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 3g1n_1_A DATA FIRST_RESID 3993 DATA SEQUENCE HSSGRENLYF QGLERLDEGL RKEDMAVHVR RDHVFEDSYR ELHRKSPEEM DATA SEQUENCE KNRLYIVFEG EEGQDAGGLL REWYMIISRE MFNPMYALFR TSPGDRVTYT DATA SEQUENCE INPSSHCNPN HLSYFKFVGR IVAKAVYDNR LLECYFTRSF YKHILGKSVR DATA SEQUENCE YTDMESEDYH FYQGLVYLLE NDVSTLGYDL TFSTEVQEFG VCEVRDLKPN DATA SEQUENCE GANILVTEEN KKEYVHLVCQ MRMTGAIRKQ LAAFLEGFYE IIPKRLISIF DATA SEQUENCE TEQELELLIS GLPTIDIDDL KSNTEYHKYQ SNSIQIQWFW RALRSFDQAD DATA SEQUENCE RAKFLQFVTG TSKVPLQGFA ALEGMNGIQK FQIHRDDRST DRLPSAHTCF DATA SEQUENCE NQLDLPAYES FEKLRHMLLL AIQE 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 3993 H HA 0.000 nan 4.556 nan 0.000 0.296 3993 H C 0.000 175.352 175.328 0.039 0.000 0.993 3993 H CA 0.000 56.066 56.048 0.030 0.000 1.023 3993 H CB 0.000 29.792 29.762 0.050 0.000 1.292 3994 S N 0.121 115.802 115.700 -0.032 0.000 2.481 3994 S HA 0.004 4.439 4.470 -0.059 0.000 0.231 3994 S C 1.442 176.025 174.600 -0.028 0.000 0.996 3994 S CA 0.659 58.829 58.200 -0.050 0.000 0.942 3994 S CB -0.235 63.037 63.200 0.120 0.000 0.768 3994 S HN 0.410 nan 8.310 nan 0.000 0.520 3995 S N 1.095 116.791 115.700 -0.006 0.000 4.053 3995 S HA 0.450 4.885 4.470 -0.059 0.000 0.184 3995 S C 1.254 175.830 174.600 -0.039 0.000 1.324 3995 S CA 0.379 58.573 58.200 -0.009 0.000 0.956 3995 S CB -1.532 61.673 63.200 0.007 0.000 1.503 3995 S HN 1.081 nan 8.310 nan 0.000 0.440 3996 G N 3.451 112.218 108.800 -0.055 0.000 2.850 3996 G HA2 -0.263 3.662 3.960 -0.059 0.000 0.207 3996 G HA3 -0.263 3.662 3.960 -0.059 0.000 0.207 3996 G C 1.107 175.941 174.900 -0.111 0.000 1.302 3996 G CA 0.153 45.215 45.100 -0.063 0.000 0.832 3996 G HN 0.532 nan 8.290 nan 0.000 0.543 3997 R N 1.130 121.531 120.500 -0.166 0.000 2.070 3997 R HA 0.041 4.345 4.340 -0.059 0.000 0.233 3997 R C 2.479 178.577 176.300 -0.337 0.000 1.137 3997 R CA 1.865 57.818 56.100 -0.246 0.000 0.945 3997 R CB -0.512 29.627 30.300 -0.269 0.000 0.845 3997 R HN 0.681 nan 8.270 nan 0.000 0.430 3998 E N 1.021 120.972 120.200 -0.415 0.000 2.187 3998 E HA -0.230 4.085 4.350 -0.059 0.000 0.199 3998 E C 1.272 177.632 176.600 -0.399 0.000 1.004 3998 E CA 1.789 57.946 56.400 -0.406 0.000 0.813 3998 E CB -0.044 29.375 29.700 -0.468 0.000 0.736 3998 E HN 0.367 nan 8.360 nan 0.000 0.468 3999 N N 0.347 118.943 118.700 -0.172 0.000 2.368 3999 N HA -0.031 4.674 4.740 -0.059 0.000 0.176 3999 N C 2.097 177.618 175.510 0.018 0.000 1.021 3999 N CA 0.817 53.877 53.050 0.017 0.000 0.888 3999 N CB -0.095 38.428 38.487 0.061 0.000 0.995 3999 N HN 0.266 nan 8.380 nan 0.000 0.437 4000 L N 0.467 121.662 121.223 -0.047 0.000 2.042 4000 L HA -0.195 4.110 4.340 -0.059 0.000 0.210 4000 L C 2.565 179.415 176.870 -0.033 0.000 1.076 4000 L CA 1.403 56.221 54.840 -0.038 0.000 0.749 4000 L CB -0.722 41.296 42.059 -0.068 0.000 0.893 4000 L HN 0.124 nan 8.230 nan 0.000 0.432 4001 Y N 0.326 120.487 120.300 -0.230 0.000 2.165 4001 Y HA -0.292 4.223 4.550 -0.059 0.000 0.286 4001 Y C 2.271 178.137 175.900 -0.058 0.000 1.155 4001 Y CA 1.506 59.477 58.100 -0.214 0.000 1.164 4001 Y CB -0.256 37.987 38.460 -0.361 0.000 0.978 4001 Y HN -0.046 nan 8.280 nan 0.000 0.513 4002 F N 0.453 120.433 119.950 0.050 0.000 2.146 4002 F HA -0.141 4.350 4.527 -0.059 0.000 0.298 4002 F C 2.528 178.273 175.800 -0.092 0.000 1.096 4002 F CA 1.424 59.390 58.000 -0.056 0.000 1.275 4002 F CB -1.360 37.678 39.000 0.064 0.000 1.008 4002 F HN 0.083 nan 8.300 nan 0.000 0.480 4003 Q N 0.298 120.173 119.800 0.126 0.000 2.061 4003 Q HA -0.096 4.208 4.340 -0.059 0.000 0.204 4003 Q C 2.583 178.584 176.000 0.002 0.000 0.984 4003 Q CA 1.973 57.808 55.803 0.053 0.000 0.846 4003 Q CB -1.105 27.654 28.738 0.037 0.000 0.902 4003 Q HN 0.390 nan 8.270 nan 0.000 0.421 4004 G N -0.392 108.385 108.800 -0.038 0.000 2.422 4004 G HA2 -0.202 3.723 3.960 -0.059 0.000 0.218 4004 G HA3 -0.202 3.723 3.960 -0.059 0.000 0.218 4004 G C 1.278 176.136 174.900 -0.069 0.000 1.140 4004 G CA 0.682 45.748 45.100 -0.056 0.000 0.775 4004 G HN 0.321 nan 8.290 nan 0.000 0.545 4005 L N 0.329 121.479 121.223 -0.122 0.000 2.044 4005 L HA 0.186 4.490 4.340 -0.059 0.000 0.205 4005 L C 2.612 179.485 176.870 0.004 0.000 1.075 4005 L CA 1.814 56.604 54.840 -0.084 0.000 0.747 4005 L CB -0.482 41.470 42.059 -0.177 0.000 0.903 4005 L HN 0.210 nan 8.230 nan 0.000 0.435 4006 E N -0.510 119.689 120.200 -0.001 0.000 2.209 4006 E HA -0.247 4.068 4.350 -0.059 0.000 0.196 4006 E C 2.330 178.939 176.600 0.015 0.000 0.993 4006 E CA 1.686 58.092 56.400 0.008 0.000 0.819 4006 E CB -0.036 29.666 29.700 0.003 0.000 0.745 4006 E HN 0.457 nan 8.360 nan 0.000 0.477 4007 R N 0.215 120.720 120.500 0.008 0.000 2.148 4007 R HA 0.039 4.344 4.340 -0.059 0.000 0.223 4007 R C 2.141 178.448 176.300 0.012 0.000 1.088 4007 R CA 1.358 57.462 56.100 0.007 0.000 0.985 4007 R CB -1.149 29.151 30.300 -0.000 0.000 0.880 4007 R HN 0.223 nan 8.270 nan 0.000 0.451 4008 L N 0.129 121.364 121.223 0.019 0.000 2.341 4008 L HA 0.025 4.330 4.340 -0.059 0.000 0.214 4008 L C 1.390 178.282 176.870 0.036 0.000 1.115 4008 L CA 0.868 55.722 54.840 0.024 0.000 0.820 4008 L CB -0.074 42.001 42.059 0.026 0.000 0.944 4008 L HN 0.264 nan 8.230 nan 0.000 0.452 4009 D N 0.147 120.581 120.400 0.056 0.000 2.269 4009 D HA -0.092 4.512 4.640 -0.059 0.000 0.208 4009 D C 0.552 176.873 176.300 0.036 0.000 0.963 4009 D CA 0.415 54.455 54.000 0.066 0.000 0.864 4009 D CB -0.015 40.838 40.800 0.089 0.000 0.936 4009 D HN 0.216 nan 8.370 nan 0.000 0.505 4010 E N 0.159 120.373 120.200 0.024 0.000 2.924 4010 E HA 0.071 4.385 4.350 -0.059 0.000 0.236 4010 E C 1.046 177.653 176.600 0.012 0.000 1.028 4010 E CA 0.663 57.071 56.400 0.014 0.000 0.952 4010 E CB -0.093 29.613 29.700 0.009 0.000 0.918 4010 E HN 0.384 nan 8.360 nan 0.000 0.536 4011 G N 3.515 112.321 108.800 0.010 0.000 2.141 4011 G HA2 -0.282 3.643 3.960 -0.059 0.000 0.242 4011 G HA3 -0.282 3.643 3.960 -0.059 0.000 0.242 4011 G C 0.083 174.988 174.900 0.008 0.000 0.982 4011 G CA -0.146 44.958 45.100 0.007 0.000 0.662 4011 G HN 0.513 nan 8.290 nan 0.000 0.527 4012 L N 1.125 122.357 121.223 0.015 0.000 2.260 4012 L HA 0.591 4.896 4.340 -0.059 0.000 0.289 4012 L C 0.297 177.178 176.870 0.019 0.000 1.057 4012 L CA -0.720 54.130 54.840 0.017 0.000 0.811 4012 L CB 0.391 42.467 42.059 0.028 0.000 1.184 4012 L HN 0.171 nan 8.230 nan 0.000 0.429 4013 R N 5.267 125.773 120.500 0.011 0.000 2.229 4013 R HA 0.347 4.652 4.340 -0.059 0.000 0.332 4013 R C -0.597 175.710 176.300 0.012 0.000 0.989 4013 R CA -0.645 55.462 56.100 0.011 0.000 0.842 4013 R CB 1.553 31.855 30.300 0.004 0.000 1.119 4013 R HN 0.563 nan 8.270 nan 0.000 0.456 4014 K N 2.390 122.802 120.400 0.020 0.000 2.154 4014 K HA 0.170 4.454 4.320 -0.059 0.000 0.264 4014 K C 0.000 176.609 176.600 0.015 0.000 1.008 4014 K CA -0.264 56.038 56.287 0.025 0.000 0.937 4014 K CB 1.083 33.610 32.500 0.044 0.000 1.002 4014 K HN 0.488 nan 8.250 nan 0.000 0.469 4015 E N 0.576 120.785 120.200 0.015 0.000 2.334 4015 E HA 0.228 4.542 4.350 -0.059 0.000 0.256 4015 E C -0.993 175.623 176.600 0.025 0.000 0.958 4015 E CA -0.919 55.488 56.400 0.013 0.000 0.821 4015 E CB 1.216 30.922 29.700 0.010 0.000 1.269 4015 E HN 0.425 nan 8.360 nan 0.000 0.413 4016 D N 0.953 121.372 120.400 0.031 0.000 2.193 4016 D HA 0.350 4.955 4.640 -0.059 0.000 0.249 4016 D C -0.646 175.754 176.300 0.167 0.000 1.034 4016 D CA -0.051 53.999 54.000 0.084 0.000 0.902 4016 D CB 1.511 42.300 40.800 -0.019 0.000 1.182 4016 D HN 0.198 nan 8.370 nan 0.000 0.436 4017 M N 1.333 121.074 119.600 0.235 0.000 2.277 4017 M HA 0.431 4.876 4.480 -0.059 0.000 0.282 4017 M C -1.675 174.410 176.300 -0.358 0.000 1.074 4017 M CA -0.519 54.795 55.300 0.023 0.000 0.954 4017 M CB 1.980 34.545 32.600 -0.058 0.000 1.672 4017 M HN 0.409 nan 8.290 nan 0.000 0.471 4018 A N 3.771 126.266 122.820 -0.543 0.000 2.388 4018 A HA 0.609 4.894 4.320 -0.059 0.000 0.257 4018 A C -0.800 176.326 177.584 -0.762 0.000 1.095 4018 A CA -0.386 50.997 52.037 -1.090 0.000 0.791 4018 A CB 0.432 18.988 19.000 -0.740 0.000 1.029 4018 A HN 0.641 nan 8.150 nan 0.000 0.489 4019 V N 4.457 123.829 119.914 -0.903 0.000 2.325 4019 V HA 0.207 4.292 4.120 -0.059 0.000 0.280 4019 V C -0.750 174.966 176.094 -0.630 0.000 1.016 4019 V CA -0.385 61.527 62.300 -0.646 0.000 0.818 4019 V CB 0.503 31.886 31.823 -0.734 0.000 1.019 4019 V HN 0.946 nan 8.190 nan 0.000 0.434 4020 H N 2.612 121.505 119.070 -0.295 0.000 2.620 4020 H HA 0.700 5.244 4.556 -0.020 0.000 0.313 4020 H C -0.301 174.932 175.328 -0.158 0.000 1.075 4020 H CA -0.131 55.789 56.048 -0.213 0.000 1.397 4020 H CB 1.625 31.300 29.762 -0.145 0.000 1.446 4020 H HN 0.417 nan 8.280 nan 0.000 0.493 4021 