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 1bcc_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPNF SDYRRPPDDY STKSSRESDP SRKGFSYLVT AVTTLGVAYA DATA SEQUENCE AKNVVTQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 2 H N 1.885 120.958 119.070 0.005 0.000 2.457 2 H HA -0.051 4.505 4.556 -0.000 0.000 0.294 2 H C 1.616 176.948 175.328 0.007 0.000 1.064 2 H CA 1.968 58.020 56.048 0.006 0.000 1.330 2 H CB -1.271 28.495 29.762 0.006 0.000 1.395 2 H HN 0.820 nan 8.280 nan 0.000 0.541 3 T N -0.472 113.493 114.554 -0.980 0.000 2.822 3 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 3 T C 1.035 175.592 174.700 -0.239 0.000 1.064 3 T CA 1.439 63.173 62.100 -0.610 0.000 1.131 3 T CB -0.383 68.225 68.868 -0.435 0.000 0.858 3 T HN 0.199 nan 8.240 nan 0.000 0.483 4 D N 0.985 121.286 120.400 -0.166 0.000 2.346 4 D HA 0.295 4.935 4.640 -0.000 0.000 0.248 4 D C -0.016 176.260 176.300 -0.040 0.000 1.173 4 D CA 0.178 54.132 54.000 -0.076 0.000 0.878 4 D CB -0.271 40.499 40.800 -0.050 0.000 0.919 4 D HN 0.537 nan 8.370 nan 0.000 0.513 5 I N 0.541 121.091 120.570 -0.034 0.000 2.466 5 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 5 I C -0.117 176.010 176.117 0.016 0.000 1.026 5 I CA -0.873 60.430 61.300 0.005 0.000 1.078 5 I CB 1.803 39.824 38.000 0.034 0.000 1.249 5 I HN -0.408 nan 8.210 nan 0.000 0.429 6 K N 4.170 124.582 120.400 0.020 0.000 2.238 6 K HA 0.656 4.975 4.320 -0.000 0.000 0.239 6 K C -1.004 175.623 176.600 0.046 0.000 0.987 6 K CA -0.669 55.635 56.287 0.029 0.000 0.857 6 K CB 1.892 34.404 32.500 0.020 0.000 1.154 6 K HN 0.202 nan 8.250 nan 0.000 0.439 7 V N 3.066 123.019 119.914 0.064 0.000 2.407 7 V HA 0.288 4.408 4.120 -0.000 0.000 0.278 7 V C -1.888 174.269 176.094 0.104 0.000 1.037 7 V CA -1.567 60.798 62.300 0.108 0.000 0.900 7 V CB 0.637 32.541 31.823 0.134 0.000 0.983 7 V HN 0.689 nan 8.190 nan 0.000 0.459 8 P HA 0.064 nan 4.420 nan 0.000 0.273 8 P C -0.472 176.796 177.300 -0.054 0.000 1.252 8 P CA -0.324 62.745 63.100 -0.053 0.000 0.809 8 P CB 0.318 31.911 31.700 -0.179 0.000 1.017 9 N N -0.284 118.328 118.700 -0.146 0.000 2.419 9 N HA 0.215 4.955 4.740 -0.000 0.000 0.264 9 N C -0.583 174.797 175.510 -0.218 0.000 1.031 9 N CA -0.016 52.994 53.050 -0.067 0.000 0.951 9 N CB -0.108 38.364 38.487 -0.026 0.000 1.101 9 N HN 0.202 nan 8.380 nan 0.000 0.488 10 F N 0.593 120.539 119.950 -0.006 0.000 2.678 10 F HA 0.325 4.852 4.527 -0.000 0.000 0.305 10 F C 1.395 177.187 175.800 -0.013 0.000 1.090 10 F CA -0.362 57.630 58.000 -0.013 0.000 1.272 10 F CB -0.083 38.897 39.000 -0.035 0.000 1.060 10 F HN 0.335 nan 8.300 nan 0.000 0.576 11 S N 0.751 116.545 115.700 0.156 0.000 2.563 11 S HA 0.281 4.751 4.470 -0.000 0.000 0.294 11 S C 1.107 175.871 174.600 0.273 0.000 1.279 11 S CA 1.153 59.450 58.200 0.162 0.000 1.069 11 S CB -0.437 62.894 63.200 0.219 0.000 0.828 11 S HN 0.706 nan 8.310 nan 0.000 0.497 12 D N 1.140 121.834 120.400 0.490 0.000 4.356 12 D HA -0.389 4.251 4.640 -0.000 0.000 0.223 12 D C 1.911 178.321 176.300 0.184 0.000 1.133 12 D CA 2.937 57.164 54.000 0.379 0.000 2.270 12 D CB -2.399 nan 40.800 nan 0.000 1.185 12 D HN 1.650 nan 8.370 nan 0.000 0.408 13 Y N 0.319 120.693 120.300 0.123 0.000 2.150 13 Y HA -0.209 4.341 4.550 -0.000 0.000 0.264 13 Y C 2.912 178.863 175.900 0.085 0.000 1.278 13 Y CA 4.342 62.482 58.100 0.067 0.000 1.089 13 Y CB -0.630 37.837 38.460 0.011 0.000 0.903 13 Y HN 0.817 nan 8.280 nan 0.000 0.513 14 R N -1.969 118.603 120.500 0.121 0.000 2.551 14 R HA 0.171 4.510 4.340 -0.000 0.000 0.202 14 R C 0.719 177.061 176.300 0.070 0.000 0.861 14 R CA 0.098 56.266 56.100 0.112 0.000 1.018 14 R CB -0.247 30.162 30.300 0.182 0.000 1.435 14 R HN 0.570 nan 8.270 nan 0.000 0.659 15 R N 3.527 124.049 120.500 0.037 0.000 2.566 15 R HA 0.017 4.357 4.340 -0.000 0.000 0.273 15 R C -2.020 174.256 176.300 -0.041 0.000 0.981 15 R CA -0.417 55.631 56.100 -0.087 0.000 1.091 15 R CB -0.141 29.972 30.300 -0.312 0.000 0.924 15 R HN 0.075 nan 8.270 nan 0.000 0.411 16 P HA 0.104 nan 4.420 nan 0.000 0.275 16 P C -2.278 175.061 177.300 0.066 0.000 1.227 16 P CA -1.764 61.337 63.100 0.001 0.000 0.781 16 P CB 0.955 32.630 31.700 -0.041 0.000 0.906 17 P HA -0.189 nan 4.420 nan 0.000 0.223 17 P C 0.475 177.914 177.300 0.231 0.000 1.138 17 P CA 1.509 64.770 63.100 0.268 0.000 0.787 17 P CB -0.107 31.653 31.700 0.100 0.000 0.752 18 D N -1.519 118.941 120.400 0.101 0.000 2.340 18 D HA 0.044 4.684 4.640 -0.000 0.000 0.217 18 D C -0.239 176.078 176.300 0.028 0.000 1.081 18 D CA 0.503 54.542 54.000 0.065 0.000 0.842 18 D CB 0.079 40.883 40.800 0.006 0.000 0.934 18 D HN 0.208 nan 8.370 nan 0.000 0.511 19 D N 0.244 120.602 120.400 -0.069 0.000 2.432 19 D HA 0.202 4.842 4.640 -0.000 0.000 0.265 19 D C -1.074 174.760 176.300 -0.777 0.000 1.160 19 D CA -0.278 53.534 54.000 -0.314 0.000 0.911 19 D CB 0.263 40.855 40.800 -0.348 0.000 1.052 19 D HN -0.040 nan 8.370 nan 0.000 0.508 20 Y N 0.375 120.675 120.300 0.000 0.000 2.298 20 Y HA 0.238 4.787 4.550 -0.000 0.000 0.322 20 Y C 0.436 176.338 175.900 0.004 0.000 1.138 20 Y CA -1.076 57.028 58.100 0.006 0.000 1.127 20 Y CB 1.438 39.901 38.460 0.004 0.000 1.178 20 Y HN 0.092 nan 8.280 nan 0.000 0.428 21 S N 2.012 117.769 115.700 0.094 0.000 2.522 21 S HA -0.059 4.411 4.470 -0.000 0.000 0.293 21 S C 1.129 175.764 174.600 0.058 0.000 1.289 21 S CA 2.042 60.277 58.200 0.057 0.000 1.028 21 S CB -0.027 63.203 63.200 0.050 0.000 0.756 21 S HN 1.728 nan 8.310 nan 0.000 0.480 22 T N -1.220 113.356 114.554 0.035 0.000 5.686 22 T HA -0.198 4.151 4.350 -0.000 0.000 0.270 22 T C -0.458 174.258 174.700 0.026 0.000 2.203 22 T CA 1.434 63.551 62.100 0.028 0.000 3.730 22 T CB -2.541 66.345 68.868 0.030 0.000 0.770 22 T HN 0.925 nan 8.240 nan 0.000 1.144 23 K N 0.827 121.244 120.400 0.028 0.000 2.507 23 K HA 0.639 4.959 4.320 -0.000 0.000 0.251 23 K C -0.245 176.362 176.600 0.011 0.000 0.943 23 K CA -0.424 55.877 56.287 0.023 0.000 0.794 23 K CB 2.166 34.689 32.500 0.039 0.000 1.188 23 K HN 0.181 nan 8.250 nan 0.000 0.428 24 S N 1.707 117.410 115.700 0.005 0.000 2.596 24 S HA 0.005 4.475 4.470 -0.000 0.000 0.298 24 S C 1.428 176.022 174.600 -0.009 0.000 1.255 24 S CA 0.527 58.725 58.200 -0.003 0.000 1.083 24 S CB 0.116 63.314 63.200 -0.003 0.000 0.837 24 S HN 0.819 nan 8.310 nan 0.000 0.499 25 S N 5.322 121.010 115.700 -0.020 0.000 2.402 25 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 25 S C 1.964 176.547 174.600 -0.029 0.000 1.021 25 S CA 0.823 59.004 58.200 -0.033 0.000 0.974 25 S CB -0.249 62.923 63.200 -0.047 0.000 0.800 25 S HN 0.843 nan 8.310 nan 0.000 0.484 26 R N 0.927 121.414 120.500 -0.022 0.000 2.115 26 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 26 R C 2.319 178.610 176.300 -0.015 0.000 1.111 26 R CA 1.464 57.553 56.100 -0.019 