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 3mrw_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 0.000 176.422 176.300 0.203 0.000 2.045 1 D CA 0.000 54.112 54.000 0.188 0.000 0.868 1 D CB 0.000 41.005 40.800 0.342 0.000 0.688 2 V N -2.262 117.785 119.914 0.222 0.000 2.962 2 V HA 0.985 5.096 4.120 -0.015 0.000 0.313 2 V C -0.566 175.739 176.094 0.352 0.000 1.099 2 V CA -0.418 62.049 62.300 0.278 0.000 0.971 2 V CB 2.104 34.091 31.823 0.274 0.000 1.028 2 V HN 0.505 nan 8.190 nan 0.000 0.430 3 S N 2.463 118.385 115.700 0.370 0.000 2.599 3 S HA 0.915 5.376 4.470 -0.015 0.000 0.287 3 S C -1.403 173.347 174.600 0.249 0.000 1.105 3 S CA -0.388 58.025 58.200 0.355 0.000 0.899 3 S CB 1.857 65.291 63.200 0.390 0.000 1.100 3 S HN 1.123 nan 8.310 nan 0.000 0.482 4 F N 1.704 121.599 119.950 -0.091 0.000 2.588 4 F HA 0.537 5.054 4.527 -0.017 0.000 0.318 4 F C -1.087 174.716 175.800 0.005 0.000 1.155 4 F CA -0.759 57.074 58.000 -0.279 0.000 0.967 4 F CB 1.235 39.576 39.000 -1.098 0.000 1.236 4 F HN 0.496 nan 8.300 nan 0.000 0.455 5 R N 6.226 126.405 120.500 -0.534 0.000 2.338 5 R HA 0.427 4.758 4.340 -0.015 0.000 0.317 5 R C 0.370 176.212 176.300 -0.762 0.000 0.968 5 R CA -0.837 54.989 56.100 -0.458 0.000 0.849 5 R CB 1.637 31.744 30.300 -0.321 0.000 1.128 5 R HN 0.636 nan 8.270 nan 0.000 0.448 6 L N 0.997 121.949 121.223 -0.451 0.000 2.341 6 L HA 0.043 4.374 4.340 -0.015 0.000 0.214 6 L C 0.895 177.743 176.870 -0.037 0.000 1.115 6 L CA 1.195 55.862 54.840 -0.289 0.000 0.820 6 L CB -0.324 41.694 42.059 -0.069 0.000 0.944 6 L HN 0.529 nan 8.230 nan 0.000 0.452 7 S N -0.124 115.542 115.700 -0.058 0.000 2.465 7 S HA 0.346 4.807 4.470 -0.015 0.000 0.280 7 S C 1.297 175.880 174.600 -0.027 0.000 1.232 7 S CA 0.509 58.684 58.200 -0.041 0.000 1.066 7 S CB 0.198 63.227 63.200 -0.285 0.000 0.929 7 S HN 0.664 nan 8.310 nan 0.000 0.494 8 G N 3.239 112.090 108.800 0.085 0.000 2.162 8 G HA2 -0.200 3.751 3.960 -0.015 0.000 0.260 8 G HA3 -0.200 3.751 3.960 -0.015 0.000 0.260 8 G C 0.350 175.310 174.900 0.101 0.000 0.976 8 G CA 0.137 45.282 45.100 0.075 0.000 0.655 8 G HN 1.434 nan 8.290 nan 0.000 0.533 9 A N 0.364 123.240 122.820 0.094 0.000 2.483 9 A HA 0.534 4.845 4.320 -0.015 0.000 0.238 9 A C 0.594 178.331 177.584 0.256 0.000 1.070 9 A CA 1.144 53.276 52.037 0.158 0.000 0.770 9 A CB 0.305 19.373 19.000 0.114 0.000 1.008 9 A HN 1.257 nan 8.150 nan 0.000 0.497 10 D N 0.730 121.293 120.400 0.271 0.000 2.752 10 D HA 0.383 5.014 4.640 -0.015 0.000 0.313 10 D C -2.784 173.621 176.300 0.175 0.000 1.225 10 D CA -1.267 52.866 54.000 0.223 0.000 0.976 10 D CB 0.052 41.013 40.800 0.267 0.000 1.443 10 D HN 0.101 nan 8.370 nan 0.000 0.515 11 P HA -0.108 nan 4.420 nan 0.000 0.216 11 P C 1.474 178.873 177.300 0.164 0.000 1.150 11 P CA 2.010 65.171 63.100 0.101 0.000 0.837 11 P CB 0.189 31.913 31.700 0.040 0.000 0.786 12 S N -0.551 115.236 115.700 0.146 0.000 2.368 12 S HA -0.128 4.333 4.470 -0.015 0.000 0.224 12 S C 2.122 176.819 174.600 0.161 0.000 1.029 12 S CA 1.828 60.105 58.200 0.127 0.000 0.988 12 S CB -1.003 62.262 63.200 0.108 0.000 0.838 12 S HN 0.241 nan 8.310 nan 0.000 0.462 13 S N -0.212 115.624 115.700 0.227 0.000 2.402 13 S HA -0.119 4.341 4.470 -0.015 0.000 0.229 13 S C 1.807 176.639 174.600 0.386 0.000 1.021 13 S CA 1.034 59.412 58.200 0.296 0.000 0.974 13 S CB -0.935 62.455 63.200 0.317 0.000 0.800 13 S HN 0.696 nan 8.310 nan 0.000 0.484 14 Y N 2.896 123.337 120.300 0.236 0.000 2.145 14 Y HA 0.097 4.638 4.550 -0.014 0.000 0.286 14 Y C 2.524 178.392 175.900 -0.053 0.000 1.145 14 Y CA 1.223 59.285 58.100 -0.063 0.000 1.148 14 Y CB -1.110 37.313 38.460 -0.062 0.000 0.981 14 Y HN 0.275 nan 8.280 nan 0.000 0.507 15 G N 0.314 109.080 108.800 -0.056 0.000 2.442 15 G HA2 -0.295 3.656 3.960 -0.015 0.000 0.219 15 G HA3 -0.295 3.656 3.960 -0.015 0.000 0.219 15 G C 1.616 176.432 174.900 -0.140 0.000 1.141 15 G CA 1.331 46.339 45.100 -0.153 0.000 0.763 15 G HN 0.467 nan 8.290 nan 0.000 0.554 16 M N -0.515 119.074 119.600 -0.018 0.000 2.117 16 M HA 0.043 4.514 4.480 -0.015 0.000 0.262 16 M C 2.331 178.643 176.300 0.020 0.000 1.065 16 M CA 1.187 56.501 55.300 0.023 0.000 1.114 16 M CB -0.399 32.259 32.600 0.097 0.000 1.361 16 M HN 0.285 nan 8.290 nan 0.000 0.408 17 F N 1.743 121.601 119.950 -0.152 0.000 2.102 17 F HA -0.197 4.321 4.527 -0.016 0.000 0.298 17 F C 1.996 177.628 175.800 -0.279 0.000 1.105 17 F CA 1.376 59.261 58.000 -0.192 0.000 1.239 17 F CB -0.349 38.431 39.000 -0.366 0.000 0.991 17 F HN -0.033 nan 8.300 nan 0.000 0.474 18 I N 1.096 121.182 120.570 -0.806 0.000 2.315 18 I HA -0.251 3.910 4.170 -0.015 0.000 0.248 18 I C 2.450 178.290 176.117 -0.461 0.000 1.117 18 I CA 1.345 62.146 61.300 -0.831 0.000 1.404 18 I CB -1.437 36.111 38.000 -0.752 0.000 1.071 18 I HN 0.279 nan 8.210 nan 0.000 0.419 19 K N 1.224 121.447 120.400 -0.296 0.000 2.009 19 K HA -0.241 4.070 4.320 -0.015 0.000 0.210 19 K C 1.636 178.156 176.600 -0.134 0.000 1.049 19 K CA 2.079 58.266 56.287 -0.166 0.000 0.929 19 K CB -0.080 32.365 32.500 -0.093 0.000 0.714 19 K HN 0.181 nan 8.250 nan 0.000 0.440 20 D N 1.090 121.427 120.400 -0.104 0.000 2.123 20 D HA -0.191 4.440 4.640 -0.015 0.000 0.196 20 D C 1.917 178.172 176.300 -0.074 0.000 0.992 20 D CA 0.920 54.901 54.000 -0.032 0.000 0.833 20 D CB -0.324 40.518 40.800 0.071 0.000 0.954 20 D HN 0.191 nan 8.370 nan 0.000 0.455 21 L N 1.145 122.241 121.223 -0.212 0.000 2.046 21 L HA -0.121 4.210 4.340 -0.015 0.000 0.208 21 L C 2.143 178.918 176.870 -0.159 0.000 1.077 21 L CA 1.653 56.358 54.840 -0.226 0.000 0.747 21 L CB -0.362 41.399 42.059 -0.497 0.000 0.896 21 L HN -0.128 nan 8.230 nan 0.000 0.432 22 R N -0.456 119.936 120.500 -0.179 0.000 2.081 22 R HA -0.114 4.217 4.340 -0.015 0.000 0.235 22 R C 2.021 178.291 176.300 -0.051 0.000 1.131 22 R CA 1.847 57.875 56.100 -0.121 0.000 0.960 22 R CB -0.545 29.677 30.300 -0.129 0.000 0.856 22 R HN 0.559 nan 8.270 nan 0.000 0.436 23 N N 0.043 118.720 118.700 -0.039 0.000 2.494 23 N HA -0.034 4.697 4.740 -0.015 0.000 0.182 23 N C 1.293 176.814 175.510 0.018 0.000 1.076 23 N CA 0.373 53.428 53.050 0.009 0.000 0.908 23 N CB 0.176 38.666 38.487 0.005 0.000 0.967 23 N HN 0.212 nan 8.380 nan 0.000 0.449 24 A N 0.579 123.401 122.820 0.004 0.000 2.167 24 A HA 0.094 4.405 4.320 -0.015 0.000 0.214 24 A C 0.648 178.240 177.584 0.014 0.000 1.151 24 A CA 0.292 52.338 52.037 0.016 0.000 0.735 24 A CB -0.068 18.947 19.000 0.025 0.000 0.802 24 A HN 0.136 nan 8.150 nan 0.000 0.467 25 L N 2.017 123.250 121.223 0.018 0.000 2.276 25 L HA 0.325 4.656 4.340 -0.015 0.000 0.286 25 L C -2.164 174.745 176.870 0.065 0.000 1.061 25 L CA -2.022 52.832 54.840 0.023 0.000 0.807 25 L CB 1.041 43.106 42.059 0.011 0.000 1.177 25 L HN 0.107 nan 8.230 nan 0.000 0.429 26 P HA 0.226 nan 4.420 nan 0.000 0.278 26 P C -1.339 176.009 177.300 0.081 0.000 1.238 26 P CA -0.034 63.071 63.100 0.008 0.000 0.794 26 P CB 0.970 32.646 31.700 -0.041 0.000 0.955 27 H N -1.002 118.047 119.070 -0.034 0.000 3.046 27 H HA 0.321 4.867 4.556 -0.015 0.000 0.361 27 H C -0.395 174.913 175.328 -0.033 0.000 1.235 27 H CA -0.677 55.350 56.048 -0.034 0.000 1.146 27 H CB 0.998 30.742 29.762 -0.029 0.000 1.859 27 H HN 0.376 nan 8.280 nan 0.000 0.548 28 T N -1.235 113.331 114.554 0.019 0.000 2.990 28 T HA 0.193 4.534 4.350 -0.015 0.000 0.250 28 T C 0.429 175.153 174.700 0.039 0.000 1.041 28 T CA 0.065 62.144 62.100 -0.035 0.000 1.010 28 T CB 0.922 69.772 68.868 -0.031 0.000 1.003 28 T HN 0.608 nan 8.240 nan 0.000 0.499 29 E N 0.370 120.645 120.200 0.125 0.000 2.356 29 E HA 0.486 4.827 4.350 -0.015 0.000 0.275 29 E C -1.594 175.063 176.600 0.095 0.000 0.904 29 E CA -0.875 55.573 56.400 0.081 0.000 0.757 29 E CB 1.755 31.466 29.700 0.019 0.000 1.232 29 E HN 0.143 nan 8.360 nan 0.000 0.442 30 K N 1.328 121.747 120.400 0.032 0.000 2.156 30 K HA 0.580 4.891 4.320 -0.015 0.000 0.250 30 K C -1.165 175.400 176.600 -0.058 0.000 0.955 30 K CA -0.943 55.324 56.287 -0.033 0.000 0.855 30 K CB 2.235 34.712 32.500 -0.039 0.000 1.101 30 K HN 0.166 nan 8.250 nan 0.000 0.434 31 V N 3.315 123.196 119.914 -0.055 0.000 2.407 31 V HA 0.157 4.268 4.120 -0.015 0.000 0.291 31 V C -0.956 175.152 176.094 0.024 0.000 1.018 31 V CA -0.728 61.524 62.300 -0.080 0.000 0.842 31 V CB 0.329 32.137 31.823 -0.026 0.000 0.996 31 V HN 0.766 nan 8.190 nan 0.000 0.426 32 Y N 4.114 124.414 120.300 -0.001 0.000 3.305 32 Y HA -0.275 4.266 4.550 -0.015 0.000 0.212 32 Y C 1.341 177.242 175.900 0.001 0.000 1.248 32 Y CA 0.932 59.038 58.100 0.010 0.000 1.359 