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 1ha5_1_C DATA FIRST_RESID 3003 DATA SEQUENCE DPDPSQLHRS SLVKNLQNIY FLYEGDPVTH ENVKSVDQLL SHDLIYNVSG DATA SEQUENCE PNYDKLKTEL KNQEMATLFK DKNVDIYGVE YYHLCYLCEN AERSACIYGG DATA SEQUENCE VTNHAGNHLE IPKKIVVKVS IDGIQSLSFD IETNKKMVTA QELDYKVRKY DATA SEQUENCE LTDNKQLYTN GPSKYETGYI KFIPKNKESF WFDFFPEPEF TQSKYLMIYK DATA SEQUENCE DNETLDSNTS QIEVYLTT 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 3003 D HA 0.000 nan 4.640 nan 0.000 0.175 3003 D C 0.000 176.041 176.300 -0.432 0.000 2.045 3003 D CA 0.000 53.809 54.000 -0.317 0.000 0.868 3003 D CB 0.000 40.674 40.800 -0.211 0.000 0.688 3004 P HA 0.609 nan 4.420 nan 0.000 0.284 3004 P C -0.733 176.275 177.300 -0.487 0.000 1.292 3004 P CA -0.229 62.389 63.100 -0.804 0.000 0.800 3004 P CB 0.718 31.436 31.700 -1.636 0.000 1.188 3005 D N -1.018 119.191 120.400 -0.317 0.000 2.414 3005 D HA 0.379 5.019 4.640 -0.000 0.000 0.241 3005 D C -2.142 174.058 176.300 -0.166 0.000 1.008 3005 D CA -1.473 52.411 54.000 -0.193 0.000 1.001 3005 D CB 0.558 41.296 40.800 -0.103 0.000 1.277 3005 D HN 0.136 nan 8.370 nan 0.000 0.538 3006 P HA -0.098 nan 4.420 nan 0.000 0.216 3006 P C 1.905 179.191 177.300 -0.025 0.000 1.150 3006 P CA 2.388 65.454 63.100 -0.056 0.000 0.837 3006 P CB 0.215 31.895 31.700 -0.033 0.000 0.786 3007 S N -0.047 115.641 115.700 -0.019 0.000 2.368 3007 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 3007 S C 1.907 176.527 174.600 0.034 0.000 1.029 3007 S CA 0.959 59.168 58.200 0.014 0.000 0.988 3007 S CB -1.492 61.715 63.200 0.012 0.000 0.838 3007 S HN 0.274 nan 8.310 nan 0.000 0.462 3008 Q N 0.891 120.693 119.800 0.004 0.000 2.439 3008 Q HA 0.167 4.507 4.340 -0.000 0.000 0.211 3008 Q C 0.017 176.034 176.000 0.027 0.000 0.978 3008 Q CA 0.425 56.248 55.803 0.034 0.000 0.897 3008 Q CB -0.513 28.236 28.738 0.018 0.000 0.956 3008 Q HN 0.539 nan 8.270 nan 0.000 0.483 3009 L N 1.686 122.906 121.223 -0.005 0.000 2.264 3009 L HA 0.254 4.594 4.340 -0.000 0.000 0.289 3009 L C -0.135 176.837 176.870 0.170 0.000 1.044 3009 L CA -0.595 54.260 54.840 0.025 0.000 0.807 3009 L CB 0.747 42.806 42.059 -0.001 0.000 1.192 3009 L HN 0.183 nan 8.230 nan 0.000 0.425 3010 H N 3.723 122.913 119.070 0.201 0.000 3.070 3010 H HA 0.070 4.626 4.556 -0.000 0.000 0.313 3010 H C -0.099 175.333 175.328 0.174 0.000 0.997 3010 H CA -0.325 55.839 56.048 0.192 0.000 1.438 3010 H CB 0.496 30.403 29.762 0.243 0.000 1.455 3010 H HN 0.398 nan 8.280 nan 0.000 0.575 3011 R N 2.338 122.962 120.500 0.206 0.000 2.265 3011 R HA 0.006 4.346 4.340 -0.000 0.000 0.314 3011 R C 1.194 177.468 176.300 -0.043 0.000 1.053 3011 R CA -0.191 55.950 56.100 0.068 0.000 0.931 3011 R CB 1.484 31.809 30.300 0.041 0.000 1.024 3011 R HN 0.642 nan 8.270 nan 0.000 0.457 3012 S N 2.471 118.005 115.700 -0.277 0.000 2.359 3012 S HA -0.213 4.257 4.470 -0.000 0.000 0.222 3012 S C 1.912 176.395 174.600 -0.195 0.000 1.038 3012 S CA 2.188 60.102 58.200 -0.476 0.000 1.051 3012 S CB -0.138 62.521 63.200 -0.903 0.000 0.944 3012 S HN 0.773 nan 8.310 nan 0.000 0.433 3013 S N 1.179 116.792 115.700 -0.145 0.000 2.428 3013 S HA -0.134 4.336 4.470 -0.000 0.000 0.240 3013 S C 1.614 176.194 174.600 -0.032 0.000 1.036 3013 S CA 1.466 59.621 58.200 -0.074 0.000 1.009 3013 S CB -0.692 62.475 63.200 -0.055 0.000 0.803 3013 S HN 0.431 nan 8.310 nan 0.000 0.486 3014 L N 1.149 122.360 121.223 -0.021 0.000 2.446 3014 L HA 0.332 4.672 4.340 -0.000 0.000 0.219 3014 L C 0.679 177.568 176.870 0.032 0.000 1.116 3014 L CA 0.157 55.002 54.840 0.009 0.000 0.844 3014 L CB -0.533 41.536 42.059 0.017 0.000 0.970 3014 L HN 0.165 nan 8.230 nan 0.000 0.457 3015 V N 0.833 120.767 119.914 0.034 0.000 2.872 3015 V HA 0.009 4.129 4.120 -0.000 0.000 0.307 3015 V C 0.509 176.677 176.094 0.123 0.000 1.072 3015 V CA -0.152 62.206 62.300 0.096 0.000 1.148 3015 V CB 0.356 32.237 31.823 0.098 0.000 0.954 3015 V HN 0.148 nan 8.190 nan 0.000 0.490 3016 K N 3.876 124.386 120.400 0.183 0.000 2.358 3016 K HA 0.378 4.698 4.320 -0.000 0.000 0.260 3016 K C -0.106 176.610 176.600 0.193 0.000 0.956 3016 K CA -0.629 55.744 56.287 0.143 0.000 0.834 3016 K CB 1.232 33.791 32.500 0.098 0.000 1.102 3016 K HN 0.748 nan 8.250 nan 0.000 0.431 3017 N N 1.916 120.712 118.700 0.159 0.000 2.816 3017 N HA -0.171 4.569 4.740 -0.000 0.000 0.247 3017 N C 0.400 176.092 175.510 0.302 0.000 1.100 3017 N CA 0.159 53.311 53.050 0.170 0.000 0.687 3017 N CB -0.890 37.641 38.487 0.075 0.000 1.003 3017 N HN 0.500 nan 8.380 nan 0.000 0.554 3018 L N 0.695 122.090 121.223 0.286 0.000 2.633 3018 L HA -0.070 4.270 4.340 -0.000 0.000 0.235 3018 L C 1.824 178.860 176.870 0.276 0.000 1.163 3018 L CA 1.662 56.681 54.840 0.298 0.000 0.859 3018 L CB 0.021 42.208 42.059 0.213 0.000 0.973 3018 L HN 0.181 nan 8.230 nan 0.000 0.451 3019 Q N -1.352 118.618 119.800 0.283 0.000 2.269 3019 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 3019 Q C 1.807 178.132 176.000 0.543 0.000 0.946 3019 Q CA 0.851 56.842 55.803 0.314 0.000 0.877 3019 Q CB -0.436 28.548 28.738 0.410 0.000 0.963 3019 Q HN 0.412 nan 8.270 nan 0.000 0.472 3020 N N 0.336 119.337 118.700 0.501 0.000 2.289 3020 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 3020 N C 1.164 176.938 175.510 0.439 0.000 1.016 3020 N CA 0.939 54.285 53.050 0.495 0.000 0.872 3020 N CB 0.061 38.743 38.487 0.325 0.000 0.973 3020 N HN 0.245 nan 8.380 nan 0.000 0.433 3021 I N -0.137 120.621 120.570 0.313 0.000 2.584 3021 I HA -0.147 4.023 4.170 -0.000 0.000 0.255 3021 I C 2.066 178.109 176.117 -0.124 0.000 1.145 3021 I CA 0.384 61.689 61.300 0.008 0.000 1.462 3021 I CB -1.072 36.719 38.000 -0.349 0.000 1.102 3021 I HN 0.073 nan 8.210 nan 0.000 0.433 3022 Y N 1.850 122.034 120.300 -0.194 0.000 2.128 3022 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 3022 Y C 2.275 178.081 175.900 -0.157 0.000 1.154 3022 Y CA 1.772 59.727 58.100 -0.242 0.000 1.149 3022 Y CB -0.786 37.508 38.460 -0.277 0.000 0.976 3022 Y HN 0.022 nan 8.280 nan 0.000 0.505 3023 F N -0.251 119.691 119.950 -0.014 0.000 2.451 3023 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 3023 F C 2.074 177.846 175.800 -0.047 0.000 1.101 3023 F CA 0.731 58.676 58.000 -0.093 0.000 1.436 3023 F CB -0.391 38.669 39.000 0.100 0.000 1.074 3023 F HN 0.083 nan 8.300 nan 0.000 0.553 3024 L N -1.464 119.842 121.223 0.139 0.000 2.005 3024 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 3024 L C 1.830 178.621 176.870 -0.131 0.000 1.072 3024 L CA 1.528 56.377 54.840 0.014 0.000 0.744 3024 L CB -0.691 41.354 42.059 -0.024 0.000 0.895 3024 L HN 0.129 nan 8.230 nan 0.000 0.433 3025 Y N -1.428 118.923 120.300 0.085 0.000 2.511 3025 Y HA -0.013 4.537 4.550 -0.000 0.000 0.279 3025 Y C 2.468 178.391 175.900 0.037 0.000 1.157 3025 Y CA 0.140 58.329 58.100 0.148 0.000 1.300 3025 Y CB 0.073 38.572 38.460 0.065 0.000 1.052 3025 Y HN 0.095 nan 8.280 nan 0.000 0.529 3026 E N 0.462 120.631 120.200 -0.051 0.000 2.140 3026 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 3026 E C 1.277 177.884 176.600 0.012 0.000 0.973 3026 E CA 0.367 56.658 56.400 -0.182 0.000 0.829 3026 E CB -0.176 29.083 29.700 -0.735 0.000 0.781 3026 E HN 0.339 nan 8.360 nan 0.000 0.466 3027 G N 0.930 109.774 108.800 0.073 0.000 2.599 3027 G HA2 0.114 4.074 3.960 -0.000 0.000 0.264 3027 G HA3 0.114 4.074 3.960 -0.000 0.000 0.264 3027 G C -0.218 174.777 174.900 0.159 0.000 1.200 3027 G CA -0.509 44.663 45.100 0.120 0.000 0.896 3027 G HN -0.012 nan 8.290 nan 0.000 0.536 3028 D N 0.710 121.169 120.400 0.098 0.000 2.339 3028 D HA 0.270 4.910 4.640 -0.000 0.000 0.245 3028 D C -1.511 174.715 176.300 -0.123 0.000 1.115 3028 D CA -0.427 53.597 54.000 0.039 0.000 0.917 3028 D CB 1.586 42.394 40.800 0.014 0.000 1.192 3028 D HN 0.167 nan 8.370 nan 0.000 0.428 3029 P HA 0.230 nan 4.420 nan 0.000 0.317 3029 P C -0.645 176.445 177.300 -0.350 0.000 1.307 3029 P CA -0.530 62.278 63.100 -0.488 0.000 0.749 3029 P CB 0.853 32.027 31.700 -0.876 0.000 1.377 3030 V N 0.306 120.002 119.914 -0.362 0.000 2.394 3030 V HA 0.435 4.555 4.120 -0.000 0.000 0.282 3030 V C 0.110 175.994 176.094 -0.351 0.000 1.031 3030 V CA -0.095 62.067 62.300 -0.230 0.000 0.881 3030 V CB 0.778 32.475 31.823 -0.210 0.000 0.982 3030 V HN 0.749 nan 8.190 nan 0.000 0.451 3031 T N 1.460 115.788 114.554 -0.376 0.000 3.050 3031 T HA 0.662 5.012 4.350 -0.000 0.000 0.310 3031 T C -0.947 173.462 174.700 -0.485 0.000 0.978 3031 T CA -0.714 61.132 62.100 -0.422 0.000 1.013 3031 T CB 0.820 69.380 68.868 -0.513 0.000 1.000 3031 T HN 0.662 nan 8.240 nan 0.000 0.447 3032 H N 0.910 119.889 119.070 -0.150 0.000 2.600 3032 H HA 0.554 5.110 4.556 0.000 0.000 0.357 3032 H C 0.442 175.710 175.328 -0.099 0.000 1.106 3032 H CA -0.829 55.152 56.048 -0.111 0.000 1.193 3032 H CB 1.715 31.408 29.762 -0.116 0.000 1.594 3032 H HN 0.421 nan 8.280 nan 0.000 0.526 3033 E N 1.305 121.505 120.200 -0.000 0.000 2.546 3033 E HA -0.064 4.286 4.350 -0.000 0.000 0.307 3033 E C 0.253 176.750 176.600 -0.171 0.000 0.688 3033 E CA 0.081 56.443 56.400 -0.064 0.000 1.855 3033 E CB -0.152 29.480 29.700 -0.112 0.000 1.494 3033 E HN 0.582 nan 8.360 nan 0.000 0.550 3034 N N 1.349 119.819 118.700 -0.383 0.000 2.605 3034 N HA 0.075 4.815 4.740 -0.000 0.000 0.282 3034 N C -0.769 174.682 175.510 -0.098 0.000 1.206 3034 N CA -0.296 52.506 53.050 -0.413 0.000 1.074 3034 N CB -0.107 38.088 38.487 -0.487 0.000 1.434 3034 N HN -0.031 nan 8.380 nan 0.000 0.506 3035 V N 0.019 119.933 119.914 -0.000 0.000 2.769 3035 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 3035 V C -0.397 175.824 176.094 0.211 0.000 1.061 3035 V CA -1.137 61.218 62.300 0.092 0.000 0.931 3035 V CB 1.832 33.700 31.823 0.075 0.000 1.010 3035 V HN 0.244 nan 8.190 nan 0.000 0.433 3036 K N 2.275 122.796 120.400 0.203 0.000 2.221 3036 K HA 0.624 4.944 4.320 -0.000 0.000 0.258 3036 K C 0.195 176.802 176.600 0.012 0.000 0.944 3036 K CA 0.036 56.409 56.287 0.143 0.000 0.823 3036 K CB 1.747 34.280 32.500 0.056 0.000 1.113 3036 K HN 1.199 nan 8.250 nan 0.000 0.431 3037 S N 2.114 117.663 115.700 -0.253 0.000 2.562 3037 S HA 0.060 4.529 4.470 -0.000 0.000 0.281 3037 S C 0.632 174.996 174.600 -0.393 0.000 1.333 3037 S CA -0.543 57.152 58.200 -0.842 0.000 1.052 3037 S CB 1.406 64.195 63.200 -0.685 0.000 0.884 3037 S HN 0.484 nan 8.310 nan 0.000 0.506 3038 V N 1.237 120.925 119.914 -0.377 0.000 3.572 3038 V HA 0.256 4.376 4.120 -0.000 0.000 0.260 3038 V C 0.260 176.259 176.094 -0.159 0.000 1.324 3038 V CA 0.937 63.124 62.300 -0.188 0.000 1.068 3038 V CB 0.222 31.973 31.823 -0.120 0.000 0.837 3038 V HN 1.028 nan 8.190 nan 0.000 0.450 3039 D N -0.891 119.390 120.400 -0.197 0.000 2.904 3039 D HA 0.432 5.072 4.640 -0.000 0.000 0.290 3039 D C -1.225 174.985 176.300 -0.149 0.000 1.180 3039 D CA -0.297 53.620 54.000 -0.139 0.000 1.065 3039 D CB 2.095 42.832 40.800 -0.105 0.000 1.386 3039 D HN 0.135 nan 8.370 nan 0.000 0.599 3040 Q N 0.947 120.680 119.800 -0.112 0.000 2.887 3040 Q HA 0.132 4.472 4.340 -0.000 0.000 0.211 3040 Q C -1.035 174.913 176.000 -0.087 0.000 0.879 3040 Q CA -0.260 55.479 55.803 -0.107 0.000 1.210 3040 Q CB 0.793 29.476 28.738 -0.091 0.000 1.663 3040 Q HN 0.343 nan 8.270 nan 0.000 0.582 3041 L N 4.533 125.697 121.223 -0.099 0.000 2.013 3041 L HA 0.342 4.682 4.340 -0.000 0.000 0.204 3041 L C -0.156 176.674 176.870 -0.066 0.000 1.081 3041 L CA 1.537 56.332 54.840 -0.076 0.000 0.751 3041 L CB 0.166 42.177 42.059 -0.080 0.000 0.901 3041 L HN 0.645 nan 8.230 nan 0.000 0.440 3042 L N -1.103 120.056 121.223 -0.107 0.000 2.332 3042 L HA 0.292 4.632 4.340 -0.000 0.000 0.269 3042 L C 1.641 178.467 176.870 -0.073 0.000 1.016 3042 L CA -0.452 54.353 54.840 -0.057 0.000 0.809 3042 L CB 1.463 43.519 42.059 -0.004 0.000 1.280 3042 L HN -0.008 nan 8.230 nan 0.000 0.447 3043 S N -0.657 115.065 115.700 0.036 0.000 2.419 3043 S HA -0.168 4.301 4.470 -0.000 0.000 0.235 3043 S C 1.477 176.113 174.600 0.060 0.000 1.019 3043 S CA 1.264 59.491 58.200 0.045 0.000 0.982 3043 S CB -0.431 62.813 63.200 0.073 0.000 0.789 3043 S HN 0.749 nan 8.310 nan 0.000 0.490 3044 H N 1.294 120.376 119.070 0.021 0.000 2.539 3044 H HA 0.242 4.798 4.556 -0.000 0.000 0.267 3044 H C -0.290 175.062 175.328 0.040 0.000 0.982 3044 H CA 0.355 56.425 56.048 0.036 0.000 1.146 3044 H CB -0.357 29.430 29.762 0.042 0.000 1.382 3044 H HN 0.504 nan 8.280 nan 0.000 0.577 3045 D N 0.449 120.639 120.400 -0.350 0.000 2.533 3045 D HA 0.578 5.218 4.640 -0.000 0.000 0.247 3045 D C -0.668 175.557 176.300 -0.125 0.000 1.056 3045 D CA -0.935 52.918 54.000 -0.244 0.000 1.054 3045 D CB 1.750 42.330 40.800 -0.366 0.000 1.400 3045 D HN 0.132 nan 8.370 nan 0.000 0.533 3046 L N -0.397 120.782 121.223 -0.075 0.000 2.445 3046 L HA 0.534 4.874 4.340 -0.000 0.000 0.262 3046 L C -0.845 175.970 176.870 -0.093 0.000 0.974 3046 L CA -0.945 53.837 54.840 -0.096 0.000 0.822 3046 L CB 2.075 44.108 42.059 -0.042 0.000 1.339 3046 L HN 0.391 nan 8.230 nan 0.000 0.409 3047 I N 1.415 121.855 120.570 -0.216 0.000 2.493 3047 I HA 0.474 4.644 4.170 -0.000 0.000 0.298 3047 I C -1.206 174.732 176.117 -0.298 0.000 0.998 3047 I CA -0.672 60.545 61.300 -0.138 0.000 1.137 3047 I CB 1.753 39.686 38.000 -0.112 0.000 1.310 3047 I HN 0.359 nan 8.210 nan 0.000 0.445 3048 Y N 2.348 122.588 120.300 -0.100 0.000 2.499 3048 Y HA 0.309 4.859 4.550 0.000 0.000 0.347 3048 Y C 0.116 175.960 175.900 -0.094 0.000 0.987 3048 Y CA -0.911 57.130 58.100 -0.098 0.000 1.044 3048 Y CB 1.388 39.771 38.460 -0.129 0.000 1.245 3048 Y HN 0.433 nan 8.280 nan 0.000 0.461 3049 N N 2.007 120.744 118.700 0.062 0.000 3.188 3049 N HA 0.380 5.120 4.740 -0.000 0.000 0.279 3049 N C -1.463 174.036 175.510 -0.018 0.000 1.213 3049 N CA -0.229 52.829 53.050 0.013 0.000 1.138 3049 N CB 0.275 38.760 38.487 -0.003 0.000 1.417 3049 N HN 0.392 nan 8.380 nan 0.000 0.526 3050 V N -1.580 118.301 119.914 -0.055 0.000 2.823 3050 V HA 0.650 4.770 4.120 -0.000 0.000 0.312 3050 V C -0.087 175.959 176.094 -0.080 0.000 1.072 3050 V CA -0.734 61.453 62.300 -0.190 0.000 0.937 3050 V CB 1.971 33.347 31.823 -0.745 0.000 1.013 3050 V HN 0.033 nan 8.190 nan 0.000 0.430 3051 S N 1.402 117.051 115.700 -0.085 0.000 2.503 3051 S HA 0.983 5.453 4.470 -0.000 0.000 0.301 3051 S C 0.118 174.505 174.600 -0.355 0.000 1.087 3051 S CA 0.034 58.071 58.200 -0.271 0.000 1.042 3051 S CB 1.626 64.726 63.200 -0.167 0.000 1.043 3051 S HN 1.608 nan 8.310 nan 0.000 0.489 3052 G N 1.758 109.996 108.800 -0.937 0.000 2.660 3052 G HA2 0.614 4.574 3.960 -0.000 0.000 0.290 3052 G HA3 0.614 4.574 3.960 -0.000 0.000 0.290 3052 G C -3.528 171.053 174.900 -0.532 0.000 1.432 3052 G CA -1.323 43.409 45.100 -0.613 0.000 0.807 3052 G HN 0.401 nan 8.290 nan 0.000 0.485 3053 P HA 0.116 nan 4.420 nan 0.000 0.261 3053 P C 0.112 177.424 177.300 0.020 0.000 1.183 3053 P CA 0.432 63.489 63.100 -0.072 0.000 0.761 3053 P CB 0.339 32.034 31.700 -0.008 0.000 0.785 3054 N N -0.089 118.606 118.700 -0.008 0.000 2.994 3054 N HA -0.196 4.544 4.740 -0.000 0.000 0.221 3054 N C -0.328 175.320 175.510 0.231 0.000 0.900 3054 N CA 1.359 54.444 53.050 0.058 0.000 1.008 3054 N CB -1.730 36.765 38.487 0.014 0.000 1.053 3054 N HN 0.668 nan 8.380 nan 0.000 0.580 3055 Y N -1.865 118.489 120.300 0.090 0.000 2.552 3055 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 3055 Y C -0.646 175.273 175.900 0.033 0.000 1.094 3055 Y CA -1.013 57.139 58.100 0.087 0.000 1.028 3055 Y CB 1.006 39.535 38.460 0.115 0.000 1.321 3055 Y HN -0.279 nan 8.280 nan 0.000 0.456 3056 D N 1.592 122.057 120.400 0.109 0.000 2.500 3056 D HA 0.182 4.822 4.640 -0.000 0.000 0.217 3056 D C -0.587 175.777 176.300 0.107 0.000 1.159 3056 D CA 0.259 54.269 54.000 0.017 0.000 0.828 3056 D CB 0.949 41.746 40.800 -0.006 0.000 1.039 3056 D HN 0.532 nan 8.370 nan 0.000 0.512 3057 K N 0.762 121.289 120.400 0.212 0.000 2.464 