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 1wcw_1_A DATA FIRST_RESID 8 DATA SEQUENCE AVRVAYAGLR RKEAFKALAE KLGFTPLLFP VQATEKVPVP EYRDQVRALA DATA SEQUENCE QGVDLFLATT GVGVRDLLEA GKALGLDLEG PLAKAFRLAR GAKAARALKE DATA SEQUENCE AGLPPHAVGD GTSKSLLPLL PQGRGVAALQ LYGKPLPLLE NALAERGYRV DATA SEQUENCE LPLMPYRHLP DPEGILRLEE ALLRGEVDAL AFVAAIQVEF LFEGAKDPKA DATA SEQUENCE LREALNTRVK ALAVGRVTAD ALREWGVKPF YVDETERLGS LLQGFKRALQ DATA SEQUENCE KEVA 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.643 177.584 0.098 0.000 1.274 8 A CA 0.000 52.058 52.037 0.035 0.000 0.836 8 A CB 0.000 19.022 19.000 0.037 0.000 0.831 9 V N 1.846 121.857 119.914 0.163 0.000 2.521 9 V HA 0.305 4.421 4.120 -0.007 0.000 0.286 9 V C 0.420 176.712 176.094 0.329 0.000 1.034 9 V CA 0.252 62.721 62.300 0.282 0.000 1.045 9 V CB 0.585 32.682 31.823 0.457 0.000 0.974 9 V HN 0.765 nan 8.190 nan 0.000 0.480 10 R N 3.756 124.382 120.500 0.210 0.000 2.207 10 R HA 0.576 4.912 4.340 -0.007 0.000 0.334 10 R C -0.968 175.410 176.300 0.129 0.000 1.013 10 R CA -0.218 55.979 56.100 0.162 0.000 0.858 10 R CB 1.357 31.729 30.300 0.119 0.000 1.094 10 R HN 0.514 nan 8.270 nan 0.000 0.457 11 V N 2.637 122.623 119.914 0.119 0.000 2.407 11 V HA 0.644 4.760 4.120 -0.007 0.000 0.291 11 V C 0.001 176.218 176.094 0.204 0.000 1.018 11 V CA -1.132 61.212 62.300 0.074 0.000 0.842 11 V CB 1.646 33.430 31.823 -0.064 0.000 0.996 11 V HN 0.876 nan 8.190 nan 0.000 0.426 12 A N 4.431 127.308 122.820 0.095 0.000 2.316 12 A HA 0.738 5.054 4.320 -0.007 0.000 0.284 12 A C -1.127 176.375 177.584 -0.138 0.000 1.115 12 A CA -0.359 51.735 52.037 0.096 0.000 0.812 12 A CB 0.580 19.648 19.000 0.113 0.000 1.064 12 A HN 0.915 nan 8.150 nan 0.000 0.489 13 Y N 1.447 121.475 120.300 -0.454 0.000 2.331 13 Y HA 0.487 5.035 4.550 -0.004 0.000 0.334 13 Y C 0.668 176.306 175.900 -0.436 0.000 0.960 13 Y CA -0.268 57.363 58.100 -0.781 0.000 1.130 13 Y CB 1.863 39.430 38.460 -1.489 0.000 1.164 13 Y HN 0.685 nan 8.280 nan 0.000 0.458 14 A N 4.080 126.415 122.820 -0.808 0.000 2.275 14 A HA 0.327 4.643 4.320 -0.007 0.000 0.212 14 A C 1.027 178.263 177.584 -0.579 0.000 1.201 14 A CA 0.493 52.189 52.037 -0.567 0.000 0.843 14 A CB -0.608 18.036 19.000 -0.594 0.000 0.873 14 A HN 0.857 nan 8.150 nan 0.000 0.492 15 G N -1.539 106.596 108.800 -1.108 0.000 2.562 15 G HA2 0.414 4.370 3.960 -0.007 0.000 0.275 15 G HA3 0.414 4.370 3.960 -0.007 0.000 0.275 15 G C 0.430 175.206 174.900 -0.206 0.000 1.196 15 G CA -0.125 44.558 45.100 -0.696 0.000 0.908 15 G HN 0.292 nan 8.290 nan 0.000 0.524 16 L N -0.561 120.638 121.223 -0.040 0.000 2.515 16 L HA 0.321 4.657 4.340 -0.007 0.000 0.202 16 L C 2.625 179.556 176.870 0.101 0.000 1.056 16 L CA 0.598 55.466 54.840 0.047 0.000 0.847 16 L CB -0.252 41.829 42.059 0.037 0.000 1.131 16 L HN 0.375 nan 8.230 nan 0.000 0.484 17 R N 0.406 120.966 120.500 0.099 0.000 2.073 17 R HA 0.044 4.380 4.340 -0.007 0.000 0.234 17 R C 1.317 177.679 176.300 0.104 0.000 1.134 17 R CA 1.376 57.531 56.100 0.093 0.000 0.952 17 R CB -0.672 29.672 30.300 0.074 0.000 0.850 17 R HN 0.219 nan 8.270 nan 0.000 0.433 18 R N 0.691 121.285 120.500 0.158 0.000 2.696 18 R HA 0.231 4.567 4.340 -0.007 0.000 0.355 18 R C 0.756 177.077 176.300 0.035 0.000 1.138 18 R CA -0.145 56.017 56.100 0.104 0.000 1.059 18 R CB 0.349 30.713 30.300 0.108 0.000 1.380 18 R HN 0.153 nan 8.270 nan 0.000 0.578 19 K N 1.068 121.522 120.400 0.090 0.000 2.032 19 K HA -0.232 4.084 4.320 -0.007 0.000 0.209 19 K C 1.690 178.291 176.600 0.002 0.000 1.048 19 K CA 1.533 57.839 56.287 0.030 0.000 0.927 19 K CB 0.129 32.682 32.500 0.088 0.000 0.712 19 K HN 0.247 nan 8.250 nan 0.000 0.441 20 E N 0.409 120.614 120.200 0.009 0.000 2.110 20 E HA -0.177 4.169 4.350 -0.007 0.000 0.193 20 E C 1.921 178.505 176.600 -0.026 0.000 0.988 20 E CA 0.974 57.371 56.400 -0.004 0.000 0.804 20 E CB 0.010 29.710 29.700 0.000 0.000 0.745 20 E HN 0.347 nan 8.360 nan 0.000 0.458 21 A N 0.479 123.283 122.820 -0.026 0.000 1.898 21 A HA -0.149 4.167 4.320 -0.007 0.000 0.216 21 A C 1.955 179.491 177.584 -0.081 0.000 1.181 21 A CA 1.062 53.076 52.037 -0.039 0.000 0.620 21 A CB -0.802 18.189 19.000 -0.014 0.000 0.819 21 A HN 0.492 nan 8.150 nan 0.000 0.442 22 F N 0.957 120.734 119.950 -0.289 0.000 2.095 22 F HA -0.201 4.324 4.527 -0.003 0.000 0.298 22 F C 2.201 177.864 175.800 -0.229 0.000 1.104 22 F CA 2.391 60.151 58.000 -0.400 0.000 1.232 22 F CB -0.182 38.244 39.000 -0.958 0.000 0.987 22 F HN 0.225 nan 8.300 nan 0.000 0.475 23 K N 0.334 120.628 120.400 -0.177 0.000 2.026 23 K HA -0.167 4.149 4.320 -0.007 0.000 0.208 23 K C 2.250 178.727 176.600 -0.206 0.000 1.048 23 K CA 1.345 57.518 56.287 -0.190 0.000 0.929 23 K CB -0.534 31.947 32.500 -0.032 0.000 0.713 23 K HN 0.336 nan 8.250 nan 0.000 0.439 24 A N 1.611 124.347 122.820 -0.140 0.000 1.877 24 A HA -0.157 4.159 4.320 -0.007 0.000 0.216 24 A C 2.109 179.620 177.584 -0.122 0.000 1.186 24 A CA 1.181 53.155 52.037 -0.105 0.000 0.620 24 A CB -0.647 18.313 19.000 -0.068 0.000 0.822 24 A HN 0.364 nan 8.150 nan 0.000 0.443 25 L N -0.496 120.633 121.223 -0.156 0.000 2.056 25 L HA -0.102 4.234 4.340 -0.007 0.000 0.207 25 L C 2.894 179.678 176.870 -0.143 0.000 1.078 25 L CA 2.219 56.982 54.840 -0.128 0.000 0.749 25 L CB -1.487 40.500 42.059 -0.121 0.000 0.901 25 L HN 0.435 nan 8.230 nan 0.000 0.433 26 A N -0.433 122.199 122.820 -0.313 0.000 1.908 26 A HA -0.241 4.075 4.320 -0.007 0.000 0.218 26 A C 2.106 179.675 177.584 -0.026 0.000 1.181 26 A CA 1.762 53.678 52.037 -0.201 0.000 0.627 26 A CB -0.480 18.156 19.000 -0.607 0.000 0.818 26 A HN 0.554 nan 8.150 nan 0.000 0.445 27 E N -0.213 119.934 120.200 -0.089 0.000 2.077 27 E HA -0.194 4.152 4.350 -0.007 0.000 0.193 27 E C 2.012 178.584 176.600 -0.047 0.000 0.989 27 E CA 1.400 57.771 56.400 -0.048 0.000 0.800 27 E CB -0.167 29.499 29.700 -0.056 0.000 0.746 27 E HN 0.584 nan 8.360 nan 0.000 0.452 28 K N 0.392 120.760 120.400 -0.053 0.000 2.209 28 K HA -0.075 4.241 4.320 -0.007 0.000 0.204 28 K C 1.786 178.350 176.600 -0.060 0.000 1.048 28 K CA 0.721 56.978 56.287 -0.050 0.000 0.940 28 K CB 0.038 32.512 32.500 -0.043 0.000 0.729 28 K HN 0.157 nan 8.250 nan 0.000 0.451 29 L N -0.389 120.803 121.223 -0.052 0.000 2.592 29 L HA 0.118 4.454 4.340 -0.007 0.000 0.227 29 L C 1.014 177.708 176.870 -0.294 0.000 1.127 29 L CA 0.236 55.007 54.840 -0.116 0.000 0.884 29 L CB 0.153 42.221 42.059 0.015 0.000 1.065 29 L HN 0.411 nan 8.230 nan 0.000 0.457 30 G N -0.279 108.400 108.800 -0.201 0.000 2.157 30 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.248 30 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.248 30 G C 0.111 174.873 174.900 -0.230 0.000 0.979 30 G CA -0.386 44.572 45.100 -0.238 0.000 0.650 30 G HN 0.212 nan 8.290 nan 0.000 0.529 31 F N 0.673 120.595 119.950 -0.045 0.000 2.378 31 F HA 0.602 5.125 4.527 -0.007 0.000 0.325 31 F C 1.066 176.848 175.800 -0.031 0.000 1.097 31 F CA -0.408 57.580 58.000 -0.021 0.000 1.079 31 F CB 1.507 40.499 39.000 -0.012 0.000 1.240 31 F HN -0.088 nan 8.300 nan 0.000 0.519 32 T N 4.102 118.792 114.554 0.228 0.000 2.738 32 T HA 0.272 4.618 4.350 -0.007 0.000 0.298 32 T C -2.565 172.209 174.700 0.124 0.000 0.962 32 T CA -1.322 60.852 62.100 0.123 0.000 0.972 32 T CB 0.684 69.615 68.868 0.104 0.000 0.928 32 T HN 0.180 nan 8.240 nan 0.000 0.474 33 P HA 0.487 nan 4.420 nan 0.000 0.288 33 P C -1.022 176.374 177.300 0.161 0.000 1.267 33 P CA -0.607 62.580 63.100 0.144 0.000 0.815 33 P CB 1.165 32.862 31.700 -0.005 0.000 0.989 34 L N 3.165 124.519 121.223 0.217 0.000 2.386 34 L HA 0.509 4.844 4.340 -0.007 0.000 0.271 34 L C -0.041 176.805 176.870 -0.039 0.000 0.993 34 L CA -0.936 53.925 54.840 0.035 0.000 0.819 34 L CB 2.014 44.141 42.059 0.112 0.000 1.294 34 L HN 0.172 nan 8.230 nan 0.000 0.414 35 L N 3.391 124.445 121.223 -0.281 0.000 2.280 35 L HA 0.448 4.784 4.340 -0.007 0.000 0.287 35 L C -1.081 175.495 176.870 -0.490 0.000 1.023 35 L CA -0.060 54.649 54.840 -0.219 0.000 0.819 35 L CB 0.903 42.900 42.059 -0.104 0.000 1.212 35 L HN 0.489 nan 8.230 nan 0.000 0.420 36 F N 4.246 124.154 119.950 -0.069 0.000 2.622 36 F HA 0.305 4.828 4.527 -0.006 0.000 0.338 36 F C -2.017 173.703 175.800 -0.133 0.000 1.334 36 F CA -1.896 56.044 58.000 -0.099 0.000 1.179 36 F CB 1.087 40.011 39.000 -0.127 0.000 1.471 36 F HN 0.285 nan 8.300 nan 0.000 0.576 37 P HA 0.013 nan 4.420 nan 0.000 0.268 37 P C 0.594 177.896 177.300 0.003 0.000 1.205 37 P CA 0.209 63.295 63.100 -0.022 0.000 0.771 37 P CB 1.893 33.589 31.700 -0.006 0.000 0.858 38 V N -0.852 119.062 119.914 -0.001 0.000 3.528 38 V HA 0.180 4.296 4.120 -0.007 0.000 0.294 38 V C 0.518 176.651 176.094 0.066 0.000 1.404 38 V CA 0.287 62.607 62.300 0.034 0.000 1.065 38 V CB -0.669 31.196 31.823 0.071 0.000 0.904 38 V HN 0.651 nan 8.190 nan 0.000 0.435 39 Q N 0.647 120.492 119.800 0.075 