0.000 0.976 26 R CB -0.221 30.070 30.300 -0.015 0.000 0.870 26 R HN 0.879 nan 8.270 nan 0.000 0.445 27 E N 0.568 120.762 120.200 -0.010 0.000 2.150 27 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 27 E C 1.518 178.114 176.600 -0.008 0.000 0.985 27 E CA 1.610 58.007 56.400 -0.006 0.000 0.814 27 E CB -0.076 29.623 29.700 -0.002 0.000 0.752 27 E HN 0.243 nan 8.360 nan 0.000 0.466 28 S N -0.059 115.634 115.700 -0.012 0.000 2.528 28 S HA 0.014 4.484 4.470 -0.000 0.000 0.219 28 S C 1.252 175.838 174.600 -0.024 0.000 0.985 28 S CA 0.314 58.505 58.200 -0.015 0.000 0.914 28 S CB 0.267 63.459 63.200 -0.013 0.000 0.776 28 S HN 0.132 nan 8.310 nan 0.000 0.526 29 D N 2.286 122.668 120.400 -0.030 0.000 2.346 29 D HA 0.115 4.755 4.640 -0.000 0.000 0.206 29 D C -0.969 175.306 176.300 -0.043 0.000 1.001 29 D CA 0.056 54.031 54.000 -0.042 0.000 0.871 29 D CB -0.583 40.185 40.800 -0.053 0.000 0.943 29 D HN 0.415 nan 8.370 nan 0.000 0.518 30 P HA -0.050 nan 4.420 nan 0.000 0.226 30 P C 1.502 178.793 177.300 -0.016 0.000 1.153 30 P CA 0.840 63.927 63.100 -0.022 0.000 0.777 30 P CB 0.449 32.146 31.700 -0.006 0.000 0.794 31 S N -0.715 114.979 115.700 -0.010 0.000 2.388 31 S HA 0.007 4.477 4.470 -0.000 0.000 0.223 31 S C 2.114 176.720 174.600 0.011 0.000 1.034 31 S CA 0.325 58.529 58.200 0.007 0.000 0.963 31 S CB -0.448 62.752 63.200 0.001 0.000 0.827 31 S HN -0.115 nan 8.310 nan 0.000 0.481 32 R N 1.580 122.068 120.500 -0.021 0.000 2.096 32 R HA 0.087 4.427 4.340 -0.000 0.000 0.235 32 R C 2.039 178.314 176.300 -0.041 0.000 1.127 32 R CA 1.330 57.415 56.100 -0.025 0.000 0.968 32 R CB -0.523 29.745 30.300 -0.052 0.000 0.861 32 R HN 0.463 nan 8.270 nan 0.000 0.440 33 K N -1.200 119.123 120.400 -0.128 0.000 2.155 33 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 33 K C 2.049 178.494 176.600 -0.259 0.000 1.052 33 K CA 1.066 57.153 56.287 -0.333 0.000 0.948 33 K CB -0.221 32.042 32.500 -0.395 0.000 0.728 33 K HN 0.225 nan 8.250 nan 0.000 0.448 34 G N 1.330 110.092 108.800 -0.064 0.000 2.440 34 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 34 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 34 G C 1.301 176.246 174.900 0.075 0.000 1.154 34 G CA 0.572 45.690 45.100 0.030 0.000 0.767 34 G HN 0.202 nan 8.290 nan 0.000 0.552 35 F N 2.129 122.053 119.950 -0.044 0.000 2.031 35 F HA -0.081 4.446 4.527 -0.000 0.000 0.295 35 F C 3.005 178.803 175.800 -0.004 0.000 1.133 35 F CA 1.902 59.890 58.000 -0.019 0.000 1.188 35 F CB -0.641 38.342 39.000 -0.028 0.000 0.974 35 F HN 0.161 nan 8.300 nan 0.000 0.473 36 S N -0.108 115.632 115.700 0.066 0.000 2.389 36 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 36 S C 1.896 176.511 174.600 0.026 0.000 1.048 36 S CA 1.867 60.061 58.200 -0.011 0.000 1.117 36 S CB -1.048 62.144 63.200 -0.014 0.000 1.020 36 S HN 0.440 nan 8.310 nan 0.000 0.430 37 Y N 1.232 121.502 120.300 -0.051 0.000 2.241 37 Y HA -0.076 4.474 4.550 -0.000 0.000 0.286 37 Y C 2.268 178.108 175.900 -0.100 0.000 1.166 37 Y CA 0.130 58.195 58.100 -0.059 0.000 1.203 37 Y CB -1.187 37.256 38.460 -0.028 0.000 0.977 37 Y HN 0.204 nan 8.280 nan 0.000 0.529 38 L N -0.619 120.611 121.223 0.012 0.000 2.046 38 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 38 L C 2.254 179.031 176.870 -0.156 0.000 1.077 38 L CA 1.391 56.179 54.840 -0.087 0.000 0.747 38 L CB -0.986 40.980 42.059 -0.156 0.000 0.896 38 L HN -0.014 nan 8.230 nan 0.000 0.432 39 V N -0.453 119.299 119.914 -0.271 0.000 2.332 39 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 39 V C 2.466 178.498 176.094 -0.103 0.000 1.055 39 V CA 2.303 64.461 62.300 -0.236 0.000 1.038 39 V CB -1.179 30.476 31.823 -0.280 0.000 0.651 39 V HN 0.580 nan 8.190 nan 0.000 0.450 40 T N 0.311 114.837 114.554 -0.047 0.000 2.737 40 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 40 T C 2.110 176.787 174.700 -0.039 0.000 1.038 40 T CA 1.439 63.526 62.100 -0.023 0.000 1.144 40 T CB -0.480 68.394 68.868 0.010 0.000 0.866 40 T HN 0.559 nan 8.240 nan 0.000 0.434 41 A N 1.194 123.991 122.820 -0.039 0.000 1.917 41 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 41 A C 2.577 180.136 177.584 -0.042 0.000 1.182 41 A CA 1.632 53.643 52.037 -0.044 0.000 0.633 41 A CB -1.155 nan 19.000 nan 0.000 0.819 41 A HN 0.366 nan 8.150 nan 0.000 0.448 42 V N -0.237 119.646 119.914 -0.052 0.000 2.427 42 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 42 V C 3.129 179.201 176.094 -0.037 0.000 1.051 42 V CA 2.661 64.931 62.300 -0.049 0.000 1.048 42 V CB -1.631 30.152 31.823 -0.067 0.000 0.666 42 V HN 0.764 nan 8.190 nan 0.000 0.456 43 T N -0.828 113.705 114.554 -0.035 0.000 2.737 43 T HA -0.231 4.119 4.350 -0.000 0.000 0.265 43 T C 1.947 176.638 174.700 -0.014 0.000 1.038 43 T CA 2.438 64.525 62.100 -0.022 0.000 1.144 43 T CB -0.688 68.167 68.868 -0.021 0.000 0.866 43 T HN 0.438 nan 8.240 nan 0.000 0.434 44 T N 2.077 116.618 114.554 -0.021 0.000 2.720 44 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 44 T C 2.005 176.701 174.700 -0.007 0.000 1.037 44 T CA 1.160 63.249 62.100 -0.018 0.000 1.144 44 T CB -0.381 68.469 68.868 -0.031 0.000 0.864 44 T HN 0.298 nan 8.240 nan 0.000 0.444 45 L N 1.490 122.707 121.223 -0.010 0.000 1.970 45 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 45 L C 2.704 179.588 176.870 0.023 0.000 1.071 45 L CA 2.527 57.367 54.840 -0.000 0.000 0.751 45 L CB -1.690 40.359 42.059 -0.017 0.000 0.889 45 L HN 0.397 nan 8.230 nan 0.000 0.432 46 G N -0.839 107.968 108.800 0.011 0.000 2.440 46 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 46 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 46 G C 1.707 176.662 174.900 0.092 0.000 1.154 46 G CA 1.124 46.243 45.100 0.033 0.000 0.767 46 G HN 0.366 nan 8.290 nan 0.000 0.552 47 V N 1.636 121.579 119.914 0.049 0.000 2.295 47 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 47 V C 3.340 179.456 176.094 0.036 0.000 1.049 47 V CA 2.042 64.364 62.300 0.037 0.000 1.024 47 V CB -1.025 30.803 31.823 0.008 0.000 0.648 47 V HN 0.501 nan 8.190 nan 0.000 0.447 48 A N -0.439 122.403 122.820 0.037 0.000 1.859 48 A HA -0.330 3.990 4.320 -0.000 0.000 0.217 48 A C 2.128 179.732 177.584 0.033 0.000 1.198 48 A CA 2.465 54.515 52.037 0.022 0.000 0.629 48 A CB -0.999 18.016 19.000 0.026 0.000 0.830 48 A HN 0.645 nan 8.150 nan 0.000 0.446 49 Y N 0.619 120.897 120.300 -0.037 0.000 1.938 49 Y HA -0.320 4.230 4.550 -0.000 0.000 0.253 49 Y C 2.719 178.591 175.900 -0.047 0.000 1.163 49 Y CA 2.270 60.347 58.100 -0.037 0.000 1.086 49 Y CB -1.109 37.331 38.460 -0.032 0.000 0.928 49 Y HN 0.372 nan 8.280 nan 0.000 0.493 50 A N 0.692 123.442 122.820 -0.116 0.000 1.881 50 A HA -0.327 3.992 4.320 -0.000 0.000 0.219 50 A C 2.500 179.940 177.584 -0.239 0.000 1.215 50 A CA 3.374 55.284 52.037 -0.211 0.000 0.648 50 A CB -1.878 17.102 