V N 4.091 123.973 119.914 -0.054 0.000 2.932 4021 V HA 0.368 4.452 4.120 -0.059 0.000 0.307 4021 V C -0.525 175.621 176.094 0.087 0.000 1.147 4021 V CA -0.923 61.359 62.300 -0.030 0.000 0.951 4021 V CB 2.330 34.055 31.823 -0.164 0.000 1.031 4021 V HN 0.777 nan 8.190 nan 0.000 0.426 4022 R N 2.103 122.716 120.500 0.189 0.000 2.540 4022 R HA 0.523 4.828 4.340 -0.059 0.000 0.287 4022 R C 0.872 177.405 176.300 0.388 0.000 0.980 4022 R CA -0.752 55.523 56.100 0.291 0.000 0.966 4022 R CB 1.651 32.116 30.300 0.276 0.000 1.106 4022 R HN 0.614 nan 8.270 nan 0.000 0.480 4023 R N 0.979 121.715 120.500 0.392 0.000 2.081 4023 R HA -0.141 4.163 4.340 -0.059 0.000 0.235 4023 R C 0.266 176.695 176.300 0.215 0.000 1.131 4023 R CA 1.937 58.245 56.100 0.345 0.000 0.960 4023 R CB 0.089 30.485 30.300 0.161 0.000 0.856 4023 R HN 0.603 nan 8.270 nan 0.000 0.436 4024 D N -1.270 119.206 120.400 0.126 0.000 2.340 4024 D HA -0.004 4.601 4.640 -0.059 0.000 0.220 4024 D C 0.104 176.206 176.300 -0.329 0.000 1.039 4024 D CA 0.710 54.645 54.000 -0.107 0.000 0.866 4024 D CB 0.377 41.052 40.800 -0.209 0.000 0.913 4024 D HN 0.379 nan 8.370 nan 0.000 0.523 4025 H N -0.960 118.213 119.070 0.172 0.000 2.750 4025 H HA 0.173 4.697 4.556 -0.052 0.000 0.252 4025 H C 1.492 176.935 175.328 0.191 0.000 1.176 4025 H CA -0.007 56.143 56.048 0.170 0.000 0.987 4025 H CB 0.607 30.446 29.762 0.127 0.000 1.810 4025 H HN -0.042 nan 8.280 nan 0.000 0.630 4026 V N 0.714 120.806 119.914 0.297 0.000 2.250 4026 V HA -0.326 3.759 4.120 -0.059 0.000 0.250 4026 V C 2.246 178.507 176.094 0.277 0.000 1.060 4026 V CA 2.283 64.757 62.300 0.291 0.000 1.030 4026 V CB -0.723 31.284 31.823 0.306 0.000 0.643 4026 V HN 0.289 nan 8.190 nan 0.000 0.445 4027 F N 0.883 120.900 119.950 0.111 0.000 2.102 4027 F HA -0.149 4.345 4.527 -0.056 0.000 0.298 4027 F C 2.455 178.298 175.800 0.073 0.000 1.105 4027 F CA 2.150 60.190 58.000 0.067 0.000 1.239 4027 F CB -0.245 38.749 39.000 -0.011 0.000 0.991 4027 F HN 0.230 nan 8.300 nan 0.000 0.474 4028 E N -0.562 119.697 120.200 0.098 0.000 2.112 4028 E HA -0.160 4.154 4.350 -0.059 0.000 0.190 4028 E C 1.786 178.392 176.600 0.010 0.000 0.979 4028 E CA 0.999 57.407 56.400 0.013 0.000 0.814 4028 E CB -0.176 29.604 29.700 0.133 0.000 0.762 4028 E HN 0.384 nan 8.360 nan 0.000 0.460 4029 D N 0.533 120.979 120.400 0.076 0.000 2.117 4029 D HA -0.083 4.522 4.640 -0.059 0.000 0.197 4029 D C 2.030 178.324 176.300 -0.010 0.000 0.987 4029 D CA 0.876 54.903 54.000 0.045 0.000 0.829 4029 D CB -0.140 40.714 40.800 0.090 0.000 0.961 4029 D HN -0.052 nan 8.370 nan 0.000 0.460 4030 S N -0.126 115.590 115.700 0.027 0.000 2.382 4030 S HA -0.188 4.247 4.470 -0.059 0.000 0.228 4030 S C 1.822 176.278 174.600 -0.239 0.000 1.027 4030 S CA 0.684 58.933 58.200 0.081 0.000 0.991 4030 S CB -0.382 63.034 63.200 0.360 0.000 0.823 4030 S HN 0.389 nan 8.310 nan 0.000 0.469 4031 Y N 2.400 122.192 120.300 -0.847 0.000 2.114 4031 Y HA -0.112 4.402 4.550 -0.060 0.000 0.284 4031 Y C 2.548 178.037 175.900 -0.684 0.000 1.143 4031 Y CA 1.707 58.879 58.100 -1.548 0.000 1.135 4031 Y CB -0.264 37.170 38.460 -1.709 0.000 0.980 4031 Y HN 0.004 nan 8.280 nan 0.000 0.499 4032 R N 0.242 120.560 120.500 -0.303 0.000 2.120 4032 R HA -0.198 4.106 4.340 -0.059 0.000 0.234 4032 R C 1.969 178.186 176.300 -0.139 0.000 1.123 4032 R CA 1.854 57.874 56.100 -0.132 0.000 0.975 4032 R CB -0.189 30.103 30.300 -0.013 0.000 0.866 4032 R HN 0.424 nan 8.270 nan 0.000 0.446 4033 E N -0.273 119.833 120.200 -0.157 0.000 2.230 4033 E HA -0.018 4.297 4.350 -0.059 0.000 0.192 4033 E C 1.470 177.978 176.600 -0.154 0.000 0.987 4033 E CA 0.770 57.092 56.400 -0.131 0.000 0.841 4033 E CB 0.277 29.915 29.700 -0.104 0.000 0.783 4033 E HN 0.313 nan 8.360 nan 0.000 0.481 4034 L N -0.530 120.597 121.223 -0.160 0.000 2.749 4034 L HA 0.113 4.417 4.340 -0.059 0.000 0.242 4034 L C 1.993 178.796 176.870 -0.112 0.000 1.103 4034 L CA 0.196 54.994 54.840 -0.069 0.000 0.906 4034 L CB -0.156 42.001 42.059 0.163 0.000 1.228 4034 L HN 0.258 nan 8.230 nan 0.000 0.517 4035 H N 0.749 119.566 119.070 -0.422 0.000 2.457 4035 H HA -0.037 4.481 4.556 -0.062 0.000 0.294 4035 H C 1.309 176.481 175.328 -0.260 0.000 1.064 4035 H CA 0.896 56.699 56.048 -0.407 0.000 1.330 4035 H CB -0.045 29.116 29.762 -1.000 0.000 1.395 4035 H HN 0.279 nan 8.280 nan 0.000 0.541 4036 R N 0.942 120.951 120.500 -0.819 0.000 2.334 4036 R HA 0.117 4.422 4.340 -0.059 0.000 0.220 4036 R C 0.208 176.339 176.300 -0.281 0.000 0.917 4036 R CA -0.266 55.502 56.100 -0.554 0.000 1.073 4036 R CB 0.519 30.463 30.300 -0.593 0.000 1.056 4036 R HN 0.129 nan 8.270 nan 0.000 0.506 4037 K N 1.383 121.654 120.400 -0.214 0.000 2.138 4037 K HA 0.089 4.374 4.320 -0.059 0.000 0.251 4037 K C 0.652 177.191 176.600 -0.102 0.000 1.015 4037 K CA 0.027 56.233 56.287 -0.134 0.000 0.917 4037 K CB 1.083 33.521 32.500 -0.104 0.000 1.021 4037 K HN 0.028 nan 8.250 nan 0.000 0.485 4038 S N 0.391 116.041 115.700 -0.083 0.000 2.632 4038 S HA 0.212 4.646 4.470 -0.059 0.000 0.267 4038 S C -1.844 172.713 174.600 -0.071 0.000 1.276 4038 S CA -1.093 57.066 58.200 -0.068 0.000 0.998 4038 S CB 1.103 64.267 63.200 -0.059 0.000 0.953 4038 S HN 0.215 nan 8.310 nan 0.000 0.547 4039 P HA -0.094 nan 4.420 nan 0.000 0.215 4039 P C 1.339 178.572 177.300 -0.111 0.000 1.153 4039 P CA 1.162 64.208 63.100 -0.090 0.000 0.853 4039 P CB 0.030 31.685 31.700 -0.076 0.000 0.788 4040 E N 0.014 120.162 120.200 -0.087 0.000 2.077 4040 E HA -0.193 4.121 4.350 -0.059 0.000 0.193 4040 E C 1.967 178.522 176.600 -0.074 0.000 0.989 4040 E CA 1.135 57.486 56.400 -0.082 0.000 0.800 4040 E CB -0.786 28.882 29.700 -0.054 0.000 0.746 4040 E HN 0.450 nan 8.360 nan 0.000 0.452 4041 E N 0.115 120.275 120.200 -0.066 0.000 2.085 4041 E HA -0.180 4.135 4.350 -0.059 0.000 0.194 4041 E C 1.818 178.380 176.600 -0.065 0.000 0.994 4041 E CA 1.040 57.404 56.400 -0.060 0.000 0.801 4041 E CB -0.112 29.549 29.700 -0.064 0.000 0.743 4041 E HN 0.041 nan 8.360 nan 0.000 0.453 4042 M N 0.566 120.117 119.600 -0.081 0.000 2.632 4042 M HA -0.076 4.369 4.480 -0.059 0.000 0.256 4042 M C 0.999 177.244 176.300 -0.092 0.000 1.080 4042 M CA 1.288 56.539 55.300 -0.081 0.000 1.084 4042 M CB 0.214 32.758 32.600 -0.093 0.000 1.439 4042 M HN -0.181 nan 8.290 nan 0.000 0.509 4043 K N -0.589 119.741 120.400 -0.117 0.000 2.404 4043 K HA 0.133 4.418 4.320 -0.059 0.000 0.194 4043 K C -0.097 176.529 176.600 0.043 0.000 1.023 4043 K CA -0.111 56.113 56.287 -0.105 0.000 1.094 4043 K CB -0.131 32.250 32.500 -0.198 0.000 0.841 4043 K HN 0.472 nan 8.250 nan 0.000 0.523 4044 N N 1.107 119.816 118.700 0.015 0.000 2.399 4044 N HA 0.086 4.790 4.740 -0.059 0.000 0.250 4044 N C -0.413 175.128 175.510 0.052 0.000 1.272 4044 N CA -0.342 52.726 53.050 0.031 0.000 0.928 4044 N CB 0.574 39.063 38.487 0.004 0.000 1.158 4044 N HN -0.069 nan 8.380 nan 0.000 0.463 4045 R N 1.367 121.899 120.500 0.054 0.000 2.404 4045 R HA 0.080 4.384 4.340 -0.059 0.000 0.315 4045 R C -0.690 175.637 176.300 0.045 0.000 1.032 4045 R CA -0.401 55.735 56.100 0.060 0.000 0.992 4045 R CB 0.126 30.458 30.300 0.052 0.000 0.959 4045 R HN 0.253 nan 8.270 nan 0.000 0.428 4046 L N 5.327 126.550 121.223 -0.001 0.000 2.371 4046 L HA 0.231 4.535 4.340 -0.059 0.000 0.272 4046 L C -0.356 176.480 176.870 -0.057 0.000 1.124 4046 L CA -0.210 54.547 54.840 -0.138 0.000 0.816 4046 L CB 0.362 42.231 42.059 -0.316 0.000 1.129 4046 L HN 0.471 nan 8.230 nan 0.000 0.448 4047 Y N 2.354 122.483 120.300 -0.284 0.000 2.457 4047 Y HA 0.769 5.283 4.550 -0.059 0.000 0.343 4047 Y C -0.671 174.992 175.900 -0.396 0.000 0.994 4047 Y CA -1.748 56.188 58.100 -0.273 0.000 1.031 4047 Y CB 1.162 39.517 38.460 -0.174 0.000 1.246 4047 Y HN 0.508 nan 8.280 nan 0.000 0.449 4048 I N 2.753 123.069 120.570 -0.423 0.000 2.441 4048 I HA 0.813 4.948 4.170 -0.059 0.000 0.295 4048 I C -1.670 174.197 176.117 -0.418 0.000 0.994 4048 I CA -0.991 59.929 61.300 -0.633 0.000 1.144 4048 I CB 2.009 39.503 38.000 -0.843 0.000 1.314 4048 I HN 0.519 nan 8.210 nan 0.000 0.445 4049 V N 7.220 126.831 119.914 -0.506 0.000 2.350 4049 V HA 0.373 4.457 4.120 -0.059 0.000 0.285 4049 V C -0.470 175.511 176.094 -0.187 0.000 1.014 4049 V CA -0.250 61.903 62.300 -0.245 0.000 0.831 4049 V CB 0.741 32.416 31.823 -0.247 0.000 1.000 4049 V HN 0.576 nan 8.190 nan 0.000 0.433 4050 F N 2.770 122.731 119.950 0.018 0.000 2.438 4050 F HA 0.244 4.737 4.527 -0.057 0.000 0.360 4050 F C 1.099 176.942 175.800 0.072 0.000 1.118 4050 F CA -0.042 57.993 58.000 0.059 0.000 1.164 4050 F CB 0.634 39.675 39.000 0.068 0.000 1.131 4050 F HN 0.543 nan 8.300 nan 0.000 0.527 4051 E N 2.972 123.315 120.200 0.237 0.000 2.585 4051 E HA 0.086 4.400 4.350 -0.059 0.000 0.252 4051 E C 1.193 177.884 176.600 0.152 0.000 0.981 4051 E CA 0.812 57.312 56.400 0.165 0.000 0.943 4051 E CB 0.271 30.046 29.700 0.125 0.000 0.923 4051 E HN 0.978 nan 8.360 nan 0.000 0.486 4052 G N 3.732 112.602 108.800 0.116 0.000 2.168 4052 G HA2 -0.324 3.601 3.960 -0.059 0.000 0.257 4052 G HA3 -0.324 3.601 3.960 -0.059 0.000 0.257 4052 G C -0.193 174.759 174.900 0.086 0.000 0.997 4052 G CA 0.831 45.984 45.100 0.088 0.000 0.708 4052 G HN 0.662 nan 8.290 nan 0.000 0.520 4053 E N -0.693 119.573 120.200 0.110 0.000 2.222 4053 E HA 0.684 4.999 4.350 -0.059 0.000 0.267 4053 E C 0.150 176.799 176.600 0.081 0.000 0.884 4053 E CA -0.345 56.103 56.400 0.081 0.000 0.764 4053 E CB 1.149 30.883 29.700 0.056 0.000 1.169 4053 E HN 0.689 nan 8.360 nan 0.000 0.413 4054 E N 2.365 122.597 120.200 0.053 0.000 2.604 4054 E HA 0.115 4.430 4.350 -0.059 0.000 0.267 4054 E C 0.674 177.311 176.600 0.061 0.000 0.970 4054 E CA 0.522 56.952 56.400 0.049 0.000 0.956 4054 E CB -0.154 29.565 29.700 0.032 0.000 0.939 4054 E HN 0.711 nan 8.360 nan 0.000 0.465 4055 G N 1.944 110.779 108.800 0.059 0.000 2.178 4055 G HA2 0.318 4.242 3.960 -0.059 0.000 0.244 4055 G HA3 0.318 4.242 3.960 -0.059 0.000 0.244 4055 G C 0.113 175.049 174.900 0.059 0.000 1.213 4055 G CA 0.015 45.154 45.100 0.064 0.000 0.912 4055 G HN 0.571 nan 8.290 nan 0.000 0.474 4056 Q N 0.449 120.295 119.800 0.075 0.000 2.496 4056 Q HA 0.154 4.458 4.340 -0.059 0.000 0.286 4056 Q C -0.745 175.297 176.000 0.070 0.000 1.103 4056 Q CA -0.860 54.987 55.803 0.073 0.000 0.813 4056 Q CB 2.307 31.102 28.738 0.094 0.000 1.444 4056 Q HN 0.716 nan 8.270 nan 0.000 0.443 4057 D N 0.646 121.084 120.400 0.063 0.000 2.412 4057 D HA 0.045 4.650 4.640 -0.059 0.000 0.257 4057 D C 0.628 176.973 176.300 0.075 0.000 1.217 4057 D CA 0.297 54.331 54.000 0.058 0.000 0.897 4057 D CB 1.204 42.035 40.800 0.052 0.000 1.132 4057 D HN 0.636 nan 8.370 nan 0.000 0.493 4058 A N 4.291 127.148 122.820 0.061 0.000 1.892 4058 A HA -0.147 4.138 4.320 -0.059 0.000 0.218 4058 A C 2.082 179.716 177.584 0.084 0.000 1.188 4058 A CA 1.977 54.057 52.037 0.070 0.000 0.631 4058 A CB -0.870 18.153 19.000 0.039 0.000 0.822 4058 A HN 0.681 nan 8.150 nan 0.000 0.447 4059 G N -0.825 108.019 108.800 0.074 0.000 2.421 4059 G HA2 0.022 3.947 3.960 -0.059 0.000 0.216 4059 G HA3 0.022 3.947 3.960 -0.059 0.000 0.216 4059 G C 1.539 176.507 174.900 0.114 0.000 1.171 4059 G CA 1.272 46.425 45.100 0.088 0.000 0.775 4059 G HN 0.754 nan 8.290 nan 0.000 0.543 4060 G N 0.497 109.359 108.800 0.104 0.000 2.422 4060 G HA2 -0.092 3.833 3.960 -0.059 0.000 0.218 4060 G HA3 -0.092 3.833 3.960 -0.059 0.000 0.218 4060 G C 1.690 176.686 174.900 0.160 0.000 1.146 4060 G CA 0.760 45.930 45.100 0.116 0.000 0.769 4060 G HN 0.311 nan 8.290 nan 0.000 0.547 4061 L N -0.057 121.271 121.223 0.175 0.000 2.056 4061 L HA 0.090 4.395 4.340 -0.059 0.000 0.207 4061 L C 2.648 179.682 176.870 0.273 0.000 1.078 4061 L CA 1.032 56.024 54.840 0.253 0.000 0.749 4061 L CB -0.907 41.294 42.059 0.236 0.000 0.901 4061 L HN 0.226 nan 8.230 nan 0.000 0.433 4062 L N -0.464 120.878 121.223 0.200 0.000 2.046 4062 L HA -0.186 4.118 4.340 -0.059 0.000 0.208 4062 L C 2.749 179.870 176.870 0.418 0.000 1.077 4062 L CA 1.657 56.632 54.840 0.225 0.000 0.747 4062 L CB -0.649 41.515 42.059 0.175 0.000 0.896 4062 L HN 0.253 nan 8.230 nan 0.000 0.432 4063 R N -0.400 120.303 120.500 0.338 0.000 2.070 4063 R HA -0.226 4.079 4.340 -0.059 0.000 0.233 4063 R C 2.309 178.796 176.300 0.312 0.000 1.137 4063 R CA 1.883 58.176 56.100 0.322 0.000 0.945 4063 R CB -0.454 29.967 30.300 0.201 0.000 0.845 4063 R HN 0.568 nan 8.270 nan 0.000 0.430 4064 E N -0.464 119.901 120.200 0.276 0.000 2.086 4064 E HA -0.273 4.042 4.350 -0.059 0.000 0.200 4064 E C 1.700 178.499 176.600 0.331 0.000 1.012 4064 E CA 1.903 58.462 56.400 0.265 0.000 0.812 4064 E CB -0.392 29.461 29.700 0.254 0.000 0.743 4064 E HN 0.527 nan 8.360 nan 0.000 0.453 4065 W N 0.163 121.576 121.300 0.190 0.000 2.335 4065 W HA -0.267 4.359 4.660 -0.058 0.000 0.311 4065 W C 1.878 178.439 176.519 0.070 0.000 1.213 4065 W CA 1.938 59.346 57.345 0.105 0.000 1.274 4065 W CB -0.684 28.739 29.460 -0.062 0.000 1.148 4065 W HN 0.168 nan 8.180 nan 0.000 0.498 4066 Y N 0.130 120.531 120.300 0.168 0.000 2.207 4066 Y HA -0.305 4.211 4.550 -0.055 0.000 0.287 4066 Y C 2.693 178.518 175.900 -0.124 0.000 1.156 4066 Y CA 2.308 60.355 58.100 -0.088 0.000 1.182 4066 Y CB -1.020 37.504 38.460 0.106 0.000 0.979 4066 Y HN -0.022 nan 8.280 nan 0.000 0.521 4067 M N -1.028 118.661 119.600 0.148 0.000 2.117 4067 M HA -0.233 4.212 4.480 -0.059 0.000 0.262 4067 M C 2.057 178.360 176.300 0.005 0.000 1.065 4067 M CA 1.717 57.060 55.300 0.073 0.000 1.114 4067 M CB -0.480 32.178 32.600 0.096 0.000 1.361 4067 M HN 0.215 nan 8.290 nan 0.000 0.408 4068 I N 0.124 120.691 120.570 -0.005 0.000 2.179 4068 I HA -0.296 3.838 4.170 -0.059 0.000 0.242 4068 I C 2.217 178.268 176.117 -0.110 0.000 1.088 4068 I CA 0.879 62.163 61.300 -0.027 0.000 1.357 4068 I CB -0.442 37.587 38.000 0.048 0.000 1.051 4068 I HN 0.244 nan 8.210 nan 0.000 0.409 4069 I N 0.493 120.911 120.570 -0.254 0.000 2.264 4069 I HA -0.260 3.875 4.170 -0.059 0.000 0.248 4069 I C 2.674 178.666 176.117 -0.207 0.000 1.111 4069 I CA 1.475 62.638 61.300 -0.227 0.000 1.382 4069 I CB -1.406 36.287 38.000 -0.511 0.000 1.060 4069 I HN 0.193 nan 8.210 nan 0.000 0.418 4070 S N 0.802 116.394 115.700 -0.182 0.000 2.353 4070 S HA -0.180 4.255 4.470 -0.059 0.000 0.222 4070 S C 2.082 176.548 174.600 -0.223 0.000 1.035 4070 S CA 1.319 59.402 58.200 -0.195 0.000 1.025 4070 S CB -0.212 62.938 63.200 -0.083 0.000 0.902 4070 S HN 0.440 nan 8.310 nan 0.000 0.440 4071 R N 0.984 121.409 120.500 -0.124 0.000 2.070 4071 R HA -0.022 4.282 4.340 -0.059 0.000 0.232 4071 R C 2.215 178.411 176.300 -0.174 0.000 1.138 4071 R CA 1.176 57.227 56.100 -0.082 0.000 0.936 4071 R CB -0.372 29.904 30.300 -0.041 0.000 0.839 4071 R HN 0.284 nan 8.270 nan 0.000 0.429 4072 E N 0.815 120.877 120.200 -0.229 0.000 2.268 4072 E HA -0.177 4.137 4.350 -0.059 0.000 0.195 4072 E C 1.808 177.988 176.600 -0.701 0.000 0.995 4072 E CA 0.771 56.971 56.400 -0.334 0.000 0.836 4072 E CB -0.211 29.334 29.700 -0.258 0.000 0.763 4072 E HN 0.337 nan 8.360 nan 0.000 0.491 4073 M N -0.558 118.590 119.600 -0.753 0.000 2.149 4073 M HA -0.175 4.270 4.480 -0.059 0.000 0.261 4073 M C 0.646 176.583 176.300 -0.604 0.000 1.064 4073 M CA 1.491 56.314 55.300 -0.796 0.000 1.102 4073 M CB 0.031 32.060 32.600 -0.951 0.000 1.369 4073 M HN -0.035 nan 8.290 nan 0.000 0.408 4074 F N -0.181 119.554 119.950 -0.357 0.000 2.641 4074 F HA 0.269 4.762 4.527 -0.057 0.000 0.302 4074 F C 0.586 176.281 175.800 -0.174 0.000 1.098 4074 F CA -0.822 56.950 58.000 -0.379 0.000 1.318 4074 F CB -0.824 37.669 39.000 -0.846 0.000 1.035 4074 F HN 0.081 nan 8.300 nan 0.000 0.551 4075 N N 2.541 121.228 118.700 -0.020 0.000 2.452 4075 N HA 0.022 4.727 4.740 -0.059 0.000 0.266 4075 N C -1.783 173.662 175.510 -0.108 0.000 1.209 4075 N CA -1.189 51.799 53.050 -0.103 0.000 0.929 4075 N CB 1.378 39.708 38.487 -0.262 0.000 1.063 4075 N HN -0.044 nan 8.380 nan 0.000 0.472 4076 P HA -0.064 nan 4.420 nan 0.000 0.221 4076 P C 1.367 178.579 177.300 -0.148 0.000 1.145 4076 P CA 1.220 64.291 63.100 -0.048 0.000 0.795 4076 P CB 0.196 31.875 31.700 -0.034 0.000 0.775 4077 M N -2.699 116.707 119.600 -0.322 0.000 2.213 4077 M HA -0.163 4.281 4.480 -0.059 0.000 0.263 4077 M C 1.354 177.421 176.300 -0.387 0.000 1.062 4077 M CA 1.710 56.765 55.300 -0.409 0.000 1.105 4077 M CB -0.685 31.574 32.600 -0.568 0.000 1.385 4077 M HN -0.001 nan 8.290 nan 0.000 0.417 4078 Y N -0.149 120.085 120.300 -0.111 0.000 2.490 4078 Y HA 0.350 4.866 4.550 -0.058 0.000 0.285 4078 Y C 1.632 177.448 175.900 -0.141 0.000 1.117 4078 Y CA 0.105 58.111 58.100 -0.156 0.000 1.262 4078 Y CB -0.542 37.817 38.460 -0.169 0.000 1.043 4078 Y HN 0.321 nan 8.280 nan 0.000 0.553 4079 A N -0.332 122.501 122.820 0.022 0.000 2.887 4079 A HA -0.235 4.050 4.320 -0.059 0.000 0.257 4079 A C 1.120 178.737 177.584 0.055 0.000 1.372 4079 A CA 1.206 53.248 52.037 0.007 0.000 0.879 4079 A CB -2.188 16.769 19.000 -0.072 0.000 1.082 4079 A HN 0.488 nan 8.150 nan 0.000 0.703 4080 L N -2.719 118.557 121.223 0.089 0.000 2.102 4080 L HA 0.234 4.539 4.340 -0.059 0.000 0.202 4080 L C 1.045 177.924 176.870 0.017 0.000 1.076 4080 L CA 1.063 55.909 54.840 0.010 0.000 0.761 4080 L CB -0.073 41.876 42.059 -0.183 0.000 0.921 4080 L HN 0.476 nan 8.230 nan 0.000 0.444 4081 F N -0.723 119.397 119.950 0.282 0.000 2.522 4081 F HA 0.540 5.030 4.527 -0.060 0.000 0.324 4081 F C 0.274 176.274 175.800 0.334 0.000 1.077 4081 F CA -0.744 57.469 