.003 nan 4.420 nan 0.000 0.271 115 P C -0.212 177.068 177.300 -0.034 0.000 1.233 115 P CA -0.363 62.647 63.100 -0.150 0.000 0.789 115 P CB 0.492 32.255 31.700 0.106 0.000 0.951 116 V N 1.491 121.436 119.914 0.052 0.000 2.720 116 V HA 0.180 4.310 4.120 0.017 0.000 0.307 116 V C 1.759 177.896 176.094 0.072 0.000 1.071 116 V CA 2.082 64.411 62.300 0.049 0.000 1.199 116 V CB -0.650 31.212 31.823 0.065 0.000 0.900 116 V HN 1.049 nan 8.190 nan 0.000 0.494 117 G N 2.884 111.733 108.800 0.081 0.000 2.199 117 G HA2 -0.185 3.786 3.960 0.017 0.000 0.254 117 G HA3 -0.185 3.786 3.960 0.017 0.000 0.254 117 G C 0.181 175.143 174.900 0.103 0.000 0.982 117 G CA 0.225 45.390 45.100 0.107 0.000 0.632 117 G HN 1.593 nan 8.290 nan 0.000 0.529 118 V N -0.396 119.577 119.914 0.097 0.000 3.083 118 V HA 0.877 5.008 4.120 0.017 0.000 0.306 118 V C 1.018 177.184 176.094 0.120 0.000 1.077 118 V CA 0.059 62.414 62.300 0.092 0.000 1.073 118 V CB 1.426 33.302 31.823 0.089 0.000 1.081 118 V HN 1.311 nan 8.190 nan 0.000 0.474 119 G N 0.462 109.323 108.800 0.103 0.000 2.412 119 G HA2 0.518 4.488 3.960 0.017 0.000 0.318 119 G HA3 0.518 4.488 3.960 0.017 0.000 0.318 119 G C -0.908 174.122 174.900 0.218 0.000 1.146 119 G CA -0.502 44.694 45.100 0.160 0.000 0.882 119 G HN 1.176 nan 8.290 nan 0.000 0.501 120 H N -0.127 119.016 119.070 0.121 0.000 2.717 120 H HA 0.647 5.213 4.556 0.018 0.000 0.366 120 H C -0.945 174.418 175.328 0.058 0.000 1.132 120 H CA -0.554 55.570 56.048 0.126 0.000 1.180 120 H CB 2.058 31.949 29.762 0.215 0.000 1.678 120 H HN 0.778 nan 8.280 nan 0.000 0.537 121 A N 3.747 126.320 122.820 -0.411 0.000 2.587 121 A HA 0.638 4.968 4.320 0.017 0.000 0.293 121 A C -1.898 175.482 177.584 -0.341 0.000 1.087 121 A CA -0.558 51.212 52.037 -0.444 0.000 0.692 121 A CB 1.673 20.478 19.000 -0.326 0.000 1.291 121 A HN 0.614 nan 8.150 nan 0.000 0.407 122 F N -1.103 118.625 119.950 -0.371 0.000 2.693 122 F HA 0.761 5.300 4.527 0.021 0.000 0.309 122 F C -1.371 174.338 175.800 -0.152 0.000 1.129 122 F CA -1.215 56.654 58.000 -0.219 0.000 0.948 122 F CB 1.344 40.253 39.000 -0.152 0.000 1.315 122 F HN 0.689 nan 8.300 nan 0.000 0.447 123 V N 2.310 122.242 119.914 0.029 0.000 2.495 123 V HA 0.861 4.992 4.120 0.017 0.000 0.298 123 V C -0.409 175.776 176.094 0.151 0.000 1.031 123 V CA -0.432 61.846 62.300 -0.036 0.000 0.871 123 V CB 1.154 32.939 31.823 -0.064 0.000 0.988 123 V HN 1.372 nan 8.190 nan 0.000 0.432 124 A N 6.469 129.361 122.820 0.121 0.000 2.354 124 A HA 0.555 4.885 4.320 0.017 0.000 0.281 124 A C 0.568 178.189 177.584 0.062 0.000 1.174 124 A CA -0.293 51.833 52.037 0.150 0.000 0.828 124 A CB 0.349 19.436 19.000 0.145 0.000 1.099 124 A HN 1.001 nan 8.150 nan 0.000 0.516 125 L N 1.161 122.416 121.223 0.052 0.000 2.554 125 L HA 0.205 4.555 4.340 0.017 0.000 0.225 125 L C 0.594 177.476 176.870 0.020 0.000 1.104 125 L CA 0.636 55.493 54.840 0.027 0.000 0.866 125 L CB -0.091 41.982 42.059 0.024 0.000 1.047 125 L HN 0.710 nan 8.230 nan 0.000 0.468 126 E N -0.663 119.551 120.200 