3057 K HA 0.525 4.845 4.320 -0.000 0.000 0.253 3057 K C -1.573 175.074 176.600 0.078 0.000 0.933 3057 K CA -0.814 55.545 56.287 0.121 0.000 0.801 3057 K CB 3.021 35.551 32.500 0.049 0.000 1.271 3057 K HN -0.157 nan 8.250 nan 0.000 0.430 3058 L N 2.246 123.459 121.223 -0.016 0.000 2.410 3058 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 3058 L C -1.440 175.365 176.870 -0.107 0.000 0.983 3058 L CA -0.283 54.450 54.840 -0.179 0.000 0.822 3058 L CB 1.635 43.535 42.059 -0.265 0.000 1.285 3058 L HN 0.545 nan 8.230 nan 0.000 0.409 3059 K N 2.350 122.633 120.400 -0.194 0.000 2.345 3059 K HA 0.625 4.945 4.320 -0.000 0.000 0.255 3059 K C -1.361 175.114 176.600 -0.208 0.000 0.934 3059 K CA -0.455 55.739 56.287 -0.155 0.000 0.801 3059 K CB 1.839 34.232 32.500 -0.178 0.000 1.137 3059 K HN 0.633 nan 8.250 nan 0.000 0.424 3060 T N 3.016 117.494 114.554 -0.127 0.000 2.833 3060 T HA 0.222 4.572 4.350 -0.000 0.000 0.297 3060 T C -1.067 173.562 174.700 -0.117 0.000 1.015 3060 T CA -0.616 61.401 62.100 -0.137 0.000 0.963 3060 T CB 0.662 69.488 68.868 -0.070 0.000 0.955 3060 T HN 0.607 nan 8.240 nan 0.000 0.449 3061 E N 5.180 125.271 120.200 -0.182 0.000 2.029 3061 E HA 0.228 4.578 4.350 -0.000 0.000 0.276 3061 E C 0.204 176.889 176.600 0.142 0.000 1.163 3061 E CA -0.162 56.204 56.400 -0.057 0.000 0.909 3061 E CB 0.747 30.411 29.700 -0.061 0.000 1.046 3061 E HN 0.591 nan 8.360 nan 0.000 0.406 3062 L N 2.403 123.709 121.223 0.139 0.000 2.505 3062 L HA 0.103 4.443 4.340 -0.000 0.000 0.226 3062 L C 2.032 179.040 176.870 0.229 0.000 1.211 3062 L CA -0.116 54.830 54.840 0.178 0.000 0.828 3062 L CB 0.236 42.396 42.059 0.167 0.000 1.331 3062 L HN 0.476 nan 8.230 nan 0.000 0.513 3063 K N 0.026 120.533 120.400 0.178 0.000 2.044 3063 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 3063 K C 0.345 177.019 176.600 0.123 0.000 1.049 3063 K CA 1.878 58.244 56.287 0.132 0.000 0.927 3063 K CB 0.105 32.662 32.500 0.095 0.000 0.713 3063 K HN 0.836 nan 8.250 nan 0.000 0.443 3064 N N -3.317 115.474 118.700 0.151 0.000 3.517 3064 N HA -0.080 4.660 4.740 -0.000 0.000 0.329 3064 N C 0.191 175.801 175.510 0.167 0.000 1.569 3064 N CA -0.568 52.568 53.050 0.143 0.000 0.852 3064 N CB 0.305 38.831 38.487 0.066 0.000 1.955 3064 N HN -0.015 nan 8.380 nan 0.000 0.555 3065 Q N 0.028 119.902 119.800 0.122 0.000 2.245 3065 Q HA 0.064 4.404 4.340 -0.000 0.000 0.201 3065 Q C 0.814 176.852 176.000 0.062 0.000 0.955 3065 Q CA 1.336 57.195 55.803 0.093 0.000 0.870 3065 Q CB -0.158 28.622 28.738 0.070 0.000 0.945 3065 Q HN 0.532 nan 8.270 nan 0.000 0.461 3066 E N 1.162 121.393 120.200 0.052 0.000 2.077 3066 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 3066 E C 1.833 178.449 176.600 0.028 0.000 0.989 3066 E CA 1.647 58.063 56.400 0.028 0.000 0.800 3066 E CB -0.107 29.604 29.700 0.019 0.000 0.746 3066 E HN 0.409 nan 8.360 nan 0.000 0.452 3067 M N -0.400 119.240 119.600 0.067 0.000 2.419 3067 M HA 0.048 4.528 4.480 -0.000 0.000 0.264 3067 M C 1.894 178.296 176.300 0.170 0.000 1.082 3067 M CA 1.037 56.398 55.300 0.102 0.000 1.119 3067 M CB 0.181 32.882 32.600 0.167 0.000 1.398 3067 M HN 0.183 nan 8.290 nan 0.000 0.453 3068 A N 0.049 122.957 122.820 0.147 0.000 1.872 3068 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 3068 A C 2.125 179.770 177.584 0.102 0.000 1.187 3068 A CA 1.959 54.090 52.037 0.155 0.000 0.614 3068 A CB -1.425 17.629 19.000 0.090 0.000 0.826 3068 A HN 0.623 nan 8.150 nan 0.000 0.442 3069 T N -1.713 112.868 114.554 0.044 0.000 2.946 3069 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 3069 T C 1.642 176.329 174.700 -0.023 0.000 1.104 3069 T CA 1.504 63.610 62.100 0.010 0.000 1.114 3069 T CB -0.435 68.431 68.868 -0.004 0.000 0.867 3069 T HN 0.202 nan 8.240 nan 0.000 0.513 3070 L N -0.439 120.744 121.223 -0.067 0.000 2.072 3070 L HA 0.303 4.643 4.340 -0.000 0.000 0.205 3070 L C 1.769 178.459 176.870 -0.300 0.000 1.079 3070 L CA 1.581 56.278 54.840 -0.239 0.000 0.752 3070 L CB -0.405 41.402 42.059 -0.421 0.000 0.906 3070 L HN 0.308 nan 8.230 nan 0.000 0.436 3071 F N -1.287 118.689 119.950 0.043 0.000 2.749 3071 F HA 0.113 4.640 4.527 -0.000 0.000 0.300 3071 F C 2.093 177.924 175.800 0.051 0.000 1.103 3071 F CA 0.027 58.066 58.000 0.066 0.000 1.342 3071 F CB -0.167 38.893 39.000 0.099 0.000 1.098 3071 F HN -0.016 nan 8.300 nan 0.000 0.586 3072 K N 1.321 121.807 120.400 0.143 0.000 2.030 3072 K HA -0.242 4.078 4.320 -0.000 0.000 0.222 3072 K C 1.069 177.686 176.600 0.028 0.000 1.056 3072 K CA 2.453 58.772 56.287 0.053 0.000 0.957 3072 K CB -0.545 31.962 32.500 0.012 0.000 0.727 3072 K HN 0.161 nan 8.250 nan 0.000 0.452 3073 D N -0.062 120.357 120.400 0.031 0.000 2.349 3073 D HA 0.026 4.666 4.640 -0.000 0.000 0.214 3073 D C -0.151 176.185 176.300 0.059 0.000 1.063 3073 D CA 0.128 54.143 54.000 0.025 0.000 0.847 3073 D CB 0.352 41.157 40.800 0.008 0.000 0.933 3073 D HN 0.276 nan 8.370 nan 0.000 0.513 3074 K N 1.226 121.690 120.400 0.107 0.000 2.098 3074 K HA 0.243 4.563 4.320 -0.000 0.000 0.257 3074 K C 0.243 176.956 176.600 0.190 0.000 0.999 3074 K CA -0.589 55.783 56.287 0.143 0.000 0.924 3074 K CB 1.072 33.675 32.500 0.171 0.000 1.028 3074 K HN -0.194 nan 8.250 nan 0.000 0.466 3075 N N 2.230 121.038 118.700 0.180 0.000 2.439 3075 N HA 0.084 4.824 4.740 -0.000 0.000 0.243 3075 N C -0.451 175.202 175.510 0.239 0.000 1.088 3075 N CA -0.093 53.072 53.050 0.192 0.000 0.940 3075 N CB 0.863 39.459 38.487 0.182 0.000 1.180 3075 N HN 0.329 nan 8.380 nan 0.000 0.505 3076 V N -0.667 119.381 119.914 0.224 0.000 2.881 3076 V HA 0.561 4.681 4.120 -0.000 0.000 0.316 3076 V C -0.053 176.084 176.094 0.071 0.000 1.070 3076 V CA -0.993 61.412 62.300 0.175 0.000 0.976 3076 V CB 2.237 34.132 31.823 0.120 0.000 1.038 3076 V HN 0.221 nan 8.190 nan 0.000 0.446 3077 D N 1.561 121.999 120.400 0.062 0.000 2.253 3077 D HA 0.642 5.282 4.640 -0.000 0.000 0.249 3077 D C -0.543 175.709 176.300 -0.080 0.000 1.049 3077 D CA 0.072 54.091 54.000 0.032 0.000 0.929 3077 D CB 1.989 42.866 40.800 0.128 0.000 1.176 3077 D HN 0.621 nan 8.370 nan 0.000 0.437 3078 I N 1.637 122.152 120.570 -0.091 0.000 2.466 3078 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 3078 I C -1.252 174.823 176.117 -0.070 0.000 1.026 3078 I CA -0.832 60.383 61.300 -0.142 0.000 1.078 3078 I CB 1.774 39.623 38.000 -0.251 0.000 1.249 3078 I HN 0.248 nan 8.210 nan 0.000 0.429 3079 Y N 5.332 125.533 120.300 -0.164 0.000 2.400 3079 Y HA 0.633 5.183 4.550 -0.000 0.000 0.335 3079 Y C -0.160 175.610 175.900 -0.217 0.000 1.066 3079 Y CA -0.506 57.493 58.100 -0.169 0.000 1.285 3079 Y CB 1.495 39.879 38.460 -0.127 0.000 1.103 3079 Y HN 0.597 nan 8.280 nan 0.000 0.490 3080 G N 2.155 110.886 108.800 -0.117 0.000 2.642 3080 G HA2 0.525 4.485 3.960 -0.000 0.000 0.293 3080 G HA3 0.525 4.485 3.960 -0.000 0.000 0.293 3080 G C -1.900 172.869 174.900 -0.217 0.000 1.341 3080 G CA -0.800 44.215 45.100 -0.141 0.000 0.916 3080 G HN 0.256 nan 8.290 nan 0.000 0.474 3081 V N 1.811 121.636 119.914 -0.148 0.000 2.334 3081 V HA 0.265 4.385 4.120 -0.000 0.000 0.267 3081 V C -0.191 175.872 176.094 -0.052 0.000 1.040 3081 V CA -0.553 61.672 62.300 -0.125 0.000 0.866 3081 V CB 0.226 32.021 31.823 -0.046 0.000 1.019 3081 V HN 0.838 nan 8.190 nan 0.000 0.468 3082 E N 5.302 125.402 120.200 -0.166 0.000 2.319 3082 E HA 0.606 4.956 4.350 -0.000 0.000 0.268 3082 E C -0.632 175.860 176.600 -0.180 0.000 1.050 3082 E CA -0.558 55.662 56.400 -0.300 0.000 0.878 3082 E CB 0.739 30.118 29.700 -0.535 0.000 1.066 3082 E HN 0.636 nan 8.360 nan 0.000 0.406 3083 Y N -1.209 118.918 120.300 -0.288 0.000 2.634 3083 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 3083 Y C -0.679 175.008 175.900 -0.354 0.000 1.058 3083 Y CA -1.273 56.755 58.100 -0.120 0.000 1.081 3083 Y CB 0.745 39.249 38.460 0.073 0.000 1.295 3083 Y HN 0.487 nan 8.280 nan 0.000 0.487 3084 Y N -1.611 118.862 120.300 0.288 0.000 