32 Y CB -1.848 36.630 38.460 0.029 0.000 1.407 32 Y HN 1.033 nan 8.280 nan 0.000 0.572 33 N N -1.193 117.537 118.700 0.049 0.000 2.828 33 N HA -0.232 4.499 4.740 -0.015 0.000 0.248 33 N C -0.669 174.841 175.510 0.001 0.000 1.044 33 N CA 1.469 54.534 53.050 0.025 0.000 0.851 33 N CB -0.925 37.588 38.487 0.043 0.000 1.136 33 N HN 0.651 nan 8.380 nan 0.000 0.572 34 I N 0.680 121.250 120.570 0.001 0.000 2.354 34 I HA 0.370 4.531 4.170 -0.015 0.000 0.292 34 I C -2.060 173.988 176.117 -0.114 0.000 0.989 34 I CA -2.147 59.129 61.300 -0.040 0.000 1.188 34 I CB 1.669 39.672 38.000 0.004 0.000 1.342 34 I HN -0.138 nan 8.210 nan 0.000 0.457 35 P HA -0.033 nan 4.420 nan 0.000 0.262 35 P C -0.736 176.452 177.300 -0.187 0.000 1.182 35 P CA -0.142 62.711 63.100 -0.411 0.000 0.761 35 P CB 0.420 31.678 31.700 -0.735 0.000 0.795 36 L N 5.456 126.614 121.223 -0.108 0.000 2.255 36 L HA 0.263 4.594 4.340 -0.015 0.000 0.289 36 L C -0.426 176.442 176.870 -0.004 0.000 1.046 36 L CA -0.274 54.538 54.840 -0.047 0.000 0.816 36 L CB -0.222 41.817 42.059 -0.034 0.000 1.197 36 L HN 0.209 nan 8.230 nan 0.000 0.427 37 L N 4.679 125.894 121.223 -0.013 0.000 2.482 37 L HA 0.139 4.470 4.340 -0.015 0.000 0.273 37 L C 0.215 177.076 176.870 -0.015 0.000 1.228 37 L CA -0.264 54.580 54.840 0.008 0.000 0.827 37 L CB 0.166 42.235 42.059 0.017 0.000 1.099 37 L HN 0.514 nan 8.230 nan 0.000 0.494 38 L N 2.370 123.583 121.223 -0.017 0.000 2.439 38 L HA 0.090 4.420 4.340 -0.015 0.000 0.269 38 L C -1.277 175.561 176.870 -0.054 0.000 1.179 38 L CA -1.441 53.378 54.840 -0.035 0.000 0.828 38 L CB 0.214 42.247 42.059 -0.043 0.000 1.106 38 L HN 0.452 nan 8.230 nan 0.000 0.467 39 P HA -0.088 nan 4.420 nan 0.000 0.217 39 P C -0.074 177.190 177.300 -0.061 0.000 1.150 39 P CA 0.933 64.000 63.100 -0.056 0.000 0.832 39 P CB 0.231 31.902 31.700 -0.048 0.000 0.787 40 S N -3.257 112.403 115.700 -0.066 0.000 2.611 40 S HA 0.566 5.027 4.470 -0.015 0.000 0.268 40 S C -1.339 173.202 174.600 -0.099 0.000 1.156 40 S CA -0.813 57.338 58.200 -0.081 0.000 0.817 40 S CB 1.713 64.874 63.200 -0.066 0.000 1.122 40 S HN -0.200 nan 8.310 nan 0.000 0.466 41 V N 0.969 120.801 119.914 -0.136 0.000 2.777 41 V HA 0.632 4.743 4.120 -0.015 0.000 0.306 41 V C -0.488 175.488 176.094 -0.197 0.000 1.112 41 V CA -0.586 61.618 62.300 -0.160 0.000 0.917 41 V CB 2.104 33.809 31.823 -0.196 0.000 1.018 41 V HN 0.966 nan 8.190 nan 0.000 0.426 42 S N 2.848 118.450 115.700 -0.162 0.000 2.480 42 S HA 0.788 5.249 4.470 -0.015 0.000 0.286 42 S C 0.584 175.055 174.600 -0.216 0.000 1.180 42 S CA 0.613 58.717 58.200 -0.159 0.000 1.075 42 S CB 1.226 64.373 63.200 -0.087 0.000 0.996 42 S HN 1.742 nan 8.310 nan 0.000 0.487 43 G N 2.803 111.400 108.800 -0.338 0.000 2.512 43 G HA2 -0.106 3.845 3.960 -0.015 0.000 0.240 43 G HA3 -0.106 3.845 3.960 -0.015 0.000 0.240 43 G C 0.883 175.366 174.900 -0.696 0.000 1.246 43 G CA 0.040 44.842 45.100 -0.497 0.000 0.919 43 G HN 1.105 nan 8.290 nan 0.000 0.577 44 A N -0.439 122.203 122.820 -0.296 0.000 1.969 44 A HA 0.331 4.642 4.320 -0.015 0.000 0.218 44 A C 2.827 180.359 177.584 -0.086 0.000 1.169 44 A CA 2.454 54.468 52.037 -0.037 0.000 0.635 44 A CB -0.987 18.106 19.000 0.156 0.000 0.810 44 A HN 2.343 nan 8.150 nan 0.000 0.445 45 G N -0.639 108.075 108.800 -0.144 0.000 2.586 45 G HA2 -0.202 3.748 3.960 -0.015 0.000 0.215 45 G HA3 -0.202 3.748 3.960 -0.015 0.000 0.215 45 G C 1.433 176.180 174.900 -0.256 0.000 1.128 45 G CA 0.752 45.767 45.100 -0.141 0.000 0.774 45 G HN 0.584 nan 8.290 nan 0.000 0.543 46 R N -0.785 119.416 120.500 -0.498 0.000 2.313 46 R HA 0.120 4.451 4.340 -0.015 0.000 0.199 46 R C -0.655 175.044 176.300 -1.003 0.000 0.958 46 R CA -0.017 55.638 56.100 -0.743 0.000 1.047 46 R CB -0.072 29.677 30.300 -0.920 0.000 0.955 46 R HN 0.325 nan 8.270 nan 0.000 0.481 47 Y N 0.044 120.305 120.300 -0.065 0.000 2.373 47 Y HA 0.293 4.834 4.550 -0.014 0.000 0.336 47 Y C -0.582 175.308 175.900 -0.017 0.000 0.979 47 Y CA -1.505 56.576 58.100 -0.031 0.000 1.080 47 Y CB 1.576 40.009 38.460 -0.045 0.000 1.190 47 Y HN -0.129 nan 8.280 nan 0.000 0.446 48 L N 4.546 125.851 121.223 0.136 0.000 2.307 48 L HA 0.645 4.976 4.340 -0.015 0.000 0.282 48 L C -1.326 175.609 176.870 0.108 0.000 1.051 48 L CA -0.437 54.461 54.840 0.097 0.000 0.804 48 L CB 0.719 42.820 42.059 0.069 0.000 1.197 48 L HN 0.590 nan 8.230 nan 0.000 0.431 49 L N 6.034 127.301 121.223 0.073 0.000 2.282 49 L HA 0.501 4.832 4.340 -0.015 0.000 0.288 49 L C -0.363 176.441 176.870 -0.110 0.000 1.033 49 L CA -0.345 54.498 54.840 0.005 0.000 0.807 49 L CB 1.390 43.446 42.059 -0.006 0.000 1.209 49 L HN 0.634 nan 8.230 nan 0.000 0.423 50 M N 3.333 122.873 119.600 -0.100 0.000 2.114 50 M HA 0.372 4.843 4.480 -0.015 0.000 0.332 50 M C -0.958 175.229 176.300 -0.189 0.000 1.014 50 M CA -0.573 54.709 55.300 -0.030 0.000 0.956 50 M CB 1.375 34.068 32.600 0.156 0.000 1.551 50 M HN 0.437 nan 8.290 nan 0.000 0.427 51 H N 5.047 124.192 119.070 0.124 0.000 2.652 51 H HA 0.485 5.032 4.556 -0.016 0.000 0.298 51 H C -0.809 174.462 175.328 -0.094 0.000 1.076 51 H CA -0.137 55.900 56.048 -0.018 0.000 1.360 51 H CB 0.886 30.704 29.762 0.093 0.000 1.421 51 H HN 0.576 nan 8.280 nan 0.000 0.464 52 L N 4.309 125.405 121.223 -0.212 0.000 2.329 52 L HA 0.389 4.720 4.340 -0.015 0.000 0.279 52 L C -0.667 175.955 176.870 -0.413 0.000 1.014 52 L CA -0.708 54.032 54.840 -0.168 0.000 0.814 52 L CB 1.138 43.141 42.059 -0.093 0.000 1.257 52 L HN 0.342 nan 8.230 nan 0.000 0.424 53 F N 1.617 121.510 119.950 -0.095 0.000 2.482 53 F HA 0.356 4.875 4.527 -0.014 0.000 0.331 53 F C 0.512 176.243 175.800 -0.114 0.000 1.115 53 F CA -1.074 56.868 58.000 -0.098 0.000 0.955 53 F CB 1.343 40.275 39.000 -0.115 0.000 1.136 53 F HN 0.515 nan 8.300 nan 0.000 0.452 54 N N 1.676 120.415 118.700 0.066 0.000 2.327 54 N HA -0.058 4.673 4.740 -0.015 0.000 0.257 54 N C 0.851 176.420 175.510 0.098 0.000 1.281 54 N CA -0.318 52.769 53.050 0.062 0.000 0.942 54 N CB -0.063 38.452 38.487 0.046 0.000 1.199 54 N HN 0.684 nan 8.380 nan 0.000 0.532 55 Y N -0.613 119.677 120.300 -0.017 0.000 2.274 55 Y HA -0.124 4.417 4.550 -0.015 0.000 0.290 55 Y C 0.815 176.710 175.900 -0.008 0.000 1.145 55 Y CA 1.766 59.853 58.100 -0.021 0.000 1.203 55 Y CB -0.151 38.300 38.460 -0.015 0.000 0.984 55 Y HN 0.500 nan 8.280 nan 0.000 0.533 56 D N -0.527 119.889 120.400 0.028 0.000 2.363 56 D HA 0.086 4.717 4.640 -0.015 0.000 0.226 56 D C 1.867 178.141 176.300 -0.043 0.000 1.020 56 D CA 1.187 55.160 54.000 -0.045 0.000 0.892 56 D CB -0.241 40.585 40.800 0.045 0.000 0.900 56 D HN 0.542 nan 8.370 nan 0.000 0.531 57 G N 0.594 109.395 108.800 0.001 0.000 2.176 57 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.253 57 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.253 57 G C 0.328 175.331 174.900 0.171 0.000 0.979 57 G CA -0.323 44.826 45.100 0.081 0.000 0.641 57 G HN 0.214 nan 8.290 nan 0.000 0.530 58 N N 0.404 119.156 118.700 0.088 0.000 2.444 58 N HA 0.558 5.289 4.740 -0.015 0.000 0.255 58 N C 0.010 175.490 175.510 -0.051 0.000 1.255 58 N CA 0.944 54.013 53.050 0.032 0.000 0.933 58 N CB 1.368 39.853 38.487 -0.004 0.000 1.143 58 N HN 0.295 nan 8.380 nan 0.000 0.453 59 T N 0.043 114.501 114.554 -0.161 0.000 2.909 59 T HA 0.678 5.019 4.350 -0.015 0.000 0.299 59 T C -0.753 173.774 174.700 -0.289 0.000 1.073 59 T CA -0.810 61.044 62.100 -0.410 0.000 0.999 59 T CB 0.481 68.869 68.868 -0.800 0.000 1.098 59 T HN 0.432 nan 8.240 nan 0.000 0.477 60 I N 0.634 121.023 120.570 -0.301 0.000 2.740 60 I HA 0.786 4.947 4.170 -0.015 0.000 0.303 60 I C -0.732 175.279 176.117 -0.177 0.000 1.044 60 I CA -0.798 60.381 61.300 -0.202 0.000 1.064 60 I CB 2.587 40.487 38.000 -0.167 0.000 1.249 60 I HN 0.426 nan 8.210 nan 0.000 0.433 61 T N 4.152 118.621 114.554 -0.143 0.000 2.779 61 T HA 0.520 4.861 4.350 -0.015 0.000 0.280 61 T C -0.312 174.397 174.700 0.014 0.000 0.987 61 T CA -0.412 61.646 62.100 -0.070 0.000 0.966 61 T CB 1.633 70.531 68.868 0.051 0.000 0.933 61 T HN 0.415 nan 8.240 nan 0.000 0.442 62 V N 2.831 122.805 119.914 0.100 0.000 2.398 62 V HA 0.685 4.796 4.120 -0.015 0.000 0.286 62 V C 0.406 176.680 176.094 0.300 0.000 1.026 62 V CA -1.068 61.362 62.300 0.216 0.000 0.868 62 V CB 1.299 33.200 31.823 0.130 0.000 0.982 62 V HN 1.062 nan 8.190 nan 0.000 0.443 63 A N 5.058 128.109 122.820 0.384 0.000 2.320 63 A HA 0.721 5.032 4.320 -0.015 0.000 0.287 63 A C -0.485 177.246 177.584 0.246 0.000 1.181 63 A CA -0.326 51.842 52.037 0.220 0.000 0.831 63 A CB 0.649 19.655 19.000 0.011 0.000 1.102 