0.023 0.000 2.393 126 E HA 0.243 4.603 4.350 0.017 0.000 0.273 126 E C -1.159 175.453 176.600 0.021 0.000 0.918 126 E CA -0.916 55.495 56.400 0.017 0.000 0.773 126 E CB 2.015 31.722 29.700 0.012 0.000 1.275 126 E HN -0.066 nan 8.360 nan 0.000 0.451 127 D N 1.389 121.799 120.400 0.017 0.000 2.378 127 D HA -0.008 4.642 4.640 0.017 0.000 0.238 127 D C -0.236 176.075 176.300 0.019 0.000 1.180 127 D CA 0.765 54.777 54.000 0.019 0.000 0.895 127 D CB 0.386 41.195 40.800 0.016 0.000 1.192 127 D HN 0.433 nan 8.370 nan 0.000 0.438 128 D N -0.013 120.401 120.400 0.023 0.000 2.772 128 D HA -0.150 4.501 4.640 0.017 0.000 0.233 128 D C -0.482 175.821 176.300 0.005 0.000 1.143 128 D CA 0.813 54.826 54.000 0.021 0.000 0.700 128 D CB -1.781 39.032 40.800 0.022 0.000 1.076 128 D HN 0.212 nan 8.370 nan 0.000 0.430 129 T N 0.494 115.053 114.554 0.008 0.000 2.761 129 T HA 0.392 4.753 4.350 0.017 0.000 0.296 129 T C 0.564 175.221 174.700 -0.072 0.000 0.934 129 T CA -0.353 61.734 62.100 -0.022 0.000 1.091 129 T CB 1.724 70.603 68.868 0.018 0.000 0.896 129 T HN -0.117 nan 8.240 nan 0.000 0.515 130 V N 6.081 125.894 119.914 -0.168 0.000 2.398 130 V HA 0.423 4.554 4.120 0.017 0.000 0.286 130 V C -0.049 175.808 176.094 -0.395 0.000 1.026 130 V CA -0.800 61.316 62.300 -0.306 0.000 0.868 130 V CB 1.485 33.062 31.823 -0.410 0.000 0.982 130 V HN 0.775 nan 8.190 nan 0.000 0.443 131 M N 3.796 123.158 119.600 -0.398 0.000 2.149 131 M HA 0.411 4.901 4.480 0.017 0.000 0.342 131 M C -0.084 175.998 176.300 -0.363 0.000 1.068 131 M CA 0.091 55.087 55.300 -0.507 0.000 0.991 131 M CB 1.341 33.554 32.600 -0.644 0.000 1.596 131 M HN 0.609 nan 8.290 nan 0.000 0.439 132 S N 4.402 119.807 115.700 -0.492 0.000 2.456 132 S HA 0.726 5.206 4.470 0.017 0.000 0.316 132 S C -1.528 173.013 174.600 -0.098 0.000 1.089 132 S CA -0.363 57.708 58.200 -0.214 0.000 1.101 132 S CB 0.515 63.526 63.200 -0.315 0.000 0.995 132 S HN 0.515 nan 8.310 nan 0.000 0.468 133 Y N 3.108 123.438 120.300 0.050 0.000 2.499 133 Y HA 0.557 5.116 4.550 0.016 0.000 0.347 133 Y C 0.252 176.244 175.900 0.154 0.000 0.987 133 Y CA -1.202 56.964 58.100 0.110 0.000 1.044 133 Y CB 1.890 40.395 38.460 0.076 0.000 1.245 133 Y HN 0.401 nan 8.280 nan 0.000 0.461 134 M N 4.368 124.201 119.600 0.389 0.000 2.268 134 M HA 0.543 5.033 4.480 0.017 0.000 0.344 134 M C -1.278 175.275 176.300 0.422 0.000 1.106 134 M CA -0.416 55.088 55.300 0.340 0.000 1.010 134 M CB 1.501 34.235 32.600 0.224 0.000 1.649 134 M HN 0.428 nan 8.290 nan 0.000 0.443 135 L N 1.043 122.418 121.223 0.253 0.000 2.342 135 L HA 0.481 4.831 4.340 0.017 0.000 0.271 135 L C 1.055 177.786 176.870 -0.231 0.000 1.008 135 L CA -0.547 54.275 54.840 -0.031 0.000 0.818 135 L CB 2.155 44.199 42.059 -0.024 0.000 1.296 135 L HN 0.838 nan 8.230 nan 0.000 0.427 136 S N 0.928 116.179 115.700 -0.748 0.000 2.527 136 S HA 0.039 4.519 4.470 0.017 0.000 0.222 136 S C 0.578 175.065 174.600 -0.189 0.000 0.985 136 S CA 0.023 57.882 58.200 -0.569 0.000 0.921 136 S CB 0.055 62.810 63.200 -0.741 0.000 