2.652 3084 Y HA 0.231 4.781 4.550 -0.000 0.000 0.274 3084 Y C 0.788 176.879 175.900 0.319 0.000 1.148 3084 Y CA -0.099 58.101 58.100 0.166 0.000 1.219 3084 Y CB -0.106 38.405 38.460 0.086 0.000 1.337 3084 Y HN 0.741 nan 8.280 nan 0.000 0.490 3085 H N 3.040 122.341 119.070 0.386 0.000 3.004 3085 H HA 0.132 4.688 4.556 -0.000 0.000 0.316 3085 H C 0.363 175.843 175.328 0.253 0.000 1.014 3085 H CA 0.699 56.887 56.048 0.233 0.000 1.454 3085 H CB 0.138 29.980 29.762 0.133 0.000 1.472 3085 H HN 0.382 nan 8.280 nan 0.000 0.571 3086 L N 3.368 124.640 121.223 0.081 0.000 4.447 3086 L HA -0.238 4.102 4.340 -0.000 0.000 0.400 3086 L C 0.491 177.483 176.870 0.205 0.000 1.110 3086 L CA 0.060 54.919 54.840 0.032 0.000 1.010 3086 L CB -2.155 39.867 42.059 -0.062 0.000 2.154 3086 L HN 0.611 nan 8.230 nan 0.000 0.685 3087 C N 1.080 120.506 119.300 0.210 0.000 2.438 3087 C HA 0.626 5.086 4.460 -0.000 0.000 0.366 3087 C C 1.269 176.291 174.990 0.054 0.000 1.390 3087 C CA 0.269 59.346 59.018 0.099 0.000 1.725 3087 C CB -1.023 26.707 27.740 -0.017 0.000 2.664 3087 C HN 0.310 nan 8.230 nan 0.000 0.578 3088 Y N 0.896 121.228 120.300 0.054 0.000 2.304 3088 Y HA 0.689 5.239 4.550 -0.000 0.000 0.327 3088 Y C 0.271 176.178 175.900 0.012 0.000 1.209 3088 Y CA -0.409 57.712 58.100 0.037 0.000 1.299 3088 Y CB 0.403 38.885 38.460 0.036 0.000 1.249 3088 Y HN 0.466 nan 8.280 nan 0.000 0.519 3089 L N 0.932 122.160 121.223 0.008 0.000 2.860 3089 L HA 0.372 4.712 4.340 -0.000 0.000 0.251 3089 L C 0.371 177.241 176.870 -0.001 0.000 1.041 3089 L CA 0.767 55.603 54.840 -0.006 0.000 0.985 3089 L CB 0.548 42.597 42.059 -0.016 0.000 1.656 3089 L HN 1.344 nan 8.230 nan 0.000 0.526 3090 C N -3.491 115.813 119.300 0.007 0.000 2.741 3090 C HA 0.444 4.904 4.460 -0.000 0.000 0.309 3090 C C 1.092 176.089 174.990 0.011 0.000 1.231 3090 C CA -0.770 58.252 59.018 0.007 0.000 1.177 3090 C CB 0.429 28.170 27.740 0.001 0.000 1.285 3090 C HN 0.274 nan 8.230 nan 0.000 0.487 3091 E N -0.800 119.406 120.200 0.011 0.000 2.533 3091 E HA 0.254 4.604 4.350 -0.000 0.000 0.201 3091 E C 0.769 177.375 176.600 0.009 0.000 1.097 3091 E CA 1.444 57.851 56.400 0.012 0.000 0.887 3091 E CB -1.247 28.459 29.700 0.010 0.000 0.855 3091 E HN 1.851 nan 8.360 nan 0.000 0.540 3092 N N -0.048 118.656 118.700 0.007 0.000 2.538 3092 N HA 0.627 5.367 4.740 -0.000 0.000 0.291 3092 N C 0.223 175.736 175.510 0.005 0.000 1.323 3092 N CA 0.351 53.404 53.050 0.004 0.000 0.934 3092 N CB 0.608 39.095 38.487 -0.000 0.000 1.255 3092 N HN 1.095 nan 8.380 nan 0.000 0.509 3093 A N -0.220 122.607 122.820 0.011 0.000 1.794 3093 A HA 0.315 4.635 4.320 -0.000 0.000 0.248 3093 A C 0.444 178.046 177.584 0.030 0.000 1.467 3093 A CA -0.253 51.794 52.037 0.017 0.000 1.390 3093 A CB -0.690 18.317 19.000 0.010 0.000 1.000 3093 A HN 0.322 nan 8.150 nan 0.000 0.703 3094 E N 0.754 120.973 120.200 0.031 0.000 2.028 3094 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 3094 E C 0.680 177.319 176.600 0.065 0.000 0.984 3094 E CA 0.634 57.059 56.400 0.041 0.000 0.800 3094 E CB 0.072 29.788 29.700 0.025 0.000 0.758 3094 E HN 0.619 nan 8.360 nan 0.000 0.448 3095 R N 2.117 122.656 120.500 0.064 0.000 3.688 3095 R HA 0.075 4.415 4.340 -0.000 0.000 0.194 3095 R C -0.712 175.685 176.300 0.162 0.000 1.677 3095 R CA -0.114 56.050 56.100 0.106 0.000 1.351 3095 R CB -0.148 30.192 30.300 0.067 0.000 1.338 3095 R HN 0.052 nan 8.270 nan 0.000 0.731 3096 S N -0.381 115.420 115.700 0.169 0.000 2.502 3096 S HA 0.760 5.230 4.470 -0.000 0.000 0.304 3096 S C -0.349 174.284 174.600 0.055 0.000 1.097 3096 S CA -1.011 57.254 58.200 0.109 0.000 1.045 3096 S CB 2.354 65.576 63.200 0.038 0.000 1.019 3096 S HN 0.349 nan 8.310 nan 0.000 0.481 3097 A N 1.394 124.118 122.820 -0.160 0.000 2.322 3097 A HA 0.867 5.187 4.320 -0.000 0.000 0.327 3097 A C -0.584 176.625 177.584 -0.624 0.000 1.134 3097 A CA -0.784 50.901 52.037 -0.588 0.000 0.831 3097 A CB 0.889 19.366 19.000 -0.872 0.000 1.288 3097 A HN 1.002 nan 8.150 nan 0.000 0.472 3098 C N 0.493 119.268 119.300 -0.874 0.000 2.686 3098 C HA 0.756 5.216 4.460 -0.000 0.000 0.318 3098 C C -0.411 174.068 174.990 -0.852 0.000 1.160 3098 C CA -0.397 58.109 59.018 -0.854 0.000 1.396 3098 C CB 0.346 27.474 27.740 -1.020 0.000 1.924 3098 C HN 0.851 nan 8.230 nan 0.000 0.471 3099 I N -0.588 119.672 120.570 -0.517 0.000 3.191 3099 I HA 0.737 4.907 4.170 -0.000 0.000 0.313 3099 I C -1.888 174.116 176.117 -0.189 0.000 1.193 3099 I CA -0.907 60.251 61.300 -0.237 0.000 0.968 3099 I CB 1.810 39.696 38.000 -0.190 0.000 1.262 3099 I HN 0.510 nan 8.210 nan 0.000 0.456 3100 Y N 1.874 122.225 120.300 0.086 0.000 2.377 3100 Y HA 0.682 5.232 4.550 -0.000 0.000 0.339 3100 Y C 1.150 177.097 175.900 0.078 0.000 1.011 3100 Y CA 0.629 58.794 58.100 0.107 0.000 1.093 3100 Y CB 1.586 40.140 38.460 0.156 0.000 1.201 3100 Y HN 1.080 nan 8.280 nan 0.000 0.455 3101 G N 1.934 110.843 108.800 0.181 0.000 2.651 3101 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.315 3101 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.315 3101 G C 1.098 175.987 174.900 -0.018 0.000 1.258 3101 G CA 0.539 45.687 45.100 0.081 0.000 1.002 3101 G HN 1.954 nan 8.290 nan 0.000 0.551 3102 G N -2.598 106.180 108.800 -0.037 0.000 2.203 3102 G HA2 0.086 4.046 3.960 -0.000 0.000 0.263 3102 G HA3 0.086 4.046 3.960 -0.000 0.000 0.263 3102 G C 0.295 175.109 174.900 -0.142 0.000 1.012 3102 G CA 1.140 46.191 45.100 -0.083 0.000 0.749 3102 G HN 1.779 nan 8.290 nan 0.000 0.512 3103 V N 1.263 121.033 119.914 -0.241 0.000 2.417 3103 V HA 0.811 4.931 4.120 -0.000 0.000 0.291 3103 V C 0.561 176.332 176.094 -0.539 0.000 1.024 3103 V CA 0.256 62.298 62.300 -0.430 0.000 0.861 3103 V CB 1.761 33.208 31.823 -0.627 0.000 0.985 3103 V HN 0.816 nan 8.190 nan 0.000 0.436 3104 T N 1.305 115.673 114.554 -0.310 0.000 2.906 3104 T HA 0.513 4.863 4.350 -0.000 0.000 0.295 3104 T C -0.539 174.206 174.700 0.076 0.000 1.075 3104 T CA -1.013 61.035 62.100 -0.086 0.000 1.005 3104 T CB 1.675 70.549 68.868 0.010 0.000 1.136 3104 T HN 0.391 nan 8.240 nan 0.000 0.498 3105 N N 1.047 119.904 118.700 0.262 0.000 2.530 3105 N HA 0.142 4.882 4.740 -0.000 0.000 0.273 3105 N C 0.774 176.418 175.510 0.224 0.000 1.173 3105 N CA -0.131 53.087 53.050 0.279 0.000 0.967 3105 N CB 1.129 39.772 38.487 0.260 0.000 1.109 3105 N HN 0.900 nan 8.380 nan 0.000 0.453 3106 H N 2.287 121.443 119.070 0.144 0.000 2.343 3106 H HA 0.169 4.725 4.556 -0.000 0.000 0.303 3106 H C 0.202 175.591 175.328 0.101 0.000 1.068 3106 H CA 0.958 57.087 56.048 0.135 0.000 1.359 3106 H CB -0.177 29.637 29.762 0.087 0.000 1.402 3106 H HN 0.658 nan 8.280 nan 0.000 0.515 3107 A N 0.197 122.908 122.820 -0.181 0.000 2.561 3107 A HA 0.356 4.676 4.320 -0.000 0.000 0.251 3107 A C 1.601 179.106 177.584 -0.132 0.000 1.062 3107 A CA 0.645 52.544 52.037 -0.230 0.000 0.761 3107 A CB -1.358 17.610 19.000 -0.053 0.000 0.986 3107 A HN 1.161 nan 8.150 nan 0.000 0.510 3108 G N 2.127 110.830 108.800 -0.162 0.000 2.258 3108 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.274 3108 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.274 3108 G C 0.465 175.373 174.900 0.013 0.000 1.021 3108 G CA 0.762 45.827 45.100 -0.058 0.000 0.798 3108 G HN 1.061 nan 8.290 nan 0.000 0.507 3109 N N -0.832 117.912 118.700 0.073 0.000 2.200 3109 N HA 0.077 4.817 4.740 -0.000 0.000 0.224 3109 N C 0.118 175.730 175.510 0.169 0.000 1.179 3109 N CA -0.324 52.801 53.050 0.124 0.000 0.877 3109 N CB 0.302 38.867 38.487 0.129 0.000 1.072 3109 N HN 0.599 nan 8.380 nan 0.000 0.519 3110 H N 0.451 119.511 119.070 -0.016 0.000 2.479 3110 H HA 0.329 4.885 4.556 -0.000 0.000 0.335 3110 H C -0.499 174.834 175.328 0.009 0.000 1.142 3110 H CA -0.529 55.525 56.048 0.009 0.000 1.234 3110 H CB 2.217 31.991 29.762 0.019 0.000 1.503 3110 H HN 0.023 nan 8.280 nan 0.000 0.510 3111 L N 1.634 122.913 121.223 0.094 0.000 2.307 3111 L HA 0.196 4.536 