63 A HN 0.701 nan 8.150 nan 0.000 0.513 64 V N 3.575 123.636 119.914 0.245 0.000 2.444 64 V HA 0.203 4.314 4.120 -0.015 0.000 0.294 64 V C -0.308 175.938 176.094 0.254 0.000 1.022 64 V CA -0.833 61.609 62.300 0.238 0.000 0.850 64 V CB 1.745 33.663 31.823 0.158 0.000 0.992 64 V HN 0.964 nan 8.190 nan 0.000 0.426 65 D N 3.672 124.237 120.400 0.274 0.000 2.382 65 D HA 0.036 4.667 4.640 -0.015 0.000 0.259 65 D C 1.247 177.550 176.300 0.004 0.000 1.224 65 D CA 0.055 54.141 54.000 0.143 0.000 0.894 65 D CB 1.926 42.836 40.800 0.183 0.000 1.127 65 D HN 0.448 nan 8.370 nan 0.000 0.487 66 V N 2.300 122.171 119.914 -0.071 0.000 2.594 66 V HA -0.195 3.916 4.120 -0.015 0.000 0.253 66 V C 2.185 178.243 176.094 -0.060 0.000 1.069 66 V CA 2.057 64.321 62.300 -0.060 0.000 1.082 66 V CB -1.559 30.216 31.823 -0.079 0.000 0.680 66 V HN 0.692 nan 8.190 nan 0.000 0.469 67 T N 0.266 114.766 114.554 -0.091 0.000 2.867 67 T HA -0.144 4.197 4.350 -0.015 0.000 0.268 67 T C 1.500 176.157 174.700 -0.072 0.000 1.057 67 T CA 1.907 63.957 62.100 -0.083 0.000 1.136 67 T CB -0.588 68.219 68.868 -0.101 0.000 0.874 67 T HN 0.731 nan 8.240 nan 0.000 0.466 68 N N -0.297 118.324 118.700 -0.132 0.000 2.211 68 N HA 0.151 4.882 4.740 -0.015 0.000 0.216 68 N C 0.630 176.026 175.510 -0.190 0.000 1.240 68 N CA 0.557 53.468 53.050 -0.232 0.000 0.895 68 N CB 0.529 38.589 38.487 -0.711 0.000 1.102 68 N HN 0.381 nan 8.380 nan 0.000 0.498 69 V N -0.306 119.541 119.914 -0.111 0.000 3.983 69 V HA -0.252 3.859 4.120 -0.015 0.000 0.229 69 V C -0.640 175.519 176.094 0.108 0.000 0.420 69 V CA 0.681 62.952 62.300 -0.049 0.000 0.955 69 V CB -2.989 28.722 31.823 -0.186 0.000 1.033 69 V HN 0.451 nan 8.190 nan 0.000 1.286 70 Y N -0.057 120.292 120.300 0.081 0.000 2.359 70 Y HA 0.508 5.050 4.550 -0.013 0.000 0.334 70 Y C 0.967 176.966 175.900 0.165 0.000 1.058 70 Y CA -0.947 57.211 58.100 0.097 0.000 1.244 70 Y CB 0.836 39.362 38.460 0.110 0.000 1.187 70 Y HN 0.231 nan 8.280 nan 0.000 0.510 71 I N 4.408 125.194 120.570 0.359 0.000 2.496 71 I HA -0.094 4.067 4.170 -0.015 0.000 0.285 71 I C 0.727 177.151 176.117 0.512 0.000 1.080 71 I CA 0.137 61.663 61.300 0.378 0.000 1.404 71 I CB 1.028 39.244 38.000 0.360 0.000 1.403 71 I HN 0.782 nan 8.210 nan 0.000 0.539 72 M N 4.082 123.939 119.600 0.430 0.000 2.615 72 M HA 0.306 4.777 4.480 -0.015 0.000 0.262 72 M C 0.747 177.237 176.300 0.316 0.000 1.198 72 M CA 0.342 55.920 55.300 0.463 0.000 1.165 72 M CB 0.011 32.825 32.600 0.357 0.000 1.310 72 M HN 0.761 nan 8.290 nan 0.000 0.494 73 G N -0.257 108.616 108.800 0.123 0.000 2.320 73 G HA2 0.451 4.402 3.960 -0.015 0.000 0.296 73 G HA3 0.451 4.402 3.960 -0.015 0.000 0.296 73 G C -2.267 172.630 174.900 -0.006 0.000 1.306 73 G CA -0.656 44.285 45.100 -0.265 0.000 0.836 73 G HN 0.269 nan 8.290 nan 0.000 0.517 74 Y N -2.071 118.039 120.300 -0.317 0.000 2.624 74 Y HA 0.818 5.358 4.550 -0.017 0.000 0.334 74 Y C -1.580 173.921 175.900 -0.665 0.000 1.155 74 Y CA -1.638 56.270 58.100 -0.319 0.000 1.046 74 Y CB 1.627 39.945 38.460 -0.237 0.000 1.316 74 Y HN 0.881 nan 8.280 nan 0.000 0.457 75 L N 2.577 123.261 121.223 -0.898 0.000 2.341 75 L HA 0.984 5.315 4.340 -0.015 0.000 0.278 75 L C -1.028 175.677 176.870 -0.274 0.000 1.005 75 L CA -0.787 53.569 54.840 -0.807 0.000 0.818 75 L CB 1.619 42.917 42.059 -1.267 0.000 1.259 75 L HN 1.002 nan 8.230 nan 0.000 0.418 76 A N 5.113 127.880 122.820 -0.087 0.000 2.410 76 A HA 0.688 4.999 4.320 -0.015 0.000 0.289 76 A C -0.130 177.430 177.584 -0.039 0.000 1.200 76 A CA -0.153 51.870 52.037 -0.023 0.000 0.751 76 A CB 0.568 19.613 19.000 0.075 0.000 1.161 76 A HN 1.215 nan 8.150 nan 0.000 0.459 77 L N 2.190 123.368 121.223 -0.074 0.000 5.712 77 L HA -0.306 4.025 4.340 -0.015 0.000 0.053 77 L C 1.542 178.377 176.870 -0.058 0.000 2.787 77 L CA 3.451 58.260 54.840 -0.051 0.000 1.527 77 L CB -1.227 40.815 42.059 -0.029 0.000 2.908 77 L HN 1.348 nan 8.230 nan 0.000 0.994 78 T N -2.550 111.976 114.554 -0.045 0.000 3.145 78 T HA 0.443 4.784 4.350 -0.015 0.000 0.255 78 T C 0.404 175.044 174.700 -0.100 0.000 1.039 78 T CA 0.554 62.621 62.100 -0.056 0.000 0.928 78 T CB -0.601 68.247 68.868 -0.032 0.000 1.029 78 T HN 0.655 nan 8.240 nan 0.000 0.554 79 T N 2.744 117.215 114.554 -0.138 0.000 2.824 79 T HA 0.611 4.951 4.350 -0.015 0.000 0.282 79 T C -0.208 174.232 174.700 -0.433 0.000 0.993 79 T CA -0.715 61.212 62.100 -0.289 0.000 0.967 79 T CB 1.753 70.423 68.868 -0.329 0.000 0.960 79 T HN 0.449 nan 8.240 nan 0.000 0.441 80 S N 2.322 117.719 115.700 -0.505 0.000 2.565 80 S HA 0.769 5.230 4.470 -0.015 0.000 0.290 80 S C -1.351 172.722 174.600 -0.878 0.000 1.150 80 S CA -0.753 57.118 58.200 -0.547 0.000 1.058 80 S CB 0.691 63.820 63.200 -0.118 0.000 1.032 80 S HN 0.596 nan 8.310 nan 0.000 0.510 81 Y N 0.255 119.996 120.300 -0.933 0.000 2.442 81 Y HA 0.695 5.240 4.550 -0.008 0.000 0.344 81 Y C -0.884 174.362 175.900 -1.089 0.000 0.976 81 Y CA -1.057 56.505 58.100 -0.896 0.000 1.040 81 Y CB 1.672 39.361 38.460 -1.285 0.000 1.228 81 Y HN 0.704 nan 8.280 nan 0.000 0.451 82 F N 1.734 121.541 119.950 -0.237 0.000 2.578 82 F HA 0.520 5.039 4.527 -0.013 0.000 0.311 82 F C -0.643 175.063 175.800 -0.156 0.000 1.094 82 F CA -1.226 56.663 58.000 -0.185 0.000 0.923 82 F CB 1.146 40.098 39.000 -0.080 0.000 1.230 82 F HN 0.237 nan 8.300 nan 0.000 0.450 83 F N 1.079 121.177 119.950 0.247 0.000 2.539 83 F HA -0.007 4.508 4.527 -0.020 0.000 0.340 83 F C 1.211 177.088 175.800 0.128 0.000 1.185 83 F CA -0.050 58.051 58.000 0.169 0.000 1.333 83 F CB 0.286 39.399 39.000 0.189 0.000 1.152 83 F HN 0.437 nan 8.300 nan 0.000 0.602 84 N N 2.151 121.043 118.700 0.321 0.000 2.968 84 N HA 0.120 4.851 4.740 -0.015 0.000 0.271 84 N C -1.202 174.406 175.510 0.164 0.000 1.174 84 N CA -0.061 53.094 53.050 0.175 0.000 1.096 84 N CB -0.281 38.275 38.487 0.116 0.000 1.403 84 N HN 0.738 nan 8.380 nan 0.000 0.522 85 E N 0.872 121.172 120.200 0.168 0.000 2.390 85 E HA 0.288 4.629 4.350 -0.015 0.000 0.280 85 E C -2.670 173.998 176.600 0.113 0.000 0.992 85 E CA -1.647 54.830 56.400 0.127 0.000 0.790 85 E CB 1.274 31.049 29.700 0.125 0.000 1.248 85 E HN -0.039 nan 8.360 nan 0.000 0.447 86 P HA -0.171 nan 4.420 nan 0.000 0.216 86 P C 1.230 178.588 177.300 0.096 0.000 1.150 86 P CA 2.282 65.426 63.100 0.074 0.000 0.837 86 P CB 0.030 31.769 31.700 0.064 0.000 0.786 87 A N -0.041 122.859 122.820 0.133 0.000 1.933 87 A HA -0.123 4.188 4.320 -0.015 0.000 0.218 87 A C 2.298 179.999 177.584 0.193 0.000 1.175 87 A CA 2.099 54.242 52.037 0.177 0.000 0.628 87 A CB -1.493 17.636 19.000 0.215 0.000 0.814 87 A HN 0.215 nan 8.150 nan 0.000 0.444 88 A N -0.254 122.689 122.820 0.204 0.000 1.929 88 A HA -0.096 4.215 4.320 -0.015 0.000 0.216 88 A C 1.809 179.387 177.584 -0.009 0.000 1.176 88 A CA 1.885 54.056 52.037 0.222 0.000 0.628 88 A CB -0.609 18.628 19.000 0.395 0.000 0.816 88 A HN 0.545 nan 8.150 nan 0.000 0.444 89 D N -0.474 119.908 120.400 -0.030 0.000 2.117 89 D HA -0.171 4.460 4.640 -0.015 0.000 0.197 89 D C 1.776 177.976 176.300 -0.168 0.000 0.987 89 D CA 1.388 55.297 54.000 -0.151 0.000 0.829 89 D CB -0.171 40.585 40.800 -0.074 0.000 0.961 89 D HN 0.235 nan 8.370 nan 0.000 0.460 90 L N 0.570 121.775 121.223 -0.030 0.000 2.012 90 L HA -0.068 4.263 4.340 -0.015 0.000 0.210 90 L C 2.201 179.109 176.870 0.063 0.000 1.073 90 L CA 2.268 57.145 54.840 0.060 0.000 0.748 90 L CB -1.101 41.058 42.059 0.167 0.000 0.891 90 L HN 0.105 nan 8.230 nan 0.000 0.431 91 A N -0.836 121.953 122.820 -0.052 0.000 1.940 91 A HA -0.256 4.055 4.320 -0.015 0.000 0.219 91 A C 2.458 179.776 177.584 -0.444 0.000 1.176 91 A CA 2.117 53.907 52.037 -0.412 0.000 0.631 91 A CB -1.259 17.427 19.000 -0.524 0.000 0.814 91 A HN 0.700 nan 8.150 nan 0.000 0.446 92 S N -0.436 114.830 115.700 -0.723 0.000 2.500 92 S HA -0.194 4.267 4.470 -0.015 0.000 0.239 92 S C 1.614 175.923 174.600 -0.485 0.000 0.989 92 S CA 1.303 58.895 58.200 -1.013 0.000 0.951 92 S CB -0.518 61.736 63.200 -1.577 0.000 0.759 92 S HN 0.717 nan 8.310 nan 0.000 0.523 93 Q N -0.951 118.622 119.800 -0.379 0.000 2.378 93 Q HA 0.071 4.402 4.340 -0.015 0.000 0.205 93 Q C 0.827 176.472 176.000 -0.592 0.000 0.954 93 Q CA 1.001 56.524 55.803 -0.466 0.000 0.901 93 Q CB -0.115 28.304 28.738 -0.531 0.000 0.981 93 Q HN 0.823 nan 8.270 nan 0.000 0.483 94 Y N -0.918 119.285 120.300 -0.163 0.000 2.581 94 Y HA 0.127 4.667 4.550 -0.016 0.000 0.271 94 Y C 0.800 176.613 175.900 -0.146 0.000 1.100 94 Y CA -0.524 57.520 58.100 -0.094 0.000 1.281 94 Y CB 0.913 39.402 38.460 0.049 0.000 1.237 