0.000 2.484 39 Q HA 0.884 5.220 4.340 -0.007 0.000 0.285 39 Q C -1.136 174.902 176.000 0.064 0.000 1.097 39 Q CA -0.451 55.412 55.803 0.100 0.000 0.802 39 Q CB 2.677 31.591 28.738 0.295 0.000 1.444 39 Q HN 0.382 nan 8.270 nan 0.000 0.429 40 A N 0.885 123.750 122.820 0.076 0.000 2.413 40 A HA 0.841 5.157 4.320 -0.007 0.000 0.307 40 A C -1.026 176.676 177.584 0.197 0.000 1.087 40 A CA -0.589 51.502 52.037 0.091 0.000 0.750 40 A CB 2.321 21.340 19.000 0.032 0.000 1.296 40 A HN 0.684 nan 8.150 nan 0.000 0.423 41 T N 1.524 116.193 114.554 0.193 0.000 2.916 41 T HA 0.609 4.955 4.350 -0.007 0.000 0.298 41 T C -1.100 173.687 174.700 0.146 0.000 1.031 41 T CA -0.473 61.777 62.100 0.250 0.000 0.993 41 T CB 1.367 70.429 68.868 0.324 0.000 1.045 41 T HN 0.788 nan 8.240 nan 0.000 0.454 42 E N 1.492 121.774 120.200 0.137 0.000 2.308 42 E HA 0.537 4.883 4.350 -0.007 0.000 0.275 42 E C -1.136 175.536 176.600 0.120 0.000 0.890 42 E CA -1.314 55.147 56.400 0.101 0.000 0.754 42 E CB 1.431 31.175 29.700 0.074 0.000 1.207 42 E HN 0.046 nan 8.360 nan 0.000 0.426 43 K N 1.666 122.128 120.400 0.104 0.000 2.270 43 K HA 0.258 4.574 4.320 -0.007 0.000 0.276 43 K C -0.287 176.383 176.600 0.117 0.000 1.023 43 K CA -0.618 55.745 56.287 0.127 0.000 0.955 43 K CB 1.572 34.131 32.500 0.099 0.000 0.975 43 K HN 0.412 nan 8.250 nan 0.000 0.471 44 V N 5.382 125.373 119.914 0.128 0.000 2.461 44 V HA 0.132 4.248 4.120 -0.007 0.000 0.275 44 V C -2.023 174.217 176.094 0.244 0.000 1.047 44 V CA -1.865 60.516 62.300 0.135 0.000 0.955 44 V CB 1.000 32.847 31.823 0.041 0.000 0.988 44 V HN 0.585 nan 8.190 nan 0.000 0.471 45 P HA 0.062 nan 4.420 nan 0.000 0.265 45 P C 1.029 178.427 177.300 0.164 0.000 1.193 45 P CA 0.059 63.244 63.100 0.141 0.000 0.765 45 P CB 0.702 32.452 31.700 0.085 0.000 0.823 46 V N 5.959 125.905 119.914 0.054 0.000 2.324 46 V HA -0.191 3.925 4.120 -0.007 0.000 0.250 46 V C -0.722 175.215 176.094 -0.261 0.000 1.060 46 V CA 2.292 64.475 62.300 -0.194 0.000 1.042 46 V CB -2.034 29.697 31.823 -0.153 0.000 0.650 46 V HN 0.673 nan 8.190 nan 0.000 0.450 47 P HA -0.140 nan 4.420 nan 0.000 0.219 47 P C 1.467 178.745 177.300 -0.036 0.000 1.146 47 P CA 1.179 64.234 63.100 -0.075 0.000 0.808 47 P CB -0.047 31.636 31.700 -0.028 0.000 0.779 48 E N -1.614 118.608 120.200 0.037 0.000 2.347 48 E HA -0.143 4.203 4.350 -0.007 0.000 0.196 48 E C 0.611 177.319 176.600 0.180 0.000 1.008 48 E CA 0.840 57.305 56.400 0.109 0.000 0.852 48 E CB -0.220 29.567 29.700 0.145 0.000 0.783 48 E HN 0.552 nan 8.360 nan 0.000 0.505 49 Y N -1.391 118.921 120.300 0.019 0.000 2.719 49 Y HA 0.343 4.889 4.550 -0.007 0.000 0.251 49 Y C 1.453 177.365 175.900 0.021 0.000 1.159 49 Y CA -0.849 57.263 58.100 0.019 0.000 1.166 49 Y CB -0.489 37.984 38.460 0.022 0.000 1.219 49 Y HN -0.163 nan 8.280 nan 0.000 0.551 50 R N 0.998 121.390 120.500 -0.180 0.000 2.117 50 R HA -0.205 4.131 4.340 -0.007 0.000 0.243 50 R C 0.745 177.013 176.300 -0.053 0.000 1.143 50 R CA 2.236 58.235 56.100 -0.169 0.000 0.968 50 R CB -0.771 29.453 30.300 -0.127 0.000 0.863 50 R HN 0.475 nan 8.270 nan 0.000 0.444 51 D N 0.879 121.278 120.400 -0.001 0.000 2.117 51 D HA -0.196 4.440 4.640 -0.007 0.000 0.197 51 D C 1.785 178.113 176.300 0.046 0.000 0.987 51 D CA 0.971 54.984 54.000 0.023 0.000 0.829 51 D CB -0.299 40.522 40.800 0.034 0.000 0.961 51 D HN 0.343 nan 8.370 nan 0.000 0.460 52 Q N 0.700 120.552 119.800 0.086 0.000 2.123 52 Q HA -0.020 4.316 4.340 -0.007 0.000 0.199 52 Q C 2.800 178.866 176.000 0.110 0.000 0.966 52 Q CA 0.459 56.331 55.803 0.115 0.000 0.845 52 Q CB -0.583 28.263 28.738 0.179 0.000 0.907 52 Q HN 0.299 nan 8.270 nan 0.000 0.439 53 V N 1.210 121.180 119.914 0.093 0.000 2.358 53 V HA -0.216 3.900 4.120 -0.007 0.000 0.246 53 V C 2.372 178.481 176.094 0.025 0.000 1.047 53 V CA 1.622 63.957 62.300 0.058 0.000 1.035 53 V CB -0.510 31.302 31.823 -0.019 0.000 0.658 53 V HN 0.283 nan 8.190 nan 0.000 0.452 54 R N 0.320 120.825 120.500 0.009 0.000 2.096 54 R HA -0.121 4.215 4.340 -0.007 0.000 0.235 54 R C 2.464 178.776 176.300 0.021 0.000 1.127 54 R CA 1.477 57.581 56.100 0.007 0.000 0.968 54 R CB -0.603 29.697 30.300 0.001 0.000 0.861 54 R HN 0.539 nan 8.270 nan 0.000 0.440 55 A N 1.318 124.159 122.820 0.034 0.000 1.877 55 A HA -0.167 4.149 4.320 -0.007 0.000 0.216 55 A C 2.094 179.707 177.584 0.047 0.000 1.186 55 A CA 1.143 53.205 52.037 0.041 0.000 0.620 55 A CB -0.514 18.516 19.000 0.051 0.000 0.822 55 A HN 0.257 nan 8.150 nan 0.000 0.443 56 L N -0.087 121.171 121.223 0.057 0.000 2.079 56 L HA -0.083 4.253 4.340 -0.007 0.000 0.210 56 L C 2.515 179.401 176.870 0.026 0.000 1.081 56 L CA 2.240 57.113 54.840 0.056 0.000 0.752 56 L CB -0.683 41.417 42.059 0.068 0.000 0.896 56 L HN 0.326 nan 8.230 nan 0.000 0.433 57 A N -1.421 121.408 122.820 0.015 0.000 2.121 57 A HA -0.141 4.175 4.320 -0.007 0.000 0.218 57 A C 1.967 179.556 177.584 0.008 0.000 1.154 57 A CA 1.104 53.142 52.037 0.002 0.000 0.679 57 A CB -0.428 18.570 19.000 -0.003 0.000 0.795 57 A HN 0.613 nan 8.150 nan 0.000 0.458 58 Q N -0.688 119.123 119.800 0.018 0.000 2.451 58 Q HA 0.240 4.576 4.340 -0.007 0.000 0.206 58 Q C 0.789 176.805 176.000 0.027 0.000 0.947 58 Q CA 0.793 56.608 55.803 0.021 0.000 0.937 58 Q CB -0.250 28.503 28.738 0.025 0.000 1.025 58 Q HN 0.900 nan 8.270 nan 0.000 0.511 59 G N 0.238 109.056 108.800 0.030 0.000 2.784 59 G HA2 0.004 3.960 3.960 -0.007 0.000 0.686 59 G HA3 0.004 3.960 3.960 -0.007 0.000 0.686 59 G C -0.633 174.301 174.900 0.057 0.000 1.156 59 G CA -0.404 44.720 45.100 0.039 0.000 0.757 59 G HN 0.383 nan 8.290 nan 0.000 0.642 60 V N -1.589 118.368 119.914 0.072 0.000 3.159 60 V HA 0.838 4.954 4.120 -0.007 0.000 0.308 60 V C 0.428 176.587 176.094 0.108 0.000 1.190 60 V CA -0.095 62.262 62.300 0.094 0.000 1.037 60 V CB 2.207 34.097 31.823 0.113 0.000 1.060 60 V HN 0.648 nan 8.190 nan 0.000 0.437 61 D N 0.531 121.003 120.400 0.120 0.000 2.271 61 D HA 0.238 4.874 4.640 -0.007 0.000 0.206 61 D C 0.156 176.535 176.300 0.132 0.000 0.967 61 D CA 1.177 55.262 54.000 0.142 0.000 0.867 61 D CB 1.380 42.311 40.800 0.218 0.000 0.960 61 D HN 0.492 nan 8.370 nan 0.000 0.509 62 L N -0.155 121.100 121.223 0.053 0.000 2.445 62 L HA 0.451 4.787 4.340 -0.007 0.000 0.262 62 L C -1.938 174.993 176.870 0.101 0.000 0.974 62 L CA -0.861 54.006 54.840 0.045 0.000 0.822 62 L CB 2.720 44.623 42.059 -0.260 0.000 1.339 62 L HN -0.273 nan 8.230 nan 0.000 0.409 63 F N 5.355 125.306 119.950 0.001 0.000 2.507 63 F HA 0.572 5.094 4.527 -0.007 0.000 0.328 63 F C -1.729 174.061 175.800 -0.016 0.000 1.136 63 F CA -0.587 57.407 58.000 -0.010 0.000 0.930 63 F CB 1.603 40.606 39.000 0.006 0.000 1.166 63 F HN 0.342 nan 8.300 nan 0.000 0.436 64 L N 6.475 127.254 121.223 -0.740 0.000 2.316 64 L HA 0.794 5.130 4.340 -0.007 0.000 0.280 64 L C -0.808 175.603 176.870 -0.765 0.000 1.006 64 L CA -0.518 53.991 54.840 -0.551 0.000 0.836 64 L CB 1.003 42.887 42.059 -0.292 0.000 1.221 64 L HN 0.830 nan 8.230 nan 0.000 0.418 65 A N 2.353 124.845 122.820 -0.547 0.000 2.290 65 A HA 0.530 4.846 4.320 -0.007 0.000 0.310 65 A C 0.814 178.338 177.584 -0.100 0.000 1.202 65 A CA 0.058 51.921 52.037 -0.290 0.000 0.837 65 A CB 0.925 19.916 19.000 -0.014 0.000 1.139 65 A HN 0.826 nan 8.150 nan 0.000 0.509 66 T N -1.428 113.119 114.554 -0.012 0.000 3.000 66 T HA 0.264 4.610 4.350 -0.007 0.000 0.248 66 T C 0.715 175.462 174.700 0.077 0.000 1.034 66 T CA 0.979 63.122 62.100 0.072 0.000 1.060 66 T CB -0.318 68.677 68.868 0.211 0.000 0.983 66 T HN 1.144 nan 8.240 nan 0.000 0.482 67 T N -2.163 112.451 114.554 0.100 0.000 2.903 67 T HA 0.672 5.018 4.350 -0.007 0.000 0.299 67 T C 1.298 176.056 174.700 0.096 0.000 1.093 67 T CA -0.202 61.945 62.100 0.079 0.000 1.002 67 T CB 1.517 70.448 68.868 0.104 0.000 1.127 67 T HN 0.036 nan 8.240 nan 0.000 0.488 68 G N 0.601 109.434 108.800 0.057 0.000 2.402 68 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.216 68 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.216 68 G C 1.363 176.293 174.900 0.049 0.000 1.162 68 G CA 0.901 46.030 45.100 0.049 0.000 0.777 68 G HN 0.680 nan 8.290 nan 0.000 0.539 69 V N 1.653 121.578 119.914 0.019 0.000 2.332 69 V HA -0.128 3.988 4.120 -0.007 0.000 0.248 69 V C 3.121 179.245 176.094 0.051 0.000 1.055 69 V CA 2.128 64.391 62.300 -0.062 0.000 1.038 69 V CB -1.043 30.603 31.823 -0.294 0.000 0.651 69 V HN 0.443 nan 8.190 nan 0.000 0.450 70 G N -0.564 108.389 108.800 0.256 0.000 2.402 70 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.216 70 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.216 70 G C 1.668 176.709 174.900 0.235 0.000 1.162 70 G CA 1.105 46.422 45.100 0.362 0.000 0.777 70 G HN 0.379 nan 8.290 nan 0.000 0.539 71 V N 0.755 120.788 119.914 0.198 0.000 2.295 71 V HA -0.200 3.916 4.120 -0.007 0.000 0.246 71 V C 2.962 179.128 176.094 0.120 0.000 1.049 71 V CA 