4.340 -0.000 0.000 0.284 3111 L C 1.463 178.377 176.870 0.074 0.000 1.023 3111 L CA -0.226 54.649 54.840 0.059 0.000 0.810 3111 L CB 1.534 43.605 42.059 0.021 0.000 1.231 3111 L HN 0.855 nan 8.230 nan 0.000 0.423 3112 E N 4.442 124.678 120.200 0.061 0.000 2.338 3112 E HA -0.027 4.323 4.350 -0.000 0.000 0.197 3112 E C 0.522 177.149 176.600 0.045 0.000 1.007 3112 E CA 0.959 57.394 56.400 0.057 0.000 0.849 3112 E CB 0.019 29.744 29.700 0.042 0.000 0.774 3112 E HN 0.372 nan 8.360 nan 0.000 0.506 3113 I N 0.558 121.149 120.570 0.035 0.000 2.468 3113 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 3113 I C -2.851 173.278 176.117 0.020 0.000 1.039 3113 I CA -3.351 57.965 61.300 0.026 0.000 1.074 3113 I CB 1.404 39.416 38.000 0.019 0.000 1.228 3113 I HN -0.136 nan 8.210 nan 0.000 0.436 3114 P HA 0.036 nan 4.420 nan 0.000 0.264 3114 P C 0.008 177.308 177.300 0.001 0.000 1.173 3114 P CA 0.351 63.457 63.100 0.010 0.000 0.761 3114 P CB 0.366 32.076 31.700 0.017 0.000 0.794 3115 K N 3.298 123.693 120.400 -0.009 0.000 2.300 3115 K HA 0.236 4.556 4.320 -0.000 0.000 0.264 3115 K C 0.249 176.834 176.600 -0.025 0.000 1.083 3115 K CA -0.796 55.482 56.287 -0.016 0.000 0.958 3115 K CB -0.353 32.137 32.500 -0.017 0.000 1.318 3115 K HN 0.541 nan 8.250 nan 0.000 0.448 3116 K N 1.495 121.877 120.400 -0.029 0.000 2.249 3116 K HA 0.595 4.915 4.320 -0.000 0.000 0.280 3116 K C -0.591 175.968 176.600 -0.069 0.000 1.033 3116 K CA -0.438 55.821 56.287 -0.047 0.000 0.946 3116 K CB 0.784 33.258 32.500 -0.043 0.000 1.005 3116 K HN 0.447 nan 8.250 nan 0.000 0.469 3117 I N 2.400 122.910 120.570 -0.100 0.000 2.433 3117 I HA 0.145 4.315 4.170 -0.000 0.000 0.292 3117 I C -0.650 175.343 176.117 -0.207 0.000 1.001 3117 I CA -1.454 59.771 61.300 -0.125 0.000 1.119 3117 I CB 2.148 40.085 38.000 -0.105 0.000 1.289 3117 I HN 0.362 nan 8.210 nan 0.000 0.438 3118 V N 7.005 126.795 119.914 -0.206 0.000 2.353 3118 V HA 0.134 4.254 4.120 -0.000 0.000 0.264 3118 V C 0.298 176.179 176.094 -0.355 0.000 1.049 3118 V CA -0.621 61.513 62.300 -0.276 0.000 0.896 3118 V CB 1.008 32.719 31.823 -0.186 0.000 1.025 3118 V HN 0.405 nan 8.190 nan 0.000 0.475 3119 V N 6.262 125.823 119.914 -0.589 0.000 2.446 3119 V HA 0.117 4.237 4.120 -0.000 0.000 0.276 3119 V C 0.675 176.512 176.094 -0.429 0.000 1.030 3119 V CA -0.285 61.639 62.300 -0.626 0.000 1.033 3119 V CB 0.370 31.513 31.823 -1.132 0.000 0.993 3119 V HN 0.770 nan 8.190 nan 0.000 0.477 3120 K N 4.474 124.682 120.400 -0.320 0.000 2.231 3120 K HA 0.398 4.718 4.320 -0.000 0.000 0.275 3120 K C -0.687 175.729 176.600 -0.305 0.000 1.105 3120 K CA -0.301 55.832 56.287 -0.257 0.000 0.931 3120 K CB 1.136 33.499 32.500 -0.228 0.000 1.296 3120 K HN 0.501 nan 8.250 nan 0.000 0.446 3121 V N 2.267 122.058 119.914 -0.206 0.000 2.432 3121 V HA 0.115 4.235 4.120 -0.000 0.000 0.275 3121 V C 0.188 176.127 176.094 -0.258 0.000 1.043 3121 V CA -0.381 61.786 62.300 -0.223 0.000 0.925 3121 V CB 1.413 33.222 31.823 -0.023 0.000 0.985 3121 V HN 0.607 nan 8.190 nan 0.000 0.466 3122 S N 5.775 121.227 115.700 -0.412 0.000 2.454 3122 S HA 0.715 5.185 4.470 -0.000 0.000 0.306 3122 S C -0.656 173.832 174.600 -0.186 0.000 1.100 3122 S CA -0.588 57.434 58.200 -0.296 0.000 1.087 3122 S CB 0.519 63.474 63.200 -0.408 0.000 1.019 3122 S HN 0.545 nan 8.310 nan 0.000 0.480 3123 I N 3.862 124.386 120.570 -0.076 0.000 2.411 3123 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 3123 I C -0.529 175.610 176.117 0.036 0.000 1.012 3123 I CA -0.485 60.808 61.300 -0.012 0.000 1.119 3123 I CB 1.471 39.493 38.000 0.036 0.000 1.261 3123 I HN 0.610 nan 8.210 nan 0.000 0.448 3124 D N 5.463 125.899 120.400 0.060 0.000 2.716 3124 D HA -0.168 4.472 4.640 -0.000 0.000 0.239 3124 D C 1.137 177.464 176.300 0.045 0.000 1.125 3124 D CA 1.591 55.628 54.000 0.062 0.000 0.681 3124 D CB -0.679 40.158 40.800 0.062 0.000 1.070 3124 D HN 1.163 nan 8.370 nan 0.000 0.432 3125 G N -0.637 108.196 108.800 0.055 0.000 2.184 3125 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 3125 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 3125 G C 0.401 175.319 174.900 0.031 0.000 0.975 3125 G CA 0.457 45.587 45.100 0.050 0.000 0.642 3125 G HN 0.560 nan 8.290 nan 0.000 0.536 3126 I N 0.516 121.095 120.570 0.015 0.000 2.410 3126 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 3126 I C 0.350 176.451 176.117 -0.027 0.000 1.009 3126 I CA -0.786 60.513 61.300 -0.002 0.000 1.111 3126 I CB 1.868 39.870 38.000 0.004 0.000 1.262 3126 I HN -0.068 nan 8.210 nan 0.000 0.443 3127 Q N 4.795 124.570 119.800 -0.041 0.000 2.613 3127 Q HA 0.063 4.403 4.340 -0.000 0.000 0.228 3127 Q C 0.714 176.687 176.000 -0.046 0.000 1.318 3127 Q CA 0.140 55.899 55.803 -0.073 0.000 0.907 3127 Q CB 0.573 29.263 28.738 -0.080 0.000 1.593 3127 Q HN 0.868 nan 8.270 nan 0.000 0.559 3128 S N 2.336 118.014 115.700 -0.035 0.000 2.540 3128 S HA 0.198 4.668 4.470 -0.000 0.000 0.218 3128 S C 0.241 174.840 174.600 -0.002 0.000 0.977 3128 S CA -0.453 57.739 58.200 -0.013 0.000 0.918 3128 S CB 0.472 63.673 63.200 0.001 0.000 0.806 3128 S HN 0.363 nan 8.310 nan 0.000 0.496 3129 L N 1.103 122.321 121.223 -0.009 0.000 2.431 3129 L HA 0.780 5.120 4.340 -0.000 0.000 0.266 3129 L C -1.455 175.433 176.870 0.031 0.000 0.978 3129 L CA -0.244 54.615 54.840 0.032 0.000 0.822 3129 L CB 2.228 44.324 42.059 0.062 0.000 1.310 3129 L HN 0.048 nan 8.230 nan 0.000 0.409 3130 S N 4.507 120.244 115.700 0.063 0.000 2.720 3130 S HA 0.718 5.188 4.470 -0.000 0.000 0.278 3130 S C -1.076 173.557 174.600 0.056 0.000 1.172 3130 S CA -0.478 57.724 58.200 0.004 0.000 1.019 3130 S CB 0.755 63.918 63.200 -0.061 0.000 1.049 3130 S HN 0.542 nan 8.310 nan 0.000 0.483 3131 F N 0.107 119.919 119.950 -0.229 0.000 2.654 3131 F HA 0.849 5.376 4.527 -0.000 0.000 0.334 3131 F C -0.467 175.151 175.800 -0.304 0.000 1.078 3131 F CA -1.094 56.706 58.000 -0.333 0.000 0.986 3131 F CB 0.696 39.248 39.000 -0.747 0.000 1.362 3131 F HN 0.240 nan 8.300 nan 0.000 0.498 3132 D N 1.017 121.295 120.400 -0.203 0.000 2.253 3132 D HA 0.579 5.219 4.640 -0.000 0.000 0.249 3132 D C -0.692 175.494 176.300 -0.190 0.000 1.049 3132 D CA -0.028 53.842 54.000 -0.216 0.000 0.929 3132 D CB 1.528 42.284 40.800 -0.074 0.000 1.176 3132 D HN 0.454 nan 8.370 nan 0.000 0.437 3133 I N 1.050 121.510 120.570 -0.184 0.000 2.913 3133 I HA 0.293 4.463 4.170 -0.000 0.000 0.302 3133 I C -0.343 175.740 176.117 -0.057 0.000 1.246 3133 I CA -0.707 60.540 61.300 -0.087 0.000 1.010 3133 I CB 2.179 40.091 38.000 -0.147 0.000 1.259 3133 I HN 0.541 nan 8.210 nan 0.000 0.434 3134 E N 1.539 121.733 120.200 -0.009 0.000 2.449 3134 E HA 0.752 5.102 4.350 -0.000 0.000 0.278 3134 E C -1.411 175.187 176.600 -0.004 0.000 0.992 3134 E CA -0.715 55.678 56.400 -0.011 0.000 0.807 3134 E CB 2.962 32.663 29.700 0.002 0.000 1.350 3134 E HN 0.442 nan 8.360 nan 0.000 0.462 3135 T N -0.472 114.072 114.554 -0.017 0.000 2.853 3135 T HA 0.323 4.673 4.350 -0.000 0.000 0.311 3135 T C -0.739 173.936 174.700 -0.041 0.000 1.307 3135 T CA -0.641 61.440 62.100 -0.031 0.000 1.019 3135 T CB 1.504 70.336 68.868 -0.060 0.000 1.264 3135 T HN 0.513 nan 8.240 nan 0.000 0.497 3136 N N 1.214 119.868 118.700 -0.075 0.000 2.325 3136 N HA 0.135 4.875 4.740 -0.000 0.000 0.182 3136 N C -0.215 175.178 175.510 -0.195 0.000 1.088 3136 N CA 0.195 53.175 53.050 -0.116 0.000 0.879 3136 N CB 0.474 38.872 38.487 -0.148 0.000 0.983 3136 N HN 0.512 nan 8.380 nan 0.000 0.471 3137 K N 1.235 121.526 120.400 -0.182 0.000 2.205 3137 K HA 0.215 4.535 4.320 -0.000 0.000 0.279 3137 K C 0.847 177.413 176.600 -0.057 0.000 1.027 3137 K CA -0.149 56.051 56.287 -0.145 0.000 0.932 3137 K CB 1.700 34.132 32.500 -0.113 0.000 1.032 3137 K HN -0.072 nan 8.250 nan 0.000 0.466 3138 K N 1.265 121.653 120.400 -0.020 0.000 2.044 3138 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 3138 K C 0.492 177.095 176.600 0.005 0.000 1.049 3138 