94 Y HN -0.133 nan 8.280 nan 0.000 0.514 95 V N -4.093 115.726 119.914 -0.159 0.000 2.715 95 V HA 0.452 4.563 4.120 -0.015 0.000 0.310 95 V C -0.241 175.726 176.094 -0.212 0.000 1.054 95 V CA -1.613 60.465 62.300 -0.370 0.000 0.928 95 V CB 1.387 32.665 31.823 -0.908 0.000 1.007 95 V HN 0.311 nan 8.190 nan 0.000 0.437 96 F N 0.232 120.245 119.950 0.106 0.000 3.057 96 F HA -0.167 4.352 4.527 -0.013 0.000 0.287 96 F C 1.517 177.351 175.800 0.056 0.000 0.834 96 F CA 0.865 58.912 58.000 0.079 0.000 1.147 96 F CB -1.957 37.090 39.000 0.077 0.000 1.245 96 F HN 0.717 nan 8.300 nan 0.000 0.509 97 R N 0.282 120.874 120.500 0.154 0.000 2.193 97 R HA -0.088 4.243 4.340 -0.015 0.000 0.229 97 R C 1.885 178.221 176.300 0.060 0.000 1.110 97 R CA 1.348 57.487 56.100 0.065 0.000 0.988 97 R CB -0.589 29.712 30.300 0.003 0.000 0.871 97 R HN 0.559 nan 8.270 nan 0.000 0.458 98 S N 0.260 116.011 115.700 0.086 0.000 2.607 98 S HA 0.177 4.638 4.470 -0.015 0.000 0.224 98 S C 0.997 175.622 174.600 0.041 0.000 0.969 98 S CA 0.048 58.282 58.200 0.057 0.000 0.927 98 S CB -0.003 63.236 63.200 0.065 0.000 0.772 98 S HN 0.273 nan 8.310 nan 0.000 0.533 99 A N 2.083 124.932 122.820 0.049 0.000 2.531 99 A HA 0.272 4.583 4.320 -0.015 0.000 0.236 99 A C 1.327 178.895 177.584 -0.027 0.000 1.062 99 A CA -0.320 51.713 52.037 -0.007 0.000 0.760 99 A CB 0.120 19.101 19.000 -0.032 0.000 0.995 99 A HN 0.502 nan 8.150 nan 0.000 0.501 100 R N 0.444 120.918 120.500 -0.045 0.000 2.148 100 R HA -0.049 4.282 4.340 -0.015 0.000 0.223 100 R C 0.525 176.784 176.300 -0.068 0.000 1.088 100 R CA 1.587 57.659 56.100 -0.046 0.000 0.985 100 R CB -0.108 30.168 30.300 -0.040 0.000 0.880 100 R HN 0.871 nan 8.270 nan 0.000 0.451 101 R N 0.011 120.449 120.500 -0.104 0.000 2.707 101 R HA 0.394 4.725 4.340 -0.015 0.000 0.272 101 R C -1.468 174.718 176.300 -0.190 0.000 1.011 101 R CA -1.014 55.005 56.100 -0.135 0.000 0.893 101 R CB 1.500 31.710 30.300 -0.150 0.000 1.233 101 R HN -0.230 nan 8.270 nan 0.000 0.464 102 K N 2.910 123.205 120.400 -0.176 0.000 2.376 102 K HA 0.443 4.754 4.320 -0.015 0.000 0.257 102 K C -1.241 175.213 176.600 -0.242 0.000 0.939 102 K CA -0.657 55.522 56.287 -0.180 0.000 0.809 102 K CB 1.437 33.915 32.500 -0.036 0.000 1.121 102 K HN 0.642 nan 8.250 nan 0.000 0.425 103 I N 3.420 123.746 120.570 -0.407 0.000 2.354 103 I HA 0.172 4.333 4.170 -0.015 0.000 0.292 103 I C -0.217 175.773 176.117 -0.212 0.000 0.989 103 I CA -0.788 60.279 61.300 -0.389 0.000 1.188 103 I CB 2.156 39.751 38.000 -0.676 0.000 1.342 103 I HN 0.583 nan 8.210 nan 0.000 0.457 104 T N 7.305 121.790 114.554 -0.117 0.000 2.729 104 T HA 0.396 4.737 4.350 -0.015 0.000 0.296 104 T C 0.349 175.012 174.700 -0.061 0.000 0.928 104 T CA -0.490 61.590 62.100 -0.032 0.000 1.045 104 T CB 0.220 69.084 68.868 -0.007 0.000 0.902 104 T HN 0.268 nan 8.240 nan 0.000 0.500 105 L N 5.636 126.816 121.223 -0.072 0.000 2.503 105 L HA 0.146 4.476 4.340 -0.015 0.000 0.287 105 L C -0.994 175.716 176.870 -0.267 0.000 1.252 105 L CA -1.279 53.437 54.840 -0.205 0.000 0.835 105 L CB 0.120 41.946 42.059 -0.388 0.000 1.099 105 L HN 0.450 nan 8.230 nan 0.000 0.516 106 P HA 0.078 nan 4.420 nan 0.000 0.249 106 P C -1.369 175.929 177.300 -0.004 0.000 1.544 106 P CA 0.294 63.307 63.100 -0.145 0.000 0.932 106 P CB -0.137 31.579 31.700 0.027 0.000 1.524 107 Y N -3.097 117.332 120.300 0.214 0.000 2.624 107 Y HA 0.544 5.082 4.550 -0.020 0.000 0.334 107 Y C 0.255 176.301 175.900 0.243 0.000 1.155 107 Y CA -1.748 56.464 58.100 0.186 0.000 1.046 107 Y CB 0.050 38.612 38.460 0.170 0.000 1.316 107 Y HN -0.170 nan 8.280 nan 0.000 0.457 108 S N -0.354 115.527 115.700 0.301 0.000 2.634 108 S HA 0.488 4.949 4.470 -0.015 0.000 0.261 108 S C 1.022 175.469 174.600 -0.255 0.000 1.271 108 S CA -0.137 58.135 58.200 0.120 0.000 0.985 108 S CB 0.972 64.182 63.200 0.016 0.000 0.968 108 S HN 1.381 nan 8.310 nan 0.000 0.568 109 G N 0.101 108.358 108.800 -0.904 0.000 2.985 109 G HA2 0.089 4.040 3.960 -0.015 0.000 0.209 109 G HA3 0.089 4.040 3.960 -0.015 0.000 0.209 109 G C 0.321 174.735 174.900 -0.810 0.000 1.165 109 G CA -0.215 43.796 45.100 -1.814 0.000 0.776 109 G HN 0.934 nan 8.290 nan 0.000 0.541 110 N N -1.468 116.943 118.700 -0.482 0.000 2.503 110 N HA 0.138 4.869 4.740 -0.015 0.000 0.267 110 N C 0.726 176.116 175.510 -0.199 0.000 1.214 110 N CA -0.635 52.196 53.050 -0.365 0.000 0.959 110 N CB 0.718 39.066 38.487 -0.231 0.000 1.142 110 N HN -0.007 nan 8.380 nan 0.000 0.455 111 Y N -0.395 119.817 120.300 -0.147 0.000 2.151 111 Y HA -0.219 4.320 4.550 -0.019 0.000 0.284 111 Y C 2.332 178.180 175.900 -0.087 0.000 1.166 111 Y CA 1.726 59.764 58.100 -0.103 0.000 1.163 111 Y CB -0.525 37.894 38.460 -0.068 0.000 0.974 111 Y HN 0.818 nan 8.280 nan 0.000 0.511 112 E N 0.152 120.413 120.200 0.102 0.000 2.049 112 E HA -0.263 4.078 4.350 -0.015 0.000 0.198 112 E C 2.244 178.849 176.600 0.009 0.000 1.007 112 E CA 1.423 57.847 56.400 0.040 0.000 0.809 112 E CB 0.063 29.780 29.700 0.029 0.000 0.749 112 E HN 0.247 nan 8.360 nan 0.000 0.450 113 R N 0.298 120.792 120.500 -0.009 0.000 2.075 113 R HA -0.054 4.276 4.340 -0.015 0.000 0.232 113 R C 2.632 178.885 176.300 -0.077 0.000 1.126 113 R CA 0.700 56.793 56.100 -0.010 0.000 0.963 113 R CB -0.935 29.378 30.300 0.022 0.000 0.858 113 R HN 0.343 nan 8.270 nan 0.000 0.435 114 L N 0.990 122.140 121.223 -0.122 0.000 2.012 114 L HA -0.230 4.101 4.340 -0.015 0.000 0.210 114 L C 2.629 179.409 176.870 -0.149 0.000 1.073 114 L CA 1.532 56.240 54.840 -0.219 0.000 0.748 114 L CB -0.443 41.551 42.059 -0.108 0.000 0.891 114 L HN 0.238 nan 8.230 nan 0.000 0.431 115 Q N -0.270 119.498 119.800 -0.053 0.000 2.124 115 Q HA -0.206 4.125 4.340 -0.015 0.000 0.202 115 Q C 2.297 178.268 176.000 -0.048 0.000 0.977 115 Q CA 1.443 57.221 55.803 -0.043 0.000 0.850 115 Q CB -0.114 28.610 28.738 -0.022 0.000 0.901 115 Q HN 0.543 nan 8.270 nan 0.000 0.429 116 I N 0.430 120.976 120.570 -0.041 0.000 2.179 116 I HA -0.288 3.873 4.170 -0.015 0.000 0.242 116 I C 2.402 178.500 176.117 -0.032 0.000 1.088 116 I CA 1.030 62.316 61.300 -0.022 0.000 1.357 116 I CB -0.372 37.628 38.000 0.000 0.000 1.051 116 I HN 0.172 nan 8.210 nan 0.000 0.409 117 A N 0.541 123.313 122.820 -0.080 0.000 1.933 117 A HA -0.135 4.176 4.320 -0.015 0.000 0.218 117 A C 2.449 179.981 177.584 -0.086 0.000 1.175 117 A CA 1.819 53.800 52.037 -0.093 0.000 0.628 117 A CB -0.753 18.054 19.000 -0.322 0.000 0.814 117 A HN 0.445 nan 8.150 nan 0.000 0.444 118 A N -2.052 120.701 122.820 -0.113 0.000 2.067 118 A HA 0.365 4.675 4.320 -0.015 0.000 0.217 118 A C 2.031 179.591 177.584 -0.039 0.000 1.156 118 A CA 1.436 53.430 52.037 -0.071 0.000 0.683 118 A CB -0.882 18.074 19.000 -0.072 0.000 0.808 118 A HN 1.915 nan 8.150 nan 0.000 0.455 119 G N -0.783 107.997 108.800 -0.033 0.000 2.159 119 G HA2 -0.273 3.677 3.960 -0.015 0.000 0.256 119 G HA3 -0.273 3.677 3.960 -0.015 0.000 0.256 119 G C 0.059 174.946 174.900 -0.022 0.000 0.977 119 G CA 0.746 45.834 45.100 -0.021 0.000 0.652 119 G HN 1.136 nan 8.290 nan 0.000 0.531 120 K N -0.724 119.659 120.400 -0.029 0.000 2.551 120 K HA 0.701 5.012 4.320 -0.015 0.000 0.269 120 K C -3.311 173.267 176.600 -0.036 0.000 0.949 120 K CA -2.192 54.077 56.287 -0.029 0.000 0.849 120 K CB 2.833 35.316 32.500 -0.028 0.000 1.411 120 K HN 0.021 nan 8.250 nan 0.000 0.432 121 P HA 0.079 nan 4.420 nan 0.000 0.276 121 P C -0.228 177.032 177.300 -0.065 0.000 1.261 121 P CA -0.574 62.495 63.100 -0.053 0.000 0.800 121 P CB 0.771 32.440 31.700 -0.051 0.000 1.066 122 R N 0.405 120.846 120.500 -0.099 0.000 2.299 122 R HA -0.009 4.322 4.340 -0.015 0.000 0.197 122 R C 0.905 177.151 176.300 -0.089 0.000 0.971 122 R CA 0.777 56.816 56.100 -0.102 0.000 1.030 122 R CB -0.592 29.621 30.300 -0.144 0.000 0.932 122 R HN 0.214 nan 8.270 nan 0.000 0.477 123 E N 1.565 121.714 120.200 -0.084 0.000 2.233 123 E HA -0.136 4.205 4.350 -0.015 0.000 0.199 123 E C 1.099 177.671 176.600 -0.046 0.000 1.004 123 E CA 1.415 57.778 56.400 -0.062 0.000 0.819 123 E CB 0.093 29.761 29.700 -0.054 0.000 0.738 123 E HN 0.367 nan 8.360 nan 0.000 0.478 124 K N -0.446 119.927 120.400 -0.044 0.000 2.358 124 K HA 0.227 4.538 4.320 -0.015 0.000 0.200 124 K C -0.046 176.535 176.600 -0.032 0.000 1.030 124 K CA -0.011 56.255 56.287 -0.034 0.000 1.097 124 K CB 0.889 33.371 32.500 -0.031 0.000 0.862 124 K HN 0.130 nan 8.250 nan 0.000 0.534 125 I N 3.435 123.983 120.570 -0.036 0.000 2.312 125 I HA 0.187 4.348 4.170 -0.015 0.000 0.290 125 I C -2.448 173.651 176.117 -0.030 0.000 1.008 125 I CA -2.485 58.796 61.300 -0.030 0.000 1.226 125 I CB 1.272 39.255 38.000 -0.029 0.000 1.371 125 I HN -0.248 nan 8.210 nan 0.000 0.468 126 P HA 0.223 nan 4.420 nan 0.000 0.269 126 P C -0.689 176.594 177.300 -0.028 0.000 1.209 126 P CA -0.020 63.063 63.100 -0.029 0.000 0.776 126 P CB 0.580 32.263 31.700 -0.027 0.000 0.876 127 I N -1.677 118.872 120.570 -0.035 0.000 3.145 127 I HA 0.971 5.132 4.170 -0.015 0.000 0.313 127 I C 0.093 176.173 176.117 -0.060 0.000 1.122 127 I CA -0.922 60.356 61.300 -0.037 0.000 0.987 127 I CB 2.207 40.190 38.000 -0.028 0.000 1.236 127 I HN 0.599 nan 8.210 nan 0.000 0.453 128 G N 1.752 110.507 108.800 -0.076 0.000 2.350 128 G HA2 0.091 4.042 3.960 -0.015 0.000 0.282 128 G HA3 0.091 4.042 3.960 -0.015 0.000 0.282 128 G C -0.437 174.391 174.900 -0.119 0.000 1.314 128 G CA -0.520 44.505 45.100 -0.125 0.000 0.915 128 G HN 0.666 nan 8.290 nan 0.000 0.499 129 L N 0.420 121.562 121.223 -0.136 0.000 2.249 129 L HA 0.133 4.464 4.340 -0.015 0.000 0.207 129 L C -0.548 176.316 176.870 -0.009 0.000 1.090 129 L CA 0.658 55.460 54.840 -0.063 0.000 0.802 129 L CB -0.537 41.476 42.059 -0.076 0.000 0.947 129 L HN 0.323 nan 8.230 nan 0.000 0.453 130 P HA -0.101 nan 4.420 nan 0.000 0.217 130 P C 1.517 178.808 177.300 -0.015 0.000 1.151 130 P CA 1.429 64.519 63.100 -0.017 0.000 0.828 130 P CB 0.094 31.782 31.700 -0.021 0.000 0.788 131 A N -0.539 122.269 122.820 -0.021 0.000 1.930 131 A HA -0.164 4.147 4.320 -0.015 0.000 0.217 131 A C 2.094 179.676 177.584 -0.003 0.000 1.175 131 A CA 1.301 53.328 52.037 -0.016 0.000 0.627 131 A CB -1.626 17.362 19.000 -0.021 0.000 0.815 131 A HN 0.144 nan 8.150 nan 0.000 0.443 132 L N 0.315 121.545 121.223 0.013 0.000 2.046 132 L HA -0.147 4.184 4.340 -0.015 0.000 0.208 132 L C 1.954 178.844 176.870 0.033 0.000 1.077 132 L CA 2.710 57.576 54.840 0.044 0.000 0.747 132 L CB -0.684 41.439 42.059 0.108 0.000 0.896 132 L HN 0.464 nan 8.230 nan 0.000 0.432 133 D N -1.297 119.123 120.400 0.032 0.000 2.104 133 D HA -0.210 4.421 4.640 -0.015 0.000 0.194 133 D C 1.918 178.222 176.300 0.005 0.000 0.994 133 D CA 1.939 55.954 54.000 0.025 0.000 0.830 133 D CB -0.126 40.691 40.800 0.029 0.000 0.959 133 D HN 0.397 nan 8.370 nan 0.000 0.452 134 T N -0.262 114.290 114.554 -0.004 0.000 2.759 134 T HA -0.116 4.225 4.350 -0.015 0.000 0.269 134 T C 1.904 176.588 174.700 -0.028 0.000 1.042 134 T CA 1.550 63.642 62.100 -0.013 0.000 1.140 134 T CB -0.475 68.383 68.868 -0.017 0.000 0.864 134 T HN 0.295 nan 8.240 nan 0.000 0.455 135 A N 1.064 123.865 122.820 -0.032 0.000 1.898 135 A HA 0.048 4.359 4.320 -0.015 0.000 0.216 135 A C 2.271 179.793 177.584 -0.103 0.000 1.181 135 A CA 0.975 52.976 52.037 -0.060 0.000 0.620 135 A CB -0.689 18.283 19.000 -0.047 0.000 0.819 135 A HN 0.502 nan 8.150 nan 0.000 0.442 136 I N -0.087 120.432 120.570 -0.084 0.000 2.163 136 I HA -0.264 3.897 4.170 -0.015 0.000 0.243 136 I C 2.726 178.774 176.117 -0.114 0.000 1.085 136 I CA 1.559 62.788 61.300 -0.119 0.000 1.347 136 I CB -0.350 37.602 38.000 -0.081 0.000 1.044 136 I HN 0.225 nan 8.210 nan 0.000 0.408 137 S N 0.065 115.728 115.700 -0.062 0.000 2.359 137 S HA -0.203 4.258 4.470 -0.015 0.000 0.224 137 S C 2.073 176.649 174.600 -0.041 0.000 1.035 137 S CA 2.058 60.236 58.200 -0.036 0.000 1.018 137 S CB -0.461 62.741 63.200 0.003 0.000 0.876 137 S HN 0.467 nan 8.310 nan 0.000 0.448 138 T N 2.711 117.233 114.554 -0.053 0.000 2.720 138 T HA 0.009 4.350 4.350 -0.015 0.000 0.268 138 T C 1.607 176.249 174.700 -0.097 0.000 1.037 138 T CA 0.997 63.065 62.100 -0.052 0.000 1.144 138 T CB -0.400 68.432 68.868 -0.060 0.000 0.864 138 T HN 0.282 nan 8.240 nan 0.000 0.444 139 L N 0.516 121.629 121.223 -0.184 0.000 2.465 139 L HA 0.090 4.421 4.340 -0.015 0.000 0.224 139 L C 2.106 178.844 176.870 -0.219 0.000 1.145 139 L CA 0.389 55.061 54.840 -0.281 0.000 0.834 139 L CB -0.517 41.198 42.059 -0.573 0.000 0.944 139 L HN 0.266 nan 8.230 nan 0.000 0.451 140 L N -1.237 119.858 121.223 -0.215 0.000 2.201 140 L HA -0.101 4.230 4.340 -0.015 0.000 0.212 140 L C 0.203 176.750 176.870 -0.538 0.000 1.105 140 L CA 0.832 55.462 54.840 -0.351 0.000 0.775 140 L CB -0.228 41.578 42.059 -0.420 0.000 0.913 140 L HN 0.321 nan 8.230 nan 0.000 0.440 141 H N -3.111 115.972 119.070 0.021 0.000 2.667 141 H HA 0.229 4.772 4.556 -0.021 0.000 0.353 141 H C -1.056 174.330 175.328 0.097 0.000 1.072 141 H CA -0.858 55.239 56.048 0.083 0.000 1.214 141 H CB 1.186 30.983 29.762 0.058 0.000 1.600 141 H HN -0.139 nan 8.280 nan 0.000 0.527 142 Y N 2.932 123.339 120.300 0.178 0.000 2.632 142 Y HA 0.171 4.728 4.550 0.011 0.000 0.329 142 Y C -0.379 175.582 175.900 0.102 0.000 1.174 142 Y CA 0.214 58.389 58.100 0.126 0.000 1.469 142 Y CB 0.410 39.041 38.460 0.286 0.000 1.242 142 Y HN 0.646 nan 8.280 nan 0.000 0.540 143 D N 3.882 123.977 120.400 -0.509 0.000 2.354 143 D HA 0.065 4.696 4.640 -0.015 0.000 0.230 143 D C 0.304 176.331 176.300 -0.455 0.000 1.361 143 D CA 0.249 53.944 54.000 -0.508 0.000 0.992 143 D CB 0.753 41.444 40.800 -0.183 0.000 1.409 143 D HN 0.576 nan 8.370 nan 0.000 0.573 144 S N 1.597 116.942 115.700 -0.593 0.000 2.382 144 S HA -0.159 4.302 4.470 -0.015 0.000 0.228 144 S C 1.665 176.344 174.600 0.132 0.000 1.027 144 S CA 1.526 59.669 58.200 -0.095 0.000 0.991 144 S CB -0.313 62.947 63.200 0.100 0.000 0.823 144 S HN 0.427 nan 8.310 nan 0.000 0.469 145 T N 2.713 117.287 114.554 0.033 0.000 2.737 145 T HA 0.105 4.446 4.350 -0.015 0.000 0.265 145 T C 2.249 176.951 174.700 0.003 0.000 1.038 145 T CA 1.386 63.508 62.100 0.036 0.000 1.144 145 T CB -0.821 68.052 68.868 0.009 0.000 0.866 145 T HN 0.627 nan 8.240 nan 0.000 0.434 146 A N 1.404 124.210 122.820 -0.024 0.000 1.933 146 A HA 0.167 4.478 4.320 -0.015 0.000 0.218 146 A C 2.607 180.180 177.584 -0.017 0.000 1.175 146 A CA 1.766 53.786 52.037 -0.028 0.000 0.628 146 A CB -1.008 17.968 19.000 -0.041 0.000 0.814 146 A HN 0.504 nan 8.150 nan 0.000 0.444 147 A N -0.271 122.552 122.820 0.006 0.000 1.969 147 A HA 0.213 4.523 4.320 -0.015 0.000 0.218 147 A C 2.424 180.059 177.584 0.086 0.000 1.169 147 A CA 1.822 53.885 52.037 0.044 0.000 0.635 147 A CB -0.797 18.270 19.000 0.112 0.000 0.810 147 A HN 0.978 nan 8.150 nan 0.000 0.445 148 A N -0.467 122.384 122.820 0.051 0.000 1.898 148 A HA 0.167 4.478 4.320 -0.015 0.000 0.216 148 A C 2.356 179.909 177.584 -0.052 0.000 1.181 148 A CA 1.770 53.733 52.037 -0.123 0.000 0.620 148 A CB -1.207 17.559 19.000 -0.390 0.000 0.819 148 A HN 0.665 nan 8.150 nan 0.000 0.442 149 G N -0.653 108.125 108.800 -0.038 0.000 2.403 149 G HA2 0.091 4.042 3.960 -0.015 0.000 0.216 149 G HA3 0.091 4.042 3.960 -0.015 0.000 0.216 149 G C 1.706 176.601 174.900 -0.008 0.000 1.154 149 G CA 1.227 46.314 45.100 -0.023 0.000 0.784 149 G HN 0.737 nan 8.290 nan 0.000 0.538 150 A N 0.702 123.511 122.820 -0.018 0.000 1.908 150 A HA 0.064 4.375 4.320 -0.015 0.000 0.218 150 A C 2.392 179.965 177.584 -0.019 0.000 1.181 150 A CA 1.274 53.289 52.037 -0.036 0.000 0.627 150 A CB -0.402 18.552 19.000 -0.078 0.000 0.818 150 A HN 0.352 nan 8.150 nan 0.000 0.445 151 L N -0.780 120.453 121.223 0.016 0.000 2.156 151 L HA -0.088 4.243 4.340 -0.015 0.000 0.208 151 L C 2.441 179.378 176.870 0.113 0.000 1.095 151 L CA 0.547 55.436 54.840 0.081 0.000 0.770 151 L CB -0.402 41.799 42.059 0.236 0.000 0.914 151 L HN 0.353 nan 8.230 nan 0.000 0.439 152 L N -1.072 120.207 121.223 0.094 0.000 2.083 152 L HA -0.196 4.135 4.340 -0.015 0.000 0.209 152 L C 2.478 179.415 176.870 0.112 0.000 1.083 152 L CA 0.855 55.777 54.840 0.136 0.000 0.752 152 L CB -0.469 41.642 42.059 0.087 0.000 0.899 152 L HN 0.066 nan 8.230 nan 0.000 0.433 153 V N -0.178 119.771 119.914 0.059 0.000 2.307 153 V HA -0.282 3.829 4.120 -0.015 0.000 0.245 153 V C 2.350 178.486 176.094 0.069 0.000 1.045 153 V CA 1.671 63.999 62.300 0.047 0.000 1.024 153 V CB -0.399 31.435 31.823 0.017 0.000 0.651 153 V HN 0.336 nan 8.190 nan 0.000 0.449 154 L N -0.009 121.250 121.223 0.060 0.000 2.042 154 L HA -0.163 4.167 4.340 -0.015 0.000 0.210 154 L C 2.181 179.120 176.870 0.116 0.000 1.076 154 L CA 1.967 56.852 54.840 0.076 0.000 0.749 154 L CB -0.451 41.620 42.059 0.020 0.000 0.893 154 L HN 0.214 nan 8.230 nan 0.000 0.432 155 I N -0.812 119.833 120.570 0.125 0.000 2.226 155 I HA -0.314 3.847 4.170 -0.015 0.000 0.245 155 I C 2.507 178.710 176.117 0.142 0.000 1.100 155 I CA 1.462 62.839 61.300 0.127 0.000 1.374 155 I CB -0.283 37.775 38.000 0.095 0.000 1.057 155 I HN 0.422 nan 8.210 nan 0.000 0.413 156 Q N -0.227 119.673 119.800 0.165 0.000 2.123 156 Q HA -0.145 