2.126 64.540 62.300 0.190 0.000 1.024 71 V CB -0.477 31.444 31.823 0.163 0.000 0.648 71 V HN 0.325 nan 8.190 nan 0.000 0.447 72 R N -0.167 120.384 120.500 0.084 0.000 2.081 72 R HA -0.158 4.178 4.340 -0.007 0.000 0.235 72 R C 2.091 178.431 176.300 0.066 0.000 1.131 72 R CA 1.751 57.883 56.100 0.052 0.000 0.960 72 R CB -0.514 29.801 30.300 0.024 0.000 0.856 72 R HN 0.508 nan 8.270 nan 0.000 0.436 73 D N 0.831 121.285 120.400 0.090 0.000 2.117 73 D HA -0.151 4.485 4.640 -0.007 0.000 0.197 73 D C 1.816 178.216 176.300 0.167 0.000 0.987 73 D CA 0.829 54.903 54.000 0.123 0.000 0.829 73 D CB -0.200 40.697 40.800 0.161 0.000 0.961 73 D HN 0.035 nan 8.370 nan 0.000 0.460 74 L N 0.513 121.845 121.223 0.182 0.000 2.046 74 L HA -0.082 4.254 4.340 -0.007 0.000 0.208 74 L C 2.124 179.058 176.870 0.106 0.000 1.077 74 L CA 1.332 56.288 54.840 0.193 0.000 0.747 74 L CB -0.513 41.668 42.059 0.203 0.000 0.896 74 L HN 0.017 nan 8.230 nan 0.000 0.432 75 L N -0.774 120.486 121.223 0.061 0.000 2.046 75 L HA -0.221 4.115 4.340 -0.007 0.000 0.208 75 L C 2.499 179.383 176.870 0.024 0.000 1.077 75 L CA 1.484 56.334 54.840 0.017 0.000 0.747 75 L CB -0.581 41.478 42.059 0.001 0.000 0.896 75 L HN 0.351 nan 8.230 nan 0.000 0.432 76 E N 0.029 120.253 120.200 0.041 0.000 2.110 76 E HA -0.212 4.134 4.350 -0.007 0.000 0.193 76 E C 2.304 178.921 176.600 0.030 0.000 0.988 76 E CA 1.087 57.507 56.400 0.033 0.000 0.804 76 E CB -0.151 29.574 29.700 0.043 0.000 0.745 76 E HN 0.507 nan 8.360 nan 0.000 0.458 77 A N 1.123 123.975 122.820 0.054 0.000 1.933 77 A HA -0.098 4.218 4.320 -0.007 0.000 0.218 77 A C 2.420 179.986 177.584 -0.029 0.000 1.175 77 A CA 1.637 53.679 52.037 0.007 0.000 0.628 77 A CB -1.094 17.928 19.000 0.038 0.000 0.814 77 A HN 0.365 nan 8.150 nan 0.000 0.444 78 G N -0.234 108.563 108.800 -0.006 0.000 2.440 78 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.218 78 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.218 78 G C 1.684 176.571 174.900 -0.023 0.000 1.154 78 G CA 1.156 46.243 45.100 -0.020 0.000 0.767 78 G HN 0.581 nan 8.290 nan 0.000 0.552 79 K N 0.504 120.895 120.400 -0.015 0.000 2.057 79 K HA 0.074 4.390 4.320 -0.007 0.000 0.207 79 K C 2.916 179.505 176.600 -0.018 0.000 1.049 79 K CA 0.994 57.272 56.287 -0.014 0.000 0.931 79 K CB -0.208 32.287 32.500 -0.008 0.000 0.714 79 K HN 0.264 nan 8.250 nan 0.000 0.440 80 A N 1.003 123.811 122.820 -0.021 0.000 2.015 80 A HA -0.070 4.246 4.320 -0.007 0.000 0.219 80 A C 1.881 179.443 177.584 -0.037 0.000 1.163 80 A CA 1.121 53.143 52.037 -0.026 0.000 0.646 80 A CB -0.366 18.618 19.000 -0.027 0.000 0.806 80 A HN 0.174 nan 8.150 nan 0.000 0.448 81 L N -1.170 120.025 121.223 -0.047 0.000 2.592 81 L HA 0.206 4.542 4.340 -0.007 0.000 0.227 81 L C 1.478 178.327 176.870 -0.034 0.000 1.127 81 L CA 0.439 55.248 54.840 -0.050 0.000 0.884 81 L CB -0.160 41.856 42.059 -0.071 0.000 1.065 81 L HN 0.546 nan 8.230 nan 0.000 0.457 82 G N 1.136 109.920 108.800 -0.027 0.000 2.225 82 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.264 82 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.264 82 G C -0.159 174.729 174.900 -0.020 0.000 1.060 82 G CA 0.006 45.094 45.100 -0.021 0.000 0.833 82 G HN 0.243 nan 8.290 nan 0.000 0.498 83 L N -0.364 120.846 121.223 -0.023 0.000 2.342 83 L HA 0.576 4.912 4.340 -0.007 0.000 0.271 83 L C -0.228 176.630 176.870 -0.021 0.000 1.008 83 L CA -1.151 53.676 54.840 -0.021 0.000 0.818 83 L CB 1.861 43.906 42.059 -0.023 0.000 1.296 83 L HN 0.169 nan 8.230 nan 0.000 0.427 84 D N 2.048 122.436 120.400 -0.019 0.000 2.380 84 D HA 0.283 4.919 4.640 -0.007 0.000 0.230 84 D C 0.351 176.633 176.300 -0.030 0.000 1.154 84 D CA -0.067 53.919 54.000 -0.022 0.000 0.859 84 D CB 0.968 41.758 40.800 -0.017 0.000 1.045 84 D HN 0.385 nan 8.370 nan 0.000 0.495 85 L N 2.677 123.874 121.223 -0.043 0.000 2.515 85 L HA 0.166 4.502 4.340 -0.007 0.000 0.223 85 L C 1.897 178.716 176.870 -0.086 0.000 1.079 85 L CA 0.049 54.849 54.840 -0.068 0.000 0.857 85 L CB 0.041 42.051 42.059 -0.081 0.000 1.050 85 L HN 0.431 nan 8.230 nan 0.000 0.476 86 E N 0.821 120.981 120.200 -0.066 0.000 2.110 86 E HA -0.143 4.203 4.350 -0.007 0.000 0.193 86 E C 2.182 178.751 176.600 -0.050 0.000 0.988 86 E CA 1.127 57.488 56.400 -0.066 0.000 0.804 86 E CB -0.156 29.516 29.700 -0.046 0.000 0.745 86 E HN 0.515 nan 8.360 nan 0.000 0.458 87 G N 2.135 110.915 108.800 -0.034 0.000 2.453 87 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.215 87 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.215 87 G C -0.806 174.085 174.900 -0.016 0.000 1.201 87 G CA 0.629 45.718 45.100 -0.019 0.000 0.784 87 G HN 0.225 nan 8.290 nan 0.000 0.545 88 P HA -0.042 nan 4.420 nan 0.000 0.215 88 P C 2.054 179.338 177.300 -0.026 0.000 1.153 88 P CA 0.751 63.842 63.100 -0.014 0.000 0.853 88 P CB -0.145 31.543 31.700 -0.020 0.000 0.788 89 L N -1.219 119.954 121.223 -0.084 0.000 2.131 89 L HA -0.139 4.197 4.340 -0.007 0.000 0.210 89 L C 2.447 179.293 176.870 -0.039 0.000 1.092 89 L CA 1.375 56.140 54.840 -0.126 0.000 0.759 89 L CB -1.068 40.830 42.059 -0.270 0.000 0.903 89 L HN -0.049 nan 8.230 nan 0.000 0.435 90 A N 0.104 122.911 122.820 -0.022 0.000 1.969 90 A HA -0.184 4.132 4.320 -0.007 0.000 0.218 90 A C 2.286 179.909 177.584 0.066 0.000 1.169 90 A CA 1.460 53.505 52.037 0.014 0.000 0.635 90 A CB -0.226 18.777 19.000 0.005 0.000 0.810 90 A HN 0.338 nan 8.150 nan 0.000 0.445 91 K N -0.291 120.145 120.400 0.059 0.000 2.243 91 K HA 0.254 4.570 4.320 -0.007 0.000 0.201 91 K C 0.959 177.631 176.600 0.120 0.000 1.051 91 K CA 0.387 56.723 56.287 0.082 0.000 0.970 91 K CB -0.152 32.382 32.500 0.058 0.000 0.755 91 K HN 0.445 nan 8.250 nan 0.000 0.465 92 A N 1.291 124.189 122.820 0.129 0.000 2.366 92 A HA 0.173 4.489 4.320 -0.007 0.000 0.249 92 A C -0.537 177.210 177.584 0.272 0.000 1.084 92 A CA -0.359 51.785 52.037 0.180 0.000 0.794 92 A CB -0.024 19.078 19.000 0.170 0.000 1.034 92 A HN 0.222 nan 8.150 nan 0.000 0.491 93 F N 1.361 121.373 119.950 0.102 0.000 2.472 93 F HA 0.416 4.939 4.527 -0.006 0.000 0.364 93 F C 0.690 176.646 175.800 0.260 0.000 1.090 93 F CA 0.067 58.118 58.000 0.085 0.000 1.188 93 F CB 0.501 39.484 39.000 -0.029 0.000 1.105 93 F HN 0.507 nan 8.300 nan 0.000 0.536 94 R N 7.322 127.849 120.500 0.046 0.000 2.387 94 R HA 0.578 4.913 4.340 -0.007 0.000 0.314 94 R C -1.321 174.858 176.300 -0.200 0.000 0.958 94 R CA -0.831 55.271 56.100 0.003 0.000 0.846 94 R CB 1.552 31.858 30.300 0.009 0.000 1.147 94 R HN 0.651 nan 8.270 nan 0.000 0.447 95 L N 1.940 123.101 121.223 -0.104 0.000 2.346 95 L HA 0.712 5.048 4.340 -0.007 0.000 0.274 95 L C -0.292 176.531 176.870 -0.077 0.000 1.007 95 L CA -0.933 53.848 54.840 -0.100 0.000 0.818 95 L CB 2.080 44.115 42.059 -0.039 0.000 1.284 95 L HN 0.657 nan 8.230 nan 0.000 0.424 96 A N 2.289 125.076 122.820 -0.055 0.000 2.331 96 A HA 0.473 4.789 4.320 -0.007 0.000 0.320 96 A C 0.660 178.228 177.584 -0.026 0.000 1.138 96 A CA -0.618 51.397 52.037 -0.037 0.000 0.790 96 A CB 1.432 20.421 19.000 -0.019 0.000 1.206 96 A HN 0.910 nan 8.150 nan 0.000 0.470 97 R N 1.729 122.216 120.500 -0.022 0.000 2.120 97 R HA 0.043 4.379 4.340 -0.007 0.000 0.234 97 R C 0.830 177.128 176.300 -0.004 0.000 1.123 97 R CA 1.774 57.869 56.100 -0.008 0.000 0.975 97 R CB 0.074 30.378 30.300 0.007 0.000 0.866 97 R HN 0.903 nan 8.270 nan 0.000 0.446 98 G N -2.940 105.858 108.800 -0.004 0.000 2.682 98 G HA2 0.438 4.394 3.960 -0.007 0.000 0.303 98 G HA3 0.438 4.394 3.960 -0.007 0.000 0.303 98 G C -0.073 174.825 174.900 -0.004 0.000 1.341 98 G CA -0.125 44.972 45.100 -0.005 0.000 0.784 98 G HN 0.098 nan 8.290 nan 0.000 0.497 99 A N -0.280 122.538 122.820 -0.004 0.000 1.940 99 A HA -0.010 4.306 4.320 -0.007 0.000 0.219 99 A C 2.146 179.730 177.584 -0.000 0.000 1.176 99 A CA 2.243 54.279 52.037 -0.003 0.000 0.631 99 A CB -0.448 18.551 19.000 -0.002 0.000 0.814 99 A HN 0.575 nan 8.150 nan 0.000 0.446 100 K N -0.412 119.989 120.400 0.000 0.000 2.057 100 K HA 0.011 4.327 4.320 -0.007 0.000 0.206 100 K C 2.312 178.920 176.600 0.013 0.000 1.050 100 K CA 1.081 57.371 56.287 0.004 0.000 0.935 100 K CB -0.307 32.193 32.500 0.001 0.000 0.715 100 K HN 0.425 nan 8.250 nan 0.000 0.439 101 A N 1.475 124.305 122.820 0.017 0.000 1.930 101 A HA -0.087 4.229 4.320 -0.007 0.000 0.217 101 A C 2.356 179.956 177.584 0.027 0.000 1.175 101 A CA 1.731 53.788 52.037 0.033 0.000 0.627 101 A CB -0.659 18.359 19.000 0.030 0.000 0.815 101 A HN 0.324 nan 8.150 nan 0.000 0.443 102 A N -0.015 122.810 122.820 0.008 0.000 1.902 102 A HA -0.168 4.148 4.320 -0.007 0.000 0.217 102 A C 2.239 179.821 177.584 -0.003 0.000 1.181 102 A CA 1.587 53.622 52.037 -0.004 0.000 0.623 102 A CB -0.429 18.562 19.000 -0.013 0.000 0.818 102 A HN 0.559 nan 8.150 nan 0.000 0.443 103 R N -0.522 119.979 120.500 0.001 0.000 2.075 103 R HA -0.011 4.325 4.340 -0.007 0.000 0.232 103 R C 2.471 178.773 176.300 0.004 0.000 1.126 103 R CA 1.143 57.243 56.100 -0.000 0.000 0.963 103 R CB -0.454 29.847 30.300 0.002 0.000 0.858 103 R HN 0.499 nan 8.270 nan 0.000 0.435 104 A N 1.195 124.024 122.820 0.015 0.000 1.902 104 A HA -0.124 4.192 4.320 -0.007 0.000 0.217 104 A C 2.154 179.749 177.584 0.019 0.000 1.181 104 A CA 1.141 53.190 52.037 0.021 0.000 0.623 104 A CB -0.510 18.513 19.000 0.038 0.000 0.818 104 A HN 0.175 nan 8.150 nan 0.000 0.443 105 L N -0.677 120.560 121.223 0.024 0.000 2.046 105 L HA -0.189 4.146 4.340 -0.007 0.000 0.208 105 L C 2.613 179.471 176.870 -0.020 0.000 1.077 105 L CA 1.368 56.214 54.840 0.010 0.000 0.747 105 L CB -0.388 41.683 42.059 0.020 0.000 0.896 105 L HN 0.282 nan 8.230 nan 0.000 0.432 106 K N 0.285 120.671 120.400 -0.023 0.000 2.057 106 K HA -0.196 4.120 4.320 -0.007 0.000 0.207 106 K C 1.906 178.493 176.600 -0.022 0.000 1.049 106 K CA 1.452 57.721 56.287 -0.030 0.000 0.931 106 K CB -0.241 32.244 32.500 -0.026 0.000 0.714 106 K HN 0.439 nan 8.250 nan 0.000 0.440 107 E N 0.259 120.451 120.200 -0.013 0.000 2.204 107 E HA -0.121 4.225 4.350 -0.007 0.000 0.195 107 E C 1.551 178.144 176.600 -0.013 0.000 0.990 107 E CA 0.844 57.238 56.400 -0.010 0.000 0.821 107 E CB 0.002 29.699 29.700 -0.004 0.000 0.750 107 E HN 0.272 nan 8.360 nan 0.000 0.477 108 A N 0.192 123.003 122.820 -0.016 0.000 2.251 108 A HA 0.274 4.590 4.320 -0.007 0.000 0.209 108 A C 1.587 179.153 177.584 -0.030 0.000 1.187 108 A CA 0.655 52.679 52.037 -0.022 0.000 0.823 108 A CB -0.208 18.776 19.000 -0.025 0.000 0.846 108 A HN 0.289 nan 8.150 nan 0.000 0.486 109 G N -1.044 107.737 108.800 -0.031 0.000 2.160 109 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.244 109 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.244 109 G C 0.075 174.946 174.900 -0.048 0.000 1.022 109 G CA 0.422 45.502 45.100 -0.035 0.000 0.741 109 G HN 0.636 nan 8.290 nan 0.000 0.508 110 L N 1.021 122.208 121.223 -0.060 0.000 2.783 110 L HA 0.282 4.618 4.340 -0.007 0.000 0.265 110 L C -1.906 174.897 176.870 -0.110 0.000 1.398 110 L CA -1.847 52.943 54.840 -0.084 0.000 0.802 110 L CB 1.299 43.308 42.059 -0.082 0.000 1.126 110 L HN -0.007 nan 8.230 nan 0.000 0.529 111 P HA 0.074 nan 4.420 nan 0.000 0.266 111 P C -2.492 174.654 177.300 -0.256 0.000 1.195 111 P CA -0.762 62.251 63.100 -0.145 0.000 0.768 111 P CB -0.140 31.488 31.700 -0.119 0.000 0.838 112 P HA 0.059 nan 4.420 nan 0.000 0.272 112 P C 0.751 177.838 177.300 -0.355 0.000 1.223 112 P CA 0.104 63.045 63.100 -0.265 0.000 0.784 112 P CB 0.547 32.169 31.700 -0.129 0.000 0.923 113 H N 0.577 119.475 119.070 -0.286 0.000 2.470 113 H HA 0.263 4.815 4.556 -0.006 0.000 0.289 113 H C 0.794 176.003 175.328 -0.197 0.000 1.033 113 H CA 0.907 56.774 56.048 -0.302 0.000 1.331 113 H CB 0.354 29.725 29.762 -0.653 0.000 1.414 113 H HN 0.520 nan 8.280 nan 0.000 0.545 114 A N 0.426 123.189 122.820 -0.096 0.000 2.606 114 A HA 0.563 4.879 4.320 -0.007 0.000 0.293 114 A C -1.288 176.280 177.584 -0.027 0.000 1.082 114 A CA -0.518 51.514 52.037 -0.008 0.000 0.685 114 A CB 1.806 20.852 19.000 0.078 0.000 1.284 114 A HN -0.035 nan 8.150 nan 0.000 0.408 115 V N 0.838 120.750 119.914 -0.003 0.000 2.686 115 V HA 0.705 4.821 4.120 -0.007 0.000 0.306 115 V C 0.850 176.947 176.094 0.005 0.000 1.065 115 V CA 0.023 62.318 62.300 -0.007 0.000 0.894 115 V CB 1.638 33.454 31.823 -0.011 0.000 1.004 115 V HN 1.452 nan 8.190 nan 0.000 0.424 116 G N 1.797 110.599 108.800 0.003 0.000 2.531 116 G HA2 0.421 4.377 3.960 -0.007 0.000 0.253 116 G HA3 0.421 4.377 3.960 -0.007 0.000 0.253 116 G C 0.066 174.966 174.900 0.001 0.000 1.439 116 G CA 0.411 45.514 45.100 0.006 0.000 1.056 116 G HN 0.834 nan 8.290 nan 0.000 0.555 117 D N -3.000 117.400 120.400 -0.001 0.000 2.501 117 D HA 0.317 4.953 4.640 -0.007 0.000 0.226 117 D C 1.266 177.561 176.300 -0.008 0.000 1.198 117 D CA 0.436 54.433 54.000 -0.005 0.000 0.830 117 D CB 0.040 40.836 40.800 -0.006 0.000 1.014 117 D HN 1.128 nan 8.370 nan 0.000 0.496 118 G N -0.030 108.767 108.800 -0.006 0.000 2.175 118 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.244 118 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.244 118 G C 0.359 175.257 174.900 -0.003 0.000 0.982 118 G CA 0.334 45.429 45.100 -0.007 0.000 0.641 118 G HN 0.898 nan 8.290 nan 0.000 0.527 119 T N -2.702 111.851 114.554 -0.003 0.000 2.908 119 T HA 0.739 5.085 4.350 -0.007 0.000 0.290 119 T C 1.205 175.906 174.700 0.001 0.000 1.034 119 T CA 0.645 62.744 62.100 -0.002 0.000 1.010 119 T CB 1.931 70.791 68.868 -0.012 0.000 1.068 119 T HN 0.219 nan 8.240 nan 0.000 0.481 120 S N 1.109 116.810 115.700 0.002 0.000 2.370 120 S HA -0.143 4.323 4.470 -0.007 0.000 0.226 120 S C 1.971 176.567 174.600 -0.006 0.000 1.033 120 S CA 1.730 59.929 58.200 -0.002 0.000 1.011 120 S CB -0.453 62.742 63.200 -0.008 0.000 0.852 120 S HN 0.924 nan 8.310 nan 0.000 0.457 121 K N 1.793 122.186 120.400 -0.011 0.000 2.147 121 K HA -0.056 4.260 4.320 -0.007 0.000 0.205 121 K C 2.047 178.644 176.600 -0.005 0.000 1.049 121 K CA 1.621 57.901 56.287 -0.012 0.000 0.936 121 K CB -0.541 31.947 32.500 -0.020 0.000 0.722 121 K HN 0.405 nan 8.250 nan 0.000 0.446 122 S N 1.222 116.920 115.700 -0.004 0.000 2.447 122 S HA -0.033 4.433 4.470 -0.007 0.000 0.233 122 S C 1.889 176.495 174.600 0.011 0.000 1.006 122 S CA 0.578 58.779 58.200 0.002 0.000 0.957 122 S CB -0.477 62.723 63.200 0.000 0.000 0.773 122 S HN 0.330 nan 8.310 nan 0.000 0.507 123 L N 0.541 121.770 121.223 0.011 0.000 2.418 123 L HA 0.158 4.494 4.340 -0.007 0.000 0.218 123 L C 2.262 179.149 176.870 0.030 0.000 1.125 123 L CA 0.253 55.106 54.840 0.021 0.000 0.835 123 L CB -0.546 41.520 42.059 0.013 0.000 0.953 123 L HN 0.302 nan 8.230 nan 0.000 0.454 124 L N 0.781 122.016 121.223 0.019 0.000 1.997 124 L HA -0.201 4.135 4.340 -0.007 0.000 0.216 124 L C -0.133 176.755 176.870 0.031 0.000 1.074 124 L CA 1.681 56.534 54.840 0.022 0.000 0.763 124 L CB -2.049 40.016 42.059 0.010 0.000 0.890 124 L HN 0.291 nan 8.230 nan 0.000 0.434 125 P HA -0.103 nan 4.420 nan 0.000 0.237 125 P C 1.384 178.716 177.300 0.054 0.000 1.178 125 P CA 1.231 64.351 63.100 0.033 0.000 0.766 125 P CB 0.146 31.862 31.700 0.026 0.000 0.876 126 L N -1.404 119.863 121.223 0.073 0.000 2.640 126 L HA 0.222 4.558 4.340 -0.007 0.000 0.230 126 L C 1.022 177.984 176.870 0.153 0.000 1.123 126 L CA -0.125 54.790 54.840 0.125 0.000 0.900 126 L CB -0.103 42.029 42.059 0.123 0.000 1.146 126 L HN -0.126 nan 8.230 nan 0.000 0.484 127 L N 2.562 123.845 121.223 0.100 0.000 2.261 127 L HA 0.339 4.675 4.340 -0.007 0.000 0.289 127 L C -2.275 174.647 176.870 0.086 0.000 1.059 127 L CA -1.717 53.187 54.840 0.106 0.000 0.816 127 L CB 0.715 42.827 42.059 0.088 0.000 1.191 127 L HN -0.204 nan 8.230 nan 0.000 0.431 128 P HA 0.150 nan 4.420 nan 0.000 0.284 128 P C -0.835 176.512 177.300 0.078 0.000 1.253 128 P CA -0.703 62.395 63.100 -0.002 0.000 0.800 128 P CB 0.790 32.370 31.700 -0.200 0.000 0.961 129 Q N 1.457 121.250 119.800 -0.012 0.000 2.274 129 Q HA 0.468 4.804 4.340 -0.007 0.000 0.280 129 Q C 0.222 176.142 176.000 -0.134 0.000 1.047 129 Q CA 0.904 56.664 55.803 -0.072 0.000 0.907 129 Q CB -0.192 28.502 28.738 -0.072 0.000 1.171 129 Q HN 0.715 nan 8.270 nan 0.000 0.381 130 G N 3.101 111.692 108.800 -0.349 0.000 2.815 130 G HA2 0.754 4.710 3.960 -0.007 0.000 0.305 130 G HA3 0.754 4.710 3.960 -0.007 0.000 0.305 130 G C -1.479 173.085 174.900 -0.561 0.000 1.277 130 G CA -0.990 43.867 45.100 -0.405 0.000 0.795 130 G HN 0.556 nan 8.290 nan 0.000 0.528 131 R N -1.432 118.840 120.500 -0.380 0.000 2.725 131 R HA 0.774 5.110 4.340 -0.007 0.000 0.277 131 R C 0.213 176.484 176.300 -0.049 0.000 0.987 131 R CA 0.172 56.136 56.100 -0.227 0.000 0.901 131 R CB 2.084 32.324 30.300 -0.099 0.000 1.207 131 R HN 1.845 nan 8.270 nan 0.000 0.463 132 G N 0.069 108.879 108.800 0.017 0.000 2.384 132 G HA2 -0.110 3.846 3.960 -0.007 0.000 0.200 132 G HA3 -0.110 3.846 3.960 -0.007 0.000 0.200 132 G C -1.517 173.532 174.900 0.250 0.000 1.205 132 G CA -0.582 44.603 45.100 0.142 0.000 1.116 132 G HN 0.473 nan 8.290 nan 0.000 0.547 133 V N 0.864 120.930 119.914 0.253 0.000 2.495 133 V HA 0.774 4.890 4.120 -0.007 0.000 0.298 133 V C 0.597 176.760 176.094 0.116 0.000 1.031 133 V CA 0.069 62.483 62.300 0.190 0.000 0.871 133 V CB 1.258 33.150 31.823 0.116 0.000 0.988 133 V HN 2.034 nan 8.190 nan 0.000 0.432 134 A N 3.686 126.526 122.820 0.034 0.000 2.291 134 A HA 0.869 5.185 4.320 -0.007 0.000 0.311 134 A C 0.096 177.660 177.584 -0.034 0.000 1.224 134 A CA -0.378 51.573 52.037 -0.145 0.000 0.821 134 A CB 1.008 19.788 19.000 -0.367 0.000 1.172 134 A HN 1.268 nan 8.150 nan 0.000 0.494 135 A N 2.305 125.137 122.820 0.020 0.000 2.320 135 A HA 0.606 4.922 4.320 -0.007 0.000 0.287 135 A C -0.597 176.939 177.584 -0.079 0.000 1.181 135 A