K CA 0.917 57.205 56.287 0.001 0.000 0.945 3138 K CB 0.178 32.690 32.500 0.019 0.000 0.724 3138 K HN 0.405 nan 8.250 nan 0.000 0.440 3139 M N 2.113 121.722 119.600 0.014 0.000 2.080 3139 M HA 0.201 4.681 4.480 -0.000 0.000 0.350 3139 M C -0.934 175.369 176.300 0.005 0.000 1.143 3139 M CA -0.398 54.916 55.300 0.022 0.000 1.064 3139 M CB 1.147 33.777 32.600 0.049 0.000 1.429 3139 M HN -0.163 nan 8.290 nan 0.000 0.418 3140 V N 5.025 124.931 119.914 -0.013 0.000 2.495 3140 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 3140 V C 0.298 176.365 176.094 -0.045 0.000 1.031 3140 V CA -0.387 61.888 62.300 -0.042 0.000 0.871 3140 V CB 2.085 33.873 31.823 -0.060 0.000 0.988 3140 V HN 0.970 nan 8.190 nan 0.000 0.432 3141 T N 4.294 118.812 114.554 -0.060 0.000 2.900 3141 T HA 0.409 4.759 4.350 -0.000 0.000 0.307 3141 T C 1.368 176.022 174.700 -0.077 0.000 1.065 3141 T CA 0.231 62.298 62.100 -0.054 0.000 1.105 3141 T CB 1.394 70.229 68.868 -0.055 0.000 0.979 3141 T HN 1.268 nan 8.240 nan 0.000 0.544 3142 A N 1.136 123.906 122.820 -0.084 0.000 1.933 3142 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 3142 A C 2.434 180.069 177.584 0.084 0.000 1.175 3142 A CA 1.917 53.816 52.037 -0.230 0.000 0.628 3142 A CB -1.157 17.631 19.000 -0.353 0.000 0.814 3142 A HN 1.019 nan 8.150 nan 0.000 0.444 3143 Q N -0.331 119.506 119.800 0.062 0.000 2.077 3143 Q HA -0.295 4.045 4.340 -0.000 0.000 0.206 3143 Q C 2.069 177.996 176.000 -0.122 0.000 0.989 3143 Q CA 2.237 57.894 55.803 -0.243 0.000 0.853 3143 Q CB -0.220 28.128 28.738 -0.650 0.000 0.907 3143 Q HN 0.817 nan 8.270 nan 0.000 0.418 3144 E N -0.166 119.915 120.200 -0.198 0.000 2.058 3144 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 3144 E C 2.046 178.530 176.600 -0.194 0.000 0.997 3144 E CA 1.465 57.567 56.400 -0.496 0.000 0.801 3144 E CB -0.154 29.132 29.700 -0.691 0.000 0.746 3144 E HN 0.461 nan 8.360 nan 0.000 0.450 3145 L N 0.648 121.871 121.223 0.000 0.000 1.988 3145 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 3145 L C 2.602 179.654 176.870 0.303 0.000 1.071 3145 L CA 1.471 56.404 54.840 0.155 0.000 0.744 3145 L CB -0.733 41.493 42.059 0.279 0.000 0.893 3145 L HN 0.220 nan 8.230 nan 0.000 0.433 3146 D N -0.458 120.255 120.400 0.521 0.000 2.149 3146 D HA -0.305 4.335 4.640 -0.000 0.000 0.194 3146 D C 2.035 178.639 176.300 0.506 0.000 1.001 3146 D CA 1.592 55.976 54.000 0.640 0.000 0.849 3146 D CB -0.128 41.264 40.800 0.986 0.000 0.939 3146 D HN 0.372 nan 8.370 nan 0.000 0.449 3147 Y N 1.037 121.566 120.300 0.382 0.000 2.133 3147 Y HA -0.076 4.474 4.550 -0.000 0.000 0.287 3147 Y C 2.141 178.237 175.900 0.328 0.000 1.134 3147 Y CA 1.837 60.184 58.100 0.412 0.000 1.133 3147 Y CB -0.232 38.392 38.460 0.273 0.000 0.987 3147 Y HN -0.135 nan 8.280 nan 0.000 0.502 3148 K N -0.412 120.058 120.400 0.116 0.000 2.103 3148 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 3148 K C 2.030 178.693 176.600 0.104 0.000 1.048 3148 K CA 1.626 57.950 56.287 0.062 0.000 0.930 3148 K CB -0.455 32.135 32.500 0.149 0.000 0.716 3148 K HN 0.238 nan 8.250 nan 0.000 0.444 3149 V N 1.471 121.483 119.914 0.164 0.000 2.237 3149 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 3149 V C 2.255 178.452 176.094 0.172 0.000 1.046 3149 V CA 1.730 64.200 62.300 0.284 0.000 1.007 3149 V CB -0.407 31.546 31.823 0.216 0.000 0.638 3149 V HN 0.309 nan 8.190 nan 0.000 0.445 3150 R N 0.048 120.541 120.500 -0.012 0.000 2.096 3150 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 3150 R C 2.326 178.555 176.300 -0.120 0.000 1.127 3150 R CA 1.501 57.477 56.100 -0.207 0.000 0.968 3150 R CB -0.450 29.641 30.300 -0.348 0.000 0.861 3150 R HN 0.344 nan 8.270 nan 0.000 0.440 3151 K N 1.042 121.332 120.400 -0.183 0.000 2.001 3151 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 3151 K C 1.869 178.423 176.600 -0.077 0.000 1.050 3151 K CA 1.743 57.914 56.287 -0.193 0.000 0.934 3151 K CB -0.924 31.340 32.500 -0.392 0.000 0.718 3151 K HN 0.149 nan 8.250 nan 0.000 0.443 3152 Y N 0.978 121.176 120.300 -0.171 0.000 1.979 3152 Y HA -0.268 4.282 4.550 -0.000 0.000 0.262 3152 Y C 1.935 177.641 175.900 -0.322 0.000 1.142 3152 Y CA 2.528 60.468 58.100 -0.266 0.000 1.096 3152 Y CB -0.660 37.526 38.460 -0.457 0.000 0.958 3152 Y HN 0.115 nan 8.280 nan 0.000 0.484 3153 L N -0.443 120.674 121.223 -0.176 0.000 2.211 3153 L HA -0.350 3.990 4.340 -0.000 0.000 0.216 3153 L C 2.189 178.932 176.870 -0.212 0.000 1.092 3153 L CA 1.900 56.601 54.840 -0.232 0.000 0.767 3153 L CB -0.823 41.122 42.059 -0.191 0.000 0.894 3153 L HN 0.418 nan 8.230 nan 0.000 0.437 3154 T N -1.576 112.883 114.554 -0.159 0.000 2.809 3154 T HA -0.113 4.237 4.350 -0.000 0.000 0.260 3154 T C 1.409 176.076 174.700 -0.054 0.000 1.039 3154 T CA 1.188 63.262 62.100 -0.043 0.000 1.141 3154 T CB -0.096 68.809 68.868 0.063 0.000 0.869 3154 T HN 0.311 nan 8.240 nan 0.000 0.437 3155 D N 1.391 121.708 120.400 -0.137 0.000 2.103 3155 D HA -0.002 4.638 4.640 -0.000 0.000 0.199 3155 D C 1.962 178.124 176.300 -0.231 0.000 0.978 3155 D CA 0.863 54.772 54.000 -0.151 0.000 0.829 3155 D CB -0.270 40.429 40.800 -0.168 0.000 0.981 3155 D HN 0.273 nan 8.370 nan 0.000 0.464 3156 N N -0.091 118.350 118.700 -0.432 0.000 2.392 3156 N HA 0.002 4.742 4.740 -0.000 0.000 0.177 3156 N C 0.995 176.329 175.510 -0.293 0.000 1.066 3156 N CA 0.426 53.191 53.050 -0.475 0.000 0.895 3156 N CB 0.758 38.650 38.487 -0.991 0.000 0.988 3156 N HN 0.030 nan 8.380 nan 0.000 0.457 3157 K N 0.578 120.851 120.400 -0.212 0.000 2.553 3157 K HA 0.140 4.460 4.320 -0.000 0.000 0.205 3157 K C -0.379 176.252 176.600 0.051 0.000 1.168 3157 K CA -0.054 56.203 56.287 -0.050 0.000 1.043 3157 K CB 1.025 33.513 32.500 -0.020 0.000 0.967 3157 K HN -0.171 nan 8.250 nan 0.000 0.585 3158 Q N 0.436 120.233 119.800 -0.005 0.000 2.452 3158 Q HA -0.195 4.145 4.340 -0.000 0.000 0.318 3158 Q C 0.826 176.891 176.000 0.109 0.000 1.386 3158 Q CA 0.325 56.150 55.803 0.037 0.000 0.872 3158 Q CB -2.154 26.581 28.738 -0.006 0.000 1.151 3158 Q HN 0.281 nan 8.270 nan 0.000 0.417 3159 L N -0.908 120.341 121.223 0.044 0.000 1.989 3159 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 3159 L C 0.231 177.013 176.870 -0.147 0.000 1.071 3159 L CA 1.959 56.750 54.840 -0.081 0.000 0.749 3159 L CB 0.075 41.788 42.059 -0.576 0.000 0.890 3159 L HN 0.388 nan 8.230 nan 0.000 0.431 3160 Y N -1.178 119.241 120.300 0.199 0.000 2.524 3160 Y HA 0.581 5.131 4.550 -0.000 0.000 0.344 3160 Y C 0.346 176.376 175.900 0.217 0.000 1.012 3160 Y CA -0.499 57.759 58.100 0.263 0.000 1.068 3160 Y CB 1.633 40.303 38.460 0.350 0.000 1.249 3160 Y HN 0.059 nan 8.280 nan 0.000 0.468 3161 T N -2.372 112.222 114.554 0.066 0.000 2.787 3161 T HA 0.246 4.596 4.350 -0.000 0.000 0.297 3161 T C -0.700 173.365 174.700 -1.058 0.000 1.221 3161 T CA -1.149 60.670 62.100 -0.468 0.000 1.006 3161 T CB 1.451 70.195 68.868 -0.208 0.000 1.328 3161 T HN 0.482 nan 8.240 nan 0.000 0.509 3162 N N 0.716 118.723 118.700 -1.155 0.000 3.193 3162 N HA 0.429 5.169 4.740 -0.000 0.000 0.312 3162 N C 0.531 175.871 175.510 -0.283 0.000 1.261 3162 N CA 1.093 53.675 53.050 -0.780 0.000 1.208 3162 N CB -0.928 37.304 38.487 -0.424 0.000 1.471 3162 N HN 1.073 nan 8.380 nan 0.000 0.548 3163 G N 0.780 109.458 108.800 -0.202 0.000 2.591 3163 G HA2 0.038 3.998 3.960 -0.000 0.000 0.104 3163 G HA3 0.038 3.998 3.960 -0.000 0.000 0.104 3163 G C -2.971 171.914 174.900 -0.025 0.000 1.097 3163 G CA -0.666 44.395 45.100 -0.064 0.000 1.076 3163 G HN 0.274 nan 8.290 nan 0.000 0.485 3164 P HA 0.426 nan 4.420 nan 0.000 0.271 3164 P C -0.349 176.942 177.300 -0.015 0.000 1.233 3164 P CA 0.113 63.197 63.100 -0.025 0.000 0.789 3164 P CB 1.304 32.975 31.700 -0.047 0.000 0.951 3165 S N 0.281 115.965 115.700 -0.026 0.000 2.608 3165 S HA 0.247 4.717 4.470 -0.000 0.000 0.291 3165 S C 0.958 175.492 174.600 -0.110 0.000 1.146 3165 S CA -0.662 57.543 58.200 0.009 0.000 1.043 