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 3n3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PSSYGMFIKD LRNALPHTEK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGNTI TVAVDVTNVY IMGYLALTTS YFFNEPAADL ASQYVFRSAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDTAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSSATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGVFR TPTVLVDSKG NRVQITNVTS NVVTSNIQLL LNTKNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.417 176.300 0.195 0.000 2.045 1 D CA 0.000 54.106 54.000 0.177 0.000 0.868 1 D CB 0.000 40.992 40.800 0.319 0.000 0.688 2 V N -2.099 117.942 119.914 0.211 0.000 2.914 2 V HA 0.993 5.103 4.120 -0.018 0.000 0.314 2 V C -0.453 175.856 176.094 0.359 0.000 1.084 2 V CA -0.420 62.044 62.300 0.273 0.000 0.963 2 V CB 2.093 34.072 31.823 0.260 0.000 1.025 2 V HN 0.499 nan 8.190 nan 0.000 0.432 3 S N 2.309 118.238 115.700 0.382 0.000 2.570 3 S HA 0.884 5.343 4.470 -0.018 0.000 0.286 3 S C -1.392 173.383 174.600 0.291 0.000 1.099 3 S CA -0.358 58.066 58.200 0.374 0.000 0.913 3 S CB 1.822 65.256 63.200 0.390 0.000 1.085 3 S HN 1.073 nan 8.310 nan 0.000 0.480 4 F N 1.934 121.843 119.950 -0.067 0.000 2.588 4 F HA 0.547 5.062 4.527 -0.020 0.000 0.318 4 F C -1.077 174.716 175.800 -0.011 0.000 1.155 4 F CA -0.737 57.105 58.000 -0.264 0.000 0.967 4 F CB 1.232 39.587 39.000 -1.076 0.000 1.236 4 F HN 0.499 nan 8.300 nan 0.000 0.455 5 R N 6.151 126.303 120.500 -0.580 0.000 2.343 5 R HA 0.436 4.765 4.340 -0.018 0.000 0.320 5 R C 0.145 175.990 176.300 -0.758 0.000 0.956 5 R CA -0.787 55.022 56.100 -0.485 0.000 0.836 5 R CB 1.695 31.800 30.300 -0.326 0.000 1.151 5 R HN 0.651 nan 8.270 nan 0.000 0.450 6 L N 1.154 122.058 121.223 -0.531 0.000 2.313 6 L HA 0.016 4.346 4.340 -0.018 0.000 0.214 6 L C 1.083 178.023 176.870 0.116 0.000 1.119 6 L CA 1.310 55.940 54.840 -0.350 0.000 0.809 6 L CB -0.110 41.668 42.059 -0.468 0.000 0.933 6 L HN 0.478 nan 8.230 nan 0.000 0.449 7 S N 0.014 115.769 115.700 0.090 0.000 2.443 7 S HA 0.377 4.837 4.470 -0.018 0.000 0.284 7 S C 1.244 175.859 174.600 0.024 0.000 1.206 7 S CA 0.410 58.682 58.200 0.120 0.000 1.074 7 S CB -0.335 62.895 63.200 0.050 0.000 0.963 7 S HN 0.656 nan 8.310 nan 0.000 0.501 8 G N 3.215 112.040 108.800 0.041 0.000 2.176 8 G HA2 -0.173 3.776 3.960 -0.018 0.000 0.253 8 G HA3 -0.173 3.776 3.960 -0.018 0.000 0.253 8 G C 0.300 175.254 174.900 0.091 0.000 0.979 8 G CA 0.006 45.129 45.100 0.038 0.000 0.641 8 G HN 1.382 nan 8.290 nan 0.000 0.530 9 A N 0.411 123.300 122.820 0.115 0.000 2.498 9 A HA 0.538 4.848 4.320 -0.018 0.000 0.239 9 A C 0.518 178.254 177.584 0.253 0.000 1.068 9 A CA 1.168 53.309 52.037 0.174 0.000 0.766 9 A CB 0.267 19.349 19.000 0.137 0.000 1.003 9 A HN 1.275 nan 8.150 nan 0.000 0.497 10 D N 0.744 121.299 120.400 0.259 0.000 2.626 10 D HA 0.453 5.082 4.640 -0.018 0.000 0.278 10 D C -2.756 173.648 176.300 0.173 0.000 1.211 10 D CA -1.646 52.481 54.000 0.212 0.000 0.903 10 D CB 0.098 41.053 40.800 0.259 0.000 1.408 10 D HN 0.086 nan 8.370 nan 0.000 0.454 11 P HA -0.175 nan 4.420 nan 0.000 0.217 11 P C 1.406 178.807 177.300 0.169 0.000 1.151 11 P CA 1.946 65.111 63.100 0.108 0.000 0.849 11 P CB 0.217 31.951 31.700 0.056 0.000 0.787 12 S N -0.681 115.109 115.700 0.151 0.000 2.355 12 S HA -0.130 4.329 4.470 -0.018 0.000 0.222 12 S C 2.121 176.818 174.600 0.161 0.000 1.031 12 S CA 1.830 60.108 58.200 0.131 0.000 0.993 12 S CB -0.975 62.290 63.200 0.109 0.000 0.859 12 S HN 0.269 nan 8.310 nan 0.000 0.453 13 S N -0.195 115.641 115.700 0.226 0.000 2.402 13 S HA -0.120 4.339 4.470 -0.018 0.000 0.229 13 S C 1.821 176.656 174.600 0.393 0.000 1.021 13 S CA 1.075 59.452 58.200 0.294 0.000 0.974 13 S CB -0.934 62.456 63.200 0.316 0.000 0.800 13 S HN 0.697 nan 8.310 nan 0.000 0.484 14 Y N 2.916 123.366 120.300 0.250 0.000 2.200 14 Y HA 0.122 4.663 4.550 -0.016 0.000 0.290 14 Y C 2.492 178.370 175.900 -0.037 0.000 1.137 14 Y CA 1.060 59.141 58.100 -0.032 0.000 1.163 14 Y CB -1.078 37.343 38.460 -0.064 0.000 0.988 14 Y HN 0.273 nan 8.280 nan 0.000 0.518 15 G N 0.263 109.037 108.800 -0.042 0.000 2.469 15 G HA2 -0.342 3.607 3.960 -0.018 0.000 0.219 15 G HA3 -0.342 3.607 3.960 -0.018 0.000 0.219 15 G C 1.567 176.379 174.900 -0.145 0.000 1.150 15 G CA 1.328 46.344 45.100 -0.139 0.000 0.763 15 G HN 0.412 nan 8.290 nan 0.000 0.561 16 M N -0.222 119.365 119.600 -0.021 0.000 2.117 16 M HA 0.096 4.565 4.480 -0.018 0.000 0.262 16 M C 2.086 178.391 176.300 0.007 0.000 1.065 16 M CA 0.905 56.215 55.300 0.016 0.000 1.114 16 M CB -0.652 32.004 32.600 0.093 0.000 1.361 16 M HN 0.302 nan 8.290 nan 0.000 0.408 17 F N 0.307 120.167 119.950 -0.150 0.000 2.102 17 F HA -0.198 4.318 4.527 -0.018 0.000 0.298 17 F C 1.763 177.397 175.800 -0.277 0.000 1.105 17 F CA 1.479 59.368 58.000 -0.185 0.000 1.239 17 F CB -0.506 38.310 39.000 -0.307 0.000 0.991 17 F HN 0.074 nan 8.300 nan 0.000 0.474 18 I N 0.988 121.045 120.570 -0.856 0.000 2.226 18 I HA -0.256 3.903 4.170 -0.018 0.000 0.245 18 I C 2.440 178.268 176.117 -0.481 0.000 1.100 18 I CA 1.432 62.212 61.300 -0.868 0.000 1.374 18 I CB -1.494 36.043 38.000 -0.772 0.000 1.057 18 I HN 0.271 nan 8.210 nan 0.000 0.413 19 K N 1.095 121.310 120.400 -0.308 0.000 2.032 19 K HA -0.238 4.071 4.320 -0.018 0.000 0.209 19 K C 1.714 178.228 176.600 -0.143 0.000 1.048 19 K CA 2.033 58.216 56.287 -0.174 0.000 0.927 19 K CB -0.009 32.432 32.500 -0.099 0.000 0.712 19 K HN 0.175 nan 8.250 nan 0.000 0.441 20 D N 0.818 121.143 120.400 -0.124 0.000 2.104 20 D HA -0.186 4.444 4.640 -0.018 0.000 0.194 20 D C 1.875 178.120 176.300 -0.091 0.000 0.994 20 D CA 0.901 54.870 54.000 -0.051 0.000 0.830 20 D CB -0.310 40.519 40.800 0.048 0.000 0.959 20 D HN 0.160 nan 8.370 nan 0.000 0.452 21 L N 1.222 122.303 121.223 -0.236 0.000 1.989 21 L HA -0.149 4.181 4.340 -0.018 0.000 0.211 21 L C 2.196 178.970 176.870 -0.161 0.000 1.071 21 L CA 1.740 56.435 54.840 -0.242 0.000 0.749 21 L CB -0.454 41.299 42.059 -0.509 0.000 0.890 21 L HN -0.125 nan 8.230 nan 0.000 0.431 22 R N -0.503 119.886 120.500 -0.185 0.000 2.091 22 R HA -0.159 4.171 4.340 -0.018 0.000 0.238 22 R C 1.939 178.210 176.300 -0.048 0.000 1.136 22 R CA 1.579 57.608 56.100 -0.119 0.000 0.959 22 R CB -0.523 29.699 30.300 -0.129 0.000 0.856 22 R HN 0.458 nan 8.270 nan 0.000 0.437 23 N N 0.217 118.894 118.700 -0.038 0.000 2.459 23 N HA -0.060 4.669 4.740 -0.018 0.000 0.181 23 N C 1.150 176.673 175.510 0.021 0.000 1.046 23 N CA 1.024 54.080 53.050 0.009 0.000 0.904 23 N CB 0.074 38.564 38.487 0.004 0.000 0.964 23 N HN 0.234 nan 8.380 nan 0.000 0.444 24 A N 0.080 122.903 122.820 0.006 0.000 2.169 24 A HA 0.157 4.467 4.320 -0.018 0.000 0.212 24 A C 0.699 178.296 177.584 0.020 0.000 1.153 24 A CA 0.031 52.079 52.037 0.018 0.000 0.756 24 A CB -0.075 18.939 19.000 0.023 0.000 0.813 24 A HN 0.141 nan 8.150 nan 0.000 0.471 25 L N 2.259 123.498 121.223 0.027 0.000 2.265 25 L HA 0.323 4.653 4.340 -0.018 0.000 0.288 25 L C -2.214 174.708 176.870 0.086 0.000 1.058 25 L CA -1.981 52.884 54.840 0.041 0.000 0.809 25 L CB 0.903 42.982 42.059 0.034 0.000 1.179 25 L HN 0.102 nan 8.230 nan 0.000 0.429 26 P HA 0.208 nan 4.420 nan 0.000 0.274 26 P C -1.260 176.099 177.300 0.099 0.000 1.231 26 P CA -0.009 63.105 63.100 0.023 0.000 0.790 26 P CB 0.932 32.617 31.700 -0.025 0.000 0.951 27 H N -1.539 117.521 119.070 -0.016 0.000 3.046 27 H HA 0.331 4.877 4.556 -0.018 0.000 0.363 27 H C -0.779 174.538 175.328 -0.019 0.000 1.203 27 H CA -0.621 55.418 56.048 -0.016 0.000 1.169 27 H CB 0.820 30.576 29.762 -0.011 0.000 1.851 27 H HN 0.183 nan 8.280 nan 0.000 0.546 28 T N 0.861 115.436 114.554 0.035 0.000 3.014 28 T HA 0.086 4.425 4.350 -0.018 0.000 0.250 28 T C 0.324 175.055 174.700 0.052 0.000 1.060 28 T CA 0.422 62.514 62.100 -0.015 0.000 1.040 28 T CB 0.454 69.313 68.868 -0.016 0.000 0.971 28 T HN 0.598 nan 8.240 nan 0.000 0.497 29 E N 0.757 121.042 120.200 0.143 0.000 2.343 29 E HA 0.387 4.727 4.350 -0.018 0.000 0.278 29 E C -1.578 175.087 176.600 0.107 0.000 0.910 29 E CA -0.692 55.766 56.400 0.096 0.000 0.757 29 E CB 1.487 31.205 29.700 0.030 0.000 1.218 29 E HN 0.001 nan 8.360 nan 0.000 0.435 30 K N 1.824 122.251 120.400 0.046 0.000 2.221 30 K HA 0.525 4.835 4.320 -0.018 0.000 0.258 30 K C -1.177 175.398 176.600 -0.041 0.000 0.944 30 K CA -0.855 55.419 56.287 -0.021 0.000 0.823 30 K CB 2.219 34.705 32.500 -0.023 0.000 1.113 30 K HN 0.181 nan 8.250 nan 0.000 0.431 31 V N 3.983 123.875 119.914 -0.037 0.000 2.409 31 V HA 0.149 4.259 4.120 -0.018 0.000 0.291 31 V C -0.706 175.421 176.094 0.053 0.000 