CA -0.292 51.789 52.037 0.074 0.000 0.831 135 A CB 0.234 19.408 19.000 0.291 0.000 1.102 135 A HN 1.487 nan 8.150 nan 0.000 0.513 136 L N 2.397 123.564 121.223 -0.093 0.000 2.343 136 L HA 0.372 4.708 4.340 -0.007 0.000 0.278 136 L C -0.118 176.662 176.870 -0.150 0.000 0.996 136 L CA -0.178 54.552 54.840 -0.183 0.000 0.831 136 L CB 1.716 43.698 42.059 -0.128 0.000 1.232 136 L HN 0.767 nan 8.230 nan 0.000 0.413 137 Q N 5.452 125.122 119.800 -0.216 0.000 2.294 137 Q HA 0.421 4.757 4.340 -0.007 0.000 0.257 137 Q C -1.572 174.371 176.000 -0.094 0.000 0.955 137 Q CA -0.202 55.547 55.803 -0.090 0.000 0.936 137 Q CB 0.992 29.715 28.738 -0.026 0.000 1.188 137 Q HN 0.828 nan 8.270 nan 0.000 0.420 138 L N 3.884 125.021 121.223 -0.143 0.000 2.298 138 L HA 0.433 4.769 4.340 -0.007 0.000 0.268 138 L C -0.315 176.371 176.870 -0.307 0.000 1.010 138 L CA -0.913 53.763 54.840 -0.272 0.000 0.812 138 L CB 1.175 43.051 42.059 -0.305 0.000 1.331 138 L HN 0.719 nan 8.230 nan 0.000 0.450 139 Y N -1.782 118.297 120.300 -0.368 0.000 2.742 139 Y HA 0.587 5.133 4.550 -0.006 0.000 0.248 139 Y C 0.673 176.327 175.900 -0.410 0.000 1.132 139 Y CA -0.251 57.439 58.100 -0.683 0.000 1.142 139 Y CB 0.313 38.418 38.460 -0.592 0.000 1.222 139 Y HN 0.666 nan 8.280 nan 0.000 0.575 140 G N 0.678 109.273 108.800 -0.342 0.000 2.232 140 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.226 140 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.226 140 G C -0.063 174.783 174.900 -0.089 0.000 0.996 140 G CA -0.086 44.926 45.100 -0.147 0.000 0.626 140 G HN 0.378 nan 8.290 nan 0.000 0.509 141 K N 1.722 121.992 120.400 -0.216 0.000 2.182 141 K HA 0.675 4.991 4.320 -0.007 0.000 0.262 141 K C -2.422 174.048 176.600 -0.216 0.000 0.957 141 K CA -2.178 54.045 56.287 -0.106 0.000 0.842 141 K CB 1.497 33.983 32.500 -0.024 0.000 1.099 141 K HN 0.018 nan 8.250 nan 0.000 0.438 142 P HA 0.065 nan 4.420 nan 0.000 0.268 142 P C -0.900 176.326 177.300 -0.123 0.000 1.205 142 P CA 0.070 63.105 63.100 -0.109 0.000 0.771 142 P CB 0.422 32.094 31.700 -0.047 0.000 0.858 143 L N 4.813 125.958 121.223 -0.130 0.000 2.637 143 L HA 0.245 4.581 4.340 -0.007 0.000 0.241 143 L C -1.339 175.490 176.870 -0.068 0.000 1.398 143 L CA -1.316 53.462 54.840 -0.102 0.000 0.895 143 L CB 1.444 43.425 42.059 -0.129 0.000 1.183 143 L HN 0.306 nan 8.230 nan 0.000 0.497 144 P HA -0.204 nan 4.420 nan 0.000 0.218 144 P C 1.612 178.893 177.300 -0.031 0.000 1.149 144 P CA 1.053 64.130 63.100 -0.038 0.000 0.817 144 P CB 0.787 32.468 31.700 -0.031 0.000 0.785 145 L N -1.157 120.047 121.223 -0.032 0.000 2.046 145 L HA -0.147 4.189 4.340 -0.007 0.000 0.208 145 L C 2.478 179.335 176.870 -0.021 0.000 1.077 145 L CA 1.257 56.081 54.840 -0.026 0.000 0.747 145 L CB -0.733 41.309 42.059 -0.028 0.000 0.896 145 L HN -0.112 nan 8.230 nan 0.000 0.432 146 L N 0.042 121.249 121.223 -0.027 0.000 2.027 146 L HA -0.179 4.157 4.340 -0.007 0.000 0.206 146 L C 2.499 179.356 176.870 -0.022 0.000 1.074 146 L CA 1.730 56.555 54.840 -0.025 0.000 0.745 146 L CB -0.715 41.320 42.059 -0.040 0.000 0.898 146 L HN 0.282 nan 8.230 nan 0.000 0.433 147 E N -0.750 119.431 120.200 -0.031 0.000 2.110 147 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 147 E C 1.829 178.427 176.600 -0.003 0.000 0.988 147 E CA 1.101 57.488 56.400 -0.022 0.000 0.804 147 E CB -0.101 29.579 29.700 -0.033 0.000 0.745 147 E HN 0.550 nan 8.360 nan 0.000 0.458 148 N N 0.640 119.337 118.700 -0.006 0.000 2.171 148 N HA -0.092 4.644 4.740 -0.007 0.000 0.184 148 N C 1.806 177.323 175.510 0.013 0.000 1.021 148 N CA 1.071 54.121 53.050 0.001 0.000 0.854 148 N CB -0.166 38.317 38.487 -0.007 0.000 0.994 148 N HN 0.082 nan 8.380 nan 0.000 0.426 149 A N 1.516 124.344 122.820 0.012 0.000 1.933 149 A HA -0.056 4.259 4.320 -0.007 0.000 0.218 149 A C 2.397 180.019 177.584 0.062 0.000 1.175 149 A CA 0.874 52.927 52.037 0.027 0.000 0.628 149 A CB -0.720 18.292 19.000 0.021 0.000 0.814 149 A HN 0.187 nan 8.150 nan 0.000 0.444 150 L N -0.863 120.402 121.223 0.071 0.000 2.046 150 L HA -0.212 4.124 4.340 -0.007 0.000 0.208 150 L C 3.092 180.072 176.870 0.184 0.000 1.077 150 L CA 1.104 56.032 54.840 0.148 0.000 0.747 150 L CB -0.485 41.620 42.059 0.077 0.000 0.896 150 L HN 0.449 nan 8.230 nan 0.000 0.432 151 A N -0.290 122.586 122.820 0.094 0.000 1.898 151 A HA -0.204 4.112 4.320 -0.007 0.000 0.216 151 A C 2.151 179.753 177.584 0.030 0.000 1.181 151 A CA 1.481 53.555 52.037 0.062 0.000 0.620 151 A CB -0.401 18.618 19.000 0.033 0.000 0.819 151 A HN 0.433 nan 8.150 nan 0.000 0.442 152 E N -0.586 119.629 120.200 0.025 0.000 2.153 152 E HA -0.153 4.192 4.350 -0.007 0.000 0.194 152 E C 1.820 178.413 176.600 -0.012 0.000 0.988 152 E CA 0.677 57.079 56.400 0.003 0.000 0.811 152 E CB -0.089 29.613 29.700 0.005 0.000 0.746 152 E HN 0.280 nan 8.360 nan 0.000 0.466 153 R N -0.584 119.928 120.500 0.019 0.000 2.323 153 R HA 0.012 4.348 4.340 -0.007 0.000 0.198 153 R C 1.260 177.426 176.300 -0.225 0.000 0.988 153 R CA 0.858 56.946 56.100 -0.019 0.000 1.041 153 R CB 0.396 30.784 30.300 0.147 0.000 0.926 153 R HN 0.371 nan 8.270 nan 0.000 0.476 154 G N -0.507 108.167 108.800 -0.210 0.000 2.184 154 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.206 154 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.206 154 G C -0.287 174.388 174.900 -0.374 0.000 0.995 154 G CA -0.447 44.459 45.100 -0.325 0.000 0.651 154 G HN 0.292 nan 8.290 nan 0.000 0.511 155 Y N 0.273 120.572 120.300 -0.003 0.000 2.419 155 Y HA 0.690 5.236 4.550 -0.006 0.000 0.328 155 Y C 0.925 176.828 175.900 0.005 0.000 1.162 155 Y CA -0.932 57.171 58.100 0.005 0.000 1.174 155 Y CB 0.929 39.397 38.460 0.012 0.000 1.228 155 Y HN 0.165 nan 8.280 nan 0.000 0.473 156 R N 1.488 122.098 120.500 0.183 0.000 2.340 156 R HA 0.468 4.804 4.340 -0.007 0.000 0.300 156 R C -1.468 174.901 176.300 0.114 0.000 1.069 156 R CA -0.384 55.783 56.100 0.111 0.000 0.984 156 R CB 0.515 30.864 30.300 0.082 0.000 1.003 156 R HN 0.576 nan 8.270 nan 0.000 0.459 157 V N 6.397 126.356 119.914 0.074 0.000 2.461 157 V HA 0.170 4.286 4.120 -0.007 0.000 0.275 157 V C -0.234 175.880 176.094 0.035 0.000 1.047 157 V CA -0.578 61.748 62.300 0.043 0.000 0.955 157 V CB 1.197 33.033 31.823 0.021 0.000 0.988 157 V HN 0.586 nan 8.190 nan 0.000 0.471 158 L N 9.428 130.671 121.223 0.033 0.000 2.301 158 L HA 0.616 4.952 4.340 -0.007 0.000 0.278 158 L C -2.309 174.579 176.870 0.030 0.000 1.022 158 L CA -1.756 53.110 54.840 0.043 0.000 0.854 158 L CB 1.483 43.582 42.059 0.066 0.000 1.226 158 L HN 0.397 nan 8.230 nan 0.000 0.429 159 P HA 0.278 nan 4.420 nan 0.000 0.279 159 P C -1.315 175.989 177.300 0.007 0.000 1.239 159 P CA -0.207 62.884 63.100 -0.015 0.000 0.789 159 P CB 1.404 33.083 31.700 -0.035 0.000 0.933 160 L N 3.347 124.562 121.223 -0.014 0.000 2.446 160 L HA 0.513 4.849 4.340 -0.007 0.000 0.268 160 L C 0.196 176.982 176.870 -0.140 0.000 0.975 160 L CA -0.263 54.574 54.840 -0.006 0.000 0.848 160 L CB 1.992 44.120 42.059 0.115 0.000 1.225 160 L HN 0.317 nan 8.230 nan 0.000 0.410 161 M N 6.032 125.448 119.600 -0.307 0.000 2.006 161 M HA 0.378 4.854 4.480 -0.007 0.000 0.314 161 M C -2.017 173.901 176.300 -0.636 0.000 0.926 161 M CA -1.553 53.517 55.300 -0.383 0.000 0.906 161 M CB 1.828 34.252 32.600 -0.294 0.000 1.422 161 M HN 0.213 nan 8.290 nan 0.000 0.397 162 P HA 0.063 nan 4.420 nan 0.000 0.240 162 P C -0.972 176.314 177.300 -0.022 0.000 1.190 162 P CA 0.859 63.721 63.100 -0.397 0.000 0.781 162 P CB -0.013 31.705 31.700 0.030 0.000 0.931 163 Y N -2.228 117.975 120.300 -0.161 0.000 2.689 163 Y HA 0.705 5.252 4.550 -0.006 0.000 0.333 163 Y C -1.120 174.718 175.900 -0.104 0.000 1.208 163 Y CA -1.811 56.227 58.100 -0.103 0.000 1.055 163 Y CB 0.735 39.141 38.460 -0.090 0.000 1.304 163 Y HN -0.388 nan 8.280 nan 0.000 0.455 164 R N 0.845 121.310 120.500 -0.058 0.000 2.574 164 R HA 0.386 4.722 4.340 -0.007 0.000 0.288 164 R C -1.812 174.522 176.300 0.056 0.000 1.004 164 R CA -0.980 55.063 56.100 -0.096 0.000 0.895 164 R CB 1.938 32.226 30.300 -0.020 0.000 1.191 164 R HN 0.841 nan 8.270 nan 0.000 0.444 165 H N 2.399 121.614 119.070 0.241 0.000 2.527 165 H HA 0.418 4.969 4.556 -0.007 0.000 0.321 165 H C -0.348 175.179 175.328 0.331 0.000 1.087 165 H CA -0.365 55.890 56.048 0.346 0.000 1.337 165 H CB 1.105 31.134 29.762 0.444 0.000 1.440 165 H HN 0.134 nan 8.280 nan 0.000 0.490 166 L N 4.982 126.371 121.223 0.278 0.000 2.333 166 L HA 0.451 4.787 4.340 -0.007 0.000 0.263 166 L C -2.338 174.171 176.870 -0.602 0.000 1.014 166 L CA -2.411 52.375 54.840 -0.089 0.000 0.820 166 L CB 2.385 44.405 42.059 -0.064 0.000 1.352 166 L HN 0.503 nan 8.230 nan 0.000 0.421 167 P HA 0.014 nan 4.420 nan 0.000 0.274 167 P C -1.344 175.709 177.300 -0.411 0.000 1.231 167 P CA -0.125 62.323 63.100 -1.085 0.000 0.790 167 P CB 0.902 32.099 31.700 -0.837 0.000 0.951 168 D N 