3165 S CB 0.650 63.870 63.200 0.033 0.000 1.037 3165 S HN 0.377 nan 8.310 nan 0.000 0.520 3166 K N 1.811 122.095 120.400 -0.194 0.000 2.432 3166 K HA 0.062 4.382 4.320 -0.000 0.000 0.196 3166 K C -0.855 175.305 176.600 -0.734 0.000 1.038 3166 K CA 0.762 56.750 56.287 -0.498 0.000 0.986 3166 K CB 0.028 32.120 32.500 -0.679 0.000 0.782 3166 K HN 0.660 nan 8.250 nan 0.000 0.485 3167 Y N -0.420 119.872 120.300 -0.013 0.000 2.446 3167 Y HA 0.178 4.728 4.550 -0.000 0.000 0.345 3167 Y C 0.871 176.704 175.900 -0.112 0.000 0.984 3167 Y CA -1.122 56.981 58.100 0.006 0.000 1.058 3167 Y CB 1.781 40.323 38.460 0.136 0.000 1.220 3167 Y HN -0.134 nan 8.280 nan 0.000 0.455 3168 E N 1.284 121.524 120.200 0.067 0.000 2.016 3168 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 3168 E C 0.340 176.936 176.600 -0.007 0.000 0.985 3168 E CA 1.518 57.899 56.400 -0.032 0.000 0.802 3168 E CB 0.055 29.765 29.700 0.017 0.000 0.762 3168 E HN 0.721 nan 8.360 nan 0.000 0.448 3169 T N -2.963 111.698 114.554 0.178 0.000 2.930 3169 T HA 0.808 5.158 4.350 -0.000 0.000 0.290 3169 T C 0.007 174.968 174.700 0.436 0.000 1.052 3169 T CA -0.522 61.768 62.100 0.317 0.000 1.017 3169 T CB 1.937 70.931 68.868 0.210 0.000 1.137 3169 T HN 0.256 nan 8.240 nan 0.000 0.511 3170 G N 0.669 109.740 108.800 0.451 0.000 2.658 3170 G HA2 0.543 4.503 3.960 -0.000 0.000 0.301 3170 G HA3 0.543 4.503 3.960 -0.000 0.000 0.301 3170 G C -1.703 173.154 174.900 -0.072 0.000 1.481 3170 G CA -0.831 44.388 45.100 0.199 0.000 0.931 3170 G HN 1.274 nan 8.290 nan 0.000 0.573 3171 Y N 0.294 120.256 120.300 -0.563 0.000 2.644 3171 Y HA 0.856 5.406 4.550 -0.000 0.000 0.338 3171 Y C -1.277 174.093 175.900 -0.884 0.000 1.119 3171 Y CA -1.797 55.884 58.100 -0.698 0.000 1.060 3171 Y CB 1.946 40.246 38.460 -0.266 0.000 1.294 3171 Y HN 0.702 nan 8.280 nan 0.000 0.472 3172 I N 2.503 122.809 120.570 -0.441 0.000 2.498 3172 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 3172 I C -1.550 174.452 176.117 -0.190 0.000 1.032 3172 I CA -0.912 60.139 61.300 -0.416 0.000 1.073 3172 I CB 1.624 39.488 38.000 -0.227 0.000 1.251 3172 I HN 0.836 nan 8.210 nan 0.000 0.426 3173 K N 7.166 127.373 120.400 -0.321 0.000 2.292 3173 K HA 0.481 4.801 4.320 -0.000 0.000 0.257 3173 K C -1.954 174.329 176.600 -0.528 0.000 0.940 3173 K CA -0.487 55.673 56.287 -0.212 0.000 0.811 3173 K CB 1.212 33.738 32.500 0.043 0.000 1.120 3173 K HN 0.479 nan 8.250 nan 0.000 0.428 3174 F N 4.275 123.929 119.950 -0.493 0.000 2.436 3174 F HA 0.401 4.928 4.527 0.000 0.000 0.340 3174 F C 0.030 175.583 175.800 -0.412 0.000 1.113 3174 F CA -0.934 56.730 58.000 -0.560 0.000 1.022 3174 F CB 1.169 39.565 39.000 -1.006 0.000 1.128 3174 F HN 0.333 nan 8.300 nan 0.000 0.466 3175 I N 5.278 125.817 120.570 -0.052 0.000 2.620 3175 I HA 0.306 4.476 4.170 -0.000 0.000 0.280 3175 I C -2.391 173.741 176.117 0.026 0.000 1.143 3175 I CA -2.304 58.986 61.300 -0.016 0.000 1.163 3175 I CB 0.085 38.070 38.000 -0.024 0.000 1.461 3175 I HN 0.262 nan 8.210 nan 0.000 0.530 3176 P HA -0.001 nan 4.420 nan 0.000 0.266 3176 P C 0.907 178.241 177.300 0.057 0.000 1.193 3176 P CA -0.137 63.014 63.100 0.085 0.000 0.770 3176 P CB 0.877 32.664 31.700 0.146 0.000 0.836 3177 K N 3.461 123.887 120.400 0.044 0.000 1.976 3177 K HA -0.254 4.066 4.320 -0.000 0.000 0.233 3177 K C 1.321 177.939 176.600 0.031 0.000 1.032 3177 K CA 2.375 58.680 56.287 0.030 0.000 1.032 3177 K CB -0.719 31.797 32.500 0.026 0.000 0.733 3177 K HN 0.467 nan 8.250 nan 0.000 0.448 3178 N N -0.634 118.087 118.700 0.034 0.000 2.414 3178 N HA 0.006 4.746 4.740 -0.000 0.000 0.177 3178 N C 0.271 175.807 175.510 0.043 0.000 1.062 3178 N CA 0.700 53.770 53.050 0.032 0.000 0.890 3178 N CB -0.038 38.464 38.487 0.026 0.000 1.070 3178 N HN 0.284 nan 8.380 nan 0.000 0.454 3179 K N 1.941 122.374 120.400 0.056 0.000 2.230 3179 K HA 0.393 4.713 4.320 -0.000 0.000 0.253 3179 K C 0.452 177.110 176.600 0.096 0.000 1.008 3179 K CA 0.179 56.508 56.287 0.070 0.000 0.910 3179 K CB -0.759 31.788 32.500 0.078 0.000 0.994 3179 K HN 0.351 nan 8.250 nan 0.000 0.495 3180 E N 0.617 120.880 120.200 0.106 0.000 2.413 3180 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 3180 E C 0.672 177.405 176.600 0.222 0.000 1.015 3180 E CA 0.213 56.692 56.400 0.132 0.000 0.916 3180 E CB -0.117 29.651 29.700 0.113 0.000 0.947 3180 E HN 1.342 nan 8.360 nan 0.000 0.440 3181 S N 0.341 116.149 115.700 0.180 0.000 2.632 3181 S HA 0.797 5.267 4.470 -0.000 0.000 0.267 3181 S C -0.037 174.740 174.600 0.295 0.000 1.276 3181 S CA 0.045 58.340 58.200 0.158 0.000 0.998 3181 S CB 0.089 63.332 63.200 0.072 0.000 0.953 3181 S HN 1.440 nan 8.310 nan 0.000 0.547 3182 F N -1.848 118.190 119.950 0.146 0.000 2.741 3182 F HA 0.865 5.392 4.527 0.000 0.000 0.313 3182 F C -1.291 174.623 175.800 0.190 0.000 1.153 3182 F CA -1.431 56.636 58.000 0.111 0.000 0.931 3182 F CB 0.820 39.799 39.000 -0.035 0.000 1.335 3182 F HN 0.844 nan 8.300 nan 0.000 0.460 3183 W N -0.139 121.231 121.300 0.117 0.000 3.018 3183 W HA 0.785 5.445 4.660 0.000 0.000 0.352 3183 W C -2.742 173.862 176.519 0.142 0.000 1.230 3183 W CA -2.180 55.153 57.345 -0.020 0.000 1.162 3183 W CB 1.018 30.499 29.460 0.036 0.000 1.483 3183 W HN 0.661 nan 8.180 nan 0.000 0.584 3184 F N 1.333 121.566 119.950 0.471 0.000 2.556 3184 F HA 0.171 4.698 4.527 -0.000 0.000 0.314 3184 F C 0.013 176.046 175.800 0.388 0.000 1.106 3184 F CA -1.019 57.147 58.000 0.277 0.000 0.911 3184 F CB 2.206 41.395 39.000 0.314 0.000 1.190 3184 F HN 0.101 nan 8.300 nan 0.000 0.448 3185 D N 2.762 123.471 120.400 0.516 0.000 2.277 3185 D HA 0.145 4.785 4.640 -0.000 0.000 0.249 3185 D C 0.583 177.148 176.300 0.442 0.000 1.134 3185 D CA -0.015 54.239 54.000 0.423 0.000 0.863 3185 D CB 0.770 41.736 40.800 0.276 0.000 1.143 3185 D HN 0.500 nan 8.370 nan 0.000 0.458 3186 F N 2.142 122.152 119.950 0.100 0.000 2.451 3186 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 3186 F C 0.588 176.055 175.800 -0.556 0.000 1.101 3186 F CA 0.279 58.117 58.000 -0.270 0.000 1.436 3186 F CB 0.210 38.821 39.000 -0.647 0.000 1.074 3186 F HN 0.216 nan 8.300 nan 0.000 0.553 3187 F N -0.111 120.101 119.950 0.437 0.000 2.561 3187 F HA 0.417 4.944 4.527 -0.000 0.000 0.321 3187 F C -2.287 173.689 175.800 0.294 0.000 1.065 3187 F CA -2.676 55.469 58.000 0.241 0.000 0.934 3187 F CB 1.491 40.639 39.000 0.246 0.000 1.215 3187 F HN -0.390 nan 8.300 nan 0.000 0.471 3188 P HA 0.266 nan 4.420 nan 0.000 0.289 3188 P C -1.153 176.020 177.300 -0.212 0.000 1.300 3188 P CA -0.570 62.514 63.100 -0.027 0.000 0.828 3188 P CB 1.262 32.464 31.700 -0.830 0.000 1.235 3189 E N 0.307 120.308 120.200 -0.332 0.000 2.408 3189 E HA 0.031 4.381 4.350 -0.000 0.000 0.259 3189 E C -1.598 175.003 176.600 0.001 0.000 1.110 3189 E CA -1.238 54.975 56.400 -0.313 0.000 0.929 3189 E CB -0.503 29.097 29.700 -0.167 0.000 0.971 3189 E HN 0.328 nan 8.360 nan 0.000 0.438 3190 P HA -0.212 nan 4.420 nan 0.000 0.216 3190 P C -0.499 176.930 177.300 0.214 0.000 1.167 3190 P CA 1.553 64.718 63.100 0.109 0.000 0.914 3190 P CB 0.219 31.954 31.700 0.059 0.000 0.793 3191 E N -0.814 119.483 120.200 0.162 0.000 2.073 3191 E HA 0.369 4.719 4.350 -0.000 0.000 0.269 3191 E C -0.406 176.298 176.600 0.173 0.000 0.917 3191 E CA -0.573 55.904 56.400 0.128 0.000 0.757 3191 E CB 0.273 30.006 29.700 0.055 0.000 1.111 3191 E HN 0.164 nan 8.360 nan 0.000 0.410 3192 F N -0.575 119.394 119.950 0.032 0.000 2.764 3192 F HA 0.766 5.293 4.527 -0.000 0.000 0.347 3192 F C -0.542 175.289 175.800 0.052 0.000 1.151 3192 F CA -0.903 57.122 58.000 0.043 0.000 1.021 3192 F CB 1.716 40.749 39.000 0.056 0.000 1.438 3192 F HN -0.034 nan 8.300 nan 0.000 0.516 3193 T N 0.638 115.167 114.554 -0.041 0.000 2.921 3193 T HA 0.222 4.572 4.350 -0.000 0.000 0.297 3193 T C 0.285 175.091 174.700 0.176 0.000 1.013 3193 T CA -0.420 61.612 62.100 -0.114 0.000 0.990 3193 T CB 1.968 70.798 68.868 -0.063 