58.000 0.355 0.000 0.944 4081 F CB 1.557 40.851 39.000 0.490 0.000 1.175 4081 F HN -0.175 nan 8.300 nan 0.000 0.468 4082 R N 0.717 121.501 120.500 0.474 0.000 2.686 4082 R HA 0.524 4.828 4.340 -0.059 0.000 0.283 4082 R C -1.147 175.190 176.300 0.062 0.000 0.978 4082 R CA -0.630 55.613 56.100 0.238 0.000 0.897 4082 R CB 1.875 32.247 30.300 0.119 0.000 1.192 4082 R HN 0.804 nan 8.270 nan 0.000 0.457 4083 T N 0.576 115.020 114.554 -0.183 0.000 2.918 4083 T HA 0.069 4.384 4.350 -0.059 0.000 0.302 4083 T C 0.493 175.040 174.700 -0.255 0.000 1.045 4083 T CA -0.515 61.295 62.100 -0.483 0.000 1.114 4083 T CB 1.277 69.851 68.868 -0.491 0.000 0.965 4083 T HN 0.538 nan 8.240 nan 0.000 0.540 4084 S N 3.491 119.030 115.700 -0.269 0.000 2.515 4084 S HA 0.151 4.585 4.470 -0.059 0.000 0.285 4084 S C -0.976 173.526 174.600 -0.162 0.000 1.265 4084 S CA -1.378 56.723 58.200 -0.166 0.000 1.079 4084 S CB 0.214 63.321 63.200 -0.155 0.000 0.877 4084 S HN 0.667 nan 8.310 nan 0.000 0.493 4085 P HA 0.060 nan 4.420 nan 0.000 0.223 4085 P C 1.350 178.563 177.300 -0.144 0.000 1.151 4085 P CA 1.013 64.044 63.100 -0.114 0.000 0.787 4085 P CB -0.226 31.428 31.700 -0.076 0.000 0.788 4086 G N -0.038 108.666 108.800 -0.160 0.000 2.411 4086 G HA2 -0.100 3.825 3.960 -0.059 0.000 0.213 4086 G HA3 -0.100 3.825 3.960 -0.059 0.000 0.213 4086 G C 1.133 175.905 174.900 -0.212 0.000 1.166 4086 G CA 0.457 45.425 45.100 -0.220 0.000 0.802 4086 G HN 0.146 nan 8.290 nan 0.000 0.533 4087 D N -0.339 119.952 120.400 -0.180 0.000 2.407 4087 D HA 0.119 4.723 4.640 -0.059 0.000 0.208 4087 D C 1.377 177.573 176.300 -0.173 0.000 1.083 4087 D CA -0.156 53.745 54.000 -0.166 0.000 0.844 4087 D CB 0.487 41.200 40.800 -0.145 0.000 0.967 4087 D HN 0.032 nan 8.370 nan 0.000 0.506 4088 R N -0.561 119.821 120.500 -0.197 0.000 4.115 4088 R HA -0.184 4.121 4.340 -0.059 0.000 0.417 4088 R C 1.370 177.500 176.300 -0.284 0.000 0.756 4088 R CA 1.111 57.083 56.100 -0.213 0.000 1.709 4088 R CB -2.056 28.153 30.300 -0.153 0.000 2.307 4088 R HN 0.246 nan 8.270 nan 0.000 0.451 4089 V N 1.412 121.165 119.914 -0.268 0.000 3.565 4089 V HA 0.018 4.103 4.120 -0.059 0.000 0.260 4089 V C 1.112 177.002 176.094 -0.340 0.000 1.231 4089 V CA 1.419 63.556 62.300 -0.272 0.000 1.100 4089 V CB 0.619 32.322 31.823 -0.201 0.000 0.807 4089 V HN 0.565 nan 8.190 nan 0.000 0.454 4090 T N -1.861 112.479 114.554 -0.356 0.000 2.943 4090 T HA 0.637 4.952 4.350 -0.059 0.000 0.284 4090 T C -1.012 173.396 174.700 -0.487 0.000 1.015 4090 T CA -0.404 61.534 62.100 -0.271 0.000 1.042 4090 T CB 1.729 70.537 68.868 -0.100 0.000 1.055 4090 T HN 0.091 nan 8.240 nan 0.000 0.500 4091 Y N -0.126 120.032 120.300 -0.237 0.000 2.499 4091 Y HA 0.616 5.131 4.550 -0.058 0.000 0.347 4091 Y C 0.785 176.713 175.900 0.046 0.000 0.987 4091 Y CA -0.808 57.208 58.100 -0.141 0.000 1.044 4091 Y CB 2.745 40.966 38.460 -0.397 0.000 1.245 4091 Y HN 0.976 nan 8.280 nan 0.000 0.461 4092 T N 0.035 114.751 114.554 0.269 0.000 2.742 4092 T HA 0.554 4.868 4.350 -0.059 0.000 0.282 4092 T C -0.398 174.421 174.700 0.199 0.000 1.025 4092 T CA -1.046 61.170 62.100 0.194 0.000 1.020 4092 T CB 1.231 70.207 68.868 0.180 0.000 1.317 4092 T HN 0.392 nan 8.240 nan 0.000 0.538 4093 I N 2.352 122.928 120.570 0.010 0.000 2.683 4093 I HA 0.066 4.201 4.170 -0.059 0.000 0.286 4093 I C 0.590 176.700 176.117 -0.011 0.000 1.175 4093 I CA -0.159 61.046 61.300 -0.157 0.000 1.429 4093 I CB 0.159 37.991 38.000 -0.279 0.000 1.371 4093 I HN 0.584 nan 8.210 nan 0.000 0.569 4094 N N 9.687 128.409 118.700 0.036 0.000 2.411 4094 N HA 0.156 4.860 4.740 -0.059 0.000 0.259 4094 N C -1.614 173.934 175.510 0.063 0.000 1.103 4094 N CA -1.860 51.232 53.050 0.071 0.000 0.954 4094 N CB 0.932 39.474 38.487 0.092 0.000 1.085 4094 N HN 0.245 nan 8.380 nan 0.000 0.485 4095 P HA -0.100 nan 4.420 nan 0.000 0.219 4095 P C 0.201 177.575 177.300 0.123 0.000 1.146 4095 P CA 1.059 64.212 63.100 0.089 0.000 0.808 4095 P CB 0.235 31.980 31.700 0.076 0.000 0.779 4096 S N -0.279 115.441 115.700 0.034 0.000 2.710 4096 S HA 0.026 4.460 4.470 -0.059 0.000 0.224 4096 S C 1.719 176.122 174.600 -0.327 0.000 0.948 4096 S CA 0.398 58.522 58.200 -0.125 0.000 0.949 4096 S CB -0.822 62.308 63.200 -0.118 0.000 0.778 4096 S HN 0.315 nan 8.310 nan 0.000 0.498 4097 S N 1.875 117.486 115.700 -0.148 0.000 2.469 4097 S HA -0.208 4.227 4.470 -0.059 0.000 0.238 4097 S C 1.526 175.748 174.600 -0.629 0.000 0.998 4097 S CA 1.229 59.335 58.200 -0.157 0.000 0.957 4097 S CB -0.775 62.604 63.200 0.299 0.000 0.764 4097 S HN 0.881 nan 8.310 nan 0.000 0.514 4098 H N 0.359 118.930 119.070 -0.832 0.000 2.521 4098 H HA 0.070 4.590 4.556 -0.059 0.000 0.286 4098 H C 2.219 177.172 175.328 -0.626 0.000 1.034 4098 H CA 0.911 56.213 56.048 -1.243 0.000 1.278 4098 H CB -1.385 27.651 29.762 -1.210 0.000 1.386 4098 H HN 0.672 nan 8.280 nan 0.000 0.567 4099 C N -0.870 117.986 119.300 -0.739 0.000 2.456 4099 C HA 0.017 4.442 4.460 -0.059 0.000 0.279 4099 C C 1.176 176.010 174.990 -0.259 0.000 1.427 4099 C CA -0.338 58.437 59.018 -0.406 0.000 1.778 4099 C CB -1.297 26.218 27.740 -0.375 0.000 1.842 4099 C HN 0.557 nan 8.230 nan 0.000 0.531 4100 N N 2.690 121.221 118.700 -0.282 0.000 2.415 4100 N HA 0.275 4.980 4.740 -0.059 0.000 0.246 4100 N C -1.411 174.036 175.510 -0.104 0.000 1.078 4100 N CA -2.401 50.544 53.050 -0.176 0.000 0.942 4100 N CB 0.930 39.318 38.487 -0.165 0.000 1.140 4100 N HN 0.277 nan 8.380 nan 0.000 0.501 4101 P HA 0.019 nan 4.420 nan 0.000 0.242 4101 P C -0.322 177.075 177.300 0.161 0.000 1.197 4101 P CA 0.794 63.937 63.100 0.072 0.000 0.765 4101 P CB 0.160 31.888 31.700 0.046 0.000 0.936 4102 N N -0.455 118.311 118.700 0.110 0.000 2.230 4102 N HA -0.036 4.669 4.740 -0.059 0.000 0.202 4102 N C 1.746 177.386 175.510 0.217 0.000 1.119 4102 N CA -0.274 52.862 53.050 0.142 0.000 0.851 4102 N CB -0.311 38.213 38.487 0.061 0.000 0.990 4102 N HN 0.284 nan 8.380 nan 0.000 0.497 4103 H N 0.732 119.833 119.070 0.051 0.000 2.319 4103 H HA -0.101 4.419 4.556 -0.060 0.000 0.299 4103 H C 1.797 177.328 175.328 0.337 0.000 1.092 4103 H CA 0.884 56.984 56.048 0.088 0.000 1.302 4103 H CB -0.622 29.221 29.762 0.135 0.000 1.373 4103 H HN 0.086 nan 8.280 nan 0.000 0.497 4104 L N 1.735 122.850 121.223 -0.179 0.000 2.013 4104 L HA -0.216 4.088 4.340 -0.059 0.000 0.212 4104 L C 3.071 180.074 176.870 0.223 0.000 1.073 4104 L CA 2.381 57.226 54.840 0.008 0.000 0.753 4104 L CB -1.306 40.728 42.059 -0.042 0.000 0.890 4104 L HN 0.619 nan 8.230 nan 0.000 0.432 4105 S N -2.541 113.292 115.700 0.221 0.000 2.406 4105 S HA -0.185 4.249 4.470 -0.059 0.000 0.228 4105 S C 2.116 176.910 174.600 0.325 0.000 1.020 4105 S CA 0.613 58.971 58.200 0.263 0.000 0.965 4105 S CB -0.922 62.430 63.200 0.254 0.000 0.798 4105 S HN 0.428 nan 8.310 nan 0.000 0.488 4106 Y N 0.620 120.992 120.300 0.120 0.000 2.333 4106 Y HA 0.049 4.564 4.550 -0.059 0.000 0.290 4106 Y C 1.852 177.853 175.900 0.167 0.000 1.144 4106 Y CA 1.187 59.321 58.100 0.058 0.000 1.228 4106 Y CB -0.361 37.944 38.460 -0.259 0.000 0.985 4106 Y HN 0.240 nan 8.280 nan 0.000 0.542 4107 F N 0.002 120.177 119.950 0.374 0.000 2.163 4107 F HA -0.125 4.368 4.527 -0.058 0.000 0.297 4107 F C 2.376 178.368 175.800 0.321 0.000 1.094 4107 F CA 1.335 59.552 58.000 0.362 0.000 1.290 4107 F CB -0.525 38.623 39.000 0.248 0.000 1.017 4107 F HN -0.142 nan 8.300 nan 0.000 0.483 4108 K N -0.263 120.379 120.400 0.402 0.000 2.063 4108 K HA -0.243 4.042 4.320 -0.059 0.000 0.208 4108 K C 2.239 178.954 176.600 0.193 0.000 1.048 4108 K CA 1.612 58.037 56.287 0.231 0.000 0.928 4108 K CB -0.496 32.119 32.500 0.192 0.000 0.713 4108 K HN 0.215 nan 8.250 nan 0.000 0.442 4109 F N 0.891 120.907 119.950 0.110 0.000 2.075 4109 F HA -0.200 4.294 4.527 -0.055 0.000 0.297 4109 F C 2.003 177.854 175.800 0.085 0.000 1.113 4109 F CA 1.510 59.535 58.000 0.042 0.000 1.218 4109 F CB -0.774 38.218 39.000 -0.014 0.000 0.984 4109 F HN -0.125 nan 8.300 nan 0.000 0.472 4110 V N 0.753 120.715 119.914 0.081 0.000 2.490 4110 V HA -0.146 3.939 4.120 -0.059 0.000 0.250 4110 V C 2.383 178.523 176.094 0.078 0.000 1.061 4110 V CA 2.264 64.629 62.300 0.108 0.000 1.064 4110 V CB -1.285 30.851 31.823 0.521 0.000 0.670 4110 V HN 0.533 nan 8.190 nan 0.000 0.461 4111 G N -0.158 108.587 108.800 -0.091 0.000 2.418 4111 G HA2 -0.232 3.693 3.960 -0.059 0.000 0.217 4111 G HA3 -0.232 3.693 3.960 -0.059 0.000 0.217 4111 G C 1.703 176.412 174.900 -0.318 0.000 1.158 4111 G CA 0.728 45.449 45.100 -0.633 0.000 0.771 4111 G HN 0.464 nan 8.290 nan 0.000 0.545 4112 R N -0.113 120.249 120.500 -0.230 0.000 2.073 4112 R HA -0.014 4.291 4.340 -0.059 0.000 0.234 4112 R C 2.519 178.694 176.300 -0.209 0.000 1.134 4112 R