0.772 136 S HN 0.730 nan 8.310 nan 0.000 0.529 137 R N 0.347 120.756 120.500 -0.152 0.000 2.626 137 R HA 0.476 4.826 4.340 0.017 0.000 0.274 137 R C -1.481 174.794 176.300 -0.042 0.000 1.031 137 R CA -0.380 55.674 56.100 -0.077 0.000 0.898 137 R CB 1.469 31.716 30.300 -0.088 0.000 1.222 137 R HN 0.109 nan 8.270 nan 0.000 0.455 138 S N 2.333 118.025 115.700 -0.013 0.000 2.562 138 S HA 0.030 4.511 4.470 0.017 0.000 0.281 138 S C -0.690 173.932 174.600 0.036 0.000 1.333 138 S CA -0.277 57.937 58.200 0.023 0.000 1.052 138 S CB 0.241 63.455 63.200 0.024 0.000 0.884 138 S HN 0.466 nan 8.310 nan 0.000 0.506 139 Y N 2.890 123.150 120.300 -0.067 0.000 2.632 139 Y HA 0.249 4.808 4.550 0.016 0.000 0.329 139 Y C -0.389 175.470 175.900 -0.069 0.000 1.174 139 Y CA 0.226 58.278 58.100 -0.080 0.000 1.469 139 Y CB 0.251 38.655 38.460 -0.093 0.000 1.242 139 Y HN 0.299 nan 8.280 nan 0.000 0.540 140 V N 7.289 127.037 119.914 -0.277 0.000 2.407 140 V HA 0.054 4.185 4.120 0.017 0.000 0.291 140 V C 0.689 176.600 176.094 -0.305 0.000 1.018 140 V CA -0.446 61.749 62.300 -0.175 0.000 0.842 140 V CB 1.403 33.144 31.823 -0.138 0.000 0.996 140 V HN 0.993 nan 8.190 nan 0.000 0.426 141 T N 3.183 117.664 114.554 -0.121 0.000 2.699 141 T HA -0.244 4.117 4.350 0.017 0.000 0.268 141 T C 1.768 176.373 174.700 -0.158 0.000 1.036 141 T CA 2.183 64.225 62.100 -0.096 0.000 1.147 141 T CB -0.060 68.825 68.868 0.029 0.000 0.862 141 T HN 0.758 nan 8.240 nan 0.000 0.446 142 Q N 0.842 120.569 119.800 -0.123 0.000 2.291 142 Q HA -0.050 4.301 4.340 0.017 0.000 0.206 142 Q C 1.479 177.390 176.000 -0.148 0.000 0.976 142 Q CA 1.024 56.761 55.803 -0.110 0.000 0.875 142 Q CB 0.029 28.722 28.738 -0.075 0.000 0.927 142 Q HN 0.420 nan 8.270 nan 0.000 0.450 143 D N -0.085 120.192 120.400 -0.205 0.000 2.349 143 D HA 0.022 4.672 4.640 0.017 0.000 0.214 143 D C -0.295 175.816 176.300 -0.314 0.000 1.063 143 D CA 0.248 54.116 54.000 -0.220 0.000 0.847 143 D CB 0.402 41.083 40.800 -0.198 0.000 0.933 143 D HN 0.122 nan 8.370 nan 0.000 0.513 144 E N 1.130 121.100 120.200 -0.384 0.000 2.081 144 E HA 0.359 4.719 4.350 0.017 0.000 0.276 144 E C 0.087 176.472 176.600 -0.358 0.000 0.950 144 E CA -0.250 55.881 56.400 -0.449 0.000 0.776 144 E CB 1.924 31.212 29.700 -0.687 0.000 1.094 144 E HN 0.152 nan 8.360 nan 0.000 0.402 145 L N 0.839 121.770 121.223 -0.486 0.000 2.286 145 L HA 0.844 5.195 4.340 0.017 0.000 0.265 145 L C -0.006 176.695 176.870 -0.283 0.000 1.012 145 L CA -1.166 53.391 54.840 -0.472 0.000 0.818 145 L CB 1.751 43.345 42.059 -0.775 0.000 1.337 145 L HN 0.425 nan 8.230 nan 0.000 0.438 146 A N 1.172 123.975 122.820 -0.029 0.000 2.454 146 A HA 0.905 5.235 4.320 0.017 0.000 0.302 146 A C -1.238 176.484 177.584 0.231 0.000 1.079 146 A CA -0.486 51.666 52.037 0.191 0.000 0.731 146 A CB 1.663 20.777 19.000 0.190 0.000 1.299 146 A HN 0.571 nan 8.150 nan 0.000 0.413 147 L N 0.371 121.718 121.223 0.206 0.000 2.354 147 L HA 0.563 4.914 4.340 0.017 0.000 0.264 147 L C 0.557 177.444 176.870 0.028 0.000 1.008 