4.186 4.340 -0.015 0.000 0.199 156 Q C 2.189 178.262 176.000 0.122 0.000 0.966 156 Q CA 2.003 57.895 55.803 0.147 0.000 0.845 156 Q CB -0.145 28.662 28.738 0.115 0.000 0.907 156 Q HN 0.613 nan 8.270 nan 0.000 0.439 157 T N -2.588 112.044 114.554 0.130 0.000 3.067 157 T HA -0.027 4.314 4.350 -0.015 0.000 0.261 157 T C 1.866 176.721 174.700 0.259 0.000 1.110 157 T CA 1.231 63.434 62.100 0.172 0.000 1.113 157 T CB -0.022 68.928 68.868 0.136 0.000 0.917 157 T HN 0.368 nan 8.240 nan 0.000 0.499 158 T N -0.867 113.799 114.554 0.187 0.000 3.182 158 T HA 0.550 4.891 4.350 -0.015 0.000 0.244 158 T C 2.330 177.016 174.700 -0.023 0.000 0.981 158 T CA 0.447 62.630 62.100 0.138 0.000 1.182 158 T CB -0.678 68.332 68.868 0.237 0.000 1.043 158 T HN 0.293 nan 8.240 nan 0.000 0.424 159 A N 1.956 124.782 122.820 0.010 0.000 1.872 159 A HA 0.024 4.335 4.320 -0.015 0.000 0.214 159 A C 2.387 179.907 177.584 -0.107 0.000 1.187 159 A CA 1.281 53.280 52.037 -0.064 0.000 0.614 159 A CB -0.566 18.422 19.000 -0.020 0.000 0.826 159 A HN 0.479 nan 8.150 nan 0.000 0.442 160 E N 0.049 120.244 120.200 -0.009 0.000 2.107 160 E HA -0.058 4.283 4.350 -0.015 0.000 0.191 160 E C 2.290 178.933 176.600 0.072 0.000 0.982 160 E CA 1.103 57.530 56.400 0.044 0.000 0.809 160 E CB -0.530 29.254 29.700 0.141 0.000 0.756 160 E HN 0.555 nan 8.360 nan 0.000 0.459 161 A N 1.654 124.501 122.820 0.045 0.000 1.930 161 A HA -0.044 4.267 4.320 -0.015 0.000 0.217 161 A C 2.428 179.961 177.584 -0.084 0.000 1.175 161 A CA 1.790 53.845 52.037 0.030 0.000 0.627 161 A CB -0.479 18.565 19.000 0.073 0.000 0.815 161 A HN 0.254 nan 8.150 nan 0.000 0.443 162 A N -0.019 122.696 122.820 -0.174 0.000 1.933 162 A HA -0.163 4.148 4.320 -0.015 0.000 0.218 162 A C 2.224 179.665 177.584 -0.239 0.000 1.175 162 A CA 1.517 53.411 52.037 -0.238 0.000 0.628 162 A CB -0.429 18.415 19.000 -0.261 0.000 0.814 162 A HN 0.564 nan 8.150 nan 0.000 0.444 163 R N -2.206 118.107 120.500 -0.311 0.000 2.115 163 R HA 0.048 4.379 4.340 -0.015 0.000 0.230 163 R C -0.689 175.182 176.300 -0.716 0.000 1.111 163 R CA 0.683 56.431 56.100 -0.586 0.000 0.976 163 R CB -0.071 29.648 30.300 -0.969 0.000 0.870 163 R HN 0.483 nan 8.270 nan 0.000 0.445 164 F N -0.235 119.696 119.950 -0.032 0.000 2.579 164 F HA 0.271 4.788 4.527 -0.016 0.000 0.325 164 F C 0.908 176.737 175.800 0.049 0.000 1.162 164 F CA -1.090 56.940 58.000 0.050 0.000 0.946 164 F CB 1.746 40.808 39.000 0.102 0.000 1.211 164 F HN -0.326 nan 8.300 nan 0.000 0.447 165 K N 2.128 122.645 120.400 0.195 0.000 2.113 165 K HA -0.270 4.041 4.320 -0.015 0.000 0.208 165 K C 1.786 178.486 176.600 0.165 0.000 1.047 165 K CA 1.906 58.271 56.287 0.131 0.000 0.928 165 K CB -0.181 32.382 32.500 0.105 0.000 0.716 165 K HN 0.762 nan 8.250 nan 0.000 0.446 166 Y N 1.041 121.418 120.300 0.128 0.000 2.224 166 Y HA -0.171 4.370 4.550 -0.015 0.000 0.289 166 Y C 1.653 177.595 175.900 0.070 0.000 1.146 166 Y CA 1.664 59.811 58.100 0.079 0.000 1.182 166 Y CB -0.001 38.493 38.460 0.057 0.000 0.983 166 Y HN 0.028 nan 8.280 nan 0.000 0.524 167 I N 0.082 120.732 120.570 0.133 0.000 2.286 167 I HA -0.222 3.939 4.170 -0.015 0.000 0.245 167 I C 2.493 178.617 176.117 0.012 0.000 1.104 167 I CA 1.545 62.869 61.300 0.039 0.000 1.397 167 I CB -0.514 37.581 38.000 0.159 0.000 1.072 167 I HN 0.314 nan 8.210 nan 0.000 0.417 168 E N 1.361 121.600 120.200 0.064 0.000 2.049 168 E HA -0.322 4.019 4.350 -0.015 0.000 0.198 168 E C 2.138 178.786 176.600 0.080 0.000 1.007 168 E CA 1.800 58.263 56.400 0.104 0.000 0.809 168 E CB -0.064 29.645 29.700 0.016 0.000 0.749 168 E HN 0.530 nan 8.360 nan 0.000 0.450 169 Q N -0.146 119.639 119.800 -0.024 0.000 2.096 169 Q HA -0.206 4.125 4.340 -0.015 0.000 0.204 169 Q C 2.440 178.347 176.000 -0.154 0.000 0.982 169 Q CA 1.558 57.314 55.803 -0.077 0.000 0.850 169 Q CB -0.102 28.573 28.738 -0.105 0.000 0.901 169 Q HN 0.381 nan 8.270 nan 0.000 0.422 170 Q N 0.031 119.671 119.800 -0.267 0.000 2.096 170 Q HA -0.179 4.152 4.340 -0.015 0.000 0.204 170 Q C 2.113 178.014 176.000 -0.166 0.000 0.982 170 Q CA 1.032 56.678 55.803 -0.261 0.000 0.850 170 Q CB -0.051 28.503 28.738 -0.307 0.000 0.901 170 Q HN 0.428 nan 8.270 nan 0.000 0.422 171 I N 0.830 121.321 120.570 -0.132 0.000 2.394 171 I HA -0.211 3.950 4.170 -0.015 0.000 0.251 171 I C 2.221 178.160 176.117 -0.296 0.000 1.136 171 I CA 1.222 62.388 61.300 -0.224 0.000 1.425 171 I CB -1.078 36.756 38.000 -0.276 0.000 1.079 171 I HN 0.260 nan 8.210 nan 0.000 0.425 172 Q N 0.526 120.230 119.800 -0.159 0.000 2.170 172 Q HA -0.194 4.137 4.340 -0.015 0.000 0.203 172 Q C 1.999 177.901 176.000 -0.164 0.000 0.976 172 Q CA 1.244 56.972 55.803 -0.127 0.000 0.858 172 Q CB -0.064 28.678 28.738 0.008 0.000 0.907 172 Q HN 0.554 nan 8.270 nan 0.000 0.433 173 E N 0.345 120.462 120.200 -0.138 0.000 2.204 173 E HA -0.128 4.213 4.350 -0.015 0.000 0.194 173 E C 0.744 177.260 176.600 -0.140 0.000 0.989 173 E CA 0.587 56.916 56.400 -0.117 0.000 0.824 173 E CB 0.138 29.778 29.700 -0.101 0.000 0.756 173 E HN 0.164 nan 8.360 nan 0.000 0.477 174 R N -0.179 120.213 120.500 -0.179 0.000 2.831 174 R HA 0.263 4.594 4.340 -0.015 0.000 0.337 174 R C 1.070 177.222 176.300 -0.247 0.000 1.200 174 R CA -0.086 55.913 56.100 -0.170 0.000 1.088 174 R CB 0.696 30.911 30.300 -0.142 0.000 1.397 174 R HN 0.018 nan 8.270 nan 0.000 0.581 175 A N -0.028 122.557 122.820 -0.393 0.000 1.968 175 A HA -0.099 4.212 4.320 -0.015 0.000 0.217 175 A C 0.711 177.947 177.584 -0.580 0.000 1.169 175 A CA 1.111 52.781 52.037 -0.611 0.000 0.638 175 A CB -0.032 18.355 19.000 -1.023 0.000 0.812 175 A HN 0.397 nan 8.150 nan 0.000 0.446 176 Y N -1.894 118.385 120.300 -0.034 0.000 2.626 176 Y HA 0.441 4.981 4.550 -0.017 0.000 0.248 176 Y C 0.516 176.392 175.900 -0.041 0.000 1.147 176 Y CA -0.496 57.583 58.100 -0.035 0.000 1.219 176 Y CB 0.438 38.883 38.460 -0.025 0.000 1.279 176 Y HN 0.223 nan 8.280 nan 0.000 0.541 177 R N 1.112 121.634 120.500 0.035 0.000 2.549 177 R HA 0.231 4.562 4.340 -0.015 0.000 0.291 177 R C -1.717 174.565 176.300 -0.030 0.000 1.164 177 R CA -0.426 55.680 56.100 0.010 0.000 0.973 177 R CB 0.922 31.234 30.300 0.020 0.000 1.210 177 R HN -0.037 nan 8.270 nan 0.000 0.422 178 D N 2.459 122.841 120.400 -0.030 0.000 2.357 178 D HA 0.125 4.756 4.640 -0.015 0.000 0.242 178 D C -0.326 175.952 176.300 -0.036 0.000 1.153 178 D CA 0.461 54.436 54.000 -0.042 0.000 0.918 178 D CB 1.333 42.112 40.800 -0.035 0.000 1.181 178 D HN 0.517 nan 8.370 nan 0.000 0.435 179 E N -0.004 120.171 120.200 -0.042 0.000 2.363 179 E HA 0.297 4.638 4.350 -0.015 0.000 0.281 179 E C -0.850 175.728 176.600 -0.035 0.000 0.953 179 E CA -0.867 55.512 56.400 -0.035 0.000 0.778 179 E CB 1.815 31.494 29.700 -0.035 0.000 1.220 179 E HN 0.210 nan 8.360 nan 0.000 0.431 180 V N 1.364 121.260 119.914 -0.030 0.000 2.901 180 V HA 0.249 4.360 4.120 -0.015 0.000 0.307 180 V C -2.191 173.885 176.094 -0.030 0.000 1.084 180 V CA -1.059 61.222 62.300 -0.031 0.000 1.184 180 V CB -0.326 31.479 31.823 -0.030 0.000 0.941 180 V HN 0.584 nan 8.190 nan 0.000 0.493 181 P HA 0.124 nan 4.420 nan 0.000 0.267 181 P C 0.158 177.453 177.300 -0.008 0.000 1.200 181 P CA 0.187 63.273 63.100 -0.024 0.000 0.772 181 P CB 0.384 32.063 31.700 -0.034 0.000 0.855 182 S N 0.924 116.638 115.700 0.024 0.000 2.584 182 S HA 0.043 4.504 4.470 -0.015 0.000 0.270 182 S C 1.465 176.079 174.600 0.024 0.000 1.346 182 S CA 0.209 58.436 58.200 0.045 0.000 1.018 182 S CB -0.120 63.155 63.200 0.125 0.000 0.899 182 S HN 0.502 nan 8.310 nan 0.000 0.542 183 S N 1.567 117.268 115.700 0.002 0.000 2.423 183 S HA -0.032 4.429 4.470 -0.015 0.000 0.231 183 S C 1.985 176.559 174.600 -0.044 0.000 1.014 183 S CA 0.513 58.698 58.200 -0.026 0.000 0.965 183 S CB -1.122 62.059 63.200 -0.031 0.000 0.785 183 S HN 1.083 nan 8.310 nan 0.000 0.495 184 A N 2.172 124.967 122.820 -0.042 0.000 1.883 184 A HA -0.078 4.233 4.320 -0.015 0.000 0.217 184 A C 2.418 179.940 177.584 -0.103 0.000 1.186 184 A CA 2.146 54.099 52.037 -0.141 0.000 0.624 184 A CB -1.744 17.082 19.000 -0.289 0.000 0.822 184 A HN 0.508 nan 8.150 nan 0.000 0.444 185 T N 0.582 115.189 114.554 0.089 0.000 2.635 185 T HA -0.155 4.186 4.350 -0.015 0.000 0.267 185 T C 1.805 176.477 174.700 -0.047 0.000 1.040 185 T CA 1.630 63.787 62.100 0.095 0.000 1.156 185 T CB -0.348 68.586 68.868 0.110 0.000 0.863 185 T HN 0.315 nan 8.240 nan 0.000 0.430 186 I N 1.182 121.714 120.570 -0.064 0.000 2.208 186 I HA -0.139 4.022 4.170 -0.015 0.000 0.245 186 I C 2.730 178.785 176.117 -0.103 0.000 1.097 186 I CA 1.184 