1.020 31 V CA -0.714 61.555 62.300 -0.052 0.000 0.848 31 V CB 0.511 32.328 31.823 -0.010 0.000 0.990 31 V HN 0.774 nan 8.190 nan 0.000 0.430 32 Y N 4.271 124.573 120.300 0.003 0.000 3.225 32 Y HA -0.292 4.248 4.550 -0.018 0.000 0.211 32 Y C 1.379 177.283 175.900 0.006 0.000 1.223 32 Y CA 1.022 59.130 58.100 0.013 0.000 1.284 32 Y CB -1.750 36.729 38.460 0.032 0.000 1.367 32 Y HN 1.030 nan 8.280 nan 0.000 0.566 33 N N -1.313 117.429 118.700 0.069 0.000 2.878 33 N HA -0.230 4.499 4.740 -0.018 0.000 0.247 33 N C -0.703 174.815 175.510 0.014 0.000 1.021 33 N CA 1.410 54.483 53.050 0.037 0.000 0.873 33 N CB -0.993 37.526 38.487 0.053 0.000 1.128 33 N HN 0.636 nan 8.380 nan 0.000 0.571 34 I N 0.590 121.170 120.570 0.016 0.000 2.354 34 I HA 0.376 4.535 4.170 -0.018 0.000 0.292 34 I C -2.077 173.981 176.117 -0.098 0.000 0.989 34 I CA -2.133 59.152 61.300 -0.025 0.000 1.188 34 I CB 1.627 39.639 38.000 0.020 0.000 1.342 34 I HN -0.134 nan 8.210 nan 0.000 0.457 35 P HA -0.029 nan 4.420 nan 0.000 0.262 35 P C -0.751 176.446 177.300 -0.172 0.000 1.182 35 P CA -0.144 62.713 63.100 -0.405 0.000 0.761 35 P CB 0.418 31.733 31.700 -0.641 0.000 0.795 36 L N 5.615 126.781 121.223 -0.094 0.000 2.255 36 L HA 0.264 4.593 4.340 -0.018 0.000 0.289 36 L C -0.511 176.376 176.870 0.028 0.000 1.046 36 L CA -0.273 54.553 54.840 -0.024 0.000 0.816 36 L CB -0.218 41.833 42.059 -0.014 0.000 1.197 36 L HN 0.213 nan 8.230 nan 0.000 0.427 37 L N 5.041 126.281 121.223 0.027 0.000 2.483 37 L HA 0.100 4.430 4.340 -0.018 0.000 0.275 37 L C 0.256 177.142 176.870 0.028 0.000 1.220 37 L CA -0.137 54.736 54.840 0.055 0.000 0.833 37 L CB 0.169 42.279 42.059 0.086 0.000 1.102 37 L HN 0.538 nan 8.230 nan 0.000 0.490 38 L N 3.320 124.558 121.223 0.025 0.000 2.461 38 L HA 0.058 4.388 4.340 -0.018 0.000 0.272 38 L C -1.304 175.554 176.870 -0.019 0.000 1.197 38 L CA -1.352 53.487 54.840 -0.002 0.000 0.836 38 L CB 0.193 42.243 42.059 -0.015 0.000 1.105 38 L HN 0.457 nan 8.230 nan 0.000 0.477 39 P HA -0.090 nan 4.420 nan 0.000 0.217 39 P C -0.247 177.028 177.300 -0.042 0.000 1.150 39 P CA 0.896 63.974 63.100 -0.036 0.000 0.832 39 P CB 0.262 31.941 31.700 -0.036 0.000 0.787 40 S N -3.121 112.550 115.700 -0.049 0.000 2.552 40 S HA 0.547 5.007 4.470 -0.018 0.000 0.272 40 S C -1.337 173.212 174.600 -0.084 0.000 1.150 40 S CA -0.833 57.327 58.200 -0.067 0.000 0.849 40 S CB 1.555 64.719 63.200 -0.060 0.000 1.113 40 S HN -0.216 nan 8.310 nan 0.000 0.458 41 V N 1.434 121.274 119.914 -0.124 0.000 2.686 41 V HA 0.658 4.767 4.120 -0.018 0.000 0.306 41 V C -0.187 175.793 176.094 -0.190 0.000 1.065 41 V CA -0.596 61.615 62.300 -0.149 0.000 0.894 41 V CB 2.051 33.768 31.823 -0.177 0.000 1.004 41 V HN 0.988 nan 8.190 nan 0.000 0.424 42 S N 2.612 118.217 115.700 -0.157 0.000 2.554 42 S HA 0.817 5.276 4.470 -0.018 0.000 0.278 42 S C 0.571 175.035 174.600 -0.226 0.000 1.242 42 S CA 0.532 58.633 58.200 -0.166 0.000 1.051 42 S CB 1.403 64.549 63.200 -0.089 0.000 0.986 42 S HN 1.729 nan 8.310 nan 0.000 0.502 43 G N 2.004 110.593 108.800 -0.350 0.000 2.584 43 G HA2 -0.058 3.891 3.960 -0.018 0.000 0.229 43 G HA3 -0.058 3.891 3.960 -0.018 0.000 0.229 43 G C 0.826 175.348 174.900 -0.631 0.000 1.320 43 G CA 0.017 44.840 45.100 -0.461 0.000 0.891 43 G HN 1.147 nan 8.290 nan 0.000 0.573 44 A N -0.507 122.172 122.820 -0.235 0.000 2.015 44 A HA 0.321 4.630 4.320 -0.018 0.000 0.219 44 A C 2.827 180.385 177.584 -0.042 0.000 1.163 44 A CA 2.406 54.446 52.037 0.006 0.000 0.646 44 A CB -0.946 18.148 19.000 0.157 0.000 0.806 44 A HN 2.355 nan 8.150 nan 0.000 0.448 45 G N -0.573 108.155 108.800 -0.120 0.000 2.535 45 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.218 45 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.218 45 G C 1.547 176.315 174.900 -0.220 0.000 1.122 45 G CA 0.855 45.883 45.100 -0.121 0.000 0.769 45 G HN 0.590 nan 8.290 nan 0.000 0.549 46 R N -0.850 119.383 120.500 -0.445 0.000 2.189 46 R HA 0.009 4.338 4.340 -0.018 0.000 0.223 46 R C -0.273 175.597 176.300 -0.717 0.000 1.092 46 R CA 0.421 56.104 56.100 -0.696 0.000 0.989 46 R CB -0.092 29.547 30.300 -1.102 0.000 0.876 46 R HN 0.374 nan 8.270 nan 0.000 0.457 47 Y N 0.455 120.725 120.300 -0.051 0.000 2.328 47 Y HA 0.273 4.812 4.550 -0.017 0.000 0.337 47 Y C -0.362 175.532 175.900 -0.010 0.000 0.966 47 Y CA -1.488 56.600 58.100 -0.019 0.000 1.136 47 Y CB 1.347 39.786 38.460 -0.034 0.000 1.170 47 Y HN -0.099 nan 8.280 nan 0.000 0.470 48 L N 4.791 126.094 121.223 0.134 0.000 2.326 48 L HA 0.499 4.828 4.340 -0.018 0.000 0.278 48 L C -1.058 175.871 176.870 0.098 0.000 1.092 48 L CA -0.343 54.553 54.840 0.094 0.000 0.810 48 L CB 0.487 42.589 42.059 0.071 0.000 1.153 48 L HN 0.568 nan 8.230 nan 0.000 0.439 49 L N 6.300 127.556 121.223 0.056 0.000 2.272 49 L HA 0.454 4.783 4.340 -0.018 0.000 0.289 49 L C -0.308 176.493 176.870 -0.114 0.000 1.032 49 L CA -0.277 54.554 54.840 -0.015 0.000 0.810 49 L CB 1.225 43.262 42.059 -0.037 0.000 1.205 49 L HN 0.634 nan 8.230 nan 0.000 0.422 50 M N 3.524 123.072 119.600 -0.085 0.000 2.101 50 M HA 0.348 4.818 4.480 -0.018 0.000 0.340 50 M C -0.796 175.406 176.300 -0.164 0.000 1.057 50 M CA -0.541 54.744 55.300 -0.025 0.000 0.984 50 M CB 1.103 33.790 32.600 0.144 0.000 1.560 50 M HN 0.427 nan 8.290 nan 0.000 0.435 51 H N 5.303 124.443 119.070 0.117 0.000 2.705 51 H HA 0.446 4.992 4.556 -0.018 0.000 0.291 51 H C -0.778 174.499 175.328 -0.084 0.000 1.085 51 H CA -0.127 55.908 56.048 -0.022 0.000 1.357 51 H CB 0.627 30.443 29.762 0.090 0.000 1.419 51 H HN 0.573 nan 8.280 nan 0.000 0.462 52 L N 4.436 125.546 121.223 -0.188 0.000 2.322 52 L HA 0.407 4.736 4.340 -0.018 0.000 0.281 52 L C -0.515 176.122 176.870 -0.388 0.000 1.014 52 L CA -0.634 54.107 54.840 -0.165 0.000 0.815 52 L CB 1.098 43.085 42.059 -0.120 0.000 1.247 52 L HN 0.363 nan 8.230 nan 0.000 0.421 53 F N 1.758 121.624 119.950 -0.140 0.000 2.467 53 F HA 0.348 4.865 4.527 -0.017 0.000 0.336 53 F C 0.523 176.203 175.800 -0.200 0.000 1.123 53 F CA -1.025 56.890 58.000 -0.141 0.000 0.964 53 F CB 1.445 40.369 39.000 -0.125 0.000 1.136 53 F HN 0.548 nan 8.300 nan 0.000 0.447 54 N N 1.450 120.131 118.700 -0.030 0.000 2.327 54 N HA -0.016 4.714 4.740 -0.018 0.000 0.257 54 N C 0.665 176.152 175.510 -0.038 0.000 1.281 54 N CA -0.238 52.734 53.050 -0.130 0.000 0.942 54 N CB 0.144 38.553 38.487 -0.130 0.000 1.199 54 N HN 0.460 nan 8.380 nan 0.000 0.532 55 Y N -0.850 119.435 120.300 -0.025 0.000 2.207 55 Y HA -0.116 4.423 4.550 -0.018 0.000 0.287 55 Y C 1.357 177.249 175.900 -0.014 0.000 1.156 55 Y CA 1.358 59.442 58.100 -0.027 0.000 1.182 55 Y CB -0.470 37.979 38.460 -0.018 0.000 0.979 55 Y HN 0.522 nan 8.280 nan 0.000 0.521 56 D N -1.531 118.957 120.400 0.148 0.000 2.349 56 D HA 0.110 4.739 4.640 -0.018 0.000 0.224 56 D C 1.947 178.294 176.300 0.078 0.000 1.029 56 D CA 1.089 55.144 54.000 0.092 0.000 0.879 56 D CB -0.041 40.803 40.800 0.073 0.000 0.906 56 D HN 0.433 nan 8.370 nan 0.000 0.528 57 G N 0.732 109.591 108.800 0.099 0.000 2.175 57 G HA2 -0.260 3.689 3.960 -0.018 0.000 0.244 57 G HA3 -0.260 3.689 3.960 -0.018 0.000 0.244 57 G C 0.315 175.334 174.900 0.197 0.000 0.982 57 G CA -0.372 44.816 45.100 0.147 0.000 0.641 57 G HN 0.201 nan 8.290 nan 0.000 0.527 58 N N 0.537 119.294 118.700 0.095 0.000 2.482 58 N HA 0.520 5.250 4.740 -0.018 0.000 0.260 58 N C 0.054 175.527 175.510 -0.062 0.000 1.236 58 N CA 1.039 54.104 53.050 0.025 0.000 0.938 58 N CB 1.385 39.865 38.487 -0.012 0.000 1.128 58 N HN 0.321 nan 8.380 nan 0.000 0.448 59 T N 0.260 114.708 114.554 -0.177 0.000 2.903 59 T HA 0.719 5.058 4.350 -0.018 0.000 0.299 59 T C -0.681 173.834 174.700 -0.307 0.000 1.093 59 T CA -0.797 61.048 62.100 -0.425 0.000 1.002 59 T CB 0.603 68.951 68.868 -0.866 0.000 1.127 59 T HN 0.430 nan 8.240 nan 0.000 0.488 60 I N 0.214 120.592 120.570 -0.321 0.000 2.785 60 I HA 0.774 4.934 4.170 -0.018 0.000 0.302 60 I C -0.758 175.250 176.117 -0.182 0.000 1.069 60 I CA -0.832 60.338 61.300 -0.216 0.000 1.045 60 I CB 2.608 40.492 38.000 -0.194 0.000 1.236 60 I HN 0.425 nan 8.210 nan 0.000 0.429 61 T N 3.967 118.437 114.554 -0.140 0.000 2.779 61 T HA 0.544 4.884 4.350 -0.018 0.000 0.280 61 T C -0.342 174.374 174.700 0.026 0.000 0.987 61 T CA -0.440 61.623 62.100 -0.062 0.000 0.966 61 T CB 1.640 70.538 68.868 0.051 0.000 0.933 61 T HN 0.415 nan 8.240 nan 0.000 0.442 62 V N 2.740 122.712 119.914 0.097 0.000 2.398 62 V HA 0.699 4.808 4.120 -0.018 0.000 0.286 62 V C 0.337 176.590 176.094 0.265 0.000 1.026 62 V CA -1.076 61.340 62.300 0.194 0.000 0.868 62 V CB 1.354 33.236 31.823 0.097 0.000 