147 L CA -0.896 54.017 54.840 0.121 0.000 0.819 147 L CB 2.163 44.279 42.059 0.096 0.000 1.339 147 L HN 0.678 nan 8.230 nan 0.000 0.420 148 S N 0.581 116.283 115.700 0.003 0.000 2.481 148 S HA 0.221 4.701 4.470 0.017 0.000 0.282 148 S C 0.972 175.526 174.600 -0.078 0.000 1.243 148 S CA 0.125 58.304 58.200 -0.034 0.000 1.078 148 S CB 0.942 64.126 63.200 -0.027 0.000 0.916 148 S HN 0.695 nan 8.310 nan 0.000 0.495 149 A N 4.900 127.652 122.820 -0.113 0.000 2.067 149 A HA 0.106 4.437 4.320 0.017 0.000 0.217 149 A C 1.638 179.126 177.584 -0.160 0.000 1.156 149 A CA 0.544 52.481 52.037 -0.167 0.000 0.683 149 A CB -0.256 18.620 19.000 -0.207 0.000 0.808 149 A HN 0.743 nan 8.150 nan 0.000 0.455 150 L N -0.021 121.133 121.223 -0.115 0.000 2.592 150 L HA 0.157 4.507 4.340 0.017 0.000 0.227 150 L C 0.282 177.105 176.870 -0.078 0.000 1.127 150 L CA 0.105 54.887 54.840 -0.098 0.000 0.884 150 L CB -0.311 41.703 42.059 -0.075 0.000 1.065 150 L HN 0.281 nan 8.230 nan 0.000 0.457 151 D N 0.448 120.804 120.400 -0.074 0.000 2.662 151 D HA -0.085 4.565 4.640 0.017 0.000 0.237 151 D C -1.487 174.789 176.300 -0.041 0.000 1.154 151 D CA -0.943 53.027 54.000 -0.050 0.000 0.861 151 D CB 1.187 41.957 40.800 -0.050 0.000 1.146 151 D HN 0.121 nan 8.370 nan 0.000 0.518 152 P HA -0.104 nan 4.420 nan 0.000 0.219 152 P C 0.936 178.241 177.300 0.009 0.000 1.146 152 P CA 1.397 64.492 63.100 -0.009 0.000 0.808 152 P CB 0.088 31.785 31.700 -0.004 0.000 0.779 153 A N -0.745 122.081 122.820 0.009 0.000 1.969 153 A HA -0.111 4.220 4.320 0.017 0.000 0.218 153 A C 2.132 179.750 177.584 0.057 0.000 1.169 153 A CA 1.264 53.317 52.037 0.026 0.000 0.635 153 A CB -1.360 17.651 19.000 0.017 0.000 0.810 153 A HN 0.161 nan 8.150 nan 0.000 0.445 154 L N -1.602 119.646 121.223 0.042 0.000 2.249 154 L HA 0.186 4.537 4.340 0.017 0.000 0.207 154 L C 1.707 178.672 176.870 0.159 0.000 1.090 154 L CA 0.523 55.427 54.840 0.107 0.000 0.802 154 L CB -0.575 41.449 42.059 -0.058 0.000 0.947 154 L HN 0.525 nan 8.230 nan 0.000 0.453 155 G N 1.796 110.616 108.800 0.033 0.000 2.323 155 G HA2 -0.276 3.694 3.960 0.017 0.000 0.292 155 G HA3 -0.276 3.694 3.960 0.017 0.000 0.292 155 G C 0.185 175.042 174.900 -0.072 0.000 1.040 155 G CA -0.091 45.032 45.100 0.039 0.000 0.942 155 G HN 0.201 nan 8.290 nan 0.000 0.506 156 L N 0.396 121.408 121.223 -0.350 0.000 2.483 156 L HA 0.217 4.567 4.340 0.017 0.000 0.276 156 L C -0.894 175.764 176.870 -0.353 0.000 1.213 156 L CA -1.279 53.161 54.840 -0.665 0.000 0.843 156 L CB 0.398 42.063 42.059 -0.657 0.000 1.107 156 L HN 0.086 nan 8.230 nan 0.000 0.487 157 P HA 0.096 nan 4.420 nan 0.000 0.225 157 P C 0.413 177.637 177.300 -0.127 0.000 1.813 157 P CA 0.150 63.173 63.100 -0.128 0.000 1.013 157 P CB -0.326 31.352 31.700 -0.036 0.000 1.961 158 I N -3.580 116.907 120.570 -0.138 0.000 4.082 158 I HA 0.413 4.593 4.170 0.017 0.000 0.337 158 I C -0.122 175.941 176.117 -0.090 0.000 1.352 158 I CA -0.160 61.063 61.300 -0.127 0.000 1.097 158 I CB 0.439 38.337 38.000 -0.170 0.000 1.048 158 