CA 0.817 56.791 56.100 -0.209 0.000 0.952 4112 R CB -0.612 29.601 30.300 -0.146 0.000 0.850 4112 R HN 0.295 nan 8.270 nan 0.000 0.433 4113 I N 0.690 121.088 120.570 -0.286 0.000 2.099 4113 I HA -0.225 3.910 4.170 -0.059 0.000 0.239 4113 I C 2.604 178.718 176.117 -0.005 0.000 1.066 4113 I CA 1.149 62.344 61.300 -0.175 0.000 1.324 4113 I CB -1.243 36.552 38.000 -0.342 0.000 1.037 4113 I HN -0.099 nan 8.210 nan 0.000 0.401 4114 V N 1.488 121.428 119.914 0.043 0.000 2.278 4114 V HA -0.334 3.751 4.120 -0.059 0.000 0.251 4114 V C 2.795 178.938 176.094 0.080 0.000 1.062 4114 V CA 2.212 64.628 62.300 0.192 0.000 1.038 4114 V CB -1.242 30.861 31.823 0.467 0.000 0.646 4114 V HN 0.518 nan 8.190 nan 0.000 0.447 4115 A N -1.195 121.509 122.820 -0.192 0.000 1.969 4115 A HA -0.202 4.083 4.320 -0.059 0.000 0.218 4115 A C 2.358 179.848 177.584 -0.157 0.000 1.169 4115 A CA 1.776 53.499 52.037 -0.522 0.000 0.635 4115 A CB -0.441 17.946 19.000 -1.022 0.000 0.810 4115 A HN 0.454 nan 8.150 nan 0.000 0.445 4116 K N -0.169 120.199 120.400 -0.055 0.000 2.026 4116 K HA -0.128 4.157 4.320 -0.059 0.000 0.208 4116 K C 2.303 179.016 176.600 0.189 0.000 1.048 4116 K CA 1.237 57.580 56.287 0.093 0.000 0.929 4116 K CB -0.400 32.177 32.500 0.129 0.000 0.713 4116 K HN 0.385 nan 8.250 nan 0.000 0.439 4117 A N 0.951 123.858 122.820 0.144 0.000 1.869 4117 A HA -0.188 4.097 4.320 -0.059 0.000 0.218 4117 A C 2.360 179.969 177.584 0.043 0.000 1.203 4117 A CA 2.227 54.272 52.037 0.014 0.000 0.638 4117 A CB -0.980 17.991 19.000 -0.048 0.000 0.831 4117 A HN 0.160 nan 8.150 nan 0.000 0.450 4118 V N -1.340 118.634 119.914 0.100 0.000 2.255 4118 V HA -0.322 3.763 4.120 -0.059 0.000 0.247 4118 V C 2.383 178.596 176.094 0.199 0.000 1.051 4118 V CA 2.309 64.701 62.300 0.154 0.000 1.018 4118 V CB -1.212 30.739 31.823 0.213 0.000 0.641 4118 V HN 0.708 nan 8.190 nan 0.000 0.445 4119 Y N 1.596 121.941 120.300 0.074 0.000 2.139 4119 Y HA -0.279 4.235 4.550 -0.059 0.000 0.282 4119 Y C 1.993 177.933 175.900 0.066 0.000 1.179 4119 Y CA 2.236 60.383 58.100 0.078 0.000 1.161 4119 Y CB -0.247 38.222 38.460 0.014 0.000 0.970 4119 Y HN 0.310 nan 8.280 nan 0.000 0.511 4120 D N 0.374 120.788 120.400 0.023 0.000 2.325 4120 D HA 0.002 4.607 4.640 -0.059 0.000 0.225 4120 D C -0.213 176.043 176.300 -0.075 0.000 1.096 4120 D CA 0.467 54.426 54.000 -0.068 0.000 0.844 4120 D CB -0.459 40.395 40.800 0.091 0.000 0.925 4120 D HN 0.408 nan 8.370 nan 0.000 0.513 4121 N N 0.925 119.598 118.700 -0.046 0.000 2.727 4121 N HA -0.265 4.440 4.740 -0.059 0.000 0.249 4121 N C 0.069 175.543 175.510 -0.060 0.000 1.048 4121 N CA 0.505 53.533 53.050 -0.037 0.000 0.714 4121 N CB -1.334 37.103 38.487 -0.083 0.000 0.959 4121 N HN 0.271 nan 8.380 nan 0.000 0.544 4122 R N 0.829 121.269 120.500 -0.099 0.000 2.312 4122 R HA 0.522 4.826 4.340 -0.059 0.000 0.311 4122 R C -0.298 175.901 176.300 -0.169 0.000 1.004 4122 R CA -0.473 55.508 56.100 -0.198 0.000 0.902 4122 R CB 0.630 30.650 30.300 -0.467 0.000 1.073 4122 R HN 0.219 nan 8.270 nan 0.000 0.457 4123 L N 5.862 127.009 121.223 -0.128 0.000 2.292 4123 L HA 0.405 4.710 4.340 -0.059 0.000 0.284 4123 L C -0.382 176.425 176.870 -0.105 0.000 1.065 4123 L CA -0.595 54.193 54.840 -0.085 0.000 0.806 4123 L CB 0.873 42.906 42.059 -0.044 0.000 1.175 4123 L HN 0.467 nan 8.230 nan 0.000 0.431 4124 L N 2.908 124.076 121.223 -0.092 0.000 2.325 4124 L HA 0.352 4.656 4.340 -0.059 0.000 0.278 4124 L C 0.192 176.966 176.870 -0.160 0.000 1.023 4124 L CA -0.616 54.169 54.840 -0.093 0.000 0.811 4124 L CB 1.604 43.628 42.059 -0.059 0.000 1.249 4124 L HN 0.527 nan 8.230 nan 0.000 0.431 4125 E N 1.667 121.790 120.200 -0.128 0.000 2.222 4125 E HA 0.138 4.452 4.350 -0.059 0.000 0.312 4125 E C -1.131 175.294 176.600 -0.292 0.000 1.263 4125 E CA -0.123 56.162 56.400 -0.193 0.000 1.356 4125 E CB -0.017 29.722 29.700 0.064 0.000 1.180 4125 E HN 0.405 nan 8.360 nan 0.000 0.494 4126 C N 1.665 120.652 119.300 -0.522 0.000 2.379 4126 C HA 0.435 4.859 4.460 -0.059 0.000 0.323 4126 C C -0.682 173.790 174.990 -0.864 0.000 1.262 4126 C CA -0.888 57.858 59.018 -0.455 0.000 1.581 4126 C CB -0.227 27.316 27.740 -0.329 0.000 2.221 4126 C HN 0.509 nan 8.230 nan 0.000 0.497 4127 Y N 2.312 122.307 120.300 -0.508 0.000 2.363 4127 Y HA 0.580 5.094 4.550 -0.059 0.000 0.325 4127 Y C -0.058 175.566 175.900 -0.460 0.000 0.984 4127 Y CA -0.505 57.419 58.100 -0.292 0.000 1.248 4127 Y CB 0.513 38.897 38.460 -0.128 0.000 1.116 4127 Y HN 0.546 nan 8.280 nan 0.000 0.470 4128 F N 0.284 120.246 119.950 0.019 0.000 2.410 4128 F HA 0.533 5.024 4.527 -0.060 0.000 0.324 4128 F C 0.995 176.698 175.800 -0.161 0.000 1.093 4128 F CA -1.162 56.670 58.000 -0.279 0.000 1.028 4128 F CB 0.792 39.386 39.000 -0.676 0.000 1.309 4128 F HN 0.335 nan 8.300 nan 0.000 0.499 4129 T N -1.842 112.759 114.554 0.079 0.000 2.860 4129 T HA 0.216 4.530 4.350 -0.059 0.000 0.299 4129 T C 1.139 175.907 174.700 0.114 0.000 1.045 4129 T CA -0.644 61.504 62.100 0.079 0.000 1.071 4129 T CB 0.771 69.674 68.868 0.058 0.000 0.985 4129 T HN 0.764 nan 8.240 nan 0.000 0.537 4130 R N 0.965 121.566 120.500 0.167 0.000 2.115 4130 R HA -0.031 4.273 4.340 -0.059 0.000 0.230 4130 R C 2.224 178.569 176.300 0.074 0.000 1.111 4130 R CA 1.281 57.523 56.100 0.238 0.000 0.976 4130 R CB -0.946 29.447 30.300 0.155 0.000 0.870 4130 R HN 0.514 nan 8.270 nan 0.000 0.445 4131 S N 0.858 116.537 115.700 -0.035 0.000 2.374 4131 S HA -0.165 4.269 4.470 -0.059 0.000 0.227 4131 S C 1.400 175.678 174.600 -0.536 0.000 1.037 4131 S CA 1.585 59.641 58.200 -0.241 0.000 1.024 4131 S CB -0.387 62.725 63.200 -0.147 0.000 0.861 4131 S HN 0.400 nan 8.310 nan 0.000 0.456 4132 F N 1.052 120.787 119.950 -0.358 0.000 2.113 4132 F HA -0.126 4.366 4.527 -0.060 0.000 0.297 4132 F C 1.912 177.531 175.800 -0.301 0.000 1.103 4132 F CA 1.320 59.134 58.000 -0.310 0.000 1.248 4132 F CB -0.475 38.353 39.000 -0.286 0.000 0.999 4132 F HN 0.170 nan 8.300 nan 0.000 0.475 4133 Y N 0.825 121.154 120.300 0.047 0.000 2.165 4133 Y HA -0.238 4.277 4.550 -0.059 0.000 0.286 4133 Y C 2.400 178.229 175.900 -0.117 0.000 1.155 4133 Y CA 1.651 59.746 58.100 -0.009 0.000 1.164 4133 Y CB -1.022 37.493 38.460 0.091 0.000 0.978 4133 Y HN 0.007 nan 8.280 nan 0.000 0.513 4134 K N -0.744 119.648 120.400 -0.012 0.000 2.211 4134 K HA -0.204 4.081 4.320 -0.059 0.000 0.204 4134 K C 1.669 178.212 176.600 -0.095 0.000 1.047 4134 K CA 1.734 57.978 56.287 -0.072 0.000 0.935 4134 K CB -0.372 32.057 32.500 -0.119 0.000 0.728 4134 K HN 0.600 nan 8.250 nan 0.000 0.452 4135 H N 0.261 119.233 119.070 -0.164 0.000 2.333 4135 H HA 0.016 4.536 4.556 -0.059 0.000 0.302 4135 H C 2.130 177.329 175.328 -0.215 0.000 1.075 4135 H CA 0.977 56.886 56.048 -0.232 0.000 1.348 4135 H CB 0.055 29.566 29.762 -0.418 0.000 1.393 4135 H HN 0.047 nan 8.280 nan 0.000 0.509 4136 I N 0.756 121.197 120.570 -0.214 0.000 2.335 4136 I HA -0.256 3.879 4.170 -0.059 0.000 0.251 4136 I C 1.453 177.598 176.117 0.047 0.000 1.129 4136 I CA 1.235 62.409 61.300 -0.210 0.000 1.402 4136 I CB -0.114 37.654 38.000 -0.386 0.000 1.069 4136 I HN 0.252 nan 8.210 nan 0.000 0.424 4137 L N 0.345 121.600 121.223 0.053 0.000 2.591 4137 L HA 0.203 4.508 4.340 -0.059 0.000 0.228 4137 L C 1.497 178.422 176.870 0.092 0.000 1.133 4137 L CA 0.401 55.299 54.840 0.096 0.000 0.880 4137 L CB -0.286 41.827 42.059 0.089 0.000 1.033 4137 L HN 0.442 nan 8.230 nan 0.000 0.450 4138 G N 0.967 109.831 108.800 0.105 0.000 2.198 4138 G HA2 -0.329 3.595 3.960 -0.059 0.000 0.260 4138 G HA3 -0.329 3.595 3.960 -0.059 0.000 0.260 4138 G C 0.219 175.168 174.900 0.081 0.000 1.025 4138 G CA 0.251 45.411 45.100 0.099 0.000 0.769 4138 G HN 0.360 nan 8.290 nan 0.000 0.507 4139 K N 0.431 120.875 120.400 0.074 0.000 2.159 4139 K HA 0.552 4.836 4.320 -0.059 0.000 0.266 4139 K C 0.498 177.144 176.600 0.077 0.000 0.975 4139 K CA -0.467 55.860 56.287 0.067 0.000 0.865 4139 K CB 0.725 33.255 32.500 0.050 0.000 1.087 4139 K HN 0.106 nan 8.250 nan 0.000 0.446 4140 S N 1.644 117.405 115.700 0.101 0.000 2.564 4140 S HA 0.072 4.506 4.470 -0.059 0.000 0.278 4140 S C -0.242 174.409 174.600 0.085 0.000 1.333 4140 S CA -0.915 57.359 58.200 0.122 0.000 1.048 4140 S CB 0.736 64.083 63.200 0.245 0.000 0.900 4140 S HN 0.449 nan 8.310 nan 0.000 0.505 4141 V N 2.412 122.359 119.914 0.054 0.000 2.614 4141 V HA 0.486 4.570 4.120 -0.059 0.000 0.291 4141 V C 0.283 176.417 176.094 0.066 0.000 1.049 4141 V CA -0.620 61.699 62.300 0.032 0.000 1.038 4141 V CB 0.288 32.125 31.823 0.024 0.000 0.980 4141 V HN 0.730 nan 8.190 nan 0.000 0.481 4142 R N 2.330 122.861 120.500 0.052 0.000 2.500 4142 R HA 0.356 4.661 4.340 -0.059 0.000 0.277 4142 R C 1.055 177.391 176.300 0.060 0.000 