0.982 62 V HN 1.063 nan 8.190 nan 0.000 0.443 63 A N 5.083 128.106 122.820 0.338 0.000 2.276 63 A HA 0.733 5.042 4.320 -0.018 0.000 0.300 63 A C -0.514 177.209 177.584 0.231 0.000 1.235 63 A CA -0.339 51.820 52.037 0.204 0.000 0.867 63 A CB 0.641 19.651 19.000 0.017 0.000 1.137 63 A HN 0.693 nan 8.150 nan 0.000 0.527 64 V N 3.539 123.593 119.914 0.234 0.000 2.487 64 V HA 0.211 4.320 4.120 -0.018 0.000 0.298 64 V C -0.299 175.959 176.094 0.274 0.000 1.028 64 V CA -0.838 61.600 62.300 0.230 0.000 0.860 64 V CB 1.781 33.688 31.823 0.139 0.000 0.991 64 V HN 0.957 nan 8.190 nan 0.000 0.427 65 D N 3.481 124.070 120.400 0.316 0.000 2.358 65 D HA 0.034 4.663 4.640 -0.018 0.000 0.258 65 D C 1.150 177.503 176.300 0.089 0.000 1.223 65 D CA 0.025 54.145 54.000 0.199 0.000 0.886 65 D CB 1.964 42.915 40.800 0.253 0.000 1.120 65 D HN 0.479 nan 8.370 nan 0.000 0.482 66 V N 2.130 122.037 119.914 -0.011 0.000 3.141 66 V HA -0.105 4.004 4.120 -0.018 0.000 0.265 66 V C 1.853 177.961 176.094 0.024 0.000 1.126 66 V CA 1.762 64.064 62.300 0.003 0.000 1.141 66 V CB -1.086 30.720 31.823 -0.028 0.000 0.743 66 V HN 0.666 nan 8.190 nan 0.000 0.492 67 T N -0.893 113.671 114.554 0.017 0.000 3.043 67 T HA 0.014 4.354 4.350 -0.018 0.000 0.263 67 T C 1.254 176.026 174.700 0.121 0.000 1.094 67 T CA 1.176 63.298 62.100 0.038 0.000 1.127 67 T CB -0.401 68.462 68.868 -0.009 0.000 0.905 67 T HN 0.707 nan 8.240 nan 0.000 0.490 68 N N -0.642 118.164 118.700 0.178 0.000 2.036 68 N HA 0.143 4.872 4.740 -0.018 0.000 0.228 68 N C 0.343 176.034 175.510 0.300 0.000 1.368 68 N CA 0.114 53.361 53.050 0.328 0.000 0.846 68 N CB 0.258 38.903 38.487 0.263 0.000 1.145 68 N HN 0.206 nan 8.380 nan 0.000 0.502 69 V N 0.100 120.117 119.914 0.171 0.000 4.349 69 V HA -0.293 3.816 4.120 -0.018 0.000 0.247 69 V C -0.468 175.682 176.094 0.094 0.000 0.442 69 V CA 1.293 63.629 62.300 0.059 0.000 0.865 69 V CB -2.598 29.148 31.823 -0.128 0.000 0.887 69 V HN 0.617 nan 8.190 nan 0.000 1.302 70 Y N 0.499 120.842 120.300 0.072 0.000 2.365 70 Y HA 0.556 5.097 4.550 -0.015 0.000 0.340 70 Y C 0.600 176.600 175.900 0.167 0.000 1.016 70 Y CA -0.627 57.530 58.100 0.095 0.000 1.196 70 Y CB 0.807 39.334 38.460 0.113 0.000 1.167 70 Y HN 0.311 nan 8.280 nan 0.000 0.509 71 I N 7.544 128.066 120.570 -0.079 0.000 2.471 71 I HA -0.075 4.085 4.170 -0.018 0.000 0.286 71 I C 0.784 177.105 176.117 0.340 0.000 1.079 71 I CA 0.140 61.519 61.300 0.131 0.000 1.398 71 I CB 0.866 38.932 38.000 0.111 0.000 1.403 71 I HN 0.781 nan 8.210 nan 0.000 0.530 72 M N 4.248 124.100 119.600 0.419 0.000 2.545 72 M HA 0.305 4.775 4.480 -0.018 0.000 0.264 72 M C 0.832 177.349 176.300 0.361 0.000 1.155 72 M CA 0.351 55.971 55.300 0.535 0.000 1.162 72 M CB -0.162 32.702 32.600 0.440 0.000 1.330 72 M HN 0.761 nan 8.290 nan 0.000 0.479 73 G N -0.384 108.496 108.800 0.134 0.000 2.320 73 G HA2 0.455 4.405 3.960 -0.018 0.000 0.296 73 G HA3 0.455 4.405 3.960 -0.018 0.000 0.296 73 G C -2.238 172.661 174.900 -0.001 0.000 1.306 73 G CA -0.643 44.311 45.100 -0.242 0.000 0.836 73 G HN 0.276 nan 8.290 nan 0.000 0.517 74 Y N -2.146 117.956 120.300 -0.330 0.000 2.656 74 Y HA 0.820 5.358 4.550 -0.019 0.000 0.334 74 Y C -1.651 173.816 175.900 -0.723 0.000 1.179 74 Y CA -1.644 56.247 58.100 -0.348 0.000 1.050 74 Y CB 1.599 39.906 38.460 -0.256 0.000 1.308 74 Y HN 0.846 nan 8.280 nan 0.000 0.456 75 L N 2.545 123.220 121.223 -0.912 0.000 2.313 75 L HA 0.957 5.286 4.340 -0.018 0.000 0.283 75 L C -0.938 175.777 176.870 -0.258 0.000 1.013 75 L CA -0.753 53.600 54.840 -0.812 0.000 0.816 75 L CB 1.470 42.809 42.059 -1.200 0.000 1.236 75 L HN 0.970 nan 8.230 nan 0.000 0.419 76 A N 5.233 128.008 122.820 -0.076 0.000 2.410 76 A HA 0.643 4.953 4.320 -0.018 0.000 0.289 76 A C 0.028 177.587 177.584 -0.040 0.000 1.200 76 A CA -0.036 51.991 52.037 -0.016 0.000 0.751 76 A CB 0.484 19.534 19.000 0.083 0.000 1.161 76 A HN 1.227 nan 8.150 nan 0.000 0.459 77 L N 2.307 123.482 121.223 -0.080 0.000 4.932 77 L HA -0.342 3.988 4.340 -0.018 0.000 0.053 77 L C 1.527 178.359 176.870 -0.063 0.000 3.391 77 L CA 3.537 58.342 54.840 -0.058 0.000 1.344 77 L CB -1.002 41.036 42.059 -0.034 0.000 3.088 77 L HN 1.228 nan 8.230 nan 0.000 0.942 78 T N -2.928 111.596 114.554 -0.050 0.000 3.134 78 T HA 0.451 4.791 4.350 -0.018 0.000 0.260 78 T C 0.313 174.947 174.700 -0.110 0.000 1.027 78 T CA 0.460 62.523 62.100 -0.062 0.000 0.913 78 T CB -0.533 68.314 68.868 -0.035 0.000 1.046 78 T HN 0.641 nan 8.240 nan 0.000 0.553 79 T N 2.820 117.281 114.554 -0.155 0.000 2.812 79 T HA 0.603 4.942 4.350 -0.018 0.000 0.282 79 T C -0.097 174.305 174.700 -0.497 0.000 0.990 79 T CA -0.710 61.190 62.100 -0.333 0.000 0.960 79 T CB 1.690 70.326 68.868 -0.386 0.000 0.948 79 T HN 0.449 nan 8.240 nan 0.000 0.438 80 S N 2.521 117.891 115.700 -0.551 0.000 2.617 80 S HA 0.726 5.186 4.470 -0.018 0.000 0.283 80 S C -1.247 172.787 174.600 -0.942 0.000 1.189 80 S CA -0.734 57.106 58.200 -0.600 0.000 1.036 80 S CB 0.545 63.662 63.200 -0.139 0.000 1.014 80 S HN 0.623 nan 8.310 nan 0.000 0.522 81 Y N 0.433 120.163 120.300 -0.951 0.000 2.406 81 Y HA 0.649 5.193 4.550 -0.009 0.000 0.340 81 Y C -0.930 174.340 175.900 -1.051 0.000 0.975 81 Y CA -0.967 56.589 58.100 -0.907 0.000 1.056 81 Y CB 1.525 39.245 38.460 -1.234 0.000 1.210 81 Y HN 0.669 nan 8.280 nan 0.000 0.448 82 F N 2.031 121.858 119.950 -0.206 0.000 2.551 82 F HA 0.532 5.050 4.527 -0.015 0.000 0.316 82 F C -0.545 175.203 175.800 -0.087 0.000 1.089 82 F CA -1.250 56.667 58.000 -0.138 0.000 0.915 82 F CB 1.118 40.089 39.000 -0.048 0.000 1.186 82 F HN 0.251 nan 8.300 nan 0.000 0.456 83 F N 1.130 121.261 119.950 0.302 0.000 2.595 83 F HA 0.024 4.537 4.527 -0.022 0.000 0.359 83 F C 1.128 177.042 175.800 0.191 0.000 1.147 83 F CA -0.229 57.920 58.000 0.248 0.000 1.341 83 F CB 0.205 39.391 39.000 0.310 0.000 1.104 83 F HN 0.352 nan 8.300 nan 0.000 0.603 84 N N 3.205 122.127 118.700 0.370 0.000 2.895 84 N HA 0.084 4.813 4.740 -0.018 0.000 0.277 84 N C -1.051 174.581 175.510 0.203 0.000 1.185 84 N CA -0.065 53.114 53.050 0.214 0.000 1.106 84 N CB -0.566 38.008 38.487 0.144 0.000 1.422 84 N HN 0.682 nan 8.380 nan 0.000 0.521 85 E N 0.987 121.307 120.200 0.200 0.000 2.375 85 E HA 0.314 4.654 4.350 -0.018 0.000 0.280 85 E C -2.595 174.071 176.600 0.110 0.000 0.972 85 E CA -1.691 54.798 56.400 0.148 0.000 0.782 85 E CB 1.129 30.930 29.700 0.168 0.000 1.229 85 E HN -0.057 nan 8.360 nan 0.000 0.439 86 P HA -0.209 nan 4.420 nan 0.000 0.216 86 P C 1.273 178.605 177.300 0.054 0.000 1.153 86 P CA 2.527 65.653 63.100 0.043 0.000 0.858 86 P CB 0.067 31.783 31.700 0.026 0.000 0.789 87 A N -0.226 122.632 122.820 0.063 0.000 1.933 87 A HA -0.099 4.210 4.320 -0.018 0.000 0.218 87 A C 2.306 179.982 177.584 0.154 0.000 1.175 87 A CA 2.071 54.163 52.037 0.091 0.000 0.628 87 A CB -1.504 17.515 19.000 0.032 0.000 0.814 87 A HN 0.215 nan 8.150 nan 0.000 0.444 88 A N -0.211 122.727 122.820 0.198 0.000 1.929 88 A HA -0.098 4.212 4.320 -0.018 0.000 0.216 88 A C 1.793 179.373 177.584 -0.006 0.000 1.176 88 A CA 1.878 54.062 52.037 0.244 0.000 0.628 88 A CB -0.635 18.630 19.000 0.443 0.000 0.816 88 A HN 0.566 nan 8.150 nan 0.000 0.444 89 D N -0.483 119.900 120.400 -0.028 0.000 2.123 89 D HA -0.182 4.448 4.640 -0.018 0.000 0.196 89 D C 1.790 177.981 176.300 -0.181 0.000 0.992 89 D CA 1.447 55.353 54.000 -0.156 0.000 0.833 89 D CB -0.158 40.599 40.800 -0.071 0.000 0.954 89 D HN 0.236 nan 8.370 nan 0.000 0.455 90 L N 0.701 121.897 121.223 -0.045 0.000 2.012 90 L HA -0.080 4.249 4.340 -0.018 0.000 0.210 90 L C 2.204 179.108 176.870 0.057 0.000 1.073 90 L CA 2.335 57.203 54.840 0.045 0.000 0.748 90 L CB -1.224 40.919 42.059 0.140 0.000 0.891 90 L HN 0.116 nan 8.230 nan 0.000 0.431 91 A N -0.701 122.086 122.820 -0.056 0.000 1.948 91 A HA -0.263 4.046 4.320 -0.018 0.000 0.220 91 A C 2.429 179.745 177.584 -0.447 0.000 1.177 91 A CA 2.246 54.035 52.037 -0.414 0.000 0.636 91 A CB -1.295 17.432 19.000 -0.456 0.000 0.815 91 A HN 0.724 nan 8.150 nan 0.000 0.449 92 S N -0.600 114.663 115.700 -0.729 0.000 2.537 92 S HA -0.177 4.282 4.470 -0.018 0.000 0.240 92 S C 1.613 175.930 174.600 -0.473 0.000 0.981 92 S CA 1.254 58.850 58.200 -1.006 0.000 0.948 92 S CB -0.461 61.829 63.200 -1.517 0.000 0.759 92 S HN 0.718 nan 8.310 nan 0.000 0.531 93 Q N -0.853 118.723 119.800 -0.374 0.000 2.311 93 Q HA 0.069 4.398 4.340 -0.018 0.000 0.203 93 Q C 0.885 176.533 176.000 -0.587 0.000 0.954 93 Q CA 1.134 56.655 55.803 -0.470 0.000 0.885 93 Q CB -0.101 28.293 28.738 -0.573 0.000 0.963 93 Q HN 0.826 nan 8.270 nan 0.000 0.471 94 Y N -1.130 119.074 120.300 -0.160 0.000 2.589 94 Y HA 0.139 4.677 4.550 -0.018 0.000 0.271 94 Y C 0.725 176.540 175.900 -0.142 0.000 1.107 94 Y CA -0.563 57.482 58.100 -0.090 0.000 1.273 94 Y CB 0.873 39.354 38.460 0.036 0.000 1.266 94 Y HN -0.131 nan 8.280 nan 0.000 0.504 95 V N -3.811 116.019 119.914 -0.141 0.000 2.667 95 V HA 0.456 4.565 4.120 -0.018 0.000 0.308 95 V C -0.194 175.777 176.094 -0.206 0.000 1.048 95 V CA -1.530 60.553 62.300 -0.362 0.000 0.928 95 V CB 1.276 32.587 31.823 -0.855 0.000 1.004 95 V HN 0.337 nan 8.190 nan 0.000 0.444 96 F N 0.299 120.311 119.950 0.104 0.000 3.034 96 F HA -0.176 4.341 4.527 -0.015 0.000 0.286 96 F C 1.578 177.409 175.800 0.052 0.000 0.804 96 F CA 0.973 59.018 58.000 0.075 0.000 1.161 96 F CB -2.148 36.892 39.000 0.067 0.000 1.317 96 F HN 0.746 nan 8.300 nan 0.000 0.453 97 R N -0.324 120.265 120.500 0.148 0.000 2.159 97 R HA -0.092 4.238 4.340 -0.018 0.000 0.237 97 R C 1.697 178.030 176.300 0.057 0.000 1.131 97 R CA 1.511 57.648 56.100 0.062 0.000 0.982 97 R CB -0.304 29.998 30.300 0.004 0.000 0.868 97 R HN 0.319 nan 8.270 nan 0.000 0.453 98 S N 0.454 116.202 115.700 0.080 0.000 2.603 98 S HA 0.147 4.606 4.470 -0.018 0.000 0.220 98 S C 0.581 175.202 174.600 0.036 0.000 0.967 98 S CA -0.105 58.126 58.200 0.051 0.000 0.920 98 S CB 0.313 63.547 63.200 0.057 0.000 0.773 98 S HN 0.344 nan 8.310 nan 0.000 0.529 99 A N 1.657 124.503 122.820 0.043 0.000 2.520 99 A HA 0.194 4.504 4.320 -0.018 0.000 0.235 99 A C 1.243 178.808 177.584 -0.033 0.000 1.065 99 A CA -0.082 51.948 52.037 -0.013 0.000 0.764 99 A CB 0.231 19.207 19.000 -0.039 0.000 1.002 99 A HN 0.430 nan 8.150 nan 0.000 0.502 100 R N 0.337 120.806 120.500 -0.052 0.000 2.115 100 R HA -0.037 4.292 4.340 -0.018 0.000 0.226 100 R C 0.718 176.975 176.300 -0.072 0.000 1.100 100 R CA 1.569 57.639 56.100 -0.051 0.000 0.980 100 R CB -0.084 30.189 30.300 -0.045 0.000 0.875 100 R HN 0.861 nan 8.270 nan 0.000 0.445 101 R N 0.357 120.790 120.500 -0.112 0.000 2.740 101 R HA 0.385 4.714 4.340 -0.018 0.000 0.273 101 R C -1.480 174.701 176.300 -0.198 0.000 0.998 101 R CA -0.929 55.087 56.100 -0.140 0.000 0.900 101 R CB 1.529 31.738 30.300 -0.153 0.000 1.223 101 R HN -0.220 nan 8.270 nan 0.000 0.466 102 K N 3.151 123.446 120.400 -0.176 0.000 2.358 102 K HA 0.402 4.712 4.320 -0.018 0.000 0.260 102 K C -1.106 175.355 176.600 -0.232 0.000 0.956 102 K CA -0.632 55.551 56.287 -0.175 0.000 0.834 102 K CB 1.284 33.766 32.500 -0.030 0.000 1.102 102 K HN 0.607 nan 8.250 nan 0.000 0.431 103 I N 3.548 123.880 120.570 -0.396 0.000 2.336 103 I HA 0.146 4.306 4.170 -0.018 0.000 0.292 103 I C -0.082 175.931 176.117 -0.173 0.000 0.991 103 I CA -0.655 60.429 61.300 -0.360 0.000 1.227 103 I CB 1.995 39.634 38.000 -0.601 0.000 1.366 103 I HN 0.575 nan 8.210 nan 0.000 0.466 104 T N 7.410 121.908 114.554 -0.092 0.000 2.729 104 T HA 0.389 4.729 4.350 -0.018 0.000 0.296 104 T C 0.268 174.945 174.700 -0.039 0.000 0.928 104 T CA -0.507 61.587 62.100 -0.010 0.000 1.045 104 T CB 0.250 69.124 68.868 0.011 0.000 0.902 104 T HN 0.272 nan 8.240 nan 0.000 0.500 105 L N 5.824 127.022 121.223 -0.041 0.000 2.506 105 L HA 0.183 4.513 4.340 -0.018 0.000 0.281 105 L C -1.268 175.436 176.870 -0.277 0.000 1.228 105 L CA -1.476 53.254 54.840 -0.184 0.000 0.850 105 L CB 0.175 42.048 42.059 -0.309 0.000 1.110 105 L HN 0.431 nan 8.230 nan 0.000 0.496 106 P HA 0.129 nan 4.420 nan 0.000 0.228 106 P C -1.504 175.759 177.300 -0.063 0.000 1.764 106 P CA 0.110 63.118 63.100 -0.154 0.000 0.929 106 P CB -0.403 31.297 31.700 0.000 0.000 1.675 107 Y N -3.493 116.947 120.300 0.232 0.000 2.662 107 Y HA 0.479 5.015 4.550 -0.024 0.000 0.334 107 Y C 0.178 176.247 175.900 0.282 0.000 1.185 107 Y CA -1.538 56.691 58.100 0.215 0.000 1.074 107 Y CB 0.027 38.605 38.460 0.196 0.000 1.330 107 Y HN -0.094 nan 8.280 nan 0.000 0.458 108 S N -0.077 115.843 115.700 0.367 0.000 2.641 108 S HA 0.497 4.957 4.470 -0.018 0.000 0.261 108 S C 0.961 175.516 174.600 -0.074 0.000 1.257 108 S CA -0.067 58.269 58.200 0.227 0.000 0.983 108 S CB 0.919 64.196 63.200 0.128 0.000 0.990 108 S HN 1.435 nan 8.310 nan 0.000 0.572 109 G N 0.069 108.545 108.800 -0.540 0.000 3.189 109 G HA2 0.147 4.097 3.960 -0.018 0.000 0.225 109 G HA3 0.147 4.097 3.960 -0.018 0.000 0.225 109 G C 0.225 174.786 174.900 -0.566 0.000 1.159 109 G CA -0.375 43.867 45.100 -1.430 0.000 0.763 109 G HN 0.908 nan 8.290 nan 0.000 0.549 110 N N -1.340 117.247 118.700 -0.188 0.000 2.467 110 N HA 0.139 4.868 4.740 -0.018 0.000 0.262 110 N C 0.702 176.167 175.510 -0.074 0.000 1.234 110 N CA -0.663 52.321 53.050 -0.109 0.000 0.952 110 N CB 0.749 39.243 38.487 0.011 0.000 1.158 110 N HN -0.054 nan 8.380 nan 0.000 0.463 111 Y N -0.303 119.980 120.300 -0.028 0.000 2.165 111 Y HA -0.129 4.409 4.550 -0.020 0.000 0.286 111 Y C 2.081 177.961 175.900 -0.034 0.000 1.155 111 Y CA 1.252 59.330 58.100 -0.037 0.000 1.164 111 Y CB -0.366 38.089 38.460 -0.008 0.000 0.978 111 Y HN 0.615 nan 8.280 nan 0.000 0.513 112 E N -0.148 120.146 120.200 0.157 0.000 2.058 112 E HA -0.175 4.164 4.350 -0.018 0.000 0.194 112 E C 2.364 178.995 176.600 0.050 0.000 0.997 112 E CA 0.876 57.327 56.400 0.085 0.000 0.801 112 E CB -0.154 29.590 29.700 0.073 0.000 0.746 112 E HN 0.290 nan 8.360 nan 0.000 0.450 113 R N 0.347 120.874 120.500 0.045 0.000 2.081 113 R HA -0.032 4.297 4.340 -0.018 0.000 0.235 113 R C 2.643 178.922 176.300 -0.036 0.000 1.131 113 R CA 0.595 56.718 56.100 0.038 0.000 0.960 113 R CB -0.904 29.444 30.300 0.080 0.000 0.856 113 R HN 0.245 nan 8.270 nan 0.000 0.436 114 L N 0.812 121.989 121.223 -0.077 0.000 2.046 114 L HA -0.210 4.119 4.340 -0.018 0.000 0.208 114 L C 2.607 179.395 176.870 -0.135 0.000 1.077 114 L CA 1.425 56.149 54.840 -0.193 0.000 0.747 114 L CB -0.398 41.605 42.059 -0.095 0.000 0.896 114 L HN 0.226 nan 8.230 nan 0.000 0.432 115 Q N -0.203 119.571 119.800 -0.043 0.000 2.124 115 Q HA -0.201 4.128 4.340 -0.018 0.000 0.202 115 Q C 2.307 178.284 176.000 -0.039 0.000 0.977 115 Q CA 1.450 57.230 55.803 -0.039 0.000 0.850 115 Q CB -0.109 28.617 28.738 -0.019 0.000 0.901 115 Q HN 0.538 nan 8.270 nan 0.000 0.429 116 I N 0.452 121.007 120.570 -0.025 0.000 2.179 116 I HA -0.289 3.871 4.170 -0.018 0.000 0.242 116 I C 2.410 178.518 176.117 -0.015 0.000 1.088 116 I CA 1.034 62.331 61.300 -0.006 0.000 1.357 116 I CB -0.402 37.611 38.000 0.021 0.000 1.051 116 I HN 0.172 nan 8.210 nan 0.000 0.409 117 A N 0.568 123.354 122.820 -0.057 0.000 1.933 117 A HA -0.133 4.176 4.320 -0.018 0.000 0.218 117 A C 2.440 179.986 177.584 -0.064 0.000 1.175 117 A CA 1.846 53.848 52.037 -0.059 0.000 0.628 117 A CB -0.725 18.122 19.000 -0.255 0.000 0.814 117 A HN 0.451 nan 8.150 nan 0.000 0.444 118 A N -1.966 120.794 122.820 -0.099 0.000 2.067 118 A HA 0.378 4.687 4.320 -0.018 0.000 0.217 118 A C 1.965 179.527 177.584 -0.037 0.000 1.156 118 A CA 1.361 53.358 52.037 -0.067 0.000 0.683 118 A CB -0.896 18.058 19.000 -0.078 0.000 0.808 118 A HN 1.920 nan 8.150 nan 0.000 0.455 119 G N -1.228 107.554 108.800 -0.029 0.000 2.143 119 G HA2 -0.244 3.705 3.960 -0.018 0.000 0.248 119 G HA3 -0.244 3.705 3.960 -0.018 0.000 0.248 119 G C 0.039 174.927 174.900 -0.021 0.000 0.991 119 G CA 0.712 45.802 45.100 -0.017 0.000 0.689 119 G HN 0.608 nan 8.290 nan 0.000 0.522 120 K N 0.180 120.563 120.400 -0.030 0.000 2.543 120 K HA 0.430 4.739 4.320 -0.018 0.000 0.255 120 K C -2.795 173.780 176.600 -0.042 0.000 0.934 120 K CA -1.826 54.441 56.287 -0.033 0.000 0.810 120 K CB 3.351 35.830 32.500 -0.036 0.000 1.315 120 K HN 0.012 nan 8.250 nan 0.000 0.433 121 P HA 0.192 nan 4.420 nan 0.000 0.276 121 P C -0.121 177.130 177.300 -0.082 0.000 1.252 121 P CA -0.325 62.739 63.100 -0.060 0.000 0.802 121 P CB 0.876 32.545 31.700 -0.052 0.000 1.035 122 R N 0.341 120.765 120.500 -0.126 0.000 2.105 122 R HA -0.168 4.162 4.340 -0.018 0.000 0.239 122 R C 1.961 178.197 176.300 -0.107 0.000 1.135 122 R CA 1.678 57.688 56.100 -0.150 0.000 0.967 122 R CB -0.520 29.620 30.300 -0.267 0.000 0.861 122 R HN 0.519 nan 8.270 nan 0.000 0.442 123 E N 0.469 120.613 120.200 -0.094 0.000 2.273 123 E HA -0.190 4.149 4.350 -0.018 0.000 0.198 123 E C 1.129 177.697 176.600 -0.052 0.000 1.002 123 E CA 1.294 57.653 56.400 -0.067 0.000 0.828 123 E CB 0.082 29.749 29.700 -0.055 0.000 0.747 123 E HN 0.247 nan 8.360 nan 0.000 0.491 124 K N -0.421 119.948 120.400 -0.051 0.000 2.358 124 K HA 0.250 4.560 4.320 -0.018 0.000 0.200 124 K C -0.218 176.358 176.600 -0.040 0.000 1.030 124 K CA -0.062 56.201 56.287 -0.040 0.000 1.097 124 K CB 0.807 33.286 32.500 -0.034 0.000 0.862 124 K HN 0.053 