I HN -0.134 nan 8.210 nan 0.000 0.393 159 D N 3.255 123.615 120.400 -0.068 0.000 2.349 159 D HA 0.388 5.038 4.640 0.017 0.000 0.232 159 D C 0.500 176.780 176.300 -0.033 0.000 1.071 159 D CA -0.199 53.772 54.000 -0.049 0.000 0.832 159 D CB 2.186 42.961 40.800 -0.043 0.000 1.086 159 D HN 0.463 nan 8.370 nan 0.000 0.504 160 I N -0.062 120.491 120.570 -0.028 0.000 3.947 160 I HA 0.425 4.606 4.170 0.017 0.000 0.327 160 I C 0.902 177.011 176.117 -0.013 0.000 1.519 160 I CA -0.446 60.844 61.300 -0.017 0.000 1.122 160 I CB 0.759 38.751 38.000 -0.015 0.000 1.146 160 I HN 0.510 nan 8.210 nan 0.000 0.442 161 G N 0.963 109.754 108.800 -0.015 0.000 2.211 161 G HA2 -0.175 3.795 3.960 0.017 0.000 0.201 161 G HA3 -0.175 3.795 3.960 0.017 0.000 0.201 161 G C -0.188 174.705 174.900 -0.012 0.000 0.997 161 G CA 0.038 45.131 45.100 -0.011 0.000 0.652 161 G HN 0.432 nan 8.290 nan 0.000 0.500 162 V N 0.339 120.243 119.914 -0.016 0.000 3.001 162 V HA 0.777 4.908 4.120 0.017 0.000 0.314 162 V C -0.012 176.069 176.094 -0.022 0.000 1.099 162 V CA -0.596 61.694 62.300 -0.016 0.000 0.989 162 V CB 1.938 33.752 31.823 -0.014 0.000 1.040 162 V HN 0.365 nan 8.190 nan 0.000 0.434 163 E N 5.451 125.638 120.200 -0.021 0.000 2.493 163 E HA 0.241 4.601 4.350 0.017 0.000 0.255 163 E C -2.428 174.152 176.600 -0.033 0.000 0.999 163 E CA -1.018 55.366 56.400 -0.026 0.000 0.934 163 E CB 0.697 30.384 29.700 -0.022 0.000 0.940 163 E HN 0.498 nan 8.360 nan 0.000 0.473 164 P HA 0.039 nan 4.420 nan 0.000 0.266 164 P C -0.667 176.601 177.300 -0.053 0.000 1.195 164 P CA 0.428 63.495 63.100 -0.055 0.000 0.768 164 P CB 0.409 32.068 31.700 -0.069 0.000 0.838 165 I N 2.730 123.265 120.570 -0.059 0.000 2.328 165 I HA 0.298 4.479 4.170 0.017 0.000 0.287 165 I C -0.441 175.635 176.117 -0.069 0.000 1.012 165 I CA -0.592 60.677 61.300 -0.052 0.000 1.195 165 I CB 1.167 39.142 38.000 -0.041 0.000 1.350 165 I HN -0.029 nan 8.210 nan 0.000 0.464 166 V N 4.535 124.413 119.914 -0.059 0.000 2.709 166 V HA 0.355 4.486 4.120 0.017 0.000 0.308 166 V C 0.207 176.278 176.094 -0.039 0.000 1.062 166 V CA -0.795 61.466 62.300 -0.064 0.000 0.901 166 V CB 2.173 33.956 31.823 -0.068 0.000 1.003 166 V HN 0.842 nan 8.190 nan 0.000 0.425 167 S N 1.606 117.289 115.700 -0.027 0.000 2.584 167 S HA 0.102 4.582 4.470 0.017 0.000 0.270 167 S C 0.666 175.262 174.600 -0.007 0.000 1.346 167 S CA -0.193 58.001 58.200 -0.010 0.000 1.018 167 S CB 0.707 63.911 63.200 0.007 0.000 0.899 167 S HN 0.710 nan 8.310 nan 0.000 0.542 168 D N 0.936 121.333 120.400 -0.006 0.000 2.144 168 D HA -0.119 4.532 4.640 0.017 0.000 0.199 168 D C 1.998 178.299 176.300 0.002 0.000 0.984 168 D CA 1.267 55.264 54.000 -0.005 0.000 0.834 168 D CB -0.326 40.471 40.800 -0.005 0.000 0.955 168 D HN 0.729 nan 8.370 nan 0.000 0.465 169 R N 0.761 121.267 120.500 0.009 0.000 2.081 169 R HA -0.145 4.205 4.340 0.017 0.000 0.235 169 R C 1.247 177.567 176.300 0.034 0.000 1.131 169 R CA 1.537 57.648 56.100 0.018 0.000 0.960 169 R CB 0.052 30.362 30.300 0.018 0.000 0.856 169 