19.000 -0.033 0.000 0.832 50 A HN 0.901 nan 8.150 nan 0.000 0.455 51 A N -0.683 122.046 122.820 -0.153 0.000 1.883 51 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 51 A C 2.170 179.644 177.584 -0.182 0.000 1.186 51 A CA 2.307 54.253 52.037 -0.152 0.000 0.624 51 A CB -0.525 18.419 19.000 -0.094 0.000 0.822 51 A HN 0.470 nan 8.150 nan 0.000 0.444 52 K N 0.373 120.671 120.400 -0.170 0.000 2.059 52 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 52 K C 1.662 178.136 176.600 -0.210 0.000 1.050 52 K CA 2.083 58.274 56.287 -0.160 0.000 0.927 52 K CB -0.617 31.805 32.500 -0.131 0.000 0.714 52 K HN 0.568 nan 8.250 nan 0.000 0.447 53 N N 0.406 118.920 118.700 -0.309 0.000 2.047 53 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 53 N C 2.059 177.396 175.510 -0.289 0.000 1.055 53 N CA 1.550 54.418 53.050 -0.302 0.000 0.847 53 N CB -0.668 37.578 38.487 -0.401 0.000 1.038 53 N HN -0.038 nan 8.380 nan 0.000 0.427 54 V N 1.835 121.540 119.914 -0.349 0.000 2.277 54 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 54 V C 2.568 178.298 176.094 -0.606 0.000 1.067 54 V CA 1.517 63.495 62.300 -0.536 0.000 1.047 54 V CB -0.575 30.927 31.823 -0.535 0.000 0.649 54 V HN 0.092 nan 8.190 nan 0.000 0.447 55 V N 0.507 120.203 119.914 -0.362 0.000 2.261 55 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 55 V C 2.767 178.781 176.094 -0.133 0.000 1.047 55 V CA 2.664 64.829 62.300 -0.224 0.000 1.015 55 V CB -1.164 30.581 31.823 -0.130 0.000 0.642 55 V HN 0.869 nan 8.190 nan 0.000 0.446 56 T N -1.835 112.643 114.554 -0.125 0.000 2.821 56 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 56 T C 1.767 176.447 174.700 -0.033 0.000 1.046 56 T CA 1.600 63.662 62.100 -0.065 0.000 1.139 56 T CB -0.401 68.427 68.868 -0.068 0.000 0.871 56 T HN 0.563 nan 8.240 nan 0.000 0.454 57 Q N 0.007 119.763 119.800 -0.074 0.000 2.061 57 Q HA -0.054 4.286 4.340 -0.000 0.000 0.204 57 Q C 2.092 178.210 176.000 0.197 0.000 0.984 57 Q CA 1.451 57.264 55.803 0.018 0.000 0.846 57 Q CB -0.347 28.376 28.738 -0.025 0.000 0.902 57 Q HN 0.493 nan 8.270 nan 0.000 0.421 58 F N -0.005 119.925 119.950 -0.033 0.000 2.234 58 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 58 F C 2.075 177.859 175.800 -0.026 0.000 1.087 58 F CA 0.306 58.289 58.000 -0.028 0.000 1.340 58 F CB -0.675 38.309 39.000 -0.027 0.000 1.031 58 F HN -0.130 nan 8.300 nan 0.000 0.500 59 V N -0.951 119.057 119.914 0.157 0.000 3.444 59 V HA -0.107 4.013 4.120 -0.000 0.000 0.271 59 V C 1.537 177.661 176.094 0.049 0.000 1.188 59 V CA 1.325 63.671 62.300 0.077 0.000 1.168 59 V CB -0.945 30.900 31.823 0.038 0.000 0.810 59 V HN 0.239 nan 8.190 nan 0.000 0.500 60 S N -0.454 115.282 115.700 0.061 0.000 2.524 60 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 60 S C 1.649 176.265 174.600 0.028 0.000 1.040 60 S CA 0.578 58.799 58.200 0.034 0.000 0.915 60 S CB 0.360 63.578 63.200 0.030 0.000 0.831 60 S HN 0.686 nan 8.310 nan 0.000 0.492 61 S N 0.640 116.364 115.700 0.041 0.000 2.942 61 S HA 0.277 4.747 4.470 -0.000 0.000 0.244 61 S C 0.695 175.287 174.600 -0.012 0.000 1.011 61 S CA 0.044 58.249 58.200 0.007 0.000 1.102 61 S CB -0.075 63.119 63.200 -0.010 0.000 0.812 61 S HN 0.274 nan 8.310 nan 0.000 0.486 62 M N 0.260 119.859 119.600 -0.002 0.000 1.923 62 M HA 0.377 4.857 4.480 -0.000 0.000 0.249 62 M C 0.761 177.054 176.300 -0.011 0.000 1.178 62 M CA 0.209 55.503 55.300 -0.010 0.000 1.033 62 M CB 0.654 33.254 32.600 -0.001 0.000 1.801 62 M HN 0.299 nan 8.290 nan 0.000 0.629 63 S N 0.997 116.694 115.700 -0.005 0.000 2.596 63 S HA 0.626 5.096 4.470 -0.000 0.000 0.260 63 S C 0.318 174.909 174.600 -0.014 0.000 1.336 63 S CA -0.093 58.102 58.200 -0.009 0.000 0.993 63 S CB 0.421 63.619 63.200 -0.003 0.000 0.923 63 S HN 0.455 nan 8.310 nan 0.000 0.567 64 A N 2.706 125.515 122.820 -0.019 0.000 2.520 64 A HA 0.441 4.761 4.320 -0.000 0.000 0.245 64 A C 0.732 178.304 177.584 -0.020 0.000 1.072 64 A CA -0.022 52.000 52.037 -0.024 0.000 0.761 64 A CB -0.474 18.507 19.000 -0.031 0.000 1.004 64 A HN 1.099 nan 8.150 nan 0.000 0.499 65 S N 2.078 117.765 115.700 -0.022 0.000 2.632 65 S HA 0.518 4.988 4.470 -0.000 0.000 0.267 65 S C 1.457 176.046 174.600 -0.018 0.000 1.276 65 S CA -0.224 57.965 58.200 -0.018 0.000 0.998 65 S CB 1.169 64.357 63.200 -0.020 0.000 0.953 65 S HN 1.666 nan 8.310 nan 0.000 0.547 66 A N 1.662 124.474 122.820 -0.014 0.000 1.940 66 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 66 A C 1.950 179.525 177.584 -0.015 0.000 1.190 66 A CA 2.195 54.225 52.037 -0.012 0.000 0.647 66 A CB -1.397 17.598 19.000 -0.009 0.000 0.821 66 A HN 1.020 nan 8.150 nan 0.000 0.457 67 D N -0.425 119.964 120.400 -0.018 0.000 2.219 67 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 67 D C 1.766 178.050 176.300 -0.027 0.000 0.970 67 D CA 1.638 55.626 54.000 -0.021 0.000 0.851 67 D CB -0.529 40.258 40.800 -0.022 0.000 0.943 67 D HN 0.326 nan 8.370 nan 0.000 0.488 68 V N 1.287 121.182 119.914 -0.031 0.000 2.331 68 V HA -0.112 4.008 4.120 -0.000 0.000 0.242 68 V C 2.828 178.898 176.094 -0.040 0.000 1.034 68 V CA 0.620 62.894 62.300 -0.043 0.000 1.027 68 V CB -0.555 31.240 31.823 -0.048 0.000 0.667 68 V HN 0.140 nan 8.190 nan 0.000 0.457 69 L N 0.698 121.904 121.223 -0.029 0.000 2.351 69 L HA -0.206 4.133 4.340 -0.000 0.000 0.220 69 L C 2.633 179.496 176.870 -0.012 0.000 1.127 69 L CA 1.299 56.128 54.840 -0.020 0.000 0.786 69 L CB -0.878 41.174 42.059 -0.011 0.000 0.914 69 L HN 0.403 nan 8.230 nan 0.000 0.443 70 A N -0.316 122.495 122.820 -0.015 0.000 1.930 70 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 70 A C 2.037 179.620 177.584 -0.003 0.000 1.175 70 A CA 1.435 53.467 52.037 -0.007 0.000 0.627 70 A CB -0.307 18.687 19.000 -0.010 0.000 0.815 70 A HN 0.401 nan 8.150 nan 0.000 0.443 71 M N -0.555 119.034 119.600 -0.019 0.000 2.551 71 M HA 0.118 4.598 4.480 -0.000 0.000 0.252 71 M C 1.718 177.998 176.300 -0.033 0.000 1.219 71 M CA 0.206 55.493 55.300 -0.021 0.000 0.978 71 M CB 0.321 32.889 32.600 -0.054 0.000 1.533 71 M HN 0.441 nan 8.290 nan 0.000 0.474 72 S N 0.673 116.372 115.700 -0.002 0.000 2.357 72 S HA 0.055 4.525 4.470 -0.000 0.000 0.221 72 S C 0.706 175.413 174.600 0.178 0.000 1.031 72 S CA 0.939 59.151 58.200 0.021 0.000 0.982 72 S CB 0.335 63.547 63.200 0.019 0.000 0.853 72 S HN 0.378 nan 8.310 nan 0.000 0.458 73 K N 0.367 120.866 120.400 0.164 0.000 2.267 73 K HA 0.603 4.923 4.320 -0.000 0.000 0.246 73 K C -1.190 175.486 176.600 0.126 0.000 0.954 73 K CA -0.554 55.844 56.287 0.185 0.000 0.824 73 K CB 2.269 34.814 32.500 0.076 0.000 1.167 73 K HN 0.290 nan 8.250 nan 0.000 0.431 74 I N 1.064 121.645 120.570 0.018 0.000 2.498 74 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 74 I C -1.060 174.926 176.117 -0.219 0.000 1.032 74 I CA -0.517 60.728 61.300 -0.092 0.000 1.073 74 I CB 1.602 39.523 38.000 -0.132 0.000 1.251 74 I HN 0.598 nan 8.210 nan 0.000 0.426 75 E N 7.975 128.058 120.200 -0.195 0.000 2.146 75 E HA 0.483 4.833 4.350 -0.000 0.000 0.282 75 E C -1.121 175.290 176.600 -0.315 0.000 0.989 75 E CA -0.452 55.814 56.400 -0.224 0.000 0.799 75 E CB 1.885 31.501 29.700 -0.141 0.000 1.088 75 E HN 0.471 nan 8.360 nan 0.000 0.397 76 I N 3.041 123.369 120.570 -0.403 0.000 2.436 76 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 76 I C -0.137 175.754 176.117 -0.376 0.000 1.010 76 I CA -0.884 60.113 61.300 -0.505 0.000 1.098 76 I CB 1.742 39.288 38.000 -0.756 0.000 1.266 76 I HN 0.237 nan 8.210 nan 0.000 0.434 77 K N 6.297 126.535 120.400 -0.270 0.000 2.292 77 K HA 0.304 4.624 4.320 -0.000 0.000 0.290 77 K C 0.807 177.302 176.600 -0.175 0.000 1.083 77 K CA -0.301 55.890 56.287 -0.160 0.000 0.918 77 K CB 0.533 32.993 32.500 -0.067 0.000 1.089 77 K HN 0.635 nan 8.250 nan 0.000 0.473 78 L N 2.331 123.416 121.223 -0.231 0.000 2.079 78 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 78 L C 2.042 178.967 176.870 0.091 0.000 1.081 78 L CA 1.293 55.946 54.840 -0.312 0.000 0.752 78 L CB -0.827 41.094 42.059 -0.231 0.000 0.896 78 L HN 0.654 nan 8.230 nan 0.000 0.433 79 S N -0.993 114.771 115.700 0.106 0.000 2.474 79 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 79 S C 1.135 175.818 174.600 0.138 0.000 0.997 79 S CA 1.095 59.382 58.200 0.145 0.000 0.949 79 S CB -0.372 62.889 63.200 0.102 0.000 0.766 79 S HN 0.394 nan 8.310 nan 0.000 0.517 80 D N 1.197 121.663 120.400 0.111 0.000 2.339 80 D HA 0.278 4.918 4.640 -0.000 0.000 0.217 80 D C -0.042 176.357 176.300 0.164 0.000 1.050 80 D CA 0.246 54.318 54.000 0.120 0.000 0.856 80 D CB 0.028 40.887 40.800 0.098 0.000 0.922 80 D HN 0.502 nan 8.370 nan 0.000 0.518 81 I N 2.156 122.859 120.570 0.222 0.000 2.668 81 I HA 0.229 4.399 4.170 -0.000 0.000 0.276 81 I C -2.341 174.023 176.117 0.413 0.000 1.139 81 I CA -1.935 59.545 61.300 0.300 0.000 1.133 81 I CB 1.448 39.651 38.000 0.338 0.000 1.327 81 I HN -0.311 nan 8.210 nan 0.000 0.520 82 P HA 0.059 nan 4.420 nan 0.000 0.271 82 P C -0.101 177.426 177.300 0.378 0.000 1.244 82 P CA -0.122 63.209 63.100 0.384 0.000 0.793 82 P CB 0.800 32.609 31.700 0.182 0.000 0.984 83 E N -0.534 119.695 120.200 0.049 0.000 2.442 83 E HA 0.203 4.553 4.350 -0.000 0.000 0.262 83 E C 1.203 177.743 176.600 -0.101 0.000 1.004 83 E CA 1.195 57.384 56.400 -0.351 0.000 0.928 83 E CB -0.279 29.069 29.700 -0.587 0.000 0.937 83 E HN 0.793 nan 8.360 nan 0.000 0.446 84 G N 3.028 111.780 108.800 -0.081 0.000 2.284 84 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.230 84 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.230 84 G C 0.271 175.162 174.900 -0.015 0.000 1.021 84 G CA 0.250 45.321 45.100 -0.049 0.000 0.619 84 G HN 0.462 nan 8.290 nan 0.000 0.510 85 K N 0.613 121.033 120.400 0.033 0.000 2.156 85 K HA 0.535 4.855 4.320 -0.000 0.000 0.254 85 K C -1.159 175.473 176.600 0.052 0.000 0.950 85 K CA -0.763 55.541 56.287 0.028 0.000 0.849 85 K CB 1.092 33.616 32.500 0.040 0.000 1.100 85 K HN 0.114 nan 8.250 nan 0.000 0.434 86 N N 3.045 121.738 118.700 -0.011 0.000 2.444 86 N HA 0.239 4.979 4.740 -0.000 0.000 0.262 86 N C -1.296 174.207 175.510 -0.013 0.000 0.974 86 N CA -0.410 52.627 53.050 -0.023 0.000 0.933 86 N CB 0.671 39.053 38.487 -0.176 0.000 1.137 86 N HN 0.417 nan 8.380 nan 0.000 0.498 87 M N 2.643 122.285 119.600 0.071 0.000 2.264 87 M HA 0.592 5.072 4.480 -0.000 0.000 0.352 87 M C -0.573 175.758 176.300 0.050 0.000 1.173 87 M CA -0.580 54.712 55.300 -0.013 0.000 1.075 87 M CB 1.693 34.286 32.600 -0.011 0.000 1.621 87 M HN 0.606 nan 8.290 nan 0.000 0.457 88 A N 4.116 126.870 122.820 -0.110 0.000 2.304 88 A HA 0.848 5.168 4.320 -0.000 0.000 0.323 88 A C -1.371 175.969 177.584 -0.406 0.000 1.195 88 A CA -0.380 51.679 52.037 0.037 0.000 0.826 88 A CB 0.290 19.420 19.000 0.215 0.000 1.184 88 A HN 0.708 nan 8.150 nan 0.000 0.496 89 F N 0.597 120.572 119.950 0.042 0.000 2.631 89 F HA 0.537 5.064 4.527 -0.000 0.000 0.328 89 F C 0.463 176.259 175.800 -0.007 0.000 1.067 89 F CA -0.716 57.287 58.000 0.006 0.000 0.969 89 F CB 1.969 40.956 39.000 -0.021 0.000 1.332 89 F HN 0.357 nan 8.300 nan 0.000 0.490 90 K N 1.183 121.727 120.400 0.240 0.000 2.235 90 K HA 0.304 4.624 4.320 -0.000 0.000 0.266 90 K C -1.985 174.748 176.600 0.222 0.000 0.980 90 K CA -0.469 55.907 56.287 0.147 0.000 0.849 90 K CB 1.637 34.186 32.500 0.082 0.000 1.098 90 K HN 0.716 nan 8.250 nan 0.000 0.445 91 W N 4.643 125.917 121.300 -0.045 0.000 3.132 91 W HA 0.253 4.913 4.660 -0.000 0.000 0.337 91 W C -0.464 176.014 176.519 -0.068 0.000 1.082 91 W CA -0.496 56.811 57.345 -0.062 0.000 1.242 91 W CB 0.816 30.226 29.460 -0.084 0.000 1.354 91 W HN 0.720 nan 8.180 nan 0.000 0.461 92 R N 4.486 124.618 120.500 -0.613 0.000 3.416 92 R HA -0.192 4.148 4.340 -0.000 0.000 0.263 92 R C 1.114 177.206 176.300 -0.347 0.000 1.053 92 R CA 1.408 57.115 56.100 -0.654 0.000 0.705 92 R CB -1.753 27.846 30.300 -1.168 0.000 1.124 92 R HN 1.601 nan 8.270 nan 0.000 0.444 93 G N -0.549 108.131 108.800 -0.199 0.000 2.196 93 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.268 93 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.268 93 G C 0.057 174.896 174.900 -0.102 0.000 0.975 93 G CA 1.273 46.298 45.100 -0.125 0.000 0.648 93 G HN 0.390 nan 8.290 nan 0.000 0.538 94 K N -0.059 120.282 120.400 -0.097 0.000 2.395 94 K HA 0.528 4.848 4.320 -0.000 0.000 0.247 94 K C -3.073 173.500 176.600 -0.046 0.000 0.973 94 K CA -2.209 54.031 56.287 -0.078 0.000 0.828 94 K CB 2.254 34.704 32.500 -0.084 0.000 1.272 94 K HN -0.075 nan 8.250 nan 0.000 0.439 95 P HA 0.142 nan 4.420 nan 0.000 0.271 95 P C -0.886 176.251 177.300 -0.272 0.000 1.216 95 P CA -0.514 62.449 63.100 -0.229 0.000 0.771 95 P CB 0.416 31.866 31.700 -0.417 0.000 0.864 96 L N 5.030 126.175 121.223 -0.130 0.000 2.316 96 L HA 0.501 4.841 4.340 -0.000 0.000 0.280 96 L C -1.364 175.538 176.870 0.053 0.000 1.006 96 L CA -0.525 54.269 54.840 -0.077 0.000 0.836 96 L CB -0.022 42.026 42.059 -0.018 0.000 1.221 96 L HN 0.109 nan 8.230 nan 0.000 0.418 97 F N 5.110 125.057 119.950 -0.006 0.000 2.424 97 F HA 0.482 5.008 4.527 -0.000 0.000 0.356 97 F C 0.173 176.007 175.800 0.057 0.000 1.110 97 F CA -0.715 57.307 58.000 0.037 0.000 1.161 97 F CB 1.437 40.401 39.000 -0.059 0.000 1.115 97 F HN 0.085 nan 8.300 nan 0.000 0.507 98 V N 5.322 125.462 119.914 0.377 0.000 2.380 98 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 98 V C -0.257 176.041 176.094 0.340 0.000 1.015 98 V CA -0.895 61.553 62.300 0.247 0.000 0.834 98 V CB 1.579 33.469 31.823 0.111 0.000 1.009 98 V HN 0.692 nan 8.190 nan 0.000 0.428 99 R N 3.104 123.838 120.500 0.390 0.000 2.562 99 R HA 0.509 4.849 4.340 -0.000 0.000 0.298 