nan 8.250 nan 0.000 0.534 125 I N 3.083 123.623 120.570 -0.049 0.000 2.307 125 I HA 0.212 4.372 4.170 -0.018 0.000 0.289 125 I C -2.448 173.642 176.117 -0.045 0.000 1.021 125 I CA -2.641 58.631 61.300 -0.046 0.000 1.224 125 I CB 1.025 38.994 38.000 -0.052 0.000 1.376 125 I HN -0.253 nan 8.210 nan 0.000 0.470 126 P HA 0.150 nan 4.420 nan 0.000 0.266 126 P C -0.559 176.716 177.300 -0.042 0.000 1.195 126 P CA 0.147 63.225 63.100 -0.037 0.000 0.768 126 P CB 0.496 32.179 31.700 -0.028 0.000 0.838 127 I N -1.029 119.512 120.570 -0.049 0.000 3.108 127 I HA 0.976 5.136 4.170 -0.018 0.000 0.312 127 I C 0.128 176.201 176.117 -0.073 0.000 1.095 127 I CA -0.964 60.302 61.300 -0.057 0.000 1.000 127 I CB 2.286 40.253 38.000 -0.054 0.000 1.229 127 I HN 0.581 nan 8.210 nan 0.000 0.454 128 G N 1.701 110.444 108.800 -0.095 0.000 2.369 128 G HA2 0.091 4.040 3.960 -0.018 0.000 0.293 128 G HA3 0.091 4.040 3.960 -0.018 0.000 0.293 128 G C -0.307 174.511 174.900 -0.136 0.000 1.301 128 G CA -0.551 44.468 45.100 -0.134 0.000 0.913 128 G HN 0.694 nan 8.290 nan 0.000 0.540 129 L N 0.343 121.471 121.223 -0.157 0.000 2.056 129 L HA 0.034 4.363 4.340 -0.018 0.000 0.207 129 L C -0.213 176.628 176.870 -0.048 0.000 1.078 129 L CA 1.670 56.455 54.840 -0.090 0.000 0.749 129 L CB -1.090 40.934 42.059 -0.059 0.000 0.901 129 L HN 0.362 nan 8.230 nan 0.000 0.433 130 P HA -0.188 nan 4.420 nan 0.000 0.215 130 P C 1.528 178.804 177.300 -0.038 0.000 1.153 130 P CA 1.838 64.969 63.100 0.051 0.000 0.853 130 P CB -0.004 31.761 31.700 0.108 0.000 0.788 131 A N -0.749 122.046 122.820 -0.042 0.000 1.933 131 A HA -0.189 4.121 4.320 -0.018 0.000 0.218 131 A C 2.131 179.669 177.584 -0.077 0.000 1.175 131 A CA 1.485 53.490 52.037 -0.053 0.000 0.628 131 A CB -1.662 17.309 19.000 -0.048 0.000 0.814 131 A HN 0.162 nan 8.150 nan 0.000 0.444 132 L N 0.378 121.551 121.223 -0.083 0.000 2.093 132 L HA -0.142 4.187 4.340 -0.018 0.000 0.208 132 L C 1.931 178.712 176.870 -0.149 0.000 1.085 132 L CA 2.717 57.508 54.840 -0.081 0.000 0.755 132 L CB -0.710 41.339 42.059 -0.016 0.000 0.904 132 L HN 0.528 nan 8.230 nan 0.000 0.435 133 D N -1.567 118.683 120.400 -0.250 0.000 2.104 133 D HA -0.221 4.409 4.640 -0.018 0.000 0.194 133 D C 1.877 178.049 176.300 -0.213 0.000 0.994 133 D CA 1.997 55.772 54.000 -0.375 0.000 0.830 133 D CB -0.048 40.310 40.800 -0.737 0.000 0.959 133 D HN 0.385 nan 8.370 nan 0.000 0.452 134 T N -0.338 114.131 114.554 -0.142 0.000 2.720 134 T HA -0.144 4.196 4.350 -0.018 0.000 0.268 134 T C 1.966 176.605 174.700 -0.101 0.000 1.037 134 T CA 1.605 63.652 62.100 -0.089 0.000 1.144 134 T CB -0.611 68.223 68.868 -0.056 0.000 0.864 134 T HN 0.316 nan 8.240 nan 0.000 0.444 135 A N 1.093 123.845 122.820 -0.113 0.000 1.902 135 A HA -0.009 4.300 4.320 -0.018 0.000 0.217 135 A C 2.295 179.774 177.584 -0.174 0.000 1.181 135 A CA 1.194 53.154 52.037 -0.129 0.000 0.623 135 A CB -0.781 18.149 19.000 -0.116 0.000 0.818 135 A HN 0.517 nan 8.150 nan 0.000 0.443 136 I N -0.177 120.287 120.570 -0.177 0.000 2.163 136 I HA -0.260 3.899 4.170 -0.018 0.000 0.243 136 I C 2.734 178.744 176.117 -0.179 0.000 1.085 136 I CA 1.573 62.752 61.300 -0.201 0.000 1.347 136 I CB -0.374 37.514 38.000 -0.186 0.000 1.044 136 I HN 0.229 nan 8.210 nan 0.000 0.408 137 S N 0.077 115.697 115.700 -0.135 0.000 2.359 137 S HA -0.198 4.262 4.470 -0.018 0.000 0.224 137 S C 2.072 176.627 174.600 -0.075 0.000 1.035 137 S CA 2.038 60.186 58.200 -0.086 0.000 1.018 137 S CB -0.449 62.721 63.200 -0.051 0.000 0.876 137 S HN 0.468 nan 8.310 nan 0.000 0.448 138 T N 2.747 117.247 114.554 -0.090 0.000 2.720 138 T HA 0.009 4.348 4.350 -0.018 0.000 0.268 138 T C 1.627 176.251 174.700 -0.126 0.000 1.037 138 T CA 1.013 63.063 62.100 -0.083 0.000 1.144 138 T CB -0.403 68.410 68.868 -0.091 0.000 0.864 138 T HN 0.283 nan 8.240 nan 0.000 0.444 139 L N 0.499 121.593 121.223 -0.214 0.000 2.465 139 L HA 0.089 4.418 4.340 -0.018 0.000 0.224 139 L C 2.186 178.911 176.870 -0.242 0.000 1.145 139 L CA 0.399 55.056 54.840 -0.305 0.000 0.834 139 L CB -0.535 41.170 42.059 -0.590 0.000 0.944 139 L HN 0.261 nan 8.230 nan 0.000 0.451 140 L N -1.086 119.993 121.223 -0.239 0.000 2.201 140 L HA -0.092 4.237 4.340 -0.018 0.000 0.212 140 L C 0.541 177.068 176.870 -0.570 0.000 1.105 140 L CA 0.816 55.430 54.840 -0.378 0.000 0.775 140 L CB -0.217 41.589 42.059 -0.423 0.000 0.913 140 L HN 0.342 nan 8.230 nan 0.000 0.440 141 H N -2.557 116.512 119.070 -0.001 0.000 2.667 141 H HA 0.166 4.708 4.556 -0.024 0.000 0.353 141 H C -1.292 174.077 175.328 0.067 0.000 1.072 141 H CA -1.071 55.015 56.048 0.063 0.000 1.214 141 H CB 1.230 31.018 29.762 0.044 0.000 1.600 141 H HN -0.163 nan 8.280 nan 0.000 0.527 142 Y N 2.847 123.231 120.300 0.140 0.000 2.632 142 Y HA 0.096 4.651 4.550 0.009 0.000 0.329 142 Y C -0.120 175.825 175.900 0.076 0.000 1.174 142 Y CA 0.499 58.650 58.100 0.086 0.000 1.469 142 Y CB 0.370 38.975 38.460 0.242 0.000 1.242 142 Y HN 0.548 nan 8.280 nan 0.000 0.540 143 D N 3.980 124.039 120.400 -0.569 0.000 2.318 143 D HA 0.049 4.678 4.640 -0.018 0.000 0.233 143 D C 0.422 176.443 176.300 -0.465 0.000 1.348 143 D CA 0.344 54.050 54.000 -0.490 0.000 0.983 143 D CB 0.831 41.520 40.800 -0.184 0.000 1.416 143 D HN 0.612 nan 8.370 nan 0.000 0.558 144 S N 1.546 116.887 115.700 -0.599 0.000 2.382 144 S HA -0.165 4.294 4.470 -0.018 0.000 0.228 144 S C 1.639 176.317 174.600 0.128 0.000 1.027 144 S CA 1.657 59.778 58.200 -0.132 0.000 0.991 144 S CB -0.253 62.957 63.200 0.016 0.000 0.823 144 S HN 0.398 nan 8.310 nan 0.000 0.469 145 T N 2.650 117.224 114.554 0.032 0.000 2.737 145 T HA 0.123 4.462 4.350 -0.018 0.000 0.265 145 T C 2.255 176.955 174.700 -0.000 0.000 1.038 145 T CA 1.408 63.531 62.100 0.039 0.000 1.144 145 T CB -0.863 68.013 68.868 0.012 0.000 0.866 145 T HN 0.638 nan 8.240 nan 0.000 0.434 146 A N 1.442 124.242 122.820 -0.032 0.000 1.933 146 A HA 0.192 4.501 4.320 -0.018 0.000 0.218 146 A C 2.635 180.198 177.584 -0.035 0.000 1.175 146 A CA 1.745 53.758 52.037 -0.041 0.000 0.628 146 A CB -1.062 17.905 19.000 -0.055 0.000 0.814 146 A HN 0.499 nan 8.150 nan 0.000 0.444 147 A N -0.071 122.740 122.820 -0.015 0.000 1.933 147 A HA 0.145 4.455 4.320 -0.018 0.000 0.218 147 A C 2.476 180.098 177.584 0.064 0.000 1.175 147 A CA 2.028 54.078 52.037 0.022 0.000 0.628 147 A CB -0.948 18.107 19.000 0.093 0.000 0.814 147 A HN 1.034 nan 8.150 nan 0.000 0.444 148 A N -0.391 122.452 122.820 0.040 0.000 1.883 148 A HA 0.084 4.393 4.320 -0.018 0.000 0.217 148 A C 2.435 179.974 177.584 -0.075 0.000 1.186 148 A CA 2.032 53.980 52.037 -0.148 0.000 0.624 148 A CB -1.431 17.343 19.000 -0.378 0.000 0.822 148 A HN 0.734 nan 8.150 nan 0.000 0.444 149 G N -0.651 108.114 108.800 -0.058 0.000 2.418 149 G HA2 0.014 3.964 3.960 -0.018 0.000 0.217 149 G HA3 0.014 3.964 3.960 -0.018 0.000 0.217 149 G C 1.766 176.643 174.900 -0.039 0.000 1.158 149 G CA 1.498 46.571 45.100 -0.046 0.000 0.771 149 G HN 0.824 nan 8.290 nan 0.000 0.545 150 A N 0.586 123.376 122.820 -0.049 0.000 1.908 150 A HA 0.043 4.352 4.320 -0.018 0.000 0.218 150 A C 2.444 179.991 177.584 -0.062 0.000 1.181 150 A CA 1.405 53.398 52.037 -0.074 0.000 0.627 150 A CB -0.439 18.491 19.000 -0.118 0.000 0.818 150 A HN 0.360 nan 8.150 nan 0.000 0.445 151 L N -0.788 120.422 121.223 -0.022 0.000 2.093 151 L HA -0.144 4.185 4.340 -0.018 0.000 0.208 151 L C 2.523 179.436 176.870 0.072 0.000 1.085 151 L CA 0.828 55.694 54.840 0.043 0.000 0.755 151 L CB -0.459 41.721 42.059 0.201 0.000 0.904 151 L HN 0.370 nan 8.230 nan 0.000 0.435 152 L N -1.096 120.162 121.223 0.059 0.000 2.042 152 L HA -0.217 4.112 4.340 -0.018 0.000 0.210 152 L C 2.488 179.390 176.870 0.053 0.000 1.076 152 L CA 0.934 55.824 54.840 0.083 0.000 0.749 152 L CB -0.530 41.546 42.059 0.028 0.000 0.893 152 L HN 0.067 nan 8.230 nan 0.000 0.432 153 V N -0.219 119.700 119.914 0.008 0.000 2.307 153 V HA -0.280 3.830 4.120 -0.018 0.000 0.245 153 V C 2.343 178.445 176.094 0.013 0.000 1.045 153 V CA 1.679 63.976 62.300 -0.005 0.000 1.024 153 V CB -0.399 31.405 31.823 -0.032 0.000 0.651 153 V HN 0.336 nan 8.190 nan 0.000 0.449 154 L N 0.093 121.319 121.223 0.004 0.000 2.017 154 L HA -0.153 4.177 4.340 -0.018 0.000 0.208 154 L C 2.192 179.093 176.870 0.051 0.000 1.073 154 L CA 1.959 56.806 54.840 0.011 0.000 0.745 154 L CB -0.514 41.521 42.059 -0.040 0.000 0.894 154 L HN 0.216 nan 8.230 nan 0.000 0.432 155 I N -0.649 119.958 120.570 0.061 0.000 2.163 155 I HA -0.346 3.813 4.170 -0.018 0.000 0.243 155 I C 2.535 178.700 176.117 0.081 0.000 1.085 155 I CA 1.679 63.014 61.300 0.058 0.000 1.347 