R HN -0.023 nan 8.270 nan 0.000 0.436 170 D N -0.128 120.297 120.400 0.043 0.000 2.149 170 D HA -0.117 4.533 4.640 0.017 0.000 0.201 170 D C 1.897 178.196 176.300 -0.003 0.000 0.972 170 D CA 0.834 54.855 54.000 0.035 0.000 0.835 170 D CB -0.175 40.635 40.800 0.018 0.000 0.966 170 D HN 0.232 nan 8.370 nan 0.000 0.476 171 R N 0.538 121.032 120.500 -0.010 0.000 2.096 171 R HA -0.097 4.253 4.340 0.017 0.000 0.235 171 R C 1.715 178.008 176.300 -0.011 0.000 1.127 171 R CA 1.158 57.247 56.100 -0.019 0.000 0.968 171 R CB 0.132 30.420 30.300 -0.020 0.000 0.861 171 R HN 0.216 nan 8.270 nan 0.000 0.440 172 V N -2.336 117.577 119.914 -0.002 0.000 3.542 172 V HA 0.439 4.570 4.120 0.017 0.000 0.296 172 V C 0.527 176.628 176.094 0.010 0.000 1.364 172 V CA -0.043 62.258 62.300 0.002 0.000 1.118 172 V CB -0.086 31.738 31.823 0.003 0.000 0.972 172 V HN 0.192 nan 8.190 nan 0.000 0.430 173 A N 2.008 124.838 122.820 0.016 0.000 2.483 173 A HA 0.537 4.867 4.320 0.017 0.000 0.238 173 A C 0.477 178.078 177.584 0.028 0.000 1.070 173 A CA -0.018 52.038 52.037 0.032 0.000 0.770 173 A CB -0.088 18.939 19.000 0.045 0.000 1.008 173 A HN 0.877 nan 8.150 nan 0.000 0.497 174 I N -0.033 120.563 120.570 0.042 0.000 2.945 174 I HA 0.502 4.682 4.170 0.017 0.000 0.292 174 I C 0.806 176.945 176.117 0.037 0.000 1.093 174 I CA -0.324 60.998 61.300 0.037 0.000 1.336 174 I CB 0.620 38.647 38.000 0.045 0.000 1.435 174 I HN 0.711 nan 8.210 nan 0.000 0.593 175 T N 1.405 115.974 114.554 0.025 0.000 2.828 175 T HA 0.137 4.498 4.350 0.017 0.000 0.290 175 T C 0.899 175.614 174.700 0.026 0.000 1.019 175 T CA -0.578 61.532 62.100 0.016 0.000 1.031 175 T CB 1.345 70.218 68.868 0.008 0.000 1.001 175 T HN 0.715 nan 8.240 nan 0.000 0.531 176 L N 1.701 122.927 121.223 0.005 0.000 2.013 176 L HA 0.010 4.360 4.340 0.017 0.000 0.212 176 L C 2.719 179.619 176.870 0.051 0.000 1.073 176 L CA 2.530 57.371 54.840 0.001 0.000 0.753 176 L CB -1.572 40.450 42.059 -0.063 0.000 0.890 176 L HN 0.926 nan 8.230 nan 0.000 0.432 177 A N -0.932 121.917 122.820 0.049 0.000 1.933 177 A HA -0.228 4.102 4.320 0.017 0.000 0.218 177 A C 2.253 179.878 177.584 0.067 0.000 1.175 177 A CA 1.652 53.735 52.037 0.078 0.000 0.628 177 A CB -0.707 18.328 19.000 0.059 0.000 0.814 177 A HN 0.580 nan 8.150 nan 0.000 0.444 178 E N 0.364 120.594 120.200 0.050 0.000 2.106 178 E HA -0.016 4.344 4.350 0.017 0.000 0.192 178 E C 1.952 178.585 176.600 0.056 0.000 0.984 178 E CA 1.506 57.934 56.400 0.046 0.000 0.806 178 E CB -0.480 29.242 29.700 0.037 0.000 0.750 178 E HN 0.442 nan 8.360 nan 0.000 0.458 179 A N 0.532 123.392 122.820 0.067 0.000 1.933 179 A HA -0.240 4.090 4.320 0.017 0.000 0.218 179 A C 2.229 179.860 177.584 0.078 0.000 1.175 179 A CA 1.742 53.828 52.037 0.081 0.000 0.628 179 A CB -0.689 18.369 19.000 0.097 0.000 0.814 179 A HN 0.445 nan 8.150 nan 0.000 0.444 180 Q N -0.382 119.471 119.800 0.088 0.000 2.050 180 Q HA -0.205 4.146 4.340 0.017 0.000 0.202 180 Q C 2.293 178.321 176.000 0.047 0.000 0.980 180 Q CA 1.709 57.561 55.803 