2.410 122.660 120.400 -0.250 0.000 2.485 168 D HA 0.210 4.846 4.640 -0.007 0.000 0.229 168 D C -1.748 174.488 176.300 -0.106 0.000 1.101 168 D CA -2.460 51.469 54.000 -0.120 0.000 0.906 168 D CB 0.614 41.380 40.800 -0.057 0.000 1.019 168 D HN 0.019 nan 8.370 nan 0.000 0.516 169 P HA -0.146 nan 4.420 nan 0.000 0.215 169 P C 0.821 178.087 177.300 -0.057 0.000 1.157 169 P CA 1.216 64.266 63.100 -0.083 0.000 0.874 169 P CB 0.521 32.178 31.700 -0.072 0.000 0.790 170 E N -0.569 119.607 120.200 -0.041 0.000 2.072 170 E HA -0.085 4.261 4.350 -0.007 0.000 0.191 170 E C 2.333 178.926 176.600 -0.012 0.000 0.985 170 E CA 1.550 57.936 56.400 -0.024 0.000 0.801 170 E CB -1.629 28.063 29.700 -0.013 0.000 0.750 170 E HN 0.227 nan 8.360 nan 0.000 0.452 171 G N 0.765 109.562 108.800 -0.006 0.000 2.440 171 G HA2 -0.245 3.710 3.960 -0.007 0.000 0.218 171 G HA3 -0.245 3.710 3.960 -0.007 0.000 0.218 171 G C 1.653 176.553 174.900 0.001 0.000 1.154 171 G CA 0.844 45.960 45.100 0.027 0.000 0.767 171 G HN 0.198 nan 8.290 nan 0.000 0.552 172 I N 0.320 120.865 120.570 -0.042 0.000 2.202 172 I HA -0.109 4.057 4.170 -0.007 0.000 0.242 172 I C 2.672 178.726 176.117 -0.106 0.000 1.091 172 I CA 0.669 61.922 61.300 -0.078 0.000 1.368 172 I CB -0.151 37.800 38.000 -0.082 0.000 1.058 172 I HN 0.117 nan 8.210 nan 0.000 0.410 173 L N -0.017 121.157 121.223 -0.082 0.000 2.083 173 L HA -0.181 4.155 4.340 -0.007 0.000 0.209 173 L C 2.729 179.541 176.870 -0.097 0.000 1.083 173 L CA 1.271 56.059 54.840 -0.087 0.000 0.752 173 L CB -0.575 41.448 42.059 -0.059 0.000 0.899 173 L HN 0.193 nan 8.230 nan 0.000 0.433 174 R N -0.378 120.083 120.500 -0.065 0.000 2.075 174 R HA -0.157 4.179 4.340 -0.007 0.000 0.232 174 R C 2.207 178.347 176.300 -0.267 0.000 1.126 174 R CA 1.099 57.164 56.100 -0.058 0.000 0.963 174 R CB -0.408 29.952 30.300 0.100 0.000 0.858 174 R HN 0.177 nan 8.270 nan 0.000 0.435 175 L N 1.614 122.637 121.223 -0.333 0.000 2.056 175 L HA -0.151 4.185 4.340 -0.007 0.000 0.207 175 L C 2.198 178.802 176.870 -0.443 0.000 1.078 175 L CA 1.845 56.308 54.840 -0.627 0.000 0.749 175 L CB -0.600 41.224 42.059 -0.392 0.000 0.901 175 L HN 0.161 nan 8.230 nan 0.000 0.433 176 E N -0.431 119.595 120.200 -0.289 0.000 2.085 176 E HA -0.285 4.061 4.350 -0.007 0.000 0.194 176 E C 1.931 178.405 176.600 -0.210 0.000 0.994 176 E CA 1.740 57.995 56.400 -0.241 0.000 0.801 176 E CB -0.103 29.477 29.700 -0.200 0.000 0.743 176 E HN 0.689 nan 8.360 nan 0.000 0.453 177 E N 0.136 120.221 120.200 -0.191 0.000 2.077 177 E HA -0.185 4.161 4.350 -0.007 0.000 0.193 177 E C 2.048 178.547 176.600 -0.168 0.000 0.989 177 E CA 1.005 57.319 56.400 -0.144 0.000 0.800 177 E CB -0.158 29.480 29.700 -0.103 0.000 0.746 177 E HN 0.373 nan 8.360 nan 0.000 0.452 178 A N 1.118 123.777 122.820 -0.269 0.000 1.902 178 A HA -0.161 4.155 4.320 -0.007 0.000 0.217 178 A C 2.197 179.653 177.584 -0.213 0.000 1.181 178 A CA 1.086 52.962 52.037 -0.269 0.000 0.623 178 A CB -0.642 18.032 19.000 -0.544 0.000 0.818 178 A HN 0.128 nan 8.150 nan 0.000 0.443 179 L N -1.123 119.951 121.223 -0.249 0.000 2.046 179 L HA -0.169 4.167 4.340 -0.007 0.000 0.208 179 L C 2.152 178.956 176.870 -0.110 0.000 1.077 179 L CA 0.759 55.498 54.840 -0.169 0.000 0.747 179 L CB -0.498 41.452 42.059 -0.182 0.000 0.896 179 L HN 0.277 nan 8.230 nan 0.000 0.432 180 L N -0.706 120.451 121.223 -0.111 0.000 2.395 180 L HA -0.057 4.279 4.340 -0.007 0.000 0.218 180 L C 2.424 179.261 176.870 -0.055 0.000 1.130 180 L CA 1.264 56.060 54.840 -0.073 0.000 0.826 180 L CB -0.743 41.272 42.059 -0.073 0.000 0.941 180 L HN 0.149 nan 8.230 nan 0.000 0.451 181 R N -0.128 120.335 120.500 -0.062 0.000 2.276 181 R HA 0.093 4.429 4.340 -0.007 0.000 0.196 181 R C 1.098 177.382 176.300 -0.028 0.000 0.961 181 R CA 0.719 56.794 56.100 -0.041 0.000 1.024 181 R CB 0.104 30.378 30.300 -0.042 0.000 0.940 181 R HN 0.348 nan 8.270 nan 0.000 0.480 182 G N 1.330 110.110 108.800 -0.034 0.000 2.147 182 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.244 182 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.244 182 G C 0.342 175.236 174.900 -0.010 0.000 1.005 182 G CA 0.512 45.600 45.100 -0.019 0.000 0.713 182 G HN 0.562 nan 8.290 nan 0.000 0.515 183 E N -1.027 119.161 120.200 -0.020 0.000 2.347 183 E HA 0.260 4.606 4.350 -0.007 0.000 0.196 183 E C 0.976 177.594 176.600 0.030 0.000 1.008 183 E CA 1.111 57.515 56.400 0.006 0.000 0.852 183 E CB 0.157 29.859 29.700 0.003 0.000 0.783 183 E HN 0.629 nan 8.360 nan 0.000 0.505 184 V N -0.043 119.876 119.914 0.008 0.000 3.078 184 V HA 0.130 4.246 4.120 -0.007 0.000 0.311 184 V C -0.586 175.519 176.094 0.018 0.000 1.138 184 V CA -0.718 61.600 62.300 0.029 0.000 1.007 184 V CB 2.202 34.042 31.823 0.029 0.000 1.045 184 V HN 0.036 nan 8.190 nan 0.000 0.432 185 D N 2.467 122.893 120.400 0.043 0.000 2.338 185 D HA 0.376 5.011 4.640 -0.007 0.000 0.208 185 D C 0.276 176.587 176.300 0.018 0.000 0.997 185 D CA 1.218 55.247 54.000 0.048 0.000 0.880 185 D CB 1.271 42.136 40.800 0.108 0.000 0.980 185 D HN 0.711 nan 8.370 nan 0.000 0.509 186 A N 0.359 123.163 122.820 -0.027 0.000 2.606 186 A HA 0.602 4.918 4.320 -0.007 0.000 0.293 186 A C -2.019 175.467 177.584 -0.164 0.000 1.082 186 A CA -0.598 51.349 52.037 -0.149 0.000 0.685 186 A CB 1.801 20.568 19.000 -0.388 0.000 1.284 186 A HN 0.047 nan 8.150 nan 0.000 0.408 187 L N 1.030 122.134 121.223 -0.199 0.000 2.409 187 L HA 0.846 5.182 4.340 -0.007 0.000 0.272 187 L C -0.177 176.491 176.870 -0.336 0.000 0.980 187 L CA -0.154 54.516 54.840 -0.284 0.000 0.826 187 L CB 1.600 43.462 42.059 -0.327 0.000 1.268 187 L HN 1.261 nan 8.230 nan 0.000 0.407 188 A N 4.645 127.236 122.820 -0.381 0.000 2.292 188 A HA 0.774 5.090 4.320 -0.007 0.000 0.319 188 A C -1.263 176.037 177.584 -0.473 0.000 1.206 188 A CA -0.244 51.636 52.037 -0.261 0.000 0.835 188 A CB 0.124 19.073 19.000 -0.084 0.000 1.164 188 A HN 0.571 nan 8.150 nan 0.000 0.505 189 F N 1.703 121.568 119.950 -0.143 0.000 2.458 189 F HA 0.432 4.955 4.527 -0.006 0.000 0.336 189 F C 1.094 176.815 175.800 -0.132 0.000 1.114 189 F CA -0.512 57.383 58.000 -0.175 0.000 0.987 189 F CB 2.322 41.257 39.000 -0.107 0.000 1.130 189 F HN 0.397 nan 8.300 nan 0.000 0.458 190 V N -0.220 119.688 119.914 -0.010 0.000 3.528 190 V HA 0.768 4.884 4.120 -0.007 0.000 0.294 190 V C 0.271 176.358 176.094 -0.011 0.000 1.404 190 V CA 0.235 62.538 62.300 0.005 0.000 1.065 190 V CB -0.242 31.588 31.823 0.011 0.000 0.904 190 V HN 0.724 nan 8.190 nan 0.000 0.435 191 A N -0.561 122.245 122.820 -0.023 0.000 2.574 191 A HA 0.883 5.199 4.320 -0.007 0.000 0.297 191 A C 0.830 178.370 177.584 -0.075 0.000 1.062 191 A CA 0.019 52.016 52.037 -0.066 0.000 0.686 191 A CB 1.346 20.270 19.000 -0.127 0.000 1.285 191 A HN 0.793 nan 8.150 nan 0.000 0.403 192 A N 0.990 123.755 122.820 -0.092 0.000 1.940 192 A HA -0.078 4.238 4.320 -0.007 0.000 0.219 192 A C 1.787 179.287 177.584 -0.140 0.000 1.176 192 A CA 1.884 53.860 52.037 -0.102 0.000 0.631 192 A CB -0.665 18.292 19.000 -0.071 0.000 0.814 192 A HN 1.187 nan 8.150 nan 0.000 0.446 193 I N -0.643 119.805 120.570 -0.203 0.000 2.454 193 I HA -0.312 3.854 4.170 -0.007 0.000 0.254 193 I C 2.438 178.285 176.117 -0.449 0.000 1.156 193 I CA 1.428 62.490 61.300 -0.396 0.000 1.433 193 I CB -0.120 37.600 38.000 -0.467 0.000 1.082 193 I HN 0.458 nan 8.210 nan 0.000 0.432 194 Q N -0.531 119.159 119.800 -0.184 0.000 2.123 194 Q HA -0.150 4.186 4.340 -0.007 0.000 0.199 194 Q C 2.214 178.280 176.000 0.111 0.000 0.966 194 Q CA 1.549 57.367 55.803 0.026 0.000 0.845 194 Q CB 0.019 28.830 28.738 0.121 0.000 0.907 194 Q HN 0.408 nan 8.270 nan 0.000 0.439 195 V N 1.300 121.189 119.914 -0.042 0.000 2.295 195 V HA -0.234 3.882 4.120 -0.007 0.000 0.246 195 V C 2.078 178.131 176.094 -0.068 0.000 1.049 195 V CA 1.694 63.876 62.300 -0.196 0.000 1.024 195 V CB -0.449 31.157 31.823 -0.361 0.000 0.648 195 V HN 0.330 nan 8.190 nan 0.000 0.447 196 E N -0.189 119.981 120.200 -0.049 0.000 2.077 196 E HA -0.163 4.183 4.350 -0.007 0.000 0.193 196 E C 2.159 178.812 176.600 0.089 0.000 0.989 196 E CA 1.424 57.853 56.400 0.049 0.000 0.800 196 E CB -0.424 29.295 29.700 0.031 0.000 0.746 196 E HN 0.675 nan 8.360 nan 0.000 0.452 197 F N 0.475 120.433 119.950 0.013 0.000 2.146 197 F HA -0.180 4.343 4.527 -0.007 0.000 0.298 197 F C 2.448 178.200 175.800 -0.081 0.000 1.096 197 F CA 0.038 58.031 58.000 -0.012 0.000 1.275 197 F CB -0.145 38.855 39.000 0.001 0.000 1.008 197 F HN 0.057 nan 8.300 nan 0.000 0.480 198 L N -0.093 121.181 121.223 0.086 0.000 1.994 198 L HA -0.222 4.114 4.340 -0.007 0.000 0.208 198 L C 1.950 178.619 176.870 -0.335 0.000 1.071 198 L CA 1.937 56.709 54.840 -0.114 0.000 0.745 198 L CB -1.045 40.970 42.059 -0.073 0.000 0.892 198 L HN -0.011 nan 8.230 nan 0.000 0.431 199 F N 0.050 119.717 119.950 -0.473 0.000 2.259 199 F HA -0.096 4.426 