62.419 61.300 -0.108 0.000 1.363 186 I CB -1.466 36.470 38.000 -0.106 0.000 1.051 186 I HN 0.255 nan 8.210 nan 0.000 0.413 187 S N 0.859 116.499 115.700 -0.101 0.000 2.356 187 S HA -0.128 4.333 4.470 -0.015 0.000 0.223 187 S C 2.160 176.685 174.600 -0.125 0.000 1.032 187 S CA 1.168 59.311 58.200 -0.096 0.000 1.005 187 S CB -0.218 62.919 63.200 -0.104 0.000 0.867 187 S HN 0.359 nan 8.310 nan 0.000 0.449 188 L N 1.060 122.144 121.223 -0.232 0.000 2.012 188 L HA -0.142 4.189 4.340 -0.015 0.000 0.210 188 L C 2.671 179.345 176.870 -0.327 0.000 1.073 188 L CA 1.812 56.363 54.840 -0.481 0.000 0.748 188 L CB -0.771 40.778 42.059 -0.851 0.000 0.891 188 L HN 0.392 nan 8.230 nan 0.000 0.431 189 E N 0.147 120.261 120.200 -0.144 0.000 2.070 189 E HA -0.239 4.102 4.350 -0.015 0.000 0.197 189 E C 1.890 178.616 176.600 0.211 0.000 1.004 189 E CA 1.501 57.961 56.400 0.100 0.000 0.805 189 E CB -0.201 29.547 29.700 0.080 0.000 0.744 189 E HN 0.434 nan 8.360 nan 0.000 0.451 190 N N -0.081 118.680 118.700 0.102 0.000 2.396 190 N HA -0.021 4.710 4.740 -0.015 0.000 0.180 190 N C 1.071 176.671 175.510 0.150 0.000 1.028 190 N CA 0.639 53.765 53.050 0.125 0.000 0.893 190 N CB 0.203 38.714 38.487 0.040 0.000 0.967 190 N HN -0.054 nan 8.380 nan 0.000 0.440 191 S N -0.697 115.088 115.700 0.142 0.000 2.577 191 S HA 0.044 4.505 4.470 -0.015 0.000 0.219 191 S C 1.127 175.896 174.600 0.283 0.000 0.962 191 S CA -0.625 57.669 58.200 0.156 0.000 0.921 191 S CB 0.161 63.410 63.200 0.082 0.000 0.789 191 S HN 0.476 nan 8.310 nan 0.000 0.497 192 W N 2.445 123.877 121.300 0.220 0.000 2.379 192 W HA -0.061 4.591 4.660 -0.013 0.000 0.307 192 W C 2.446 179.068 176.519 0.170 0.000 1.200 192 W CA 1.251 58.799 57.345 0.338 0.000 1.297 192 W CB -0.769 28.934 29.460 0.406 0.000 1.140 192 W HN 0.259 nan 8.180 nan 0.000 0.507 193 S N -0.031 115.723 115.700 0.090 0.000 2.353 193 S HA -0.147 4.314 4.470 -0.015 0.000 0.222 193 S C 2.127 176.627 174.600 -0.167 0.000 1.035 193 S CA 2.188 60.288 58.200 -0.166 0.000 1.025 193 S CB -1.258 61.953 63.200 0.018 0.000 0.902 193 S HN 0.395 nan 8.310 nan 0.000 0.440 194 G N 1.553 110.319 108.800 -0.057 0.000 2.446 194 G HA2 -0.157 3.794 3.960 -0.015 0.000 0.217 194 G HA3 -0.157 3.794 3.960 -0.015 0.000 0.217 194 G C 1.450 176.258 174.900 -0.154 0.000 1.168 194 G CA 1.068 46.120 45.100 -0.080 0.000 0.771 194 G HN 0.522 nan 8.290 nan 0.000 0.551 195 L N 0.577 121.747 121.223 -0.088 0.000 2.017 195 L HA -0.094 4.237 4.340 -0.015 0.000 0.208 195 L C 3.228 179.954 176.870 -0.240 0.000 1.073 195 L CA 1.301 56.073 54.840 -0.113 0.000 0.745 195 L CB -0.463 41.669 42.059 0.121 0.000 0.894 195 L HN 0.177 nan 8.230 nan 0.000 0.432 196 S N -0.464 115.055 115.700 -0.302 0.000 2.370 196 S HA -0.235 4.226 4.470 -0.015 0.000 0.226 196 S C 1.987 176.404 174.600 -0.306 0.000 1.033 196 S CA 1.520 59.490 58.200 -0.383 0.000 1.011 196 S CB -0.166 62.620 63.200 -0.691 0.000 0.852 196 S HN 0.329 nan 8.310 nan 0.000 0.457 197 K N 0.593 120.817 120.400 -0.294 0.000 2.062 197 K HA -0.063 4.248 4.320 -0.015 0.000 0.205 197 K C 2.099 178.530 176.600 -0.283 0.000 1.051 197 K CA 0.952 57.094 56.287 -0.240 0.000 0.941 197 K CB -0.050 32.334 32.500 -0.194 0.000 0.719 197 K HN 0.152 nan 8.250 nan 0.000 0.440 198 Q N 0.659 120.190 119.800 -0.449 0.000 2.119 198 Q HA -0.072 4.259 4.340 -0.015 0.000 0.201 198 Q C 2.137 177.714 176.000 -0.706 0.000 0.972 198 Q CA 1.097 56.451 55.803 -0.748 0.000 0.847 198 Q CB -0.119 27.796 28.738 -1.372 0.000 0.903 198 Q HN 0.431 nan 8.270 nan 0.000 0.433 199 I N 0.580 120.846 120.570 -0.506 0.000 2.226 199 I HA -0.304 3.857 4.170 -0.015 0.000 0.245 199 I C 2.336 178.477 176.117 0.038 0.000 1.100 199 I CA 1.202 62.427 61.300 -0.125 0.000 1.374 199 I CB -0.174 37.815 38.000 -0.019 0.000 1.057 199 I HN 0.218 nan 8.210 nan 0.000 0.413 200 Q N 0.310 120.082 119.800 -0.048 0.000 2.123 200 Q HA -0.099 4.232 4.340 -0.015 0.000 0.199 200 Q C 2.334 178.337 176.000 0.005 0.000 0.966 200 Q CA 1.174 56.972 55.803 -0.008 0.000 0.845 200 Q CB 0.004 28.701 28.738 -0.068 0.000 0.907 200 Q HN 0.526 nan 8.270 nan 0.000 0.439 201 L N -0.135 121.061 121.223 -0.044 0.000 2.217 201 L HA -0.061 4.270 4.340 -0.015 0.000 0.211 201 L C 2.384 179.288 176.870 0.057 0.000 1.107 201 L CA 0.533 55.366 54.840 -0.012 0.000 0.783 201 L CB -0.524 41.507 42.059 -0.046 0.000 0.919 201 L HN 0.191 nan 8.230 nan 0.000 0.442 202 A N 0.048 122.929 122.820 0.102 0.000 2.024 202 A HA -0.260 4.051 4.320 -0.015 0.000 0.220 202 A C 2.212 179.963 177.584 0.279 0.000 1.164 202 A CA 1.525 53.680 52.037 0.196 0.000 0.643 202 A CB -0.390 18.727 19.000 0.195 0.000 0.806 202 A HN 0.522 nan 8.150 nan 0.000 0.451 203 Q N -0.912 119.052 119.800 0.274 0.000 2.096 203 Q HA -0.103 4.228 4.340 -0.015 0.000 0.204 203 Q C 1.721 177.780 176.000 0.098 0.000 0.982 203 Q CA 1.234 57.140 55.803 0.172 0.000 0.850 203 Q CB -0.349 28.401 28.738 0.020 0.000 0.901 203 Q HN 0.628 nan 8.270 nan 0.000 0.422 204 G N 0.148 108.992 108.800 0.074 0.000 3.523 204 G HA2 0.028 3.979 3.960 -0.015 0.000 0.270 204 G HA3 0.028 3.979 3.960 -0.015 0.000 0.270 204 G C 0.182 175.115 174.900 0.057 0.000 1.134 204 G CA -0.377 44.752 45.100 0.050 0.000 0.825 204 G HN 0.228 nan 8.290 nan 0.000 0.534 205 N N 0.720 119.470 118.700 0.082 0.000 2.387 205 N HA 0.003 4.734 4.740 -0.015 0.000 0.259 205 N C 0.042 175.600 175.510 0.082 0.000 1.369 205 N CA -0.356 52.738 53.050 0.072 0.000 0.867 205 N CB -0.035 38.497 38.487 0.074 0.000 1.341 205 N HN -0.021 nan 8.380 nan 0.000 0.495 206 N N 0.676 119.433 118.700 0.095 0.000 2.725 206 N HA -0.186 4.545 4.740 -0.015 0.000 0.249 206 N C 0.774 176.338 175.510 0.090 0.000 1.103 206 N CA 1.439 54.542 53.050 0.089 0.000 0.707 206 N CB -1.512 37.006 38.487 0.051 0.000 1.043 206 N HN 0.716 nan 8.380 nan 0.000 0.553 207 G N -2.712 106.171 108.800 0.138 0.000 2.176 207 G HA2 -0.314 3.637 3.960 -0.015 0.000 0.253 207 G HA3 -0.314 3.637 3.960 -0.015 0.000 0.253 207 G C -0.005 174.879 174.900 -0.027 0.000 0.979 207 G CA 0.331 45.434 45.100 0.006 0.000 0.641 207 G HN 0.465 nan 8.290 nan 0.000 0.530 208 V N 2.284 122.228 119.914 0.050 0.000 2.427 208 V HA 0.622 4.733 4.120 -0.015 0.000 0.286 208 V C 0.596 176.816 176.094 0.209 0.000 1.034 208 V CA -1.121 61.205 62.300 0.043 0.000 0.893 208 V CB 1.109 32.944 31.823 0.021 0.000 0.982 208 V HN 0.166 nan 8.190 nan 0.000 0.452 209 F N 4.757 124.679 119.950 -0.047 0.000 2.572 209 F HA 0.257 4.775 4.527 -0.015 0.000 0.370 209 F C 1.736 177.524 175.800 -0.020 0.000 1.103 209 F CA -0.370 57.610 58.000 -0.034 0.000 1.286 209 F CB 0.311 39.290 39.000 -0.035 0.000 1.105 209 F HN 0.496 nan 8.300 nan 0.000 0.583 210 R N 1.066 121.650 120.500 0.140 0.000 2.081 210 R HA -0.063 4.268 4.340 -0.015 0.000 0.235 210 R C 0.282 176.628 176.300 0.076 0.000 1.131 210 R CA 1.087 57.232 56.100 0.074 0.000 0.960 210 R CB -0.589 29.726 30.300 0.025 0.000 0.856 210 R HN 0.498 nan 8.270 nan 0.000 0.436 211 T N 2.174 116.780 114.554 0.087 0.000 2.879 211 T HA 0.364 4.705 4.350 -0.015 0.000 0.290 211 T C -2.652 172.141 174.700 0.155 0.000 0.993 211 T CA -1.439 60.709 62.100 0.080 0.000 0.975 211 T CB 2.795 71.681 68.868 0.031 0.000 0.981 211 T HN -0.131 nan 8.240 nan 0.000 0.439 212 P HA 0.268 nan 4.420 nan 0.000 0.269 212 P C -0.510 176.895 177.300 0.175 0.000 1.209 212 P CA -0.168 63.048 63.100 0.193 0.000 0.776 212 P CB 0.442 32.191 31.700 0.081 0.000 0.876 213 T N 1.925 116.620 114.554 0.235 0.000 2.794 213 T HA 0.338 4.679 4.350 -0.015 0.000 0.280 213 T C -0.297 174.457 174.700 0.091 0.000 0.987 213 T CA -0.419 61.772 62.100 0.152 0.000 0.993 213 T CB 0.664 69.647 68.868 0.192 0.000 0.939 213 T HN -0.025 nan 8.240 nan 0.000 0.449 214 V N 5.617 125.561 119.914 0.050 0.000 2.383 214 V HA 0.463 4.574 4.120 -0.015 0.000 0.275 214 V C -0.143 175.953 176.094 0.004 0.000 1.036 214 V CA -0.518 61.794 62.300 0.020 0.000 0.889 214 V CB 0.702 32.530 31.823 0.009 0.000 0.985 214 V HN 0.674 nan 8.190 nan 0.000 0.459 215 L N 4.982 126.196 121.223 -0.014 0.000 2.341 215 L HA 0.637 4.968 4.340 -0.015 0.000 0.267 215 L C -0.485 176.348 176.870 -0.062 0.000 1.009 215 L CA -1.099 53.713 54.840 -0.046 0.000 0.819 215 L CB 2.285 44.307 42.059 -0.062 0.000 1.323 215 L HN 0.277 nan 8.230 nan 0.000 0.425 216 V N 1.061 120.927 119.914 -0.080 0.000 2.530 216 V HA 0.107 4.218 4.120 -0.015 0.000 0.282 216 V C -0.092 175.928 176.094 -0.123 0.000 1.048 216 V CA -0.579 61.671 62.300 -0.084 0.000 0.997 216 V CB 1.122 32.900 31.823 -0.075 0.000 0.987 216 V HN 0.834 nan 8.190 nan 