155 I CB -0.359 37.676 38.000 0.059 0.000 1.044 155 I HN 0.429 nan 8.210 nan 0.000 0.408 156 Q N -0.255 119.609 119.800 0.106 0.000 2.172 156 Q HA -0.138 4.191 4.340 -0.018 0.000 0.200 156 Q C 2.071 178.117 176.000 0.078 0.000 0.964 156 Q CA 1.899 57.759 55.803 0.095 0.000 0.855 156 Q CB -0.174 28.601 28.738 0.061 0.000 0.918 156 Q HN 0.621 nan 8.270 nan 0.000 0.444 157 T N -2.842 111.762 114.554 0.083 0.000 3.100 157 T HA 0.013 4.353 4.350 -0.018 0.000 0.253 157 T C 1.613 176.450 174.700 0.228 0.000 1.118 157 T CA 0.977 63.156 62.100 0.132 0.000 1.058 157 T CB 0.086 69.006 68.868 0.086 0.000 0.953 157 T HN 0.361 nan 8.240 nan 0.000 0.515 158 T N -0.925 113.715 114.554 0.144 0.000 3.393 158 T HA 0.555 4.895 4.350 -0.018 0.000 0.231 158 T C 2.297 176.970 174.700 -0.046 0.000 0.983 158 T CA 0.478 62.642 62.100 0.108 0.000 1.272 158 T CB -0.712 68.280 68.868 0.206 0.000 1.214 158 T HN 0.201 nan 8.240 nan 0.000 0.368 159 A N 1.955 124.750 122.820 -0.042 0.000 1.902 159 A HA -0.071 4.239 4.320 -0.018 0.000 0.217 159 A C 2.362 179.847 177.584 -0.166 0.000 1.181 159 A CA 1.695 53.656 52.037 -0.127 0.000 0.623 159 A CB -0.775 18.148 19.000 -0.128 0.000 0.818 159 A HN 0.603 nan 8.150 nan 0.000 0.443 160 E N -0.062 120.102 120.200 -0.059 0.000 2.106 160 E HA -0.092 4.247 4.350 -0.018 0.000 0.192 160 E C 2.344 178.972 176.600 0.046 0.000 0.984 160 E CA 1.130 57.536 56.400 0.011 0.000 0.806 160 E CB -0.619 29.152 29.700 0.118 0.000 0.750 160 E HN 0.577 nan 8.360 nan 0.000 0.458 161 A N 1.761 124.594 122.820 0.022 0.000 1.940 161 A HA -0.108 4.201 4.320 -0.018 0.000 0.219 161 A C 2.448 179.971 177.584 -0.103 0.000 1.176 161 A CA 2.033 54.076 52.037 0.010 0.000 0.631 161 A CB -0.560 18.472 19.000 0.053 0.000 0.814 161 A HN 0.268 nan 8.150 nan 0.000 0.446 162 A N -0.234 122.469 122.820 -0.195 0.000 1.902 162 A HA -0.164 4.146 4.320 -0.018 0.000 0.217 162 A C 2.244 179.670 177.584 -0.263 0.000 1.181 162 A CA 1.599 53.483 52.037 -0.255 0.000 0.623 162 A CB -0.420 18.414 19.000 -0.277 0.000 0.818 162 A HN 0.558 nan 8.150 nan 0.000 0.443 163 R N -2.312 117.972 120.500 -0.360 0.000 2.115 163 R HA 0.074 4.403 4.340 -0.018 0.000 0.226 163 R C -0.679 175.209 176.300 -0.686 0.000 1.100 163 R CA 0.669 56.378 56.100 -0.652 0.000 0.980 163 R CB -0.040 29.569 30.300 -1.152 0.000 0.875 163 R HN 0.467 nan 8.270 nan 0.000 0.445 164 F N -0.520 119.394 119.950 -0.059 0.000 2.536 164 F HA 0.267 4.783 4.527 -0.018 0.000 0.322 164 F C 0.839 176.662 175.800 0.038 0.000 1.144 164 F CA -1.098 56.923 58.000 0.036 0.000 0.924 164 F CB 1.865 40.919 39.000 0.090 0.000 1.181 164 F HN -0.374 nan 8.300 nan 0.000 0.438 165 K N 2.004 122.533 120.400 0.216 0.000 2.103 165 K HA -0.241 4.069 4.320 -0.018 0.000 0.207 165 K C 1.906 178.608 176.600 0.169 0.000 1.048 165 K CA 1.716 58.086 56.287 0.139 0.000 0.930 165 K CB -0.378 32.189 32.500 0.111 0.000 0.716 165 K HN 0.697 nan 8.250 nan 0.000 0.444 166 Y N 0.825 121.199 120.300 0.124 0.000 2.165 166 Y HA -0.214 4.326 4.550 -0.018 0.000 0.286 166 Y C 1.571 177.508 175.900 0.062 0.000 1.155 166 Y CA 1.931 60.074 58.100 0.072 0.000 1.164 166 Y CB -0.091 38.393 38.460 0.040 0.000 0.978 166 Y HN 0.039 nan 8.280 nan 0.000 0.513 167 I N 0.061 120.697 120.570 0.109 0.000 2.252 167 I HA -0.252 3.907 4.170 -0.018 0.000 0.245 167 I C 2.514 178.626 176.117 -0.008 0.000 1.102 167 I CA 1.668 62.971 61.300 0.006 0.000 1.385 167 I CB -0.574 37.511 38.000 0.142 0.000 1.064 167 I HN 0.330 nan 8.210 nan 0.000 0.414 168 E N 1.269 121.501 120.200 0.053 0.000 2.049 168 E HA -0.321 4.018 4.350 -0.018 0.000 0.198 168 E C 2.172 178.819 176.600 0.079 0.000 1.007 168 E CA 1.797 58.257 56.400 0.100 0.000 0.809 168 E CB -0.044 29.665 29.700 0.015 0.000 0.749 168 E HN 0.535 nan 8.360 nan 0.000 0.450 169 Q N -0.421 119.364 119.800 -0.026 0.000 2.135 169 Q HA -0.193 4.136 4.340 -0.018 0.000 0.204 169 Q C 2.383 178.293 176.000 -0.150 0.000 0.981 169 Q CA 1.378 57.137 55.803 -0.073 0.000 0.856 169 Q CB -0.013 28.670 28.738 -0.092 0.000 0.902 169 Q HN 0.295 nan 8.270 nan 0.000 0.425 170 Q N 0.046 119.686 119.800 -0.267 0.000 2.084 170 Q HA -0.127 4.202 4.340 -0.018 0.000 0.202 170 Q C 2.122 178.015 176.000 -0.177 0.000 0.978 170 Q CA 0.981 56.617 55.803 -0.277 0.000 0.844 170 Q CB -0.045 28.471 28.738 -0.370 0.000 0.898 170 Q HN 0.414 nan 8.270 nan 0.000 0.426 171 I N 0.914 121.396 120.570 -0.147 0.000 2.315 171 I HA -0.213 3.947 4.170 -0.018 0.000 0.248 171 I C 2.245 178.183 176.117 -0.299 0.000 1.117 171 I CA 1.138 62.297 61.300 -0.236 0.000 1.404 171 I CB -1.148 36.672 38.000 -0.299 0.000 1.071 171 I HN 0.265 nan 8.210 nan 0.000 0.419 172 Q N 0.634 120.337 119.800 -0.161 0.000 2.135 172 Q HA -0.211 4.118 4.340 -0.018 0.000 0.204 172 Q C 2.020 177.933 176.000 -0.145 0.000 0.981 172 Q CA 1.443 57.176 55.803 -0.115 0.000 0.856 172 Q CB -0.104 28.646 28.738 0.020 0.000 0.902 172 Q HN 0.569 nan 8.270 nan 0.000 0.425 173 E N 0.264 120.391 120.200 -0.122 0.000 2.268 173 E HA -0.130 4.210 4.350 -0.018 0.000 0.195 173 E C 0.846 177.376 176.600 -0.116 0.000 0.995 173 E CA 0.545 56.886 56.400 -0.098 0.000 0.836 173 E CB 0.100 29.749 29.700 -0.084 0.000 0.763 173 E HN 0.186 nan 8.360 nan 0.000 0.491 174 R N 0.018 120.421 120.500 -0.162 0.000 2.702 174 R HA 0.252 4.581 4.340 -0.018 0.000 0.314 174 R C 1.289 177.452 176.300 -0.228 0.000 1.152 174 R CA -0.033 55.975 56.100 -0.153 0.000 1.097 174 R CB 0.550 30.767 30.300 -0.137 0.000 1.343 174 R HN 0.030 nan 8.270 nan 0.000 0.575 175 A N 0.056 122.656 122.820 -0.367 0.000 1.969 175 A HA -0.139 4.170 4.320 -0.018 0.000 0.218 175 A C 0.800 178.020 177.584 -0.607 0.000 1.169 175 A CA 1.242 52.907 52.037 -0.620 0.000 0.635 175 A CB -0.092 18.311 19.000 -0.996 0.000 0.810 175 A HN 0.414 nan 8.150 nan 0.000 0.445 176 Y N -2.244 118.065 120.300 0.016 0.000 2.563 176 Y HA 0.412 4.951 4.550 -0.019 0.000 0.250 176 Y C 0.613 176.523 175.900 0.016 0.000 1.126 176 Y CA -0.426 57.689 58.100 0.025 0.000 1.231 176 Y CB 0.499 38.965 38.460 0.011 0.000 1.288 176 Y HN 0.219 nan 8.280 nan 0.000 0.537 177 R N 1.071 121.621 120.500 0.085 0.000 2.510 177 R HA 0.268 4.597 4.340 -0.018 0.000 0.287 177 R C -1.713 174.587 176.300 0.000 0.000 1.084 177 R CA -0.520 55.609 56.100 0.049 0.000 0.934 177 R CB 1.064 31.394 30.300 0.051 0.000 1.201 177 R HN -0.073 nan 8.270 nan 0.000 0.431 178 D N 2.570 122.970 120.400 -0.000 0.000 2.372 178 D HA 0.132 4.761 4.640 -0.018 0.000 0.243 178 D C -0.404 175.882 176.300 -0.023 0.000 1.121 178 D CA 0.488 54.474 54.000 -0.023 0.000 0.898 178 D CB 1.473 42.261 40.800 -0.018 0.000 1.202 178 D HN 0.508 nan 8.370 nan 0.000 0.428 179 E N 0.221 120.400 120.200 -0.035 0.000 2.352 179 E HA 0.320 4.659 4.350 -0.018 0.000 0.280 179 E C -0.790 175.788 176.600 -0.037 0.000 0.930 179 E CA -0.914 55.467 56.400 -0.031 0.000 0.765 179 E CB 1.734 31.417 29.700 -0.029 0.000 1.219 179 E HN 0.206 nan 8.360 nan 0.000 0.434 180 V N 1.495 121.389 119.914 -0.032 0.000 2.928 180 V HA 0.236 4.346 4.120 -0.018 0.000 0.307 180 V C -2.124 173.947 176.094 -0.037 0.000 1.105 180 V CA -1.043 61.235 62.300 -0.037 0.000 1.223 180 V CB -0.343 31.460 31.823 -0.033 0.000 0.930 180 V HN 0.600 nan 8.190 nan 0.000 0.499 181 P HA 0.150 nan 4.420 nan 0.000 0.268 181 P C 0.112 177.403 177.300 -0.015 0.000 1.205 181 P CA 0.084 63.162 63.100 -0.035 0.000 0.771 181 P CB 0.573 32.244 31.700 -0.048 0.000 0.858 182 S N 1.322 117.031 115.700 0.016 0.000 2.576 182 S HA 0.036 4.495 4.470 -0.018 0.000 0.272 182 S C 1.458 176.076 174.600 0.029 0.000 1.352 182 S CA -0.202 58.024 58.200 0.045 0.000 1.021 182 S CB -0.136 63.139 63.200 0.124 0.000 0.887 182 S HN 0.405 nan 8.310 nan 0.000 0.542 183 S N 1.782 117.488 115.700 0.009 0.000 2.383 183 S HA -0.113 4.347 4.470 -0.018 0.000 0.229 183 S C 2.247 176.828 174.600 -0.031 0.000 1.030 183 S CA 1.142 59.332 58.200 -0.016 0.000 1.002 183 S CB -1.018 62.169 63.200 -0.021 0.000 0.829 183 S HN 0.910 nan 8.310 nan 0.000 0.467 184 A N 1.306 124.110 122.820 -0.027 0.000 1.902 184 A HA -0.128 4.181 4.320 -0.018 0.000 0.217 184 A C 2.342 179.881 177.584 -0.076 0.000 1.181 184 A CA 2.084 54.050 52.037 -0.120 0.000 0.623 184 A CB -1.385 17.451 19.000 -0.273 0.000 0.818 184 A HN 0.467 nan 8.150 nan 0.000 0.443 185 T N 0.629 115.252 114.554 0.115 0.000 2.652 185 T HA -0.143 4.197 4.350 -0.018 0.000 0.267 185 T C 1.807 176.488 174.700 -0.030 0.000 1.039 185 T CA 1.584 63.747 62.100 0.106 0.000 1.153 185 T CB -0.336 68.594 68.868 0.103 0.000 0.863 185 T HN 0.317 nan 8.240 nan 0.000 0.428 186 I N 1.291 121.835 120.570 -0.043 0.000 2.208 