0.082 0.000 0.840 180 Q CB -0.130 28.686 28.738 0.130 0.000 0.898 180 Q HN 0.670 nan 8.270 nan 0.000 0.424 181 R N -0.160 120.369 120.500 0.047 0.000 2.096 181 R HA -0.139 4.211 4.340 0.017 0.000 0.235 181 R C 2.141 178.459 176.300 0.030 0.000 1.127 181 R CA 1.589 57.708 56.100 0.032 0.000 0.968 181 R CB -0.094 30.224 30.300 0.031 0.000 0.861 181 R HN 0.440 nan 8.270 nan 0.000 0.440 182 Q N -0.586 119.238 119.800 0.039 0.000 2.444 182 Q HA 0.055 4.406 4.340 0.017 0.000 0.206 182 Q C 0.671 176.695 176.000 0.040 0.000 0.948 182 Q CA 0.515 56.341 55.803 0.038 0.000 0.946 182 Q CB 0.761 29.526 28.738 0.045 0.000 1.027 182 Q HN 0.581 nan 8.270 nan 0.000 0.513 183 G N 0.898 109.722 108.800 0.041 0.000 2.147 183 G HA2 -0.263 3.707 3.960 0.017 0.000 0.244 183 G HA3 -0.263 3.707 3.960 0.017 0.000 0.244 183 G C 0.471 175.408 174.900 0.060 0.000 1.005 183 G CA 0.113 45.236 45.100 0.039 0.000 0.713 183 G HN 0.379 nan 8.290 nan 0.000 0.515 184 L N -0.551 120.722 121.223 0.084 0.000 2.607 184 L HA 0.396 4.746 4.340 0.017 0.000 0.228 184 L C 1.314 178.295 176.870 0.185 0.000 1.123 184 L CA 0.042 54.963 54.840 0.135 0.000 0.890 184 L CB 0.008 42.163 42.059 0.161 0.000 1.103 184 L HN 0.213 nan 8.230 nan 0.000 0.468 185 L N 0.011 121.293 121.223 0.098 0.000 2.360 185 L HA 0.417 4.767 4.340 0.017 0.000 0.271 185 L C -2.065 174.843 176.870 0.064 0.000 1.057 185 L CA -2.054 52.802 54.840 0.027 0.000 0.803 185 L CB 0.702 42.769 42.059 0.013 0.000 1.207 185 L HN -0.211 nan 8.230 nan 0.000 0.445 186 P HA 0.021 nan 4.420 nan 0.000 0.269 186 P C -1.192 176.158 177.300 0.084 0.000 1.209 186 P CA -0.178 62.975 63.100 0.088 0.000 0.776 186 P CB 0.452 32.210 31.700 0.096 0.000 0.876 187 D N 0.438 120.885 120.400 0.080 0.000 2.256 187 D HA 0.051 4.702 4.640 0.017 0.000 0.250 187 D C 0.728 177.109 176.300 0.135 0.000 1.093 187 D CA -0.303 53.748 54.000 0.085 0.000 0.882 187 D CB 0.415 41.249 40.800 0.056 0.000 1.185 187 D HN 0.344 nan 8.370 nan 0.000 0.437 188 Y N 2.585 122.900 120.300 0.026 0.000 2.128 188 Y HA -0.214 4.346 4.550 0.016 0.000 0.284 188 Y C 2.030 177.956 175.900 0.044 0.000 1.154 188 Y CA 1.940 60.067 58.100 0.045 0.000 1.149 188 Y CB -0.430 38.055 38.460 0.043 0.000 0.976 188 Y HN 0.471 nan 8.280 nan 0.000 0.505 189 T N -0.578 114.010 114.554 0.056 0.000 2.746 189 T HA -0.176 4.184 4.350 0.017 0.000 0.267 189 T C 1.765 176.425 174.700 -0.066 0.000 1.039 189 T CA 2.076 64.146 62.100 -0.051 0.000 1.142 189 T CB -0.599 68.289 68.868 0.034 0.000 0.866 189 T HN 0.419 nan 8.240 nan 0.000 0.444 190 T N 1.873 116.419 114.554 -0.013 0.000 2.684 190 T HA -0.107 4.253 4.350 0.017 0.000 0.267 190 T C 2.430 177.120 174.700 -0.016 0.000 1.036 190 T CA 1.510 63.607 62.100 -0.004 0.000 1.148 190 T CB -0.482 68.398 68.868 0.020 0.000 0.863 190 T HN 0.301 nan 8.240 nan 0.000 0.436 191 S N 1.228 116.918 115.700 -0.018 0.000 2.359 191 S HA -0.144 4.336 4.470 0.017 0.000 0.224 191 S C 2.272 176.844 174.600 -0.047 0.000 1.035 191 S CA 0.946 59.140 58.200 -0.010 0.000 1.018 191 S