0.000 0.477 217 D N 3.345 123.681 120.400 -0.106 0.000 2.478 217 D HA 0.160 4.791 4.640 -0.015 0.000 0.269 217 D C 1.084 177.313 176.300 -0.119 0.000 1.232 217 D CA -0.548 53.373 54.000 -0.132 0.000 1.059 217 D CB 0.704 41.449 40.800 -0.092 0.000 1.104 217 D HN 0.281 nan 8.370 nan 0.000 0.566 218 S N -1.243 114.393 115.700 -0.107 0.000 2.507 218 S HA -0.116 4.345 4.470 -0.015 0.000 0.235 218 S C 1.328 175.931 174.600 0.004 0.000 0.988 218 S CA 0.821 59.008 58.200 -0.021 0.000 0.944 218 S CB -0.258 62.974 63.200 0.052 0.000 0.762 218 S HN 0.442 nan 8.310 nan 0.000 0.526 219 K N 1.361 121.751 120.400 -0.017 0.000 2.404 219 K HA 0.243 4.554 4.320 -0.015 0.000 0.194 219 K C 0.867 177.458 176.600 -0.014 0.000 1.023 219 K CA 0.204 56.486 56.287 -0.009 0.000 1.094 219 K CB -0.408 32.084 32.500 -0.012 0.000 0.841 219 K HN 0.240 nan 8.250 nan 0.000 0.523 220 G N 1.644 110.431 108.800 -0.023 0.000 2.298 220 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.287 220 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.287 220 G C -0.833 174.050 174.900 -0.027 0.000 1.075 220 G CA 0.031 45.116 45.100 -0.025 0.000 0.960 220 G HN 0.308 nan 8.290 nan 0.000 0.502 221 N N -0.171 118.508 118.700 -0.034 0.000 2.296 221 N HA 0.367 5.098 4.740 -0.015 0.000 0.294 221 N C 0.011 175.498 175.510 -0.038 0.000 1.033 221 N CA -0.807 52.224 53.050 -0.031 0.000 0.839 221 N CB 1.641 40.110 38.487 -0.030 0.000 1.395 221 N HN 0.472 nan 8.380 nan 0.000 0.479 222 R N 2.130 122.611 120.500 -0.032 0.000 2.401 222 R HA 0.303 4.633 4.340 -0.015 0.000 0.299 222 R C -1.063 175.218 176.300 -0.032 0.000 1.064 222 R CA -0.056 56.025 56.100 -0.033 0.000 1.000 222 R CB 0.419 30.704 30.300 -0.025 0.000 0.973 222 R HN 0.322 nan 8.270 nan 0.000 0.438 223 V N 4.340 124.233 119.914 -0.036 0.000 2.769 223 V HA 0.296 4.407 4.120 -0.015 0.000 0.312 223 V C -0.760 175.318 176.094 -0.027 0.000 1.061 223 V CA -0.763 61.516 62.300 -0.035 0.000 0.931 223 V CB 2.265 34.060 31.823 -0.045 0.000 1.010 223 V HN 0.845 nan 8.190 nan 0.000 0.433 224 Q N 5.231 125.014 119.800 -0.028 0.000 2.274 224 Q HA 0.448 4.779 4.340 -0.015 0.000 0.256 224 Q C -1.045 174.928 176.000 -0.046 0.000 0.927 224 Q CA -0.572 55.218 55.803 -0.022 0.000 0.939 224 Q CB 1.803 30.527 28.738 -0.024 0.000 1.201 224 Q HN 0.551 nan 8.270 nan 0.000 0.426 225 I N 2.795 123.349 120.570 -0.027 0.000 2.321 225 I HA 0.131 4.292 4.170 -0.015 0.000 0.291 225 I C 1.204 177.171 176.117 -0.250 0.000 0.998 225 I CA -0.118 61.114 61.300 -0.113 0.000 1.227 225 I CB 0.964 38.975 38.000 0.018 0.000 1.368 225 I HN 0.672 nan 8.210 nan 0.000 0.466 226 T N 1.522 115.790 114.554 -0.478 0.000 3.004 226 T HA 0.237 4.578 4.350 -0.015 0.000 0.266 226 T C 0.246 174.478 174.700 -0.780 0.000 0.986 226 T CA -0.215 61.609 62.100 -0.461 0.000 0.902 226 T CB 0.018 68.758 68.868 -0.212 0.000 1.118 226 T HN 0.639 nan 8.240 nan 0.000 0.522 227 N N -0.368 117.709 118.700 -1.039 0.000 3.116 227 N HA 0.333 5.064 4.740 -0.015 0.000 0.244 227 N C 0.543 175.660 175.510 -0.655 0.000 1.485 227 N CA -0.406 52.165 53.050 -0.798 0.000 0.884 227 N CB 1.212 39.487 38.487 -0.352 0.000 1.415 227 N HN 0.069 nan 8.380 nan 0.000 0.524 228 V N -3.132 116.551 119.914 -0.385 0.000 3.380 228 V HA 0.003 4.114 4.120 -0.015 0.000 0.268 228 V C 1.594 177.561 176.094 -0.211 0.000 1.168 228 V CA 1.727 63.844 62.300 -0.306 0.000 1.156 228 V CB -1.538 29.901 31.823 -0.640 0.000 0.785 228 V HN 0.926 nan 8.190 nan 0.000 0.487 229 T N -2.250 112.190 114.554 -0.191 0.000 3.118 229 T HA 0.021 4.362 4.350 -0.015 0.000 0.260 229 T C 1.133 175.773 174.700 -0.100 0.000 1.139 229 T CA 0.864 62.894 62.100 -0.116 0.000 1.085 229 T CB -0.439 68.373 68.868 -0.094 0.000 0.934 229 T HN 0.590 nan 8.240 nan 0.000 0.518 230 S N 1.107 116.726 115.700 -0.136 0.000 2.560 230 S HA 0.100 4.561 4.470 -0.015 0.000 0.284 230 S C 1.281 175.861 174.600 -0.034 0.000 1.327 230 S CA -0.577 57.567 58.200 -0.093 0.000 1.055 230 S CB 0.167 63.292 63.200 -0.125 0.000 0.868 230 S HN 0.375 nan 8.310 nan 0.000 0.506 231 N N 2.979 121.668 118.700 -0.018 0.000 2.205 231 N HA -0.113 4.618 4.740 -0.015 0.000 0.186 231 N C 1.657 177.192 175.510 0.041 0.000 1.015 231 N CA 1.239 54.296 53.050 0.011 0.000 0.862 231 N CB -0.700 37.791 38.487 0.007 0.000 0.986 231 N HN 0.463 nan 8.380 nan 0.000 0.429 232 V N 0.051 119.990 119.914 0.041 0.000 2.392 232 V HA -0.175 3.936 4.120 -0.015 0.000 0.249 232 V C 2.168 178.350 176.094 0.145 0.000 1.059 232 V CA 1.297 63.658 62.300 0.101 0.000 1.051 232 V CB -0.490 31.395 31.823 0.104 0.000 0.658 232 V HN 0.113 nan 8.190 nan 0.000 0.455 233 V N 0.420 120.396 119.914 0.104 0.000 2.599 233 V HA -0.113 3.998 4.120 -0.015 0.000 0.245 233 V C 2.651 178.790 176.094 0.075 0.000 1.046 233 V CA 1.937 64.301 62.300 0.105 0.000 1.065 233 V CB -0.568 31.304 31.823 0.081 0.000 0.703 233 V HN 0.761 nan 8.190 nan 0.000 0.464 234 T N -3.285 111.299 114.554 0.049 0.000 3.043 234 T HA -0.007 4.333 4.350 -0.015 0.000 0.263 234 T C 1.641 176.373 174.700 0.053 0.000 1.094 234 T CA 1.484 63.611 62.100 0.045 0.000 1.127 234 T CB 0.181 69.065 68.868 0.026 0.000 0.905 234 T HN 0.365 nan 8.240 nan 0.000 0.490 235 S N 0.284 116.022 115.700 0.064 0.000 2.818 235 S HA 0.238 4.699 4.470 -0.015 0.000 0.251 235 S C 1.709 176.366 174.600 0.095 0.000 1.083 235 S CA -0.200 58.041 58.200 0.068 0.000 0.871 235 S CB -0.010 63.228 63.200 0.063 0.000 0.831 235 S HN 0.422 nan 8.310 nan 0.000 0.470 236 N N 1.699 120.478 118.700 0.132 0.000 2.414 236 N HA 0.209 4.940 4.740 -0.015 0.000 0.189 236 N C 0.499 176.143 175.510 0.223 0.000 1.039 236 N CA 0.134 53.308 53.050 0.206 0.000 0.889 236 N CB -0.160 38.476 38.487 0.248 0.000 1.085 236 N HN 0.337 nan 8.380 nan 0.000 0.442 237 I N 1.700 122.400 120.570 0.216 0.000 2.710 237 I HA -0.080 4.081 4.170 -0.015 0.000 0.286 237 I C 0.641 176.723 176.117 -0.057 0.000 1.181 237 I CA 0.259 61.566 61.300 0.011 0.000 1.430 237 I CB 0.643 38.695 38.000 0.088 0.000 1.367 237 I HN 0.254 nan 8.210 nan 0.000 0.577 238 Q N 6.858 126.558 119.800 -0.165 0.000 2.245 238 Q HA 0.399 4.730 4.340 -0.015 0.000 0.236 238 Q C -0.904 175.036 176.000 -0.099 0.000 0.842 238 Q CA 0.293 56.029 55.803 -0.111 0.000 0.945 238 Q CB 1.166 29.831 28.738 -0.122 0.000 1.122 238 Q HN 0.567 nan 8.270 nan 0.000 0.506 239 L N 0.960 122.149 121.223 -0.056 0.000 2.482 239 L HA 0.482 4.813 4.340 -0.015 0.000 0.263 239 L C -1.103 175.883 176.870 0.194 0.000 0.957 239 L CA -0.491 54.378 54.840 0.047 0.000 0.836 239 L CB 2.313 44.417 42.059 0.075 0.000 1.324 239 L HN -0.138 nan 8.230 nan 0.000 0.406 240 L N 3.490 124.742 121.223 0.048 0.000 2.296 240 L HA 0.430 4.761 4.340 -0.015 0.000 0.286 240 L C -0.350 176.390 176.870 -0.217 0.000 1.023 240 L CA -0.843 53.922 54.840 -0.125 0.000 0.812 240 L CB 1.828 43.809 42.059 -0.130 0.000 1.223 240 L HN 0.384 nan 8.230 nan 0.000 0.421 241 L N 4.444 125.270 121.223 -0.662 0.000 2.513 241 L HA 0.060 4.391 4.340 -0.015 0.000 0.272 241 L C 0.571 177.228 176.870 -0.355 0.000 1.187 241 L CA 0.702 55.163 54.840 -0.631 0.000 0.895 241 L CB 0.025 41.427 42.059 -1.095 0.000 1.147 241 L HN 0.573 nan 8.230 nan 0.000 0.483 242 N N 2.282 120.855 118.700 -0.212 0.000 2.492 242 N HA -0.055 4.676 4.740 -0.015 0.000 0.262 242 N C 0.948 176.369 175.510 -0.149 0.000 1.202 242 N CA 0.736 53.697 53.050 -0.148 0.000 0.926 242 N CB 1.222 39.649 38.487 -0.099 0.000 1.078 242 N HN 0.818 nan 8.380 nan 0.000 0.454 243 T N 0.990 115.467 114.554 -0.128 0.000 3.025 243 T HA -0.066 4.275 4.350 -0.015 0.000 0.270 243 T C 1.331 175.982 174.700 -0.082 0.000 1.126 243 T CA 0.975 63.007 62.100 -0.112 0.000 1.105 243 T CB 0.015 68.826 68.868 -0.095 0.000 0.884 243 T HN 0.526 nan 8.240 nan 0.000 0.522 244 K N 1.272 121.628 120.400 -0.072 0.000 2.362 244 K HA 0.029 4.340 4.320 -0.015 0.000 0.200 244 K C 1.168 177.739 176.600 -0.049 0.000 1.046 244 K CA 0.821 57.076 56.287 -0.054 0.000 0.952 244 K CB -0.075 32.395 32.500 -0.049 0.000 0.753 244 K HN 0.341 nan 8.250 nan 0.000 0.466 245 N N 0.317 118.979 118.700 -0.065 0.000 2.214 245 N HA 0.192 4.923 4.740 -0.015 0.000 0.214 245 N C 0.110 175.595 175.510 -0.041 0.000 1.132 245 N CA 0.256 53.276 53.050 -0.051 0.000 0.856 245 N CB 0.673 39.118 38.487 -0.071 0.000 1.020 245 N HN 0.117 nan 8.380 nan 0.000 0.509 246 I N 0.000 120.538 120.570 -0.054 0.000 2.984 246 I HA 0.000 4.161 4.170 -0.015 0.000 0.288 246 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 246 I CB 0.000 37.945 38.000 -0.092 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494