186 I HA -0.145 4.015 4.170 -0.018 0.000 0.245 186 I C 2.744 178.822 176.117 -0.065 0.000 1.097 186 I CA 1.187 62.443 61.300 -0.073 0.000 1.363 186 I CB -1.533 36.420 38.000 -0.077 0.000 1.051 186 I HN 0.258 nan 8.210 nan 0.000 0.413 187 S N 0.909 116.563 115.700 -0.077 0.000 2.353 187 S HA -0.152 4.307 4.470 -0.018 0.000 0.222 187 S C 2.172 176.706 174.600 -0.109 0.000 1.035 187 S CA 1.290 59.442 58.200 -0.079 0.000 1.025 187 S CB -0.254 62.889 63.200 -0.096 0.000 0.902 187 S HN 0.365 nan 8.310 nan 0.000 0.440 188 L N 0.995 122.075 121.223 -0.238 0.000 2.017 188 L HA -0.125 4.204 4.340 -0.018 0.000 0.208 188 L C 2.717 179.406 176.870 -0.302 0.000 1.073 188 L CA 1.782 56.312 54.840 -0.516 0.000 0.745 188 L CB -0.691 40.767 42.059 -1.002 0.000 0.894 188 L HN 0.408 nan 8.230 nan 0.000 0.432 189 E N 0.064 120.204 120.200 -0.100 0.000 2.097 189 E HA -0.231 4.108 4.350 -0.018 0.000 0.196 189 E C 1.835 178.597 176.600 0.269 0.000 1.000 189 E CA 1.381 57.886 56.400 0.176 0.000 0.804 189 E CB -0.172 29.628 29.700 0.167 0.000 0.740 189 E HN 0.445 nan 8.360 nan 0.000 0.454 190 N N -0.123 118.674 118.700 0.161 0.000 2.459 190 N HA -0.026 4.703 4.740 -0.018 0.000 0.181 190 N C 1.070 176.687 175.510 0.178 0.000 1.046 190 N CA 0.671 53.822 53.050 0.169 0.000 0.904 190 N CB 0.240 38.780 38.487 0.088 0.000 0.964 190 N HN -0.048 nan 8.380 nan 0.000 0.444 191 S N -0.986 114.827 115.700 0.189 0.000 2.539 191 S HA 0.053 4.512 4.470 -0.018 0.000 0.221 191 S C 1.148 175.935 174.600 0.312 0.000 0.987 191 S CA -0.694 57.618 58.200 0.188 0.000 0.929 191 S CB 0.282 63.551 63.200 0.115 0.000 0.832 191 S HN 0.448 nan 8.310 nan 0.000 0.492 192 W N 2.726 124.187 121.300 0.269 0.000 2.335 192 W HA -0.152 4.498 4.660 -0.016 0.000 0.311 192 W C 2.494 179.088 176.519 0.125 0.000 1.213 192 W CA 1.543 59.076 57.345 0.313 0.000 1.274 192 W CB -0.730 28.917 29.460 0.313 0.000 1.148 192 W HN 0.274 nan 8.180 nan 0.000 0.498 193 S N -0.236 115.488 115.700 0.040 0.000 2.356 193 S HA -0.104 4.355 4.470 -0.018 0.000 0.223 193 S C 2.108 176.597 174.600 -0.185 0.000 1.032 193 S CA 1.961 60.039 58.200 -0.204 0.000 1.005 193 S CB -1.199 61.971 63.200 -0.050 0.000 0.867 193 S HN 0.374 nan 8.310 nan 0.000 0.449 194 G N 1.619 110.377 108.800 -0.069 0.000 2.459 194 G HA2 -0.151 3.799 3.960 -0.018 0.000 0.217 194 G HA3 -0.151 3.799 3.960 -0.018 0.000 0.217 194 G C 1.451 176.256 174.900 -0.159 0.000 1.183 194 G CA 1.011 46.059 45.100 -0.086 0.000 0.776 194 G HN 0.511 nan 8.290 nan 0.000 0.552 195 L N 0.590 121.758 121.223 -0.093 0.000 2.046 195 L HA -0.104 4.226 4.340 -0.018 0.000 0.208 195 L C 3.260 179.987 176.870 -0.239 0.000 1.077 195 L CA 1.292 56.064 54.840 -0.114 0.000 0.747 195 L CB -0.376 41.755 42.059 0.120 0.000 0.896 195 L HN 0.191 nan 8.230 nan 0.000 0.432 196 S N -0.354 115.159 115.700 -0.311 0.000 2.359 196 S HA -0.270 4.190 4.470 -0.018 0.000 0.224 196 S C 1.928 176.350 174.600 -0.297 0.000 1.035 196 S CA 1.789 59.764 58.200 -0.376 0.000 1.018 196 S CB -0.212 62.593 63.200 -0.658 0.000 0.876 196 S HN 0.337 nan 8.310 nan 0.000 0.448 197 K N 0.839 121.064 120.400 -0.291 0.000 2.009 197 K HA -0.153 4.157 4.320 -0.018 0.000 0.210 197 K C 2.229 178.662 176.600 -0.279 0.000 1.049 197 K CA 1.335 57.478 56.287 -0.240 0.000 0.929 197 K CB -0.132 32.247 32.500 -0.201 0.000 0.714 197 K HN 0.142 nan 8.250 nan 0.000 0.440 198 Q N 0.602 120.137 119.800 -0.441 0.000 2.084 198 Q HA -0.108 4.221 4.340 -0.018 0.000 0.202 198 Q C 2.242 177.855 176.000 -0.646 0.000 0.978 198 Q CA 1.421 56.794 55.803 -0.717 0.000 0.844 198 Q CB -0.219 27.680 28.738 -1.397 0.000 0.898 198 Q HN 0.473 nan 8.270 nan 0.000 0.426 199 I N 0.731 121.007 120.570 -0.491 0.000 2.208 199 I HA -0.321 3.838 4.170 -0.018 0.000 0.245 199 I C 2.401 178.550 176.117 0.053 0.000 1.097 199 I CA 1.269 62.510 61.300 -0.099 0.000 1.363 199 I CB -0.227 37.770 38.000 -0.005 0.000 1.051 199 I HN 0.247 nan 8.210 nan 0.000 0.413 200 Q N 0.379 120.156 119.800 -0.039 0.000 2.079 200 Q HA -0.119 4.210 4.340 -0.018 0.000 0.200 200 Q C 2.357 178.364 176.000 0.012 0.000 0.974 200 Q CA 1.228 57.030 55.803 -0.003 0.000 0.840 200 Q CB -0.065 28.636 28.738 -0.062 0.000 0.898 200 Q HN 0.523 nan 8.270 nan 0.000 0.430 201 L N 0.039 121.239 121.223 -0.038 0.000 2.275 201 L HA -0.099 4.230 4.340 -0.018 0.000 0.215 201 L C 2.326 179.229 176.870 0.055 0.000 1.119 201 L CA 0.557 55.389 54.840 -0.014 0.000 0.790 201 L CB -0.477 41.549 42.059 -0.055 0.000 0.919 201 L HN 0.207 nan 8.230 nan 0.000 0.443 202 A N -0.569 122.317 122.820 0.110 0.000 2.067 202 A HA -0.209 4.101 4.320 -0.018 0.000 0.219 202 A C 2.208 179.966 177.584 0.290 0.000 1.158 202 A CA 1.059 53.219 52.037 0.206 0.000 0.661 202 A CB -0.318 18.812 19.000 0.217 0.000 0.801 202 A HN 0.440 nan 8.150 nan 0.000 0.452 203 Q N -0.979 118.994 119.800 0.289 0.000 2.152 203 Q HA -0.168 4.161 4.340 -0.018 0.000 0.206 203 Q C 1.602 177.657 176.000 0.092 0.000 0.985 203 Q CA 1.321 57.221 55.803 0.160 0.000 0.863 203 Q CB -0.265 28.481 28.738 0.014 0.000 0.904 203 Q HN 0.665 nan 8.270 nan 0.000 0.422 204 G N -0.421 108.424 108.800 0.075 0.000 3.690 204 G HA2 0.049 3.998 3.960 -0.018 0.000 0.283 204 G HA3 0.049 3.998 3.960 -0.018 0.000 0.283 204 G C 0.194 175.128 174.900 0.056 0.000 1.057 204 G CA -0.352 44.777 45.100 0.049 0.000 0.821 204 G HN 0.197 nan 8.290 nan 0.000 0.526 205 N N 0.645 119.395 118.700 0.083 0.000 2.377 205 N HA 0.020 4.749 4.740 -0.018 0.000 0.259 205 N C 0.087 175.646 175.510 0.082 0.000 1.332 205 N CA -0.209 52.885 53.050 0.073 0.000 0.877 205 N CB -0.115 38.416 38.487 0.074 0.000 1.299 205 N HN 0.193 nan 8.380 nan 0.000 0.501 206 N N 0.099 118.856 118.700 0.094 0.000 2.747 206 N HA -0.199 4.530 4.740 -0.018 0.000 0.249 206 N C 0.590 176.158 175.510 0.097 0.000 1.107 206 N CA 0.614 53.718 53.050 0.090 0.000 0.707 206 N CB -1.187 37.331 38.487 0.052 0.000 1.054 206 N HN 0.535 nan 8.380 nan 0.000 0.555 207 G N -2.267 106.624 108.800 0.151 0.000 2.162 207 G HA2 -0.324 3.626 3.960 -0.018 0.000 0.260 207 G HA3 -0.324 3.626 3.960 -0.018 0.000 0.260 207 G C 0.118 175.013 174.900 -0.009 0.000 0.976 207 G CA 0.319 45.439 45.100 0.033 0.000 0.655 207 G HN 0.432 nan 8.290 nan 0.000 0.533 208 V N 2.096 122.044 119.914 0.058 0.000 2.465 208 V HA 0.557 4.666 4.120 -0.018 0.000 0.279 208 V C 0.703 176.930 176.094 0.223 0.000 1.045 208 V CA -1.021 61.314 62.300 0.059 0.000 0.938 208 V CB 0.944 32.787 31.823 0.033 0.000 0.986 208 V HN 0.165 nan 8.190 nan 0.000 0.467 209 F N 5.112 125.036 119.950 -0.043 0.000 2.578 209 F HA 0.255 4.771 4.527 -0.018 0.000 0.381 209 F C 1.722 177.511 175.800 -0.019 0.000 1.069 209 F CA -0.380 57.601 58.000 -0.032 0.000 1.231 209 F CB 0.252 39.231 39.000 -0.035 0.000 1.086 209 F HN 0.504 nan 8.300 nan 0.000 0.564 210 R N 1.234 121.810 120.500 0.127 0.000 2.105 210 R HA -0.071 4.259 4.340 -0.018 0.000 0.239 210 R C 0.279 176.617 176.300 0.064 0.000 1.135 210 R CA 1.080 57.219 56.100 0.064 0.000 0.967 210 R CB -0.542 29.768 30.300 0.016 0.000 0.861 210 R HN 0.475 nan 8.270 nan 0.000 0.442 211 T N 2.551 117.146 114.554 0.068 0.000 2.881 211 T HA 0.346 4.685 4.350 -0.018 0.000 0.291 211 T C -2.671 172.115 174.700 0.144 0.000 0.990 211 T CA -1.529 60.613 62.100 0.070 0.000 0.976 211 T CB 2.697 71.577 68.868 0.021 0.000 0.970 211 T HN -0.110 nan 8.240 nan 0.000 0.438 212 P HA 0.259 nan 4.420 nan 0.000 0.268 212 P C -0.457 176.942 177.300 0.164 0.000 1.205 212 P CA -0.231 62.984 63.100 0.193 0.000 0.771 212 P CB 0.342 32.091 31.700 0.082 0.000 0.858 213 T N 2.411 117.101 114.554 0.226 0.000 2.767 213 T HA 0.281 4.621 4.350 -0.018 0.000 0.284 213 T C -0.012 174.741 174.700 0.089 0.000 0.973 213 T CA -0.409 61.780 62.100 0.148 0.000 0.996 213 T CB 0.436 69.420 68.868 0.193 0.000 0.927 213 T HN 0.005 nan 8.240 nan 0.000 0.456 214 V N 6.065 126.009 119.914 0.051 0.000 2.432 214 V HA 0.408 4.517 4.120 -0.018 0.000 0.271 214 V C 0.061 176.161 176.094 0.010 0.000 1.046 214 V CA -0.345 61.968 62.300 0.022 0.000 0.945 214 V CB 0.342 32.173 31.823 0.013 0.000 0.992 214 V HN 0.692 nan 8.190 nan 0.000 0.471 215 L N 4.849 126.066 121.223 -0.009 0.000 2.309 215 L HA 0.683 5.012 4.340 -0.018 0.000 0.261 215 L C -0.701 176.135 176.870 -0.056 0.000 1.021 215 L CA -1.068 53.749 54.840 -0.038 0.000 0.823 215 L CB 2.468 44.496 42.059 -0.051 0.000 1.366 215 L HN 0.272 nan 8.230 nan 0.000 0.423 216 V N 0.565 120.432 119.914 -0.078 0.000 2.427 216 V HA 0.222 4.331 4.120 -0.018 0.000 0.286 216 V C -0.463 175.555 176.094 -0.127 0.000 1.034 216 V CA -0.700 61.550 62.300 -0.082 0.000 0.893 216 V