99 R C -0.832 175.756 176.300 0.479 0.000 0.961 99 R CA -0.658 55.667 56.100 0.375 0.000 0.881 99 R CB 1.406 31.831 30.300 0.209 0.000 1.159 99 R HN 0.856 nan 8.270 nan 0.000 0.450 100 H N 4.072 123.291 119.070 0.247 0.000 2.652 100 H HA 0.264 4.820 4.556 -0.000 0.000 0.298 100 H C -0.424 174.826 175.328 -0.129 0.000 1.076 100 H CA -0.661 55.298 56.048 -0.148 0.000 1.360 100 H CB 0.677 30.331 29.762 -0.180 0.000 1.421 100 H HN 0.372 nan 8.280 nan 0.000 0.464 101 R N 2.607 123.067 120.500 -0.066 0.000 2.404 101 R HA 0.169 4.509 4.340 -0.000 0.000 0.291 101 R C 0.139 176.310 176.300 -0.214 0.000 1.025 101 R CA -0.510 55.524 56.100 -0.111 0.000 0.991 101 R CB 1.376 31.649 30.300 -0.045 0.000 1.053 101 R HN 0.628 nan 8.270 nan 0.000 0.479 102 T N -1.954 112.503 114.554 -0.162 0.000 2.923 102 T HA 0.172 4.521 4.350 -0.000 0.000 0.281 102 T C 1.200 175.837 174.700 -0.105 0.000 0.995 102 T CA -0.984 61.021 62.100 -0.158 0.000 0.985 102 T CB 1.614 70.405 68.868 -0.128 0.000 1.114 102 T HN 0.575 nan 8.240 nan 0.000 0.548 103 K N 0.514 120.860 120.400 -0.091 0.000 2.059 103 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 103 K C 2.190 178.762 176.600 -0.046 0.000 1.050 103 K CA 1.917 58.167 56.287 -0.062 0.000 0.927 103 K CB -0.293 32.175 32.500 -0.054 0.000 0.714 103 K HN 0.691 nan 8.250 nan 0.000 0.447 104 K N 0.591 120.963 120.400 -0.047 0.000 2.032 104 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 104 K C 1.962 178.546 176.600 -0.027 0.000 1.048 104 K CA 2.116 58.381 56.287 -0.035 0.000 0.927 104 K CB -0.003 32.473 32.500 -0.040 0.000 0.712 104 K HN 0.251 nan 8.250 nan 0.000 0.441 105 E N 0.336 120.515 120.200 -0.036 0.000 2.047 105 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 105 E C 1.988 178.584 176.600 -0.007 0.000 0.987 105 E CA 1.487 57.873 56.400 -0.024 0.000 0.799 105 E CB -0.089 29.586 29.700 -0.041 0.000 0.752 105 E HN 0.280 nan 8.360 nan 0.000 0.449 106 I N 1.623 122.181 120.570 -0.021 0.000 2.036 106 I HA -0.315 3.855 4.170 -0.000 0.000 0.231 106 I C 1.993 178.111 176.117 0.001 0.000 1.044 106 I CA 1.316 62.609 61.300 -0.012 0.000 1.315 106 I CB -0.474 37.507 38.000 -0.031 0.000 1.051 106 I HN 0.024 nan 8.210 nan 0.000 0.391 107 D N 0.315 120.712 120.400 -0.004 0.000 2.116 107 D HA -0.268 4.372 4.640 -0.000 0.000 0.193 107 D C 2.122 178.433 176.300 0.020 0.000 0.998 107 D CA 1.457 55.461 54.000 0.006 0.000 0.836 107 D CB -0.461 40.339 40.800 -0.001 0.000 0.951 107 D HN 0.422 nan 8.370 nan 0.000 0.449 108 Q N -0.048 119.764 119.800 0.020 0.000 2.234 108 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 108 Q C 1.607 177.644 176.000 0.061 0.000 0.980 108 Q CA 1.115 56.939 55.803 0.035 0.000 0.869 108 Q CB 0.257 29.013 28.738 0.029 0.000 0.912 108 Q HN 0.126 nan 8.270 nan 0.000 0.436 109 E N -0.724 119.510 120.200 0.057 0.000 2.170 109 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 109 E C 1.582 178.216 176.600 0.056 0.000 0.981 109 E CA 0.954 57.396 56.400 0.070 0.000 0.830 109 E CB -0.083 29.657 29.700 0.066 0.000 0.775 109 E HN 0.406 nan 8.360 nan 0.000 0.470 110 A N 0.804 123.647 122.820 0.039 0.000 2.119 110 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 110 A C 2.186 179.817 177.584 0.078 0.000 1.152 110 A CA 1.231 53.290 52.037 0.036 0.000 0.708 110 A CB -0.129 18.882 19.000 0.018 0.000 0.805 110 A HN 0.195 nan 8.150 nan 0.000 0.460 111 A N -0.381 122.481 122.820 0.069 0.000 2.021 111 A HA 0.357 4.677 4.320 -0.000 0.000 0.216 111 A C 0.994 178.622 177.584 0.074 0.000 1.163 111 A CA 0.513 52.592 52.037 0.070 0.000 0.676 111 A CB -0.449 18.582 19.000 0.051 0.000 0.818 111 A HN 0.268 nan 8.150 nan 0.000 0.453 112 V N 1.325 121.287 119.914 0.080 0.000 2.811 112 V HA 0.115 4.235 4.120 -0.000 0.000 0.302 112 V C 0.477 176.618 176.094 0.078 0.000 1.063 112 V CA -0.671 61.674 62.300 0.076 0.000 1.088 112 V CB 0.844 32.717 31.823 0.083 0.000 0.982 112 V HN 0.375 nan 8.190 nan 0.000 0.485 113 E N 2.225 122.461 120.200 0.060 0.000 2.324 113 E HA 0.123 4.472 4.350 -0.000 0.000 0.271 113 E C 0.882 177.513 176.600 0.051 0.000 1.028 113 E CA 0.080 56.511 56.400 0.052 0.000 0.890 113 E CB 1.587 31.308 29.700 0.035 0.000 1.004 113 E HN 0.474 nan 8.360 nan 0.000 0.431 114 V N 3.544 123.493 119.914 0.058 0.000 2.332 114 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 114 V C 2.074 178.190 176.094 0.037 0.000 1.055 114 V CA 2.364 64.699 62.300 0.057 0.000 1.038 114 V CB -0.661 31.199 31.823 0.062 0.000 0.651 114 V HN 0.713 nan 8.190 nan 0.000 0.450 115 S N -0.905 114.811 115.700 0.026 0.000 2.603 115 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 115 S C 1.583 176.192 174.600 0.016 0.000 0.972 115 S CA 0.531 58.742 58.200 0.018 0.000 0.935 115 S CB -0.172 63.036 63.200 0.013 0.000 0.769 115 S HN 0.625 nan 8.310 nan 0.000 0.536 116 Q N 0.411 120.223 119.800 0.019 0.000 2.384 116 Q HA 0.367 4.707 4.340 -0.000 0.000 0.207 116 Q C 0.329 176.333 176.000 0.007 0.000 0.904 116 Q CA 0.176 55.988 55.803 0.015 0.000 0.933 116 Q CB 0.143 28.893 28.738 0.021 0.000 1.077 116 Q HN 0.592 nan 8.270 nan 0.000 0.522 117 L N 0.297 121.526 121.223 0.009 0.000 2.379 117 L HA 0.329 4.669 4.340 -0.000 0.000 0.269 117 L C 1.699 178.568 176.870 -0.000 0.000 1.084 117 L CA -0.382 54.457 54.840 -0.002 0.000 0.802 117 L CB 0.884 42.950 42.059 0.010 0.000 1.175 117 L HN -0.085 nan 8.230 nan 0.000 0.448 118 R N 0.295 120.788 120.500 -0.012 0.000 2.115 118 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 118 R C -0.162 176.145 176.300 0.011 0.000 1.100 118 R CA 0.993 57.089 56.100 -0.006 0.000 0.980 118 R CB 0.241 30.529 30.300 -0.021 0.000 0.875 118 R HN 0.638 nan 8.270 nan 0.000 0.445 119 D N 0.837 121.249 120.400 0.019 0.000 2.434 119 D HA 0.168 4.808 4.640 -0.000 0.000 0.275 119 D C -2.517 173.810 176.300 0.045 0.000 1.172 119 D CA -2.488 51.536 54.000 0.040 0.000 0.916 119 D CB 1.180 42.016 40.800 0.061 0.000 1.041 119 D HN 0.017 nan 8.370 nan 0.000 0.501 120 P HA -0.014 nan 4.420 nan 0.000 0.259 120 P C -0.647 176.692 177.300 0.065 0.000 1.211 120 P CA 0.249 63.377 63.100 0.047 0.000 0.810 120 P CB 0.428 32.150 31.700 0.037 0.000 0.815 121 Q N 1.794 121.643 119.800 0.082 0.000 2.281 121 Q HA 0.151 4.491 4.340 -0.000 0.000 0.263 121 Q C -0.736 175.350 176.000 0.143 0.000 0.989 121 Q CA -0.477 55.390 55.803 0.107 0.000 0.852 121 Q CB 2.110 30.905 28.738 0.094 0.000 1.337 121 Q HN 0.605 nan 8.270 nan 0.000 0.418 122 H N 3.058 122.158 119.070 0.049 0.000 2.878 122 H HA -0.020 4.536 4.556 -0.000 0.000 0.290 122 H C 0.484 175.849 175.328 0.063 0.000 1.065 122 H CA 0.311 56.389 56.048 0.050 0.000 1.477 122 H CB 0.938 30.725 29.762 0.042 0.000 1.484 122 H HN 0.786 nan 8.280 nan 0.000 0.504 123 D N 4.091 124.398 120.400 -0.156 0.000 2.158 123 D HA -0.189 4.450 4.640 -0.000 0.000 