CB -0.342 62.872 63.200 0.023 0.000 0.876 191 S HN 0.458 nan 8.310 nan 0.000 0.448 192 Q N 0.894 120.594 119.800 -0.167 0.000 2.170 192 Q HA -0.107 4.244 4.340 0.017 0.000 0.203 192 Q C 1.997 177.964 176.000 -0.056 0.000 0.976 192 Q CA 1.085 56.790 55.803 -0.163 0.000 0.858 192 Q CB -0.346 28.177 28.738 -0.359 0.000 0.907 192 Q HN 0.680 nan 8.270 nan 0.000 0.433 193 E N 0.483 120.655 120.200 -0.047 0.000 2.077 193 E HA -0.126 4.235 4.350 0.017 0.000 0.193 193 E C 2.101 178.713 176.600 0.021 0.000 0.989 193 E CA 0.816 57.211 56.400 -0.009 0.000 0.800 193 E CB -0.127 29.569 29.700 -0.007 0.000 0.746 193 E HN 0.301 nan 8.360 nan 0.000 0.452 194 I N 1.025 121.610 120.570 0.024 0.000 2.226 194 I HA -0.259 3.921 4.170 0.017 0.000 0.245 194 I C 2.611 178.778 176.117 0.082 0.000 1.100 194 I CA 1.204 62.531 61.300 0.045 0.000 1.374 194 I CB -0.143 37.878 38.000 0.036 0.000 1.057 194 I HN 0.106 nan 8.210 nan 0.000 0.413 195 E N 1.129 121.389 120.200 0.100 0.000 2.110 195 E HA -0.226 4.134 4.350 0.017 0.000 0.193 195 E C 2.369 179.089 176.600 0.199 0.000 0.988 195 E CA 1.163 57.675 56.400 0.187 0.000 0.804 195 E CB 0.060 29.891 29.700 0.219 0.000 0.745 195 E HN 0.284 nan 8.360 nan 0.000 0.458 196 R N -0.117 120.456 120.500 0.122 0.000 2.081 196 R HA -0.044 4.306 4.340 0.017 0.000 0.235 196 R C 2.528 178.888 176.300 0.100 0.000 1.131 196 R CA 1.349 57.508 56.100 0.098 0.000 0.960 196 R CB -0.117 30.210 30.300 0.045 0.000 0.856 196 R HN 0.151 nan 8.270 nan 0.000 0.436 197 R N 0.414 120.966 120.500 0.087 0.000 2.081 197 R HA -0.087 4.264 4.340 0.017 0.000 0.235 197 R C 2.334 178.698 176.300 0.107 0.000 1.131 197 R CA 1.137 57.284 56.100 0.079 0.000 0.960 197 R CB -0.320 30.016 30.300 0.060 0.000 0.856 197 R HN 0.225 nan 8.270 nan 0.000 0.436 198 L N 0.106 121.415 121.223 0.143 0.000 2.141 198 L HA -0.093 4.257 4.340 0.017 0.000 0.209 198 L C 1.862 178.862 176.870 0.217 0.000 1.094 198 L CA 1.455 56.405 54.840 0.183 0.000 0.763 198 L CB -0.308 41.890 42.059 0.232 0.000 0.908 198 L HN 0.314 nan 8.230 nan 0.000 0.437 199 T N -3.290 111.412 114.554 0.246 0.000 3.215 199 T HA 0.509 4.870 4.350 0.017 0.000 0.271 199 T C 0.493 175.309 174.700 0.195 0.000 1.012 199 T CA -0.182 62.087 62.100 0.282 0.000 0.899 199 T CB 0.123 69.308 68.868 0.527 0.000 1.089 199 T HN 0.131 nan 8.240 nan 0.000 0.552 200 A N 1.104 124.002 122.820 0.131 0.000 2.466 200 A HA 0.579 4.909 4.320 0.017 0.000 0.238 200 A C 1.431 179.060 177.584 0.074 0.000 1.074 200 A CA -0.444 51.643 52.037 0.083 0.000 0.774 200 A CB 0.167 19.205 19.000 0.064 0.000 1.015 200 A HN 0.228 nan 8.150 nan 0.000 0.498 201 V N 2.476 122.422 119.914 0.053 0.000 2.271 201 V HA -0.085 4.046 4.120 0.017 0.000 0.221 201 V C -0.664 175.454 176.094 0.039 0.000 0.991 201 V CA 1.547 63.875 62.300 0.047 0.000 1.008 201 V CB -2.278 29.564 31.823 0.032 0.000 0.653 201 V HN 0.895 nan 8.190 nan 0.000 0.473 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.114 63.100 0.023 0.000 0.800 202 P CB 0.000 31.710 31.700 0.017 0.000 0.726