1.026 4142 R CA -0.082 56.054 56.100 0.061 0.000 1.058 4142 R CB 0.892 31.179 30.300 -0.022 0.000 1.078 4142 R HN 0.972 nan 8.270 nan 0.000 0.509 4143 Y N 0.172 120.541 120.300 0.115 0.000 2.256 4143 Y HA -0.190 4.325 4.550 -0.059 0.000 0.288 4143 Y C 1.640 177.677 175.900 0.227 0.000 1.155 4143 Y CA 1.532 59.725 58.100 0.155 0.000 1.203 4143 Y CB -0.880 37.657 38.460 0.128 0.000 0.980 4143 Y HN 0.487 nan 8.280 nan 0.000 0.530 4144 T N 1.038 115.321 114.554 -0.451 0.000 2.653 4144 T HA -0.248 4.066 4.350 -0.059 0.000 0.268 4144 T C 1.194 175.795 174.700 -0.166 0.000 1.035 4144 T CA 1.957 63.889 62.100 -0.279 0.000 1.154 4144 T CB -0.550 68.120 68.868 -0.330 0.000 0.862 4144 T HN 0.554 nan 8.240 nan 0.000 0.441 4145 D N 0.756 121.098 120.400 -0.098 0.000 2.354 4145 D HA -0.035 4.569 4.640 -0.059 0.000 0.216 4145 D C 1.779 178.049 176.300 -0.050 0.000 0.970 4145 D CA 0.621 54.576 54.000 -0.074 0.000 0.905 4145 D CB -0.171 40.608 40.800 -0.034 0.000 0.903 4145 D HN 0.384 nan 8.370 nan 0.000 0.508 4146 M N 0.106 119.718 119.600 0.019 0.000 2.419 4146 M HA -0.048 4.396 4.480 -0.059 0.000 0.264 4146 M C 2.013 178.304 176.300 -0.015 0.000 1.082 4146 M CA 0.514 55.876 55.300 0.103 0.000 1.119 4146 M CB -0.285 32.511 32.600 0.327 0.000 1.398 4146 M HN 0.043 nan 8.290 nan 0.000 0.453 4147 E N 0.988 120.951 120.200 -0.396 0.000 2.097 4147 E HA -0.180 4.135 4.350 -0.059 0.000 0.196 4147 E C 1.500 177.997 176.600 -0.173 0.000 1.000 4147 E CA 1.904 57.973 56.400 -0.552 0.000 0.804 4147 E CB 0.238 29.362 29.700 -0.960 0.000 0.740 4147 E HN 0.484 nan 8.360 nan 0.000 0.454 4148 S N -0.654 114.938 115.700 -0.181 0.000 2.556 4148 S HA 0.113 4.548 4.470 -0.059 0.000 0.216 4148 S C 1.123 175.671 174.600 -0.088 0.000 0.970 4148 S CA -0.206 57.900 58.200 -0.157 0.000 0.912 4148 S CB 0.399 63.491 63.200 -0.180 0.000 0.790 4148 S HN 0.170 nan 8.310 nan 0.000 0.504 4149 E N 1.250 121.430 120.200 -0.034 0.000 2.290 4149 E HA 0.196 4.510 4.350 -0.059 0.000 0.199 4149 E C -0.321 176.302 176.600 0.038 0.000 0.912 4149 E CA 0.429 56.829 56.400 0.000 0.000 0.924 4149 E CB 0.236 29.947 29.700 0.019 0.000 0.901 4149 E HN 0.410 nan 8.360 nan 0.000 0.487 4150 D N -0.478 119.978 120.400 0.094 0.000 2.337 4150 D HA 0.020 4.624 4.640 -0.059 0.000 0.238 4150 D C -0.087 176.355 176.300 0.236 0.000 1.331 4150 D CA -0.399 53.693 54.000 0.153 0.000 0.967 4150 D CB 0.055 40.951 40.800 0.160 0.000 1.382 4150 D HN -0.176 nan 8.370 nan 0.000 0.549 4151 Y N 3.640 123.956 120.300 0.027 0.000 2.114 4151 Y HA -0.226 4.288 4.550 -0.059 0.000 0.284 4151 Y C 1.981 177.963 175.900 0.137 0.000 1.143 4151 Y CA 1.944 60.060 58.100 0.027 0.000 1.135 4151 Y CB 0.000 38.379 38.460 -0.136 0.000 0.980 4151 Y HN 0.531 nan 8.280 nan 0.000 0.499 4152 H N -1.496 117.685 119.070 0.186 0.000 2.319 4152 H HA -0.217 4.304 4.556 -0.059 0.000 0.299 4152 H C 2.214 177.589 175.328 0.078 0.000 1.092 4152 H CA 1.882 57.978 56.048 0.080 0.000 1.302 4152 H CB -1.140 28.698 29.762 0.125 0.000 1.373 4152 H HN 0.444 nan 8.280 nan 0.000 0.497 4153 F N 0.883 120.928 119.950 0.159 0.000 2.134 4153 F HA -0.240 4.252 4.527 -0.059 0.000 0.299 4153 F C 2.700 178.559 175.800 0.098 0.000 1.097 4153 F CA 1.217 59.283 58.000 0.109 0.000 1.264 4153 F CB -0.612 38.451 39.000 0.106 0.000 1.001 4153 F HN 0.078 nan 8.300 nan 0.000 0.479 4154 Y N 0.929 121.276 120.300 0.079 0.000 2.128 4154 Y HA -0.276 4.239 4.550 -0.059 0.000 0.284 4154 Y C 2.454 178.290 175.900 -0.106 0.000 1.154 4154 Y CA 2.028 60.130 58.100 0.003 0.000 1.149 4154 Y CB -0.754 37.733 38.460 0.044 0.000 0.976 4154 Y HN 0.052 nan 8.280 nan 0.000 0.505 4155 Q N 0.223 119.847 119.800 -0.293 0.000 2.181 4155 Q HA -0.150 4.154 4.340 -0.059 0.000 0.205 4155 Q C 2.493 178.337 176.000 -0.261 0.000 0.980 4155 Q CA 1.451 57.037 55.803 -0.363 0.000 0.862 4155 Q CB -1.033 27.534 28.738 -0.285 0.000 0.905 4155 Q HN 0.701 nan 8.270 nan 0.000 0.429 4156 G N 0.309 108.964 108.800 -0.241 0.000 2.402 4156 G HA2 -0.190 3.734 3.960 -0.059 0.000 0.216 4156 G HA3 -0.190 3.734 3.960 -0.059 0.000 0.216 4156 G C 1.400 176.155 174.900 -0.241 0.000 1.162 4156 G CA 0.338 45.306 45.100 -0.220 0.000 0.777 4156 G HN 0.220 nan 8.290 nan 0.000 0.539 4157 L N 0.589 121.577 121.223 -0.392 0.000 2.056 4157 L HA 0.023 4.328 4.340 -0.059 0.000 0.207 4157 L C 3.139 179.789 176.870 -0.368 0.000 1.078 4157 L CA 0.770 55.389 54.840 -0.368 0.000 0.749 4157 L CB -0.920 40.929 42.059 -0.349 0.000 0.901 4157 L HN 0.097 nan 8.230 nan 0.000 0.433 4158 V N -1.360 118.305 119.914 -0.415 0.000 2.255 4158 V HA -0.364 3.721 4.120 -0.059 0.000 0.247 4158 V C 2.290 178.276 176.094 -0.180 0.000 1.051 4158 V CA 1.915 64.017 62.300 -0.329 0.000 1.018 4158 V CB -0.819 30.780 31.823 -0.373 0.000 0.641 4158 V HN 0.431 nan 8.190 nan 0.000 0.445 4159 Y N 0.494 120.660 120.300 -0.223 0.000 2.114 4159 Y HA -0.306 4.208 4.550 -0.059 0.000 0.282 4159 Y C 2.296 178.116 175.900 -0.133 0.000 1.165 4159 Y CA 2.161 60.176 58.100 -0.142 0.000 1.148 4159 Y CB -0.370 38.029 38.460 -0.101 0.000 0.972 4159 Y HN 0.227 nan 8.280 nan 0.000 0.504 4160 L N -0.572 120.587 121.223 -0.107 0.000 2.042 4160 L HA -0.209 4.096 4.340 -0.059 0.000 0.210 4160 L C 1.956 178.691 176.870 -0.226 0.000 1.076 4160 L CA 1.626 56.362 54.840 -0.174 0.000 0.749 4160 L CB -0.854 41.150 42.059 -0.092 0.000 0.893 4160 L HN 0.252 nan 8.230 nan 0.000 0.432 4161 L N -0.338 120.745 121.223 -0.233 0.000 2.141 4161 L HA -0.121 4.183 4.340 -0.059 0.000 0.209 4161 L C 2.314 179.074 176.870 -0.183 0.000 1.094 4161 L CA 1.567 56.277 54.840 -0.216 0.000 0.763 4161 L CB -1.019 40.868 42.059 -0.287 0.000 0.908 4161 L HN 0.443 nan 8.230 nan 0.000 0.437 4162 E N -1.247 118.823 120.200 -0.217 0.000 2.474 4162 E HA 0.110 4.425 4.350 -0.059 0.000 0.195 4162 E C 0.021 176.473 176.600 -0.246 0.000 1.039 4162 E CA -0.107 56.181 56.400 -0.187 0.000 0.881 4162 E CB 0.339 29.949 29.700 -0.150 0.000 0.970 4162 E HN 0.485 nan 8.360 nan 0.000 0.486 4163 N N 0.831 119.334 118.700 -0.328 0.000 2.321 4163 N HA 0.093 4.798 4.740 -0.059 0.000 0.290 4163 N C -1.207 174.153 175.510 -0.251 0.000 1.212 4163 N CA -0.564 52.274 53.050 -0.353 0.000 0.767 4163 N CB 1.987 40.087 38.487 -0.646 0.000 1.494 4163 N HN -0.027 nan 8.380 nan 0.000 0.479 4164 D N 0.803 121.087 120.400 -0.194 0.000 2.382 4164 D HA 0.050 4.655 4.640 -0.059 0.000 0.245 4164 D C 1.084 177.283 176.300 -0.170 0.000 1.120 4164 D CA -0.117 53.794 54.000 -0.148 0.000 0.890 4164 D CB 1.808 42.544 40.800 -0.107 0.000 1.201 4164 D HN 0.095 nan 8.370 nan 0.000 0.433 4165 V N 2.956 122.779 119.914 -0.151 0.000 2.626 4165 V HA -0.218 3.866 4.120 -0.059 0.000 0.252 4165 V C 2.149 178.134 176.094 -0.182 0.000 1.067 4165 V CA 2.196 64.390 62.300 -0.176 0.000 1.081 4165 V CB -0.208 31.531 31.823 -0.140 0.000 0.686 4165 V HN 0.613 nan 8.190 nan 0.000 0.468 4166 S N -2.453 113.167 115.700 -0.132 0.000 2.503 4166 S HA -0.073 4.361 4.470 -0.059 0.000 0.217 4166 S C 1.798 176.340 174.600 -0.098 0.000 0.999 4166 S CA 0.842 58.976 58.200 -0.109 0.000 0.914 4166 S CB 0.063 63.219 63.200 -0.072 0.000 0.782 4166 S HN 0.481 nan 8.310 nan 0.000 0.520 4167 T N 3.170 117.661 114.554 -0.105 0.000 2.962 4167 T HA 0.172 4.487 4.350 -0.059 0.000 0.270 4167 T C 1.538 176.204 174.700 -0.058 0.000 1.088 4167 T CA 0.706 62.760 62.100 -0.076 0.000 1.127 4167 T CB -0.537 68.276 68.868 -0.092 0.000 0.883 4167 T HN 0.351 nan 8.240 nan 0.000 0.493 4168 L N 0.224 121.360 121.223 -0.145 0.000 2.042 4168 L HA -0.056 4.248 4.340 -0.059 0.000 0.210 4168 L C 2.489 179.310 176.870 -0.083 0.000 1.076 4168 L CA 1.431 56.150 54.840 -0.201 0.000 0.749 4168 L CB -0.847 40.776 42.059 -0.726 0.000 0.893 4168 L HN 0.523 nan 8.230 nan 0.000 0.432 4169 G N -1.285 107.465 108.800 -0.084 0.000 2.268 4169 G HA2 -0.319 3.605 3.960 -0.059 0.000 0.240 4169 G HA3 -0.319 3.605 3.960 -0.059 0.000 0.240 4169 G C 0.179 175.139 174.900 0.100 0.000 1.010 4169 G CA 0.315 45.442 45.100 0.045 0.000 0.618 4169 G HN 0.456 nan 8.290 nan 0.000 0.516 4170 Y N 1.018 121.319 120.300 0.001 0.000 2.630 4170 Y HA 0.770 5.284 4.550 -0.059 0.000 0.337 4170 Y C -0.672 175.215 175.900 -0.020 0.000 1.051 4170 Y CA -1.798 56.296 58.100 -0.010 0.000 1.121 4170 Y CB 1.270 39.722 38.460 -0.012 0.000 1.299 4170 Y HN 0.178 nan 8.280 nan 0.000 0.498 4171 D N 1.064 121.481 120.400 0.029 0.000 2.787 4171 D HA 0.443 5.048 4.640 -0.059 0.000 0.246 4171 D C -1.025 175.284 176.300 0.016 0.000 1.150 4171 D CA -0.422 53.534 54.000 -0.073 0.000 0.864 4171 D CB 1.989 42.754 40.800 -0.058 0.000 1.481 4171 D HN 0.723 nan 8.370 nan 0.000 0.509 4172 L N 0.443 121.618 121.223 -0.081 0.000 2.431 4172 L HA 0.609 4.913 4.340 -0.059 0.000 0.260 4172 