0.197 123 D C 1.850 178.037 176.300 -0.187 0.000 0.995 123 D CA 1.200 55.130 54.000 -0.116 0.000 0.846 123 D CB 0.152 40.913 40.800 -0.065 0.000 0.941 123 D HN 0.670 nan 8.370 nan 0.000 0.456 124 L N 0.004 120.923 121.223 -0.507 0.000 2.610 124 L HA 0.050 4.390 4.340 -0.000 0.000 0.232 124 L C 1.860 178.694 176.870 -0.059 0.000 1.149 124 L CA 0.675 55.336 54.840 -0.298 0.000 0.872 124 L CB -0.441 41.416 42.059 -0.337 0.000 0.992 124 L HN 0.261 nan 8.230 nan 0.000 0.447 125 E N -0.342 119.865 120.200 0.011 0.000 2.498 125 E HA -0.003 4.347 4.350 -0.000 0.000 0.203 125 E C 1.715 178.366 176.600 0.085 0.000 1.013 125 E CA -0.150 56.336 56.400 0.143 0.000 0.927 125 E CB 0.346 30.193 29.700 0.245 0.000 1.012 125 E HN 0.343 nan 8.360 nan 0.000 0.482 126 R N 0.622 121.158 120.500 0.059 0.000 2.365 126 R HA 0.193 4.532 4.340 -0.000 0.000 0.223 126 R C 0.218 176.585 176.300 0.111 0.000 0.899 126 R CA 0.380 56.529 56.100 0.081 0.000 1.059 126 R CB 1.599 31.947 30.300 0.081 0.000 1.086 126 R HN 0.152 nan 8.270 nan 0.000 0.522 127 V N -2.912 117.062 119.914 0.100 0.000 2.914 127 V HA 0.441 4.561 4.120 -0.000 0.000 0.314 127 V C 0.205 176.386 176.094 0.146 0.000 1.084 127 V CA -1.021 61.373 62.300 0.156 0.000 0.963 127 V CB 2.688 34.600 31.823 0.149 0.000 1.025 127 V HN -0.087 nan 8.190 nan 0.000 0.432 128 K N 0.647 121.183 120.400 0.225 0.000 2.190 128 K HA 0.350 4.669 4.320 -0.000 0.000 0.202 128 K C 0.159 176.858 176.600 0.166 0.000 1.045 128 K CA 0.517 56.919 56.287 0.193 0.000 0.976 128 K CB 0.271 32.946 32.500 0.292 0.000 0.849 128 K HN 0.615 nan 8.250 nan 0.000 0.468 129 K N 0.829 121.380 120.400 0.252 0.000 2.345 129 K HA 0.205 4.525 4.320 -0.000 0.000 0.255 129 K C -2.397 174.302 176.600 0.164 0.000 0.934 129 K CA -1.924 54.459 56.287 0.160 0.000 0.801 129 K CB 2.117 34.699 32.500 0.136 0.000 1.137 129 K HN -0.251 nan 8.250 nan 0.000 0.424 130 P HA -0.247 nan 4.420 nan 0.000 0.216 130 P C 0.800 178.085 177.300 -0.025 0.000 1.150 130 P CA 1.211 64.322 63.100 0.019 0.000 0.837 130 P CB 0.276 31.967 31.700 -0.014 0.000 0.786 131 E N -1.256 118.859 120.200 -0.142 0.000 2.502 131 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 131 E C -0.346 175.968 176.600 -0.477 0.000 1.062 131 E CA 0.258 56.475 56.400 -0.305 0.000 0.867 131 E CB -0.526 28.939 29.700 -0.391 0.000 0.888 131 E HN 0.399 nan 8.360 nan 0.000 0.510 132 W N 0.490 121.901 121.300 0.185 0.000 2.538 132 W HA 0.472 5.132 4.660 -0.000 0.000 0.322 132 W C -1.032 175.580 176.519 0.155 0.000 1.028 132 W CA -1.118 56.335 57.345 0.179 0.000 1.228 132 W CB 1.989 31.613 29.460 0.272 0.000 1.356 132 W HN -0.273 nan 8.180 nan 0.000 0.452 133 V N 6.332 126.535 119.914 0.481 0.000 2.409 133 V HA 0.549 4.669 4.120 -0.000 0.000 0.291 133 V C -0.634 175.571 176.094 0.186 0.000 1.020 133 V CA -0.788 61.690 62.300 0.296 0.000 0.848 133 V CB 1.248 33.242 31.823 0.285 0.000 0.990 133 V HN 0.448 nan 8.190 nan 0.000 0.430 134 I N 7.872 128.466 120.570 0.039 0.000 2.411 134 I HA 0.485 4.655 4.170 -0.000 0.000 0.284 134 I C -0.722 175.326 176.117 -0.116 0.000 1.012 134 I CA -0.250 60.948 61.300 -0.169 0.000 1.119 134 I CB 1.420 39.056 38.000 -0.605 0.000 1.261 134 I HN 0.363 nan 8.210 nan 0.000 0.448 135 L N 5.928 127.114 121.223 -0.063 0.000 2.350 135 L HA 0.576 4.916 4.340 -0.000 0.000 0.260 135 L C -0.501 176.298 176.870 -0.118 0.000 1.015 135 L CA -1.117 53.677 54.840 -0.076 0.000 0.821 135 L CB 2.716 44.722 42.059 -0.088 0.000 1.370 135 L HN 0.330 nan 8.230 nan 0.000 0.416 136 I N 1.529 122.032 120.570 -0.113 0.000 2.396 136 I HA 0.090 4.260 4.170 -0.000 0.000 0.289 136 I C 1.200 177.183 176.117 -0.223 0.000 1.056 136 I CA 0.220 61.465 61.300 -0.092 0.000 1.365 136 I CB 0.998 38.992 38.000 -0.011 0.000 1.407 136 I HN 0.755 nan 8.210 nan 0.000 0.509 137 G N 6.571 115.147 108.800 -0.373 0.000 3.356 137 G HA2 0.297 4.257 3.960 -0.000 0.000 0.239 137 G HA3 0.297 4.257 3.960 -0.000 0.000 0.239 137 G C 0.101 174.807 174.900 -0.323 0.000 1.252 137 G CA 0.016 44.754 45.100 -0.605 0.000 1.611 137 G HN 0.396 nan 8.290 nan 0.000 0.580 138 V N -0.209 119.579 119.914 -0.209 0.000 2.569 138 V HA 0.232 4.352 4.120 -0.000 0.000 0.301 138 V C 0.305 176.339 176.094 -0.101 0.000 1.044 138 V CA -1.634 60.590 62.300 -0.126 0.000 0.874 138 V CB 1.041 32.812 31.823 -0.088 0.000 1.002 138 V HN 0.214 nan 8.190 nan 0.000 0.424 139 C N 4.416 123.690 119.300 -0.045 0.000 2.642 139 C HA 0.181 4.641 4.460 -0.000 0.000 0.420 139 C C 2.306 177.355 174.990 0.098 0.000 1.349 139 C CA 0.917 59.966 59.018 0.053 0.000 1.821 139 C CB 0.521 28.365 27.740 0.172 0.000 2.637 139 C HN 1.150 nan 8.230 nan 0.000 0.605 140 T N 1.567 116.225 114.554 0.174 0.000 3.113 140 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 140 T C 1.493 176.300 174.700 0.179 0.000 1.143 140 T CA 1.687 63.878 62.100 0.152 0.000 1.090 140 T CB -0.536 68.437 68.868 0.175 0.000 0.922 140 T HN 0.937 nan 8.240 nan 0.000 0.521 141 H N 1.003 120.131 119.070 0.096 0.000 2.265 141 H HA 0.231 4.787 4.556 -0.000 0.000 0.305 141 H C 0.809 176.139 175.328 0.004 0.000 1.054 141 H CA 0.931 57.007 56.048 0.046 0.000 1.296 141 H CB 0.026 29.823 29.762 0.060 0.000 1.395 141 H HN 0.321 nan 8.280 nan 0.000 0.502 142 L N 0.477 121.544 121.223 -0.259 0.000 3.313 142 L HA 0.239 4.579 4.340 -0.000 0.000 0.320 142 L C 0.693 177.496 176.870 -0.113 0.000 1.304 142 L CA 0.345 55.009 54.840 -0.293 0.000 0.920 142 L CB 1.511 43.258 42.059 -0.519 0.000 1.357 142 L HN 0.766 nan 8.230 nan 0.000 0.602 143 G N -0.408 108.362 108.800 -0.050 0.000 2.155 143 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 143 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 143 G C 0.408 175.292 174.900 -0.027 0.000 0.983 143 G CA 0.276 45.355 45.100 -0.036 0.000 0.676 143 G HN 0.436 nan 8.290 nan 0.000 0.528 144 c N -0.862 117.737 118.600 -0.002 0.000 2.480 144 c HA 0.634 5.204 4.570 -0.000 0.000 0.344 144 c C 1.151 175.230 174.090 -0.017 0.000 1.380 144 c CA -0.206 56.123 56.329 0.001 0.000 2.386 144 c CB 1.270 43.800 42.510 0.034 0.000 2.210 144 c HN 0.519 nan 8.230 nan 0.000 0.640 145 V N 2.783 122.684 119.914 -0.021 0.000 2.347 145 V HA 0.311 4.431 4.120 -0.000 0.000 0.280 145 V C -2.266 173.843 176.094 0.026 0.000 1.021 145 V CA -1.195 61.091 62.300 -0.023 0.000 0.847 145 V CB 0.851 32.656 31.823 -0.030 0.000 0.990 145 V HN 0.760 nan 8.190 nan 0.000 0.444 146 P HA 0.411 nan 4.420 nan 0.000 0.274 146 P C -0.576 176.881 177.300 0.261 0.000 1.231 146 P CA -0.255 62.932 63.100 0.144 0.000 0.790 146 P CB 0.742 32.524 31.700 0.136 0.000 0.951 147 I N 0.995 121.673 120.570 0.181 0.000 2.392 147 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 147 I C 0.616 176.807 176.117 0.123 0.000 0.985 147 I CA -0.883 60.512 61.300 0.158 0.000 1.221 147 I CB 1.388 39.449 