4.527 -0.007 0.000 0.298 199 F C 2.415 177.854 175.800 -0.603 0.000 1.088 199 F CA 1.348 58.854 58.000 -0.823 0.000 1.358 199 F CB -0.208 37.577 39.000 -2.025 0.000 1.040 199 F HN 0.202 nan 8.300 nan 0.000 0.505 200 E N -0.731 119.367 120.200 -0.170 0.000 2.274 200 E HA -0.062 4.284 4.350 -0.007 0.000 0.194 200 E C 2.246 178.854 176.600 0.012 0.000 0.996 200 E CA 0.813 57.239 56.400 0.043 0.000 0.840 200 E CB -0.277 29.534 29.700 0.185 0.000 0.772 200 E HN 0.409 nan 8.360 nan 0.000 0.491 201 G N 0.585 109.360 108.800 -0.042 0.000 3.126 201 G HA2 0.292 4.248 3.960 -0.007 0.000 0.224 201 G HA3 0.292 4.248 3.960 -0.007 0.000 0.224 201 G C 0.393 175.239 174.900 -0.091 0.000 1.142 201 G CA 0.120 45.188 45.100 -0.054 0.000 0.759 201 G HN 0.214 nan 8.290 nan 0.000 0.550 202 A N 0.403 123.138 122.820 -0.142 0.000 2.425 202 A HA 0.449 4.765 4.320 -0.007 0.000 0.249 202 A C 1.302 178.835 177.584 -0.086 0.000 1.084 202 A CA -0.099 51.845 52.037 -0.155 0.000 0.781 202 A CB 0.602 19.451 19.000 -0.251 0.000 1.019 202 A HN 0.261 nan 8.150 nan 0.000 0.490 203 K N 0.065 120.419 120.400 -0.078 0.000 2.097 203 K HA -0.080 4.236 4.320 -0.007 0.000 0.205 203 K C -0.196 176.386 176.600 -0.030 0.000 1.050 203 K CA 1.382 57.642 56.287 -0.044 0.000 0.938 203 K CB 0.195 32.669 32.500 -0.044 0.000 0.718 203 K HN 0.726 nan 8.250 nan 0.000 0.442 204 D N -0.362 120.011 120.400 -0.046 0.000 2.400 204 D HA 0.112 4.747 4.640 -0.007 0.000 0.272 204 D C -2.055 174.234 176.300 -0.019 0.000 1.220 204 D CA -2.164 51.825 54.000 -0.018 0.000 0.897 204 D CB 1.242 42.029 40.800 -0.021 0.000 1.134 204 D HN -0.131 nan 8.370 nan 0.000 0.507 205 P HA -0.143 nan 4.420 nan 0.000 0.218 205 P C 1.184 178.587 177.300 0.171 0.000 1.149 205 P CA 0.762 63.911 63.100 0.082 0.000 0.817 205 P CB 0.746 32.570 31.700 0.207 0.000 0.785 206 K N 0.023 120.504 120.400 0.135 0.000 2.057 206 K HA -0.049 4.267 4.320 -0.007 0.000 0.207 206 K C 2.344 179.001 176.600 0.094 0.000 1.049 206 K CA 1.477 57.841 56.287 0.129 0.000 0.931 206 K CB -0.549 32.006 32.500 0.091 0.000 0.714 206 K HN 0.036 nan 8.250 nan 0.000 0.440 207 A N 1.360 124.209 122.820 0.048 0.000 1.969 207 A HA -0.133 4.183 4.320 -0.007 0.000 0.218 207 A C 2.070 179.659 177.584 0.009 0.000 1.169 207 A CA 1.009 53.059 52.037 0.022 0.000 0.635 207 A CB -0.408 18.589 19.000 -0.005 0.000 0.810 207 A HN 0.247 nan 8.150 nan 0.000 0.445 208 L N -0.003 121.207 121.223 -0.022 0.000 2.056 208 L HA -0.094 4.242 4.340 -0.007 0.000 0.207 208 L C 2.395 179.296 176.870 0.052 0.000 1.078 208 L CA 2.397 57.179 54.840 -0.097 0.000 0.749 208 L CB -0.605 41.249 42.059 -0.340 0.000 0.901 208 L HN 0.467 nan 8.230 nan 0.000 0.433 209 R N -0.320 120.317 120.500 0.230 0.000 2.073 209 R HA -0.246 4.090 4.340 -0.007 0.000 0.234 209 R C 2.346 178.745 176.300 0.166 0.000 1.134 209 R CA 1.943 58.230 56.100 0.312 0.000 0.952 209 R CB -0.416 30.064 30.300 0.299 0.000 0.850 209 R HN 0.647 nan 8.270 nan 0.000 0.433 210 E N -0.181 120.086 120.200 0.111 0.000 2.085 210 E HA -0.217 4.129 4.350 -0.007 0.000 0.194 210 E C 1.779 178.416 176.600 0.061 0.000 0.994 210 E CA 1.370 57.815 56.400 0.076 0.000 0.801 210 E CB -0.155 29.578 29.700 0.054 0.000 0.743 210 E HN 0.495 nan 8.360 nan 0.000 0.453 211 A N 0.897 123.743 122.820 0.044 0.000 1.902 211 A HA -0.131 4.185 4.320 -0.007 0.000 0.217 211 A C 2.171 179.781 177.584 0.043 0.000 1.181 211 A CA 1.194 53.245 52.037 0.023 0.000 0.623 211 A CB -0.585 18.406 19.000 -0.015 0.000 0.818 211 A HN 0.340 nan 8.150 nan 0.000 0.443 212 L N -0.401 120.869 121.223 0.078 0.000 2.478 212 L HA -0.048 4.288 4.340 -0.007 0.000 0.223 212 L C 1.818 178.762 176.870 0.123 0.000 1.140 212 L CA 0.407 55.316 54.840 0.114 0.000 0.842 212 L CB -0.315 41.853 42.059 0.182 0.000 0.953 212 L HN 0.348 nan 8.230 nan 0.000 0.452 213 N N -1.029 117.738 118.700 0.112 0.000 2.432 213 N HA -0.044 4.692 4.740 -0.007 0.000 0.174 213 N C 1.787 177.351 175.510 0.091 0.000 1.037 213 N CA 1.610 54.724 53.050 0.107 0.000 0.892 213 N CB 0.342 38.887 38.487 0.097 0.000 1.049 213 N HN 0.313 nan 8.380 nan 0.000 0.442 214 T N -3.299 111.297 114.554 0.070 0.000 2.975 214 T HA 0.366 4.712 4.350 -0.007 0.000 0.261 214 T C 1.504 176.227 174.700 0.039 0.000 0.984 214 T CA -0.163 61.970 62.100 0.056 0.000 0.911 214 T CB 0.759 69.656 68.868 0.048 0.000 1.127 214 T HN -0.035 nan 8.240 nan 0.000 0.514 215 R N -0.208 120.310 120.500 0.030 0.000 2.470 215 R HA 0.453 4.789 4.340 -0.007 0.000 0.210 215 R C -0.582 175.720 176.300 0.003 0.000 0.873 215 R CA 0.055 56.163 56.100 0.014 0.000 1.015 215 R CB 1.258 31.562 30.300 0.008 0.000 1.348 215 R HN 0.190 nan 8.270 nan 0.000 0.650 216 V N 2.351 122.269 119.914 0.007 0.000 2.540 216 V HA 0.284 4.399 4.120 -0.007 0.000 0.302 216 V C -0.564 175.533 176.094 0.004 0.000 1.035 216 V CA -0.969 61.327 62.300 -0.008 0.000 0.873 216 V CB 1.976 33.788 31.823 -0.019 0.000 0.992 216 V HN 0.067 nan 8.190 nan 0.000 0.428 217 K N 3.244 123.624 120.400 -0.034 0.000 2.297 217 K HA 0.638 4.953 4.320 -0.007 0.000 0.286 217 K C 0.073 176.688 176.600 0.024 0.000 1.053 217 K CA -0.103 56.173 56.287 -0.018 0.000 0.940 217 K CB 1.310 33.699 32.500 -0.185 0.000 1.019 217 K HN 0.826 nan 8.250 nan 0.000 0.475 218 A N 4.774 127.684 122.820 0.149 0.000 2.320 218 A HA 0.418 4.734 4.320 -0.007 0.000 0.287 218 A C -0.387 177.320 177.584 0.205 0.000 1.181 218 A CA -0.608 51.554 52.037 0.208 0.000 0.831 218 A CB 0.085 19.248 19.000 0.271 0.000 1.102 218 A HN 0.675 nan 8.150 nan 0.000 0.513 219 L N 1.911 123.234 121.223 0.166 0.000 2.346 219 L HA 0.763 5.099 4.340 -0.007 0.000 0.276 219 L C 0.240 177.242 176.870 0.220 0.000 1.006 219 L CA -0.567 54.369 54.840 0.161 0.000 0.817 219 L CB 2.000 44.060 42.059 0.001 0.000 1.272 219 L HN 0.733 nan 8.230 nan 0.000 0.421 220 A N 2.698 125.618 122.820 0.167 0.000 2.356 220 A HA 0.735 5.050 4.320 -0.007 0.000 0.310 220 A C -0.790 176.846 177.584 0.086 0.000 1.075 220 A CA -0.505 51.606 52.037 0.123 0.000 0.746 220 A CB 1.757 20.781 19.000 0.041 0.000 1.221 220 A HN 0.399 nan 8.150 nan 0.000 0.443 221 V N 2.362 122.332 119.914 0.092 0.000 2.334 221 V HA 0.671 4.787 4.120 -0.007 0.000 0.267 221 V C 0.729 176.842 176.094 0.032 0.000 1.040 221 V CA 0.955 63.300 62.300 0.075 0.000 0.866 221 V CB 0.093 31.974 31.823 0.098 0.000 1.019 221 V HN 1.967 nan 8.190 nan 0.000 0.468 222 G N 4.550 113.354 108.800 0.006 0.000 2.770 222 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.686 222 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.686 222 G C -0.087 174.796 174.900 -0.029 0.000 1.180 222 G CA -0.351 44.742 45.100 -0.011 0.000 0.767 222 G HN 0.619 nan 8.290 nan 0.000 0.646 223 R N 0.558 121.037 120.500 -0.034 0.000 2.120 223 R HA 0.071 4.407 4.340 -0.007 0.000 0.234 223 R C 2.725 179.000 176.300 -0.041 0.000 1.123 223 R CA 2.261 58.336 56.100 -0.041 0.000 0.975 223 R CB -0.467 29.810 30.300 -0.037 0.000 0.866 223 R HN 0.679 nan 8.270 nan 0.000 0.446 224 V N -0.436 119.456 119.914 -0.036 0.000 2.427 224 V HA -0.208 3.908 4.120 -0.007 0.000 0.248 224 V C 1.899 177.964 176.094 -0.049 0.000 1.051 224 V CA 2.256 64.533 62.300 -0.039 0.000 1.048 224 V CB -0.544 31.259 31.823 -0.033 0.000 0.666 224 V HN 0.399 nan 8.190 nan 0.000 0.456 225 T N 0.504 115.028 114.554 -0.049 0.000 2.746 225 T HA -0.130 4.216 4.350 -0.007 0.000 0.267 225 T C 2.077 176.725 174.700 -0.086 0.000 1.039 225 T CA 1.568 63.628 62.100 -0.067 0.000 1.142 225 T CB -0.378 68.470 68.868 -0.033 0.000 0.866 225 T HN 0.560 nan 8.240 nan 0.000 0.444 226 A N 1.886 124.668 122.820 -0.063 0.000 1.933 226 A HA -0.135 4.181 4.320 -0.007 0.000 0.218 226 A C 2.085 179.628 177.584 -0.068 0.000 1.175 226 A CA 1.594 53.593 52.037 -0.064 0.000 0.628 226 A CB -0.556 18.411 19.000 -0.055 0.000 0.814 226 A HN 0.321 nan 8.150 nan 0.000 0.444 227 D N 0.023 120.386 120.400 -0.062 0.000 2.178 227 D HA 0.004 4.639 4.640 -0.007 0.000 0.202 227 D C 2.170 178.430 176.300 -0.066 0.000 0.974 227 D CA 1.263 55.226 54.000 -0.062 0.000 0.841 227 D CB -0.311 40.456 40.800 -0.055 0.000 0.953 227 D HN 0.429 nan 8.370 nan 0.000 0.478 228 A N 0.619 123.401 122.820 -0.063 0.000 1.902 228 A HA -0.111 4.205 4.320 -0.007 0.000 0.217 228 A C 2.354 179.931 177.584 -0.012 0.000 1.181 228 A CA 0.792 52.810 52.037 -0.031 0.000 0.623 228 A CB -0.738 18.238 19.000 -0.038 0.000 0.818 228 A HN 0.193 nan 8.150 nan 0.000 0.443 229 L N -1.022 120.141 121.223 -0.100 0.000 2.012 229 L HA -0.221 4.115 4.340 -0.007 0.000 0.210 229 L C 2.877 179.705 176.870 -0.070 0.000 1.073 229 L CA 1.678 56.451 54.840 -0.113 0.000 0.748 229 L CB -0.417 41.554 42.059 -0.145 0.000 0.891 229 L HN 0.348 nan 8.230 nan 0.000 0.431 230 R N -0.147 120.313 120.500 -0.067 0.000 2.096 230 R HA -0.165 4.171 4.340 -0.007 0.000 0.235 230 R C 2.096 178.333 176.300 -0.105 0.000 1.127 230 R CA 1.292 57.352 56.100 -0.068 0.000 0.968 230 R CB -0.249 30.015 30.300 -0.060 0.000 0.861 230 R HN 0.451 nan 8.270 nan 0.000 0.440 231 E N -0.804 119.313 120.200 -0.138 0.000 2.268 231 E HA -0.184 4.162 4.350 -0.007 0.000 0.195 231 E C 0.850 177.213 176.600 -0.394 0.000 0.995 231 E CA 0.817 57.064 56.400 -0.255 0.000 0.836 231 E CB 0.015 29.540 29.700 -0.291 0.000 0.763 231 E HN 0.462 nan 8.360 nan 0.000 0.491 232 W N 0.069 121.153 121.300 -0.361 0.000 3.353 232 W HA 0.232 4.888 4.660 -0.007 0.000 0.304 232 W C 1.106 177.371 176.519 -0.423 0.000 1.273 232 W CA 0.476 57.486 57.345 -0.557 0.000 1.773 232 W CB 0.760 29.485 29.460 -1.226 0.000 1.095 232 W HN 0.095 nan 8.180 nan 0.000 0.676 233 G N 0.238 108.981 108.800 -0.095 0.000 2.132 233 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.234 233 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.234 233 G C -0.424 174.476 174.900 0.001 0.000 0.989 233 G CA -0.049 45.027 45.100 -0.041 0.000 0.676 233 G HN 0.039 nan 8.290 nan 0.000 0.522 234 V N 0.783 120.692 119.914 -0.007 0.000 2.448 234 V HA 0.536 4.652 4.120 -0.007 0.000 0.295 234 V C 0.467 176.582 176.094 0.034 0.000 1.025 234 V CA -0.873 61.456 62.300 0.047 0.000 0.859 234 V CB 1.860 33.739 31.823 0.093 0.000 0.988 234 V HN 0.340 nan 8.190 nan 0.000 0.431 235 K N 6.425 126.860 120.400 0.058 0.000 2.234 235 K HA 0.456 4.772 4.320 -0.007 0.000 0.277 235 K C -2.513 174.142 176.600 0.092 0.000 1.038 235 K CA -1.702 54.616 56.287 0.053 0.000 0.888 235 K CB 1.341 33.874 32.500 0.054 0.000 1.091 235 K HN 0.374 nan 8.250 nan 0.000 0.467 236 P HA -0.044 nan 4.420 nan 0.000 0.266 236 P C -0.157 177.251 177.300 0.180 0.000 1.195 236 P CA -0.110 63.066 63.100 0.126 0.000 0.768 236 P CB 0.327 32.067 31.700 0.067 0.000 0.838 237 F N 2.709 122.735 119.950 0.126 0.000 2.206 237 F HA 0.066 4.588 4.527 -0.008 0.000 0.298 237 F C 0.396 176.346 175.800 0.250 0.000 1.090 237 F CA 0.969 59.077 58.000 0.180 0.000 1.323 237 F CB 0.028 39.163 39.000 0.224 0.000 1.028 237 F HN 0.263 nan 8.300 nan 0.000 0.492 238 Y N 0.150 120.541 120.300 0.151 0.000 2.470 238 Y HA 0.557 5.103 4.550 -0.006 0.000 0.341 238 Y C -1.695 174.257 175.900 0.086 0.000 1.021 238 Y CA -1.650 56.497 58.100 0.080 0.000 1.025 238 Y CB 1.640 40.262 38.460 0.270 0.000 1.266 238 Y HN -0.305 nan 8.280 nan 0.000 0.448 239 V N 5.554 125.064 119.914 -0.675 0.000 2.444 239 V HA 0.294 4.410 4.120 -0.007 0.000 0.294 239 V C -1.015 174.714 176.094 -0.609 0.000 1.022 239 V CA -0.739 61.302 62.300 -0.432 0.000 0.850 239 V CB 1.585 33.266 31.823 -0.236 0.000 0.992 239 V HN 0.810 nan 8.190 nan 0.000 0.426 240 D N 2.721 122.960 120.400 -0.268 0.000 2.168 240 D HA 0.435 5.071 4.640 -0.007 0.000 0.246 240 D C 0.281 176.567 176.300 -0.022 0.000 1.050 240 D CA -0.325 53.633 54.000 -0.070 0.000 0.857 240 D CB 1.617 42.532 40.800 0.193 0.000 1.169 240 D HN 0.630 nan 8.370 nan 0.000 0.453 241 E N 1.451 121.648 120.200 -0.005 0.000 2.736 241 E HA 0.085 4.431 4.350 -0.007 0.000 0.208 241 E C 0.382 176.997 176.600 0.025 0.000 0.996 241 E CA 0.027 56.428 56.400 0.001 0.000 1.104 241 E CB 0.664 30.353 29.700 -0.018 0.000 1.111 241 E HN 0.558 nan 8.360 nan 0.000 0.455 242 T N -3.072 111.512 114.554 0.050 0.000 2.985 242 T HA 0.098 4.444 4.350 -0.007 0.000 0.254 242 T C 0.755 175.489 174.700 0.056 0.000 1.021 242 T CA -0.033 62.099 62.100 0.054 0.000 0.957 242 T CB 0.069 68.979 68.868 0.070 0.000 1.047 242 T HN 0.180 nan 8.240 nan 0.000 0.511 243 E N 0.262 120.500 120.200 0.065 0.000 3.673 243 E HA -0.176 4.170 4.350 -0.007 0.000 0.309 243 E C -0.237 176.410 176.600 0.078 0.000 0.819 243 E CA 0.514 56.954 56.400 0.066 0.000 1.111 243 E CB -1.090 28.637 29.700 0.046 0.000 1.561 243 E HN 0.604 nan 8.360 nan 0.000 0.450 244 R N 0.526 121.078 120.500 0.086 0.000 2.294 244 R HA 0.338 4.674 4.340 -0.007 0.000 0.319 244 R C 1.358 177.724 176.300 0.110 0.000 0.984 244 R CA -0.395 55.755 56.100 0.084 0.000 0.861 244 R CB 0.749 31.092 30.300 0.073 0.000 1.104 244 R HN 0.044 nan 8.270 nan 0.000 0.451 245 L N 1.844 123.132 121.223 0.107 0.000 2.275 245 L HA -0.093 4.243 4.340 -0.007 0.000 0.215 245 L C 2.181 179.117 176.870 0.110 0.000 1.119 245 L CA 1.342 56.261 54.840 0.132 0.000 0.790 245 L CB -0.248 41.882 42.059 0.118 0.000 0.919 245 L HN 0.902 nan 8.230 nan 0.000 0.443 246 G N -1.351 107.498 108.800 0.083 0.000 2.403 246 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.216 246 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.216 246 G C 1.787 176.749 174.900 0.102 0.000 1.154 246 G CA 0.862 46.006 45.100 0.074 0.000 0.784 246 G HN 0.339 nan 8.290 nan 0.000 0.538 247 S N -0.055 115.715 115.700 0.117 0.000 2.371 247 S HA -0.073 4.393 4.470 -0.007 0.000 0.224 247 S C 2.332 177.054 174.600 0.204 0.000 1.029 247 S CA 1.291 59.578 58.200 0.144 0.000 0.978 247 S CB -0.280 63.004 63.200 0.141 0.000 0.833 247 S HN 0.242 nan 8.310 nan 0.000 0.466 248 L N 1.745 123.105 121.223 0.229 0.000 1.989 248 L HA 0.013 4.348 4.340 -0.007 0.000 0.211 248 L C 2.136 179.134 176.870 0.213 0.000 1.071 248 L CA 1.900 56.924 54.840 0.307 0.000 0.749 248 L CB -0.771 41.446 42.059 0.263 0.000 0.890 248 L HN 0.403 nan 8.230 nan 0.000 0.431 249 L N -1.015 120.319 121.223 0.184 0.000 2.056 249 L HA -0.190 4.146 4.340 -0.007 0.000 0.207 249 L C 2.673 179.705 176.870 0.269 0.000 1.078 249 L CA 1.368 56.333 54.840 0.208 0.000 0.749 249 L CB -0.574 41.588 42.059 0.172 0.000 0.901 249 L HN 0.412 nan 8.230 nan 0.000 0.433 250 Q N -0.424 119.475 119.800 0.165 0.000 2.123 250 Q HA -0.082 4.254 4.340 -0.007 0.000 0.199 250 Q C 2.342 178.356 176.000 0.023 0.000 0.966 250 Q CA 1.228 57.095 55.803 0.108 0.000 0.845 250 Q CB -0.317 28.466 28.738 0.076 0.000 0.907 250 Q HN 0.585 nan 8.270 nan 0.000 0.439 251 G N 0.788 109.571 108.800 -0.028 0.000 2.418 251 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.217 251 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.217 251 G C 1.184 175.709 174.900 -0.625 0.000 1.158 251 G CA 0.476 45.444 45.100 -0.220 0.000 0.771 251 G HN 0.322 nan 8.290 nan 0.000 0.545 252 F N 1.698 121.155 119.950 -0.823 0.000 2.095 252 F HA -0.019 4.503 4.527 -0.008 0.000 0.298 252 F C 2.495 178.277 175.800 -0.030 0.000 1.104 252 F CA 1.977 59.701 58.000 -0.459 0.000 1.232 252 F CB -0.331 38.556 39.000 -0.189 0.000 0.987 252 F HN 0.148 nan 8.300 nan 0.000 0.475 253 K N 0.207 120.543 120.400 -0.106 0.000 2.063 253 K HA -0.261 4.055 4.320 -0.007 0.000 0.208 253 K C 2.539 179.040 176.600 -0.164 0.000 1.048 253 K CA 1.750 57.951 56.287 -0.143 0.000 0.928 253 K CB -0.318 32.194 32.500 0.022 0.000 0.713 253 K HN 0.289 nan 8.250 nan 0.000 0.442 254 R N -0.047 120.392 120.500 -0.101 0.000 2.075 254 R HA -0.090 4.246 4.340 -0.007 0.000 0.232 254 R C 2.148 178.429 176.300 -0.033 0.000 1.126 254 R CA 1.316 57.381 56.100 -0.058 0.000 0.963 254 R CB -0.294 29.992 30.300 -0.023 0.000 0.858 254 R HN 0.272 nan 8.270 nan 0.000 0.435 255 A N 1.128 123.934 122.820 -0.024 0.000 1.902 255 A HA -0.171 4.145 4.320 -0.007 0.000 0.217 255 A C 2.024 179.705 177.584 0.163 0.000 1.181 255 A CA 1.246 53.330 52.037 0.079 0.000 0.623 255 A CB -0.584 18.499 19.000 0.138 0.000 0.818 255 A HN 0.387 nan 8.150 nan 0.000 0.443 256 L N -0.647 120.615 121.223 0.066 0.000 2.017 256 L HA -0.158 4.178 4.340 -0.007 0.000 0.208 256 L C 2.496 179.366 176.870 0.000 0.000 1.073 256 L CA 2.648 57.495 54.840 0.011 0.000 0.745 256 L CB -0.677 41.142 42.059 -0.399 0.000 0.894 256 L HN 0.480 nan 8.230 nan 0.000 0.432 257 Q N -0.737 119.033 119.800 -0.050 0.000 2.119 257 Q HA -0.207 4.129 4.340 -0.007 0.000 0.201 257 Q C 2.113 178.115 176.000 0.004 0.000 0.972 257 Q CA 1.387 57.169 55.803 -0.034 0.000 0.847 257 Q CB -0.043 28.660 28.738 -0.057 0.000 0.903 257 Q HN 0.207 nan 8.270 nan 0.000 0.433 258 K N 0.500 120.912 120.400 0.020 0.000 2.152 258 K HA -0.155 4.161 4.320 -0.007 0.000 0.206 258 K C 1.772 178.401 176.600 0.049 0.000 1.048 258 K CA 1.514 57.820 56.287 0.032 0.000 0.933 258 K CB -0.093 32.430 32.500 0.038 0.000 0.721 258 K HN 0.340 nan 8.250 nan 0.000 0.447 259 E N -0.657 119.592 120.200 0.082 0.000 2.047 259 E HA -0.132 4.214 4.350 -0.007 0.000 0.191 259 E C 1.840 178.478 176.600 0.063 0.000 0.987 259 E CA 1.124 57.583 56.400 0.099 0.000 0.799 259 E CB 0.088 29.894 29.700 0.177 0.000 0.752 259 E HN -0.028 nan 8.360 nan 0.000 0.449 260 V N 1.545 121.486 119.914 0.044 0.000 2.255 260 V HA -0.223 3.893 4.120 -0.007 0.000 0.247 260 V C 1.371 177.475 176.094 0.017 0.000 1.051 260 V CA 1.379 63.693 62.300 0.023 0.000 1.018 260 V CB -0.634 31.191 31.823 0.003 0.000 0.641 260 V HN 0.304 nan 8.190 nan 0.000 0.445 261 A N 0.000 122.828 122.820 0.013 0.000 2.254 261 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 261 A CA 0.000 52.042 52.037 0.008 0.000 0.836 261 A CB 0.000 19.002 19.000 0.003 0.000 0.831 261 A HN 0.000 nan 8.150 nan 0.000 0.486