L C 0.608 177.396 176.870 -0.136 0.000 1.098 4172 L CA -0.437 54.338 54.840 -0.107 0.000 0.800 4172 L CB 1.523 43.402 42.059 -0.301 0.000 1.210 4172 L HN 0.397 nan 8.230 nan 0.000 0.465 4173 T N -0.589 113.903 114.554 -0.103 0.000 2.906 4173 T HA 0.375 4.690 4.350 -0.059 0.000 0.295 4173 T C -0.369 174.388 174.700 0.095 0.000 1.075 4173 T CA -0.373 61.752 62.100 0.043 0.000 1.005 4173 T CB 1.043 69.968 68.868 0.095 0.000 1.136 4173 T HN 0.164 nan 8.240 nan 0.000 0.498 4174 F N 3.361 123.375 119.950 0.107 0.000 2.668 4174 F HA 0.301 4.792 4.527 -0.059 0.000 0.365 4174 F C 1.112 177.021 175.800 0.181 0.000 1.165 4174 F CA -0.065 58.065 58.000 0.216 0.000 1.344 4174 F CB -0.422 38.674 39.000 0.160 0.000 1.658 4174 F HN 0.451 nan 8.300 nan 0.000 0.620 4175 S N -1.196 114.657 115.700 0.255 0.000 2.552 4175 S HA 0.801 5.236 4.470 -0.059 0.000 0.272 4175 S C -0.612 174.083 174.600 0.158 0.000 1.150 4175 S CA -0.898 57.407 58.200 0.176 0.000 0.849 4175 S CB 2.060 65.345 63.200 0.140 0.000 1.113 4175 S HN 0.079 nan 8.310 nan 0.000 0.458 4176 T N -0.622 113.992 114.554 0.100 0.000 2.864 4176 T HA 0.635 4.950 4.350 -0.059 0.000 0.299 4176 T C -1.198 173.519 174.700 0.028 0.000 1.166 4176 T CA -1.089 61.054 62.100 0.072 0.000 1.007 4176 T CB 1.301 70.185 68.868 0.028 0.000 1.219 4176 T HN 0.730 nan 8.240 nan 0.000 0.506 4177 E N 0.370 120.576 120.200 0.010 0.000 2.354 4177 E HA 0.553 4.867 4.350 -0.059 0.000 0.269 4177 E C -0.933 175.648 176.600 -0.032 0.000 1.036 4177 E CA -0.785 55.612 56.400 -0.005 0.000 0.876 4177 E CB 1.301 31.001 29.700 -0.001 0.000 1.009 4177 E HN 0.319 nan 8.360 nan 0.000 0.416 4178 V N 2.680 122.581 119.914 -0.021 0.000 2.686 4178 V HA 0.129 4.213 4.120 -0.059 0.000 0.306 4178 V C -0.557 175.532 176.094 -0.009 0.000 1.065 4178 V CA -0.754 61.531 62.300 -0.026 0.000 0.894 4178 V CB 1.818 33.625 31.823 -0.027 0.000 1.004 4178 V HN 0.663 nan 8.190 nan 0.000 0.424 4179 Q N 3.313 123.113 119.800 0.001 0.000 2.636 4179 Q HA 0.349 4.654 4.340 -0.059 0.000 0.233 4179 Q C -0.269 175.758 176.000 0.046 0.000 1.143 4179 Q CA -0.192 55.624 55.803 0.021 0.000 0.969 4179 Q CB 0.849 29.604 28.738 0.028 0.000 1.185 4179 Q HN 0.842 nan 8.270 nan 0.000 0.546 4180 E N 2.194 122.419 120.200 0.042 0.000 2.249 4180 E HA 0.116 4.431 4.350 -0.059 0.000 0.280 4180 E C -0.645 176.033 176.600 0.130 0.000 1.016 4180 E CA -0.467 55.992 56.400 0.099 0.000 0.830 4180 E CB 0.506 30.218 29.700 0.020 0.000 1.081 4180 E HN 0.554 nan 8.360 nan 0.000 0.395 4181 F N 3.152 122.947 119.950 -0.259 0.000 3.097 4181 F HA -0.281 4.211 4.527 -0.059 0.000 0.278 4181 F C 1.249 176.577 175.800 -0.786 0.000 0.917 4181 F CA 1.695 59.243 58.000 -0.753 0.000 0.962 4181 F CB -1.753 37.011 39.000 -0.394 0.000 0.964 4181 F HN 0.849 nan 8.300 nan 0.000 0.668 4182 G N -2.058 106.611 108.800 -0.218 0.000 2.284 4182 G HA2 -0.270 3.654 3.960 -0.059 0.000 0.247 4182 G HA3 -0.270 3.654 3.960 -0.059 0.000 0.247 4182 G C 0.118 175.029 174.900 0.018 0.000 1.012 4182 G CA -0.021 45.084 45.100 0.008 0.000 0.618 4182 G HN 0.688 nan 8.290 nan 0.000 0.521 4183 V N 1.349 121.264 119.914 0.002 0.000 2.432 4183 V HA 0.494 4.579 4.120 -0.059 0.000 0.275 4183 V C 0.918 177.016 176.094 0.008 0.000 1.043 4183 V CA -0.580 61.724 62.300 0.008 0.000 0.925 4183 V CB 1.367 33.190 31.823 -0.000 0.000 0.985 4183 V HN 0.429 nan 8.190 nan 0.000 0.466 4184 C N 5.334 124.640 119.300 0.010 0.000 2.435 4184 C HA 0.572 4.996 4.460 -0.059 0.000 0.375 4184 C C 0.362 175.355 174.990 0.004 0.000 1.281 4184 C CA -0.288 58.735 59.018 0.008 0.000 1.963 4184 C CB -0.478 27.268 27.740 0.010 0.000 2.490 4184 C HN 0.956 nan 8.230 nan 0.000 0.557 4185 E N 1.563 121.764 120.200 0.001 0.000 2.408 4185 E HA 0.475 4.790 4.350 -0.059 0.000 0.275 4185 E C -1.533 175.071 176.600 0.007 0.000 0.935 4185 E CA -0.662 55.740 56.400 0.002 0.000 0.775 4185 E CB 1.966 31.663 29.700 -0.005 0.000 1.277 4185 E HN 0.373 nan 8.360 nan 0.000 0.455 4186 V N 2.525 122.448 119.914 0.014 0.000 2.333 4186 V HA 0.356 4.441 4.120 -0.059 0.000 0.274 4186 V C -0.062 176.049 176.094 0.028 0.000 1.028 4186 V CA -0.771 61.544 62.300 0.025 0.000 0.851 4186 V CB 0.492 32.336 31.823 0.035 0.000 1.000 4186 V HN 0.462 nan 8.190 nan 0.000 0.456 4187 R N 2.479 122.996 120.500 0.027 0.000 2.349 4187 R HA 0.392 4.697 4.340 -0.059 0.000 0.299 4187 R C -0.718 175.616 176.300 0.057 0.000 1.027 4187 R CA -0.751 55.367 56.100 0.030 0.000 0.958 4187 R CB 1.309 31.617 30.300 0.014 0.000 1.047 4187 R HN 0.599 nan 8.270 nan 0.000 0.468 4188 D N 2.133 122.572 120.400 0.065 0.000 2.362 4188 D HA 0.046 4.650 4.640 -0.059 0.000 0.242 4188 D C 1.325 177.693 176.300 0.114 0.000 1.132 4188 D CA -0.023 54.037 54.000 0.101 0.000 0.907 4188 D CB 1.205 42.058 40.800 0.088 0.000 1.195 4188 D HN 0.362 nan 8.370 nan 0.000 0.429 4189 L N 0.563 121.896 121.223 0.183 0.000 2.529 4189 L HA 0.094 4.399 4.340 -0.059 0.000 0.223 4189 L C 0.891 177.882 176.870 0.202 0.000 1.113 4189 L CA 0.471 55.429 54.840 0.196 0.000 0.861 4189 L CB -0.176 42.043 42.059 0.267 0.000 1.012 4189 L HN 0.410 nan 8.230 nan 0.000 0.461 4190 K N -2.058 118.448 120.400 0.177 0.000 2.615 4190 K HA 0.434 4.719 4.320 -0.059 0.000 0.291 4190 K C -3.024 173.612 176.600 0.059 0.000 1.017 4190 K CA -1.843 54.504 56.287 0.100 0.000 0.882 4190 K CB 0.579 33.123 32.500 0.074 0.000 1.522 4190 K HN -0.419 nan 8.250 nan 0.000 0.412 4191 P HA -0.016 nan 4.420 nan 0.000 0.261 4191 P C -0.385 176.920 177.300 0.008 0.000 1.173 4191 P CA 0.859 63.968 63.100 0.015 0.000 0.760 4191 P CB 0.106 31.807 31.700 0.001 0.000 0.783 4192 N N 2.018 120.730 118.700 0.020 0.000 2.800 4192 N HA -0.187 4.517 4.740 -0.059 0.000 0.250 4192 N C 1.346 176.881 175.510 0.042 0.000 1.078 4192 N CA 1.482 54.545 53.050 0.021 0.000 0.804 4192 N CB -1.570 36.917 38.487 0.001 0.000 1.135 4192 N HN 0.544 nan 8.380 nan 0.000 0.565 4193 G N 0.025 108.870 108.800 0.075 0.000 2.547 4193 G HA2 -0.225 3.699 3.960 -0.059 0.000 0.221 4193 G HA3 -0.225 3.699 3.960 -0.059 0.000 0.221 4193 G C 1.535 176.542 174.900 0.178 0.000 1.140 4193 G CA 1.678 46.873 45.100 0.160 0.000 0.760 4193 G HN 0.753 nan 8.290 nan 0.000 0.583 4194 A N 0.382 123.277 122.820 0.124 0.000 2.125 4194 A HA -0.015 4.269 4.320 -0.059 0.000 0.219 4194 A C 1.931 179.568 177.584 0.087 0.000 1.156 4194 A CA 1.434 53.535 52.037 0.107 0.000 0.671 4194 A CB -0.171 18.875 19.000 0.076 0.000 0.794 4194 A HN 0.391 nan 8.150 nan 0.000 0.459 4195 N N -0.610 118.133 118.700 0.071 0.000 2.214 4195 N HA 0.246 4.951 4.740 -0.059 0.000 0.214 4195 N C -0.676 174.861 175.510 0.045 0.000 1.132 4195 N CA 0.198 53.277 53.050 0.049 0.000 0.856 4195 N CB 0.619 39.123 38.487 0.029 0.000 1.020 4195 N HN 0.409 nan 8.380 nan 0.000 0.509 4196 I N 1.752 122.368 120.570 0.076 0.000 2.382 4196 I HA 0.255 4.390 4.170 -0.059 0.000 0.285 4196 I C -0.012 176.207 176.117 0.169 0.000 1.007 4196 I CA -0.533 60.802 61.300 0.058 0.000 1.142 4196 I CB 1.536 39.494 38.000 -0.069 0.000 1.289 4196 I HN -0.272 nan 8.210 nan 0.000 0.453 4197 L N 6.179 127.463 121.223 0.102 0.000 2.426 4197 L HA 0.266 4.571 4.340 -0.059 0.000 0.271 4197 L C 0.116 177.070 176.870 0.141 0.000 1.169 4197 L CA -0.607 54.286 54.840 0.088 0.000 0.836 4197 L CB 0.680 42.755 42.059 0.027 0.000 1.112 4197 L HN 0.269 nan 8.230 nan 0.000 0.465 4198 V N 2.372 122.308 119.914 0.036 0.000 2.614 4198 V HA 0.219 4.304 4.120 -0.059 0.000 0.291 4198 V C 0.490 176.568 176.094 -0.026 0.000 1.049 4198 V CA 0.039 62.330 62.300 -0.015 0.000 1.038 4198 V CB 1.118 32.688 31.823 -0.422 0.000 0.980 4198 V HN 0.927 nan 8.190 nan 0.000 0.481 4199 T N 2.525 117.096 114.554 0.028 0.000 2.858 4199 T HA 0.303 4.618 4.350 -0.059 0.000 0.285 4199 T C 0.809 175.502 174.700 -0.012 0.000 1.052 4199 T CA -0.514 61.582 62.100 -0.006 0.000 1.009 4199 T CB 1.650 70.524 68.868 0.011 0.000 1.241 4199 T HN 0.591 nan 8.240 nan 0.000 0.542 4200 E N 1.175 121.359 120.200 -0.027 0.000 2.160 4200 E HA -0.169 4.145 4.350 -0.059 0.000 0.195 4200 E C 1.851 178.449 176.600 -0.003 0.000 0.991 4200 E CA 1.414 57.796 56.400 -0.030 0.000 0.810 4200 E CB 0.076 29.754 29.700 -0.038 0.000 0.742 4200 E HN 0.631 nan 8.360 nan 0.000 0.466 4201 E N -0.866 119.343 120.200 0.015 0.000 2.472 4201 E HA 0.024 4.338 4.350 -0.059 0.000 0.196 4201 E C 1.057 177.702 176.600 0.074 0.000 1.033 4201 E CA 0.190 56.610 56.400 0.033 0.000 0.886 4201 E CB -0.285 29.427 29.700 0.021 0.000 0.944 4201 E HN 0.107 nan 8.360 nan 0.000 0.492 4202 N N 2.295 121.059 118.700 0.106 0.000 2.207 4202 N HA -0.102 4.602 4.740 -0.059 0.000 0.182 4202 N C 1.592 177.250 175.510 0.247 0.000 1.020 4202 N CA 1.984 55.171 53.050 0.229 0.000 0.858 4202 N CB -0.119 38.559 