CB 1.526 33.309 31.823 -0.068 0.000 0.982 216 V HN 0.834 nan 8.190 nan 0.000 0.452 217 D N 3.011 123.344 120.400 -0.113 0.000 2.451 217 D HA 0.171 4.800 4.640 -0.018 0.000 0.259 217 D C 1.489 177.707 176.300 -0.136 0.000 1.201 217 D CA 0.078 53.989 54.000 -0.148 0.000 1.028 217 D CB 0.718 41.457 40.800 -0.103 0.000 1.095 217 D HN 0.434 nan 8.370 nan 0.000 0.539 218 S N -0.492 115.127 115.700 -0.135 0.000 2.383 218 S HA -0.210 4.249 4.470 -0.018 0.000 0.229 218 S C 1.419 176.022 174.600 0.006 0.000 1.030 218 S CA 0.720 58.902 58.200 -0.030 0.000 1.002 218 S CB -0.506 62.721 63.200 0.046 0.000 0.829 218 S HN 0.438 nan 8.310 nan 0.000 0.467 219 K N 0.884 121.277 120.400 -0.012 0.000 2.525 219 K HA 0.135 4.444 4.320 -0.018 0.000 0.192 219 K C 1.428 178.022 176.600 -0.011 0.000 1.029 219 K CA 0.667 56.951 56.287 -0.005 0.000 1.029 219 K CB -0.447 32.048 32.500 -0.008 0.000 0.814 219 K HN 0.704 nan 8.250 nan 0.000 0.503 220 G N 1.614 110.401 108.800 -0.021 0.000 2.157 220 G HA2 -0.247 3.702 3.960 -0.018 0.000 0.248 220 G HA3 -0.247 3.702 3.960 -0.018 0.000 0.248 220 G C -0.272 174.611 174.900 -0.028 0.000 0.979 220 G CA -0.062 45.024 45.100 -0.023 0.000 0.650 220 G HN 0.412 nan 8.290 nan 0.000 0.529 221 N N -0.139 118.541 118.700 -0.033 0.000 2.509 221 N HA 0.491 5.220 4.740 -0.018 0.000 0.287 221 N C 0.311 175.797 175.510 -0.039 0.000 1.121 221 N CA -0.720 52.312 53.050 -0.031 0.000 0.977 221 N CB 0.732 39.202 38.487 -0.028 0.000 1.167 221 N HN 0.220 nan 8.380 nan 0.000 0.476 222 R N 2.805 123.286 120.500 -0.032 0.000 2.419 222 R HA 0.135 4.464 4.340 -0.018 0.000 0.305 222 R C -0.440 175.841 176.300 -0.032 0.000 1.242 222 R CA -0.417 55.663 56.100 -0.032 0.000 1.105 222 R CB -0.414 29.872 30.300 -0.024 0.000 1.116 222 R HN 0.494 nan 8.270 nan 0.000 0.523 223 V N 1.122 121.012 119.914 -0.040 0.000 3.214 223 V HA 0.360 4.470 4.120 -0.018 0.000 0.306 223 V C -0.281 175.795 176.094 -0.030 0.000 1.078 223 V CA -0.723 61.554 62.300 -0.039 0.000 1.077 223 V CB 1.392 33.184 31.823 -0.050 0.000 1.121 223 V HN 0.722 nan 8.190 nan 0.000 0.468 224 Q N 1.287 121.068 119.800 -0.032 0.000 2.321 224 Q HA 0.558 4.887 4.340 -0.018 0.000 0.270 224 Q C -1.468 174.504 176.000 -0.046 0.000 1.032 224 Q CA -0.768 55.022 55.803 -0.022 0.000 0.784 224 Q CB 1.818 30.545 28.738 -0.018 0.000 1.264 224 Q HN 0.792 nan 8.270 nan 0.000 0.448 225 I N 3.929 124.483 120.570 -0.028 0.000 2.312 225 I HA 0.188 4.348 4.170 -0.018 0.000 0.290 225 I C 1.059 177.038 176.117 -0.229 0.000 1.008 225 I CA -0.084 61.150 61.300 -0.111 0.000 1.226 225 I CB 0.779 38.786 38.000 0.011 0.000 1.371 225 I HN 0.852 nan 8.210 nan 0.000 0.468 226 T N 1.786 116.077 114.554 -0.439 0.000 2.959 226 T HA 0.204 4.543 4.350 -0.018 0.000 0.254 226 T C 0.329 174.586 174.700 -0.738 0.000 1.003 226 T CA -0.153 61.697 62.100 -0.418 0.000 0.950 226 T CB 0.108 68.865 68.868 -0.186 0.000 1.090 226 T HN 0.627 nan 8.240 nan 0.000 0.503 227 N N -0.208 117.918 118.700 -0.957 0.000 2.825 227 N HA 0.385 5.115 4.740 -0.018 0.000 0.253 227 N C 0.557 175.663 175.510 -0.673 0.000 1.426 227 N CA -0.464 52.135 53.050 -0.753 0.000 0.851 227 N CB 1.384 39.670 38.487 -0.334 0.000 1.470 227 N HN 0.016 nan 8.380 nan 0.000 0.517 228 V N -3.307 116.362 119.914 -0.410 0.000 3.444 228 V HA -0.037 4.072 4.120 -0.018 0.000 0.271 228 V C 1.556 177.512 176.094 -0.231 0.000 1.188 228 V CA 1.656 63.755 62.300 -0.336 0.000 1.168 228 V CB -1.617 29.792 31.823 -0.689 0.000 0.810 228 V HN 0.930 nan 8.190 nan 0.000 0.500 229 T N -2.579 111.854 114.554 -0.202 0.000 3.113 229 T HA 0.048 4.388 4.350 -0.018 0.000 0.256 229 T C 1.102 175.737 174.700 -0.108 0.000 1.131 229 T CA 0.793 62.820 62.100 -0.122 0.000 1.074 229 T CB -0.354 68.456 68.868 -0.097 0.000 0.944 229 T HN 0.554 nan 8.240 nan 0.000 0.516 230 S N 1.176 116.787 115.700 -0.148 0.000 2.560 230 S HA 0.092 4.552 4.470 -0.018 0.000 0.284 230 S C 1.405 175.976 174.600 -0.049 0.000 1.327 230 S CA -0.607 57.526 58.200 -0.111 0.000 1.055 230 S CB 0.126 63.235 63.200 -0.152 0.000 0.868 230 S HN 0.379 nan 8.310 nan 0.000 0.506 231 N N 3.060 121.741 118.700 -0.031 0.000 2.205 231 N HA -0.120 4.609 4.740 -0.018 0.000 0.186 231 N C 1.754 177.282 175.510 0.030 0.000 1.015 231 N CA 1.186 54.236 53.050 -0.000 0.000 0.862 231 N CB -0.640 37.844 38.487 -0.004 0.000 0.986 231 N HN 0.478 nan 8.380 nan 0.000 0.429 232 V N 0.579 120.513 119.914 0.034 0.000 2.282 232 V HA -0.207 3.902 4.120 -0.018 0.000 0.249 232 V C 2.377 178.551 176.094 0.134 0.000 1.057 232 V CA 1.461 63.820 62.300 0.098 0.000 1.032 232 V CB -0.573 31.323 31.823 0.122 0.000 0.645 232 V HN 0.085 nan 8.190 nan 0.000 0.447 233 V N 0.552 120.521 119.914 0.092 0.000 2.446 233 V HA -0.144 3.966 4.120 -0.018 0.000 0.244 233 V C 2.685 178.819 176.094 0.068 0.000 1.039 233 V CA 2.084 64.440 62.300 0.093 0.000 1.045 233 V CB -0.832 31.028 31.823 0.061 0.000 0.681 233 V HN 0.792 nan 8.190 nan 0.000 0.459 234 T N -3.043 111.536 114.554 0.042 0.000 3.023 234 T HA -0.030 4.309 4.350 -0.018 0.000 0.266 234 T C 1.640 176.371 174.700 0.051 0.000 1.093 234 T CA 1.513 63.638 62.100 0.040 0.000 1.129 234 T CB 0.107 68.988 68.868 0.021 0.000 0.899 234 T HN 0.404 nan 8.240 nan 0.000 0.491 235 S N 0.174 115.911 115.700 0.063 0.000 2.818 235 S HA 0.225 4.684 4.470 -0.018 0.000 0.251 235 S C 1.673 176.331 174.600 0.096 0.000 1.083 235 S CA -0.267 57.974 58.200 0.068 0.000 0.871 235 S CB -0.106 63.130 63.200 0.061 0.000 0.831 235 S HN 0.369 nan 8.310 nan 0.000 0.470 236 N N 2.023 120.802 118.700 0.131 0.000 2.187 236 N HA 0.169 4.898 4.740 -0.018 0.000 0.190 236 N C 0.564 176.212 175.510 0.230 0.000 1.052 236 N CA 0.361 53.537 53.050 0.210 0.000 0.863 236 N CB -0.405 38.231 38.487 0.248 0.000 1.041 236 N HN 0.344 nan 8.380 nan 0.000 0.447 237 I N 1.734 122.450 120.570 0.243 0.000 2.775 237 I HA -0.122 4.037 4.170 -0.018 0.000 0.290 237 I C 0.667 176.781 176.117 -0.004 0.000 1.203 237 I CA 0.307 61.649 61.300 0.071 0.000 1.433 237 I CB 0.591 38.665 38.000 0.123 0.000 1.354 237 I HN 0.320 nan 8.210 nan 0.000 0.579 238 Q N 6.817 126.558 119.800 -0.099 0.000 2.245 238 Q HA 0.393 4.722 4.340 -0.018 0.000 0.236 238 Q C -0.859 175.105 176.000 -0.060 0.000 0.842 238 Q CA 0.326 56.086 55.803 -0.071 0.000 0.945 238 Q CB 1.063 29.744 28.738 -0.095 0.000 1.122 238 Q HN 0.578 nan 8.270 nan 0.000 0.506 239 L N 0.672 121.891 121.223 -0.007 0.000 2.472 239 L HA 0.506 4.835 4.340 -0.018 0.000 0.260 239 L C -1.050 175.955 176.870 0.224 0.000 0.963 239 L CA -0.565 54.328 54.840 0.087 0.000 0.829 239 L CB 2.315 44.439 42.059 0.109 0.000 1.348 239 L HN -0.162 nan 8.230 nan 0.000 0.408 240 L N 3.146 124.419 121.223 0.083 0.000 2.305 240 L HA 0.448 4.777 4.340 -0.018 0.000 0.284 240 L C -0.515 176.249 176.870 -0.176 0.000 1.013 240 L CA -0.784 53.999 54.840 -0.096 0.000 0.819 240 L CB 1.941 43.939 42.059 -0.102 0.000 1.227 240 L HN 0.382 nan 8.230 nan 0.000 0.417 241 L N 4.410 125.266 121.223 -0.612 0.000 2.477 241 L HA 0.117 4.447 4.340 -0.018 0.000 0.272 241 L C 0.574 177.254 176.870 -0.315 0.000 1.157 241 L CA 0.590 55.096 54.840 -0.557 0.000 0.889 241 L CB 0.142 41.577 42.059 -1.040 0.000 1.158 241 L HN 0.549 nan 8.230 nan 0.000 0.473 242 N N 2.350 120.950 118.700 -0.166 0.000 2.454 242 N HA -0.077 4.652 4.740 -0.018 0.000 0.260 242 N C 1.021 176.452 175.510 -0.131 0.000 1.218 242 N CA 0.782 53.760 53.050 -0.120 0.000 0.904 242 N CB 1.179 39.624 38.487 -0.069 0.000 1.065 242 N HN 0.839 nan 8.380 nan 0.000 0.462 243 T N 1.420 115.902 114.554 -0.119 0.000 2.897 243 T HA -0.131 4.209 4.350 -0.018 0.000 0.271 243 T C 1.470 176.119 174.700 -0.084 0.000 1.084 243 T CA 1.122 63.156 62.100 -0.110 0.000 1.123 243 T CB 0.028 68.839 68.868 -0.094 0.000 0.865 243 T HN 0.518 nan 8.240 nan 0.000 0.496 244 K N 1.400 121.758 120.400 -0.071 0.000 2.209 244 K HA -0.008 4.302 4.320 -0.018 0.000 0.204 244 K C 1.293 177.859 176.600 -0.057 0.000 1.048 244 K CA 1.415 57.668 56.287 -0.056 0.000 0.940 244 K CB -0.212 32.259 32.500 -0.047 0.000 0.729 244 K HN 0.530 nan 8.250 nan 0.000 0.451 245 N N 0.016 118.675 118.700 -0.069 0.000 2.279 245 N HA 0.188 4.917 4.740 -0.018 0.000 0.226 245 N C -0.405 175.060 175.510 -0.076 0.000 1.126 245 N CA -0.146 52.865 53.050 -0.065 0.000 0.846 245 N CB 0.490 38.943 38.487 -0.056 0.000 1.050 245 N HN 0.027 nan 8.380 nan 0.000 0.502 246 I N 0.000 120.520 120.570 -0.083 0.000 2.984 246 I HA 0.000 4.159 4.170 -0.018 0.000 0.288 246 I CA 0.000 61.250 61.300 -0.084 0.000 1.566 246 I CB 0.000 37.930 38.000 -0.117 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494