38.000 0.100 0.000 1.366 147 I HN 0.305 nan 8.210 nan 0.000 0.467 148 A N 4.997 127.819 122.820 0.002 0.000 2.407 148 A HA 0.258 4.578 4.320 -0.000 0.000 0.248 148 A C 0.754 178.272 177.584 -0.109 0.000 1.082 148 A CA -0.231 51.715 52.037 -0.152 0.000 0.785 148 A CB -0.043 18.830 19.000 -0.211 0.000 1.020 148 A HN 0.943 nan 8.150 nan 0.000 0.489 149 N N -1.571 117.021 118.700 -0.179 0.000 2.725 149 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 149 N C -0.081 175.400 175.510 -0.048 0.000 1.103 149 N CA 1.294 54.277 53.050 -0.111 0.000 0.707 149 N CB -1.657 36.787 38.487 -0.071 0.000 1.043 149 N HN 1.356 nan 8.380 nan 0.000 0.553 150 A N -1.174 121.634 122.820 -0.020 0.000 2.569 150 A HA 0.950 5.270 4.320 -0.000 0.000 0.290 150 A C 0.636 178.276 177.584 0.094 0.000 1.136 150 A CA 0.238 52.306 52.037 0.051 0.000 0.710 150 A CB 1.716 20.786 19.000 0.117 0.000 1.303 150 A HN 1.212 nan 8.150 nan 0.000 0.413 151 G N -0.153 108.689 108.800 0.070 0.000 2.592 151 G HA2 0.072 4.031 3.960 -0.000 0.000 0.684 151 G HA3 0.072 4.031 3.960 -0.000 0.000 0.684 151 G C -0.399 174.592 174.900 0.150 0.000 1.291 151 G CA 0.188 45.351 45.100 0.104 0.000 0.891 151 G HN 0.740 nan 8.290 nan 0.000 0.544 152 D N -0.479 120.102 120.400 0.303 0.000 2.371 152 D HA 0.146 4.785 4.640 -0.000 0.000 0.221 152 D C 1.222 177.294 176.300 -0.380 0.000 0.986 152 D CA 1.102 55.073 54.000 -0.048 0.000 0.899 152 D CB -0.071 40.658 40.800 -0.118 0.000 0.902 152 D HN 0.278 nan 8.370 nan 0.000 0.530 153 F N -0.731 119.274 119.950 0.092 0.000 2.814 153 F HA 0.323 4.850 4.527 -0.000 0.000 0.326 153 F C 1.513 177.330 175.800 0.028 0.000 1.159 153 F CA -0.650 57.387 58.000 0.062 0.000 1.234 153 F CB 0.539 39.595 39.000 0.094 0.000 1.016 153 F HN -0.113 nan 8.300 nan 0.000 0.510 154 G N 0.888 109.744 108.800 0.094 0.000 2.361 154 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.294 154 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.294 154 G C 0.953 175.817 174.900 -0.060 0.000 1.004 154 G CA 0.663 45.769 45.100 0.009 0.000 0.870 154 G HN 0.734 nan 8.290 nan 0.000 0.510 155 G N -1.159 107.604 108.800 -0.062 0.000 2.449 155 G HA2 0.572 4.532 3.960 -0.000 0.000 0.192 155 G HA3 0.572 4.532 3.960 -0.000 0.000 0.192 155 G C -0.246 174.279 174.900 -0.625 0.000 1.776 155 G CA 0.047 44.920 45.100 -0.379 0.000 0.699 155 G HN 0.520 nan 8.290 nan 0.000 0.745 156 Y N -1.264 119.125 120.300 0.149 0.000 2.562 156 Y HA 0.667 5.217 4.550 -0.000 0.000 0.345 156 Y C -1.489 174.573 175.900 0.270 0.000 1.045 156 Y CA -1.317 56.864 58.100 0.135 0.000 1.028 156 Y CB 2.151 40.655 38.460 0.073 0.000 1.297 156 Y HN 0.421 nan 8.280 nan 0.000 0.463 157 Y N 1.685 122.112 120.300 0.212 0.000 2.396 157 Y HA 0.535 5.085 4.550 -0.000 0.000 0.332 157 Y C -1.400 174.554 175.900 0.090 0.000 1.034 157 Y CA -2.019 56.105 58.100 0.040 0.000 1.057 157 Y CB 1.338 39.654 38.460 -0.240 0.000 1.220 157 Y HN 0.947 nan 8.280 nan 0.000 0.440 158 C N 10.539 129.598 119.300 -0.401 0.000 2.256 158 C HA 0.438 4.898 4.460 -0.000 0.000 0.333 158 C C -1.214 173.322 174.990 -0.757 0.000 1.183 158 C CA -1.974 56.806 59.018 -0.396 0.000 1.692 158 C CB -0.138 27.617 27.740 0.025 0.000 2.274 158 C HN 0.796 nan 8.230 nan 0.000 0.509 159 P HA -0.037 nan 4.420 nan 0.000 0.228 159 P C 1.466 178.688 177.300 -0.129 0.000 1.151 159 P CA 1.103 63.934 63.100 -0.448 0.000 0.770 159 P CB -0.138 31.418 31.700 -0.240 0.000 0.786 160 c N -1.152 117.397 118.600 -0.086 0.000 2.432 160 c HA -0.071 4.499 4.570 -0.000 0.000 0.277 160 c C 1.809 175.744 174.090 -0.260 0.000 1.249 160 c CA 1.154 57.438 56.329 -0.076 0.000 1.725 160 c CB -2.003 40.562 42.510 0.091 0.000 2.028 160 c HN 0.390 nan 8.230 nan 0.000 0.477 161 H N -1.974 117.186 119.070 0.150 0.000 3.124 161 H HA 0.343 4.899 4.556 -0.000 0.000 0.250 161 H C 1.176 176.628 175.328 0.208 0.000 1.184 161 H CA 0.583 56.752 56.048 0.201 0.000 1.013 161 H CB -0.035 29.924 29.762 0.328 0.000 1.891 161 H HN 0.348 nan 8.280 nan 0.000 0.687 162 G N 0.935 109.937 108.800 0.336 0.000 2.176 162 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 162 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 162 G C -0.016 175.252 174.900 0.614 0.000 1.024 162 G CA 0.368 45.826 45.100 0.596 0.000 0.755 162 G HN 0.321 nan 8.290 nan 0.000 0.507 163 S N 0.978 116.899 115.700 0.368 0.000 2.488 163 S HA 0.342 4.812 4.470 -0.000 0.000 0.278 163 S C 0.346 175.150 174.600 0.340 0.000 1.259 163 S CA -0.221 58.135 58.200 0.259 0.000 1.061 163 S CB 0.264 63.588 63.200 0.207 0.000 0.910 163 S HN 0.436 nan 8.310 nan 0.000 0.491 164 H N 2.519 121.636 119.070 0.078 0.000 2.467 164 H HA 0.360 4.916 4.556 -0.000 0.000 0.326 164 H C -1.026 174.208 175.328 -0.158 0.000 1.094 164 H CA -0.264 55.880 56.048 0.161 0.000 1.253 164 H CB 0.977 30.844 29.762 0.176 0.000 1.439 164 H HN 0.526 nan 8.280 nan 0.000 0.479 165 Y N 0.945 121.396 120.300 0.252 0.000 2.570 165 Y HA 0.086 4.636 4.550 -0.000 0.000 0.345 165 Y C 0.284 176.300 175.900 0.194 0.000 1.014 165 Y CA -0.989 57.213 58.100 0.170 0.000 1.063 165 Y CB 1.380 39.992 38.460 0.253 0.000 1.272 165 Y HN 0.694 nan 8.280 nan 0.000 0.477 166 D N -0.076 120.497 120.400 0.289 0.000 2.466 166 D HA 0.416 5.056 4.640 -0.000 0.000 0.262 166 D C 0.614 177.057 176.300 0.239 0.000 1.177 166 D CA -0.492 53.662 54.000 0.256 0.000 1.035 166 D CB 0.749 41.652 40.800 0.171 0.000 1.105 166 D HN 0.563 nan 8.370 nan 0.000 0.551 167 A N -0.657 122.244 122.820 0.136 0.000 2.248 167 A HA 0.004 4.324 4.320 -0.000 0.000 0.210 167 A C 1.761 179.438 177.584 0.155 0.000 1.174 167 A CA 1.065 53.132 52.037 0.050 0.000 0.750 167 A CB -0.862 18.140 19.000 0.005 0.000 0.780 167 A HN 0.411 nan 8.150 nan 0.000 0.478 168 S N -1.681 114.137 115.700 0.196 0.000 2.539 168 S HA 0.380 4.850 4.470 -0.000 0.000 0.221 168 S C 1.257 175.996 174.600 0.232 0.000 0.987 168 S CA 1.133 59.443 58.200 0.184 0.000 0.929 168 S CB -0.243 63.032 63.200 0.124 0.000 0.832 168 S HN 1.737 nan 8.310 nan 0.000 0.492 169 G N 1.652 110.654 108.800 0.337 0.000 2.136 169 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 169 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 169 G C -0.020 175.083 174.900 0.339 0.000 0.989 169 G CA -0.002 45.270 45.100 0.287 0.000 0.682 169 G HN 0.543 nan 8.290 nan 0.000 0.522 170 R N -0.543 120.156 120.500 0.332 0.000 2.404 170 R HA 0.552 4.892 4.340 -0.000 0.000 0.291 170 R C 0.419 176.840 176.300 0.202 0.000 1.025 170 R CA -0.922 55.337 56.100 0.265 0.000 0.991 170 R CB 1.098 31.468 30.300 0.118 0.000 1.053 170 R HN 0.253 nan 8.270 nan 0.000 0.479 171 I N 2.892 123.491 120.570 0.048 0.000 2.533 171 I HA -0.023 4.147 4.170 -0.000 0.000 0.284 171 I C 0.525 176.437 176.117 -0.342 0.000 1.109 171 I CA 0.656 61.710 61.300 -0.410 0.000 1.412 171 I CB 0.420 38.256 38.000 -0.273 0.000 1.396 171 I HN 0.586 nan 8.210 nan 0.000 0.543 172 R N 5.444 125.657 120.500 -0.478 0.000 2.302 172 R HA 0.304 4.644 4.340 -0.000 0.000 0.187 172 R C 0.080 176.180 176.300 -0.334 0.000 0.904 172 R CA 0.200 55.980 56.100 -0.534 0.000 1.105 172 R CB -0.282 29.241 30.300 -1.296 0.000 1.239 172 R HN 0.558 nan 8.270 nan 0.000 0.620 173 K N 0.060 120.313 120.400 -0.245 0.000 2.385 173 K HA 0.496 4.816 4.320 -0.000 0.000 0.248 173 K C -0.741 175.833 176.600 -0.042 0.000 0.955 173 K CA 0.060 56.281 56.287 -0.110 0.000 0.816 173 K CB 2.107 34.506 32.500 -0.169 0.000 1.250 173 K HN 0.254 nan 8.250 nan 0.000 0.434 174 G N 2.882 111.666 108.800 -0.027 0.000 2.663 174 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 174 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 174 G C -1.938 172.881 174.900 -0.135 0.000 1.246 174 G CA -0.553 44.533 45.100 -0.025 0.000 0.795 174 G HN 0.480 nan 8.290 nan 0.000 0.627 175 P HA 0.139 nan 4.420 nan 0.000 0.228 175 P C 1.182 178.328 177.300 -0.256 0.000 1.151 175 P CA 1.298 64.211 63.100 -0.311 0.000 0.770 175 P CB -0.108 31.276 31.700 -0.526 0.000 0.786 176 A N 2.898 125.595 122.820 -0.206 0.000 2.558 176 A HA 0.016 4.336 4.320 -0.000 0.000 0.262 176 A C -0.605 176.989 177.584 0.017 0.000 1.049 176 A CA -0.510 51.537 52.037 0.017 0.000 0.804 176 A CB -0.653 18.397 19.000 0.083 0.000 0.957 176 A HN 0.189 nan 8.150 nan 0.000 0.520 177 P HA -0.101 nan 4.420 nan 0.000 0.218 177 P C 0.293 177.628 177.300 0.060 0.000 1.148 177 P CA 1.291 64.421 63.100 0.050 0.000 0.822 177 P CB 0.015 31.754 31.700 0.065 0.000 0.784 178 L N -2.304 118.983 121.223 0.107 0.000 2.251 178 L HA 0.428 4.768 4.340 -0.000 0.000 0.244 178 L C 0.181 177.195 176.870 0.239 0.000 1.095 178 L CA -1.409 53.506 54.840 0.125 0.000 0.910 178 L CB 0.627 42.748 42.059 0.105 0.000 1.516 178 L HN -0.269 nan 8.230 nan 0.000 0.429 179 N N 0.633 119.473 118.700 0.234 0.000 2.483 179 N HA 0.412 5.152 4.740 -0.000 0.000 0.269 179 N C -0.514 175.109 175.510 0.188 0.000 1.209 179 N CA -0.514 52.751 53.050 0.358 0.000 0.969 179 N CB 0.742 39.359 38.487 0.217 0.000 1.173 179 N HN 0.388 nan 8.380 nan 0.000 0.475 180 L N 0.487 121.679 121.223 -0.051 0.000 2.559 180 L HA -0.033 4.307 4.340 -0.000 0.000 0.282 180 L C 1.321 178.152 176.870 -0.065 0.000 1.232 180 L CA 0.257 54.959 54.840 -0.229 0.000 0.885 180 L CB -0.023 41.757 42.059 -0.465 0.000 1.131 180 L HN 0.531 nan 8.230 nan 0.000 0.498 181 E N 2.499 122.674 120.200 -0.041 0.000 2.392 181 E HA 0.193 4.543 4.350 -0.000 0.000 0.264 181 E C -1.192 175.414 176.600 0.010 0.000 1.024 181 E CA -0.593 55.812 56.400 0.008 0.000 0.903 181 E CB 1.060 30.774 29.700 0.023 0.000 0.963 181 E HN 0.327 nan 8.360 nan 0.000 0.432 182 V N 7.291 127.233 119.914 0.047 0.000 2.347 182 V HA 0.304 4.423 4.120 -0.000 0.000 0.280 182 V C -1.818 174.333 176.094 0.095 0.000 1.021 182 V CA -1.595 60.744 62.300 0.065 0.000 0.847 182 V CB 0.894 32.789 31.823 0.121 0.000 0.990 182 V HN 0.784 nan 8.190 nan 0.000 0.444 183 P HA 0.061 nan 4.420 nan 0.000 0.269 183 P C -0.007 177.406 177.300 0.189 0.000 1.215 183 P CA 0.041 63.177 63.100 0.060 0.000 0.780 183 P CB 0.778 32.307 31.700 -0.284 0.000 0.898 184 S N 2.062 117.858 115.700 0.160 0.000 2.533 184 S HA 0.399 4.869 4.470 -0.000 0.000 0.282 184 S C -0.530 174.164 174.600 0.157 0.000 1.304 184 S CA -0.061 58.212 58.200 0.121 0.000 1.063 184 S CB -0.923 62.335 63.200 0.096 0.000 0.881 184 S HN 0.521 nan 8.310 nan 0.000 0.493 185 Y N 1.279 121.521 120.300 -0.096 0.000 2.952 185 Y HA 0.707 5.257 4.550 -0.000 0.000 0.346 185 Y C -1.329 174.507 175.900 -0.107 0.000 1.388 185 Y CA -1.055 56.956 58.100 -0.148 0.000 1.097 185 Y CB 0.447 38.746 38.460 -0.268 0.000 1.732 185 Y HN 0.642 nan 8.280 nan 0.000 0.431 186 E N 0.165 120.356 120.200 -0.015 0.000 2.432 186 E HA 0.410 4.760 4.350 -0.000 0.000 0.279 186 E C -2.180 174.432 176.600 0.020 0.000 1.099 186 E CA -0.899 55.479 56.400 -0.036 0.000 0.859 186 E CB 2.032 31.712 29.700 -0.033 0.000 1.402 186 E HN 0.401 nan 8.360 nan 0.000 0.451 187 F N 0.701 120.672 119.950 0.034 0.000 2.425 187 F HA 0.316 4.843 4.527 -0.000 0.000 0.331 187 F C 1.407 177.198 175.800 -0.014 0.000 1.085 187 F CA 0.027 58.034 58.000 0.011 0.000 1.028 187 F CB 2.014 41.028 39.000 0.023 0.000 1.177 187 F HN 0.574 nan 8.300 nan 0.000 0.487 188 T N -2.223 112.433 114.554 0.170 0.000 3.015 188 T HA 0.243 4.593 4.350 -0.000 0.000 0.250 188 T C 0.196 174.954 174.700 0.096 0.000 1.057 188 T CA 0.490 62.642 62.100 0.086 0.000 1.066 188 T CB -0.007 68.870 68.868 0.015 0.000 0.959 188 T HN 0.568 nan 8.240 nan 0.000 0.488 189 S N 1.065 116.853 115.700 0.147 0.000 2.660 189 S HA 0.205 4.675 4.470 -0.000 0.000 0.264 189 S C -0.265 174.396 174.600 0.103 0.000 1.131 189 S CA -0.168 58.087 58.200 0.093 0.000 0.846 189 S CB 0.568 63.801 63.200 0.055 0.000 1.151 189 S HN 0.122 nan 8.310 nan 0.000 0.486 190 D N 0.968 121.400 120.400 0.054 0.000 2.218 190 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 190 D C 0.812 177.175 176.300 0.104 0.000 0.976 190 D CA 1.879 55.909 54.000 0.049 0.000 0.853 190 D CB -0.488 40.335 40.800 0.038 0.000 0.939 190 D HN 0.767 nan 8.370 nan 0.000 0.481 191 D N -1.379 119.074 120.400 0.089 0.000 2.469 191 D HA 0.029 4.669 4.640 -0.000 0.000 0.213 191 D C 0.245 176.554 176.300 0.014 0.000 1.135 191 D CA -0.336 53.707 54.000 0.071 0.000 0.834 191 D CB 0.239 41.072 40.800 0.054 0.000 1.009 191 D HN 0.015 nan 8.370 nan 0.000 0.507 192 M N 1.352 120.978 119.600 0.044 0.000 2.456 192 M HA 0.478 4.957 4.480 -0.000 0.000 0.324 192 M C -0.855 175.431 176.300 -0.024 0.000 1.124 192 M CA -1.418 53.866 55.300 -0.026 0.000 0.959 192 M CB 2.328 34.916 32.600 -0.021 0.000 1.692 192 M HN -0.125 nan 8.290 nan 0.000 0.444 193 V N 4.470 124.234 119.914 -0.250 0.000 2.808 193 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 193 V C -1.632 174.224 176.094 -0.397 0.000 1.099 193 V CA -0.541 61.472 62.300 -0.479 0.000 0.920 193 V CB 2.422 33.678 31.823 -0.944 0.000 1.014 193 V HN 0.806 nan 8.190 nan 0.000 0.425 194 I N 6.718 127.101 120.570 -0.313 0.000 2.382 194 I HA 0.489 4.659 4.170 -0.000 0.000 0.286 194 I C -0.570 175.405 176.117 -0.237 0.000 1.002 194 I CA -0.758 60.399 61.300 -0.239 0.000 1.135 194 I CB 2.032 39.958 38.000 -0.123 0.000 1.288 194 I HN 0.356 nan 8.210 nan 0.000 0.448 195 V N 5.531 125.239 119.914 -0.343 0.000 2.532 195 V HA 0.934 5.054 4.120 -0.000 0.000 0.295 195 V C 0.525 176.498 176.094 -0.201 0.000 1.041 195 V CA -0.164 61.900 62.300 -0.394 0.000 0.926 195 V CB 1.100 32.396 31.823 -0.879 0.000 0.992 195 V HN 1.055 nan 8.190 nan 0.000 0.457 196 G N 0.000 108.784 108.800 -0.026 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.209 45.100 0.181 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925