0.000 1.023 3193 T HN 0.777 nan 8.240 nan 0.000 0.447 3194 Q N 1.196 121.073 119.800 0.128 0.000 2.133 3194 Q HA -0.166 4.174 4.340 -0.000 0.000 0.208 3194 Q C 2.205 178.205 176.000 -0.000 0.000 0.991 3194 Q CA 1.847 57.794 55.803 0.240 0.000 0.867 3194 Q CB -0.187 28.676 28.738 0.208 0.000 0.911 3194 Q HN 0.636 nan 8.270 nan 0.000 0.417 3195 S N 0.173 115.651 115.700 -0.371 0.000 2.368 3195 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 3195 S C 1.828 176.346 174.600 -0.135 0.000 1.029 3195 S CA 0.938 58.764 58.200 -0.624 0.000 0.988 3195 S CB 0.107 62.896 63.200 -0.685 0.000 0.838 3195 S HN 0.165 nan 8.310 nan 0.000 0.462 3196 K N 0.068 120.445 120.400 -0.039 0.000 2.057 3196 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 3196 K C 1.934 178.517 176.600 -0.029 0.000 1.050 3196 K CA 1.277 57.559 56.287 -0.008 0.000 0.935 3196 K CB -0.820 31.716 32.500 0.061 0.000 0.715 3196 K HN 0.635 nan 8.250 nan 0.000 0.439 3197 Y N 1.587 121.885 120.300 -0.003 0.000 2.163 3197 Y HA -0.081 4.469 4.550 -0.000 0.000 0.288 3197 Y C 1.726 177.516 175.900 -0.183 0.000 1.136 3197 Y CA 1.220 59.301 58.100 -0.031 0.000 1.147 3197 Y CB -0.327 38.183 38.460 0.083 0.000 0.987 3197 Y HN -0.099 nan 8.280 nan 0.000 0.509 3198 L N 0.761 121.888 121.223 -0.160 0.000 2.749 3198 L HA -0.137 4.203 4.340 -0.000 0.000 0.245 3198 L C 1.558 177.983 176.870 -0.741 0.000 1.156 3198 L CA 0.462 55.133 54.840 -0.281 0.000 0.890 3198 L CB -0.496 41.721 42.059 0.264 0.000 1.036 3198 L HN 0.425 nan 8.230 nan 0.000 0.441 3199 M N -0.401 118.642 119.600 -0.928 0.000 2.618 3199 M HA -0.004 4.476 4.480 -0.000 0.000 0.240 3199 M C 2.040 177.898 176.300 -0.737 0.000 1.123 3199 M CA 0.716 55.356 55.300 -1.100 0.000 1.060 3199 M CB -0.087 32.070 32.600 -0.738 0.000 1.535 3199 M HN 0.376 nan 8.290 nan 0.000 0.507 3200 I N -2.716 117.307 120.570 -0.911 0.000 2.700 3200 I HA -0.214 3.956 4.170 -0.000 0.000 0.261 3200 I C 1.133 176.774 176.117 -0.793 0.000 1.219 3200 I CA 1.462 62.162 61.300 -1.000 0.000 1.463 3200 I CB -0.665 36.376 38.000 -1.597 0.000 1.092 3200 I HN 0.159 nan 8.210 nan 0.000 0.452 3201 Y N 1.215 121.303 120.300 -0.354 0.000 2.457 3201 Y HA 0.222 4.772 4.550 -0.000 0.000 0.263 3201 Y C 2.340 178.238 175.900 -0.005 0.000 1.164 3201 Y CA -0.487 57.547 58.100 -0.109 0.000 1.274 3201 Y CB -0.584 37.877 38.460 0.002 0.000 1.097 3201 Y HN 0.126 nan 8.280 nan 0.000 0.523 3202 K N 1.322 121.756 120.400 0.057 0.000 2.020 3202 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 3202 K C 1.168 177.841 176.600 0.122 0.000 1.050 3202 K CA 2.295 58.678 56.287 0.160 0.000 0.929 3202 K CB -0.263 32.288 32.500 0.085 0.000 0.714 3202 K HN 0.453 nan 8.250 nan 0.000 0.443 3203 D N -0.108 120.322 120.400 0.050 0.000 2.411 3203 D HA -0.212 4.428 4.640 -0.000 0.000 0.226 3203 D C 0.471 176.804 176.300 0.054 0.000 0.988 3203 D CA 1.022 55.041 54.000 0.031 0.000 0.938 3203 D CB -0.670 40.108 40.800 -0.036 0.000 0.883 3203 D HN 0.406 nan 8.370 nan 0.000 0.525 3204 N N -0.387 118.365 118.700 0.088 0.000 2.661 3204 N HA -0.308 4.432 4.740 -0.000 0.000 0.249 3204 N C -0.841 174.696 175.510 0.044 0.000 1.142 3204 N CA 1.056 54.150 53.050 0.072 0.000 0.727 3204 N CB -1.130 37.400 38.487 0.072 0.000 1.099 3204 N HN 0.485 nan 8.380 nan 0.000 0.558 3205 E N 0.387 120.596 120.200 0.014 0.000 2.652 3205 E HA 0.039 4.389 4.350 -0.000 0.000 0.255 3205 E C 0.117 176.707 176.600 -0.017 0.000 0.952 3205 E CA 1.065 57.435 56.400 -0.051 0.000 0.947 3205 E CB 0.254 29.824 29.700 -0.216 0.000 0.912 3205 E HN 0.363 nan 8.360 nan 0.000 0.489 3206 T N 2.074 116.627 114.554 -0.001 0.000 2.932 3206 T HA 0.743 5.093 4.350 -0.000 0.000 0.289 3206 T C -0.202 174.508 174.700 0.017 0.000 1.039 3206 T CA -1.002 61.102 62.100 0.007 0.000 1.024 3206 T CB 0.772 69.659 68.868 0.032 0.000 1.090 3206 T HN 0.325 nan 8.240 nan 0.000 0.496 3207 L N 0.871 122.101 121.223 0.010 0.000 2.393 3207 L HA 0.511 4.851 4.340 -0.000 0.000 0.260 3207 L C -0.882 176.001 176.870 0.022 0.000 1.002 3207 L CA -1.264 53.592 54.840 0.027 0.000 0.818 3207 L CB 2.098 44.172 42.059 0.024 0.000 1.369 3207 L HN 0.715 nan 8.230 nan 0.000 0.412 3208 D N 0.217 120.634 120.400 0.028 0.000 2.383 3208 D HA 0.044 4.684 4.640 -0.000 0.000 0.245 3208 D C 1.302 177.610 176.300 0.013 0.000 1.263 3208 D CA 0.129 54.141 54.000 0.020 0.000 0.936 3208 D CB 1.028 41.841 40.800 0.021 0.000 1.053 3208 D HN 0.565 nan 8.370 nan 0.000 0.507 3209 S N 3.246 118.948 115.700 0.004 0.000 2.461 3209 S HA -0.319 4.151 4.470 -0.000 0.000 0.246 3209 S C 1.595 176.192 174.600 -0.005 0.000 1.007 3209 S CA 1.265 59.463 58.200 -0.004 0.000 0.976 3209 S CB -0.311 62.879 63.200 -0.017 0.000 0.763 3209 S HN 0.541 nan 8.310 nan 0.000 0.508 3210 N N 1.091 119.790 118.700 -0.001 0.000 2.373 3210 N HA 0.021 4.761 4.740 -0.000 0.000 0.181 3210 N C 1.264 176.771 175.510 -0.004 0.000 1.082 3210 N CA 1.225 54.273 53.050 -0.004 0.000 0.885 3210 N CB 0.180 38.667 38.487 -0.001 0.000 0.977 3210 N HN 0.702 nan 8.380 nan 0.000 0.462 3211 T N -4.661 109.895 114.554 0.002 0.000 3.087 3211 T HA 0.348 4.698 4.350 -0.000 0.000 0.283 3211 T C 0.258 174.962 174.700 0.006 0.000 0.956 3211 T CA -0.497 61.605 62.100 0.003 0.000 0.894 3211 T CB -0.193 68.680 68.868 0.008 0.000 1.160 3211 T HN -0.143 nan 8.240 nan 0.000 0.532 3212 S N 1.789 117.497 115.700 0.013 0.000 2.614 3212 S HA 0.586 5.056 4.470 -0.000 0.000 0.265 3212 S C -0.287 174.314 174.600 0.002 0.000 1.303 3212 S CA -0.617 57.599 58.200 0.027 0.000 1.000 3212 S CB 1.047 64.282 63.200 0.059 0.000 0.935 3212 S HN 0.564 nan 8.310 nan 0.000 0.551 3213 Q N 0.081 119.879 119.800 -0.004 0.000 2.456 3213 Q HA 0.663 5.003 4.340 -0.000 0.000 0.283 3213 Q C -1.349 174.584 176.000 -0.112 0.000 1.084 3213 Q CA -0.545 55.221 55.803 -0.062 0.000 0.801 3213 Q CB 2.171 30.868 28.738 -0.069 0.000 1.434 3213 Q HN 0.526 nan 8.270 nan 0.000 0.419 3214 I N 0.921 121.372 120.570 -0.198 0.000 2.569 3214 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 3214 I C -0.861 175.050 176.117 -0.342 0.000 1.088 3214 I CA -0.566 60.535 61.300 -0.332 0.000 1.047 3214 I CB 2.149 39.941 38.000 -0.346 0.000 1.237 3214 I HN 0.503 nan 8.210 nan 0.000 0.421 3215 E N 5.099 125.066 120.200 -0.388 0.000 2.288 3215 E HA 0.723 5.073 4.350 -0.000 0.000 0.268 3215 E C -1.496 174.762 176.600 -0.570 0.000 0.885 3215 E CA -0.917 55.218 56.400 -0.442 0.000 0.767 3215 E CB 3.562 33.079 29.700 -0.306 0.000 1.220 3215 E HN 0.193 nan 8.360 nan 0.000 0.427 3216 V N 2.350 121.820 119.914 -0.739 0.000 2.638 3216 V HA 0.354 4.474 4.120 -0.000 0.000 0.306 3216 V C -1.531 173.979 176.094 -0.973 0.000 1.052 3216 V CA -0.867 61.022 62.300 -0.685 0.000 0.885 3216 V CB 1.112 32.764 31.823 -0.284 0.000 0.999 3216 V HN 0.593 nan 8.190 nan 0.000 0.424 3217 Y N 4.854 124.726 120.300 -0.714 0.000 2.326 3217 Y HA 0.743 5.293 4.550 -0.000 0.000 0.331 3217 Y C -0.118 175.565 175.900 -0.360 0.000 0.962 3217 Y CA -0.595 57.171 58.100 -0.556 0.000 1.167 3217 Y CB 1.627 39.624 38.460 -0.771 0.000 1.148 3217 Y HN 0.424 nan 8.280 nan 0.000 0.463 3218 L N 2.915 124.058 121.223 -0.134 0.000 2.323 3218 L HA 0.890 5.230 4.340 -0.000 0.000 0.265 3218 L C -0.323 176.592 176.870 0.074 0.000 1.012 3218 L CA -0.978 53.806 54.840 -0.094 0.000 0.820 3218 L CB 2.587 44.376 42.059 -0.450 0.000 1.334 3218 L HN 0.651 nan 8.230 nan 0.000 0.427 3219 T N -2.621 112.054 114.554 0.201 0.000 2.993 3219 T HA 0.478 4.828 4.350 -0.000 0.000 0.312 3219 T C -0.300 174.547 174.700 0.245 0.000 1.115 3219 T CA -0.665 61.551 62.100 0.192 0.000 1.027 3219 T CB 1.688 70.632 68.868 0.127 0.000 1.116 3219 T HN 0.478 nan 8.240 nan 0.000 0.464 3220 T N 0.000 114.652 114.554 0.163 0.000 3.816 3220 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 3220 T CA 0.000 62.139 62.100 0.065 0.000 1.349 3220 T CB 0.000 68.875 68.868 0.012 0.000 0.612 3220 T HN 0.000 nan 8.240 nan 0.000 0.658