38.487 0.318 0.000 0.991 4202 N HN 0.468 nan 8.380 nan 0.000 0.427 4203 K N 0.449 120.927 120.400 0.130 0.000 2.211 4203 K HA -0.096 4.189 4.320 -0.059 0.000 0.204 4203 K C 1.672 178.350 176.600 0.131 0.000 1.047 4203 K CA 1.274 57.625 56.287 0.106 0.000 0.935 4203 K CB -0.013 32.489 32.500 0.004 0.000 0.728 4203 K HN -0.069 nan 8.250 nan 0.000 0.452 4204 K N 1.244 121.709 120.400 0.108 0.000 2.031 4204 K HA -0.095 4.190 4.320 -0.059 0.000 0.205 4204 K C 2.187 178.878 176.600 0.151 0.000 1.049 4204 K CA 1.580 57.926 56.287 0.097 0.000 0.939 4204 K CB -0.091 32.454 32.500 0.075 0.000 0.717 4204 K HN 0.360 nan 8.250 nan 0.000 0.438 4205 E N -0.358 119.962 120.200 0.200 0.000 2.077 4205 E HA -0.255 4.059 4.350 -0.059 0.000 0.193 4205 E C 1.932 178.707 176.600 0.291 0.000 0.989 4205 E CA 1.187 57.748 56.400 0.269 0.000 0.800 4205 E CB -0.172 29.712 29.700 0.308 0.000 0.746 4205 E HN 0.376 nan 8.360 nan 0.000 0.452 4206 Y N 1.056 121.410 120.300 0.089 0.000 2.128 4206 Y HA -0.243 4.271 4.550 -0.059 0.000 0.284 4206 Y C 2.134 177.955 175.900 -0.133 0.000 1.154 4206 Y CA 1.757 59.665 58.100 -0.320 0.000 1.149 4206 Y CB -0.543 37.559 38.460 -0.598 0.000 0.976 4206 Y HN -0.106 nan 8.280 nan 0.000 0.505 4207 V N 0.234 120.033 119.914 -0.191 0.000 2.343 4207 V HA -0.307 3.777 4.120 -0.059 0.000 0.247 4207 V C 2.298 178.342 176.094 -0.083 0.000 1.051 4207 V CA 2.365 64.533 62.300 -0.220 0.000 1.036 4207 V CB -0.918 30.849 31.823 -0.094 0.000 0.654 4207 V HN 0.603 nan 8.190 nan 0.000 0.451 4208 H N -0.019 119.030 119.070 -0.035 0.000 2.293 4208 H HA -0.136 4.384 4.556 -0.059 0.000 0.300 4208 H C 2.080 177.405 175.328 -0.006 0.000 1.082 4208 H CA 2.148 58.211 56.048 0.026 0.000 1.308 4208 H CB -0.274 29.526 29.762 0.064 0.000 1.375 4208 H HN 0.306 nan 8.280 nan 0.000 0.495 4209 L N -0.635 120.559 121.223 -0.050 0.000 2.042 4209 L HA -0.162 4.142 4.340 -0.059 0.000 0.210 4209 L C 2.677 179.443 176.870 -0.173 0.000 1.076 4209 L CA 1.254 56.045 54.840 -0.083 0.000 0.749 4209 L CB -0.478 41.639 42.059 0.097 0.000 0.893 4209 L HN 0.266 nan 8.230 nan 0.000 0.432 4210 V N -0.955 118.783 119.914 -0.294 0.000 2.515 4210 V HA -0.274 3.810 4.120 -0.059 0.000 0.250 4210 V C 2.414 178.447 176.094 -0.101 0.000 1.058 4210 V CA 1.707 63.857 62.300 -0.251 0.000 1.064 4210 V CB 0.072 31.599 31.823 -0.493 0.000 0.675 4210 V HN 0.584 nan 8.190 nan 0.000 0.461 4211 C N -0.667 118.584 119.300 -0.081 0.000 2.453 4211 C HA -0.098 4.327 4.460 -0.059 0.000 0.277 4211 C C 2.624 177.587 174.990 -0.044 0.000 1.262 4211 C CA 0.870 59.889 59.018 0.001 0.000 1.718 4211 C CB -0.930 26.838 27.740 0.046 0.000 2.031 4211 C HN 0.561 nan 8.230 nan 0.000 0.480 4212 Q N 0.348 120.075 119.800 -0.121 0.000 2.030 4212 Q HA -0.205 4.100 4.340 -0.059 0.000 0.204 4212 Q C 2.156 178.120 176.000 -0.061 0.000 0.986 4212 Q CA 1.826 57.573 55.803 -0.093 0.000 0.843 4212 Q CB -0.624 28.021 28.738 -0.156 0.000 0.904 4212 Q HN 0.644 nan 8.270 nan 0.000 0.420 4213 M N -0.276 119.280 119.600 -0.074 0.000 2.086 4213 M HA -0.143 4.301 4.480 -0.059 0.000 0.261 4213 M C 1.822 178.077 176.300 -0.074 0.000 1.067 4213 M CA 1.710 56.972 55.300 -0.062 0.000 1.116 4213 M CB -0.167 32.400 32.600 -0.054 0.000 1.348 4213 M HN -0.048 nan 8.290 nan 0.000 0.407 4214 R N -0.705 119.735 120.500 -0.100 0.000 2.096 4214 R HA -0.042 4.263 4.340 -0.059 0.000 0.235 4214 R C 2.052 178.302 176.300 -0.083 0.000 1.127 4214 R CA 1.826 57.837 56.100 -0.149 0.000 0.968 4214 R CB -0.578 29.568 30.300 -0.256 0.000 0.861 4214 R HN 0.505 nan 8.270 nan 0.000 0.440 4215 M N -1.147 118.436 119.600 -0.029 0.000 2.334 4215 M HA -0.021 4.424 4.480 -0.059 0.000 0.266 4215 M C 1.232 177.540 176.300 0.013 0.000 1.082 4215 M CA 1.573 56.892 55.300 0.030 0.000 1.141 4215 M CB 0.394 33.053 32.600 0.098 0.000 1.380 4215 M HN 0.238 nan 8.290 nan 0.000 0.440 4216 T N -4.849 109.682 114.554 -0.039 0.000 3.003 4216 T HA 0.332 4.646 4.350 -0.059 0.000 0.261 4216 T C 1.709 176.361 174.700 -0.080 0.000 1.003 4216 T CA 0.218 62.254 62.100 -0.106 0.000 0.917 4216 T CB -0.391 68.377 68.868 -0.167 0.000 1.084 4216 T HN 0.296 nan 8.240 nan 0.000 0.522 4217 G N 1.719 110.484 108.800 -0.057 0.000 2.418 4217 G HA2 0.076 4.001 3.960 -0.059 0.000 0.217 4217 G HA3 0.076 4.001 3.960 -0.059 0.000 0.217 4217 G C 1.681 176.563 174.900 -0.030 0.000 1.158 4217 G CA 0.688 45.760 45.100 -0.047 0.000 0.771 4217 G HN 0.697 nan 8.290 nan 0.000 0.545 4218 A N 0.511 123.323 122.820 -0.012 0.000 2.123 4218 A HA 0.308 4.593 4.320 -0.059 0.000 0.214 4218 A C 2.039 179.661 177.584 0.064 0.000 1.152 4218 A CA 1.031 53.089 52.037 0.035 0.000 0.728 4218 A CB -0.252 18.773 19.000 0.042 0.000 0.814 4218 A HN 0.783 nan 8.150 nan 0.000 0.464 4219 I N -4.821 115.750 120.570 0.000 0.000 3.936 4219 I HA 0.267 4.402 4.170 -0.059 0.000 0.330 4219 I C 1.296 177.362 176.117 -0.085 0.000 1.509 4219 I CA -0.435 60.845 61.300 -0.034 0.000 1.126 4219 I CB 0.138 38.087 38.000 -0.084 0.000 1.115 4219 I HN 0.006 nan 8.210 nan 0.000 0.424 4220 R N 2.301 122.762 120.500 -0.065 0.000 2.168 4220 R HA -0.207 4.098 4.340 -0.059 0.000 0.242 4220 R C 1.773 178.032 176.300 -0.069 0.000 1.123 4220 R CA 2.324 58.376 56.100 -0.080 0.000 0.928 4220 R CB -0.611 29.646 30.300 -0.071 0.000 0.873 4220 R HN 0.490 nan 8.270 nan 0.000 0.434 4221 K N 0.481 120.866 120.400 -0.025 0.000 2.103 4221 K HA -0.139 4.145 4.320 -0.059 0.000 0.204 4221 K C 2.279 178.861 176.600 -0.031 0.000 1.052 4221 K CA 1.333 57.620 56.287 -0.000 0.000 0.945 4221 K CB -0.045 32.491 32.500 0.060 0.000 0.722 4221 K HN 0.189 nan 8.250 nan 0.000 0.443 4222 Q N 0.896 120.629 119.800 -0.111 0.000 2.046 4222 Q HA -0.124 4.180 4.340 -0.059 0.000 0.200 4222 Q C 2.038 177.837 176.000 -0.335 0.000 0.975 4222 Q CA 0.955 56.506 55.803 -0.419 0.000 0.836 4222 Q CB -0.224 28.018 28.738 -0.826 0.000 0.896 4222 Q HN 0.109 nan 8.270 nan 0.000 0.428 4223 L N 0.574 121.656 121.223 -0.235 0.000 1.994 4223 L HA -0.132 4.172 4.340 -0.059 0.000 0.208 4223 L C 2.093 178.937 176.870 -0.043 0.000 1.071 4223 L CA 2.184 56.934 54.840 -0.151 0.000 0.745 4223 L CB -1.213 40.702 42.059 -0.241 0.000 0.892 4223 L HN 0.215 nan 8.230 nan 0.000 0.431 4224 A N -0.516 122.275 122.820 -0.048 0.000 1.903 4224 A HA -0.280 4.004 4.320 -0.059 0.000 0.219 4224 A C 2.447 180.052 177.584 0.036 0.000 1.191 4224 A CA 2.588 54.624 52.037 -0.003 0.000 0.638 4224 A CB -1.334 17.665 19.000 -0.000 0.000 0.823 4224 A HN 0.607 nan 8.150 nan 0.000 0.451 4225 A N -1.603 121.253 122.820 0.060 0.000 1.898 4225 A HA 0.001 4.285 4.320 -0.059 0.000 0.216 4225 A C 2.082 179.772 177.584 0.178 0.000 1.181 4225 A CA 1.598 53.710 52.037 0.125 0.000 0.620 4225 A CB -0.706 18.397 19.000 0.171 0.000 0.819 4225 A HN 0.698 nan 8.150 nan 0.000 0.442 4226 F N 0.293 120.287 119.950 0.073 0.000 2.075 4226 F HA -0.171 4.321 4.527 -0.059 0.000 0.297 4226 F C 1.851 177.649 175.800 -0.002 0.000 1.113 4226 F CA 1.673 59.751 58.000 0.129 0.000 1.218 4226 F CB -0.272 38.826 39.000 0.162 0.000 0.984 4226 F HN 0.139 nan 8.300 nan 0.000 0.472 4227 L N 0.896 122.123 121.223 0.006 0.000 2.079 4227 L HA -0.235 4.070 4.340 -0.059 0.000 0.210 4227 L C 2.422 179.093 176.870 -0.331 0.000 1.081 4227 L CA 1.862 56.472 54.840 -0.384 0.000 0.752 4227 L CB -1.474 40.394 42.059 -0.319 0.000 0.896 4227 L HN 0.351 nan 8.230 nan 0.000 0.433 4228 E N -0.647 119.509 120.200 -0.073 0.000 2.038 4228 E HA -0.221 4.094 4.350 -0.059 0.000 0.195 4228 E C 2.174 178.771 176.600 -0.005 0.000 1.000 4228 E CA 1.331 57.742 56.400 0.019 0.000 0.803 4228 E CB -0.332 29.399 29.700 0.052 0.000 0.750 4228 E HN 0.481 nan 8.360 nan 0.000 0.448 4229 G N 0.418 109.187 108.800 -0.052 0.000 2.446 4229 G HA2 -0.308 3.616 3.960 -0.059 0.000 0.217 4229 G HA3 -0.308 3.616 3.960 -0.059 0.000 0.217 4229 G C 1.429 176.260 174.900 -0.115 0.000 1.168 4229 G CA 0.794 45.846 45.100 -0.080 0.000 0.771 4229 G HN 0.378 nan 8.290 nan 0.000 0.551 4230 F N 0.147 119.873 119.950 -0.373 0.000 2.075 4230 F HA -0.088 4.404 4.527 -0.059 0.000 0.297 4230 F C 2.555 178.329 175.800 -0.043 0.000 1.113 4230 F CA 1.397 59.216 58.000 -0.301 0.000 1.218 4230 F CB -0.028 38.681 39.000 -0.484 0.000 0.984 4230 F HN 0.146 nan 8.300 nan 0.000 0.472 4231 Y N 0.747 121.209 120.300 0.271 0.000 2.352 4231 Y HA -0.138 4.377 4.550 -0.059 0.000 0.292 4231 Y C 2.307 178.246 175.900 0.066 0.000 1.136 4231 Y CA 0.921 59.142 58.100 0.202 0.000 1.227 4231 Y CB -1.286 37.269 38.460 0.158 0.000 0.991 4231 Y HN 0.265 nan 8.280 nan 0.000 0.545 4232 E N -0.455 119.836 120.200 0.151 0.000 2.153 4232 E HA -0.165 4.149 4.350 -0.059 0.000 0.194 4232 E C 1.714 178.297 176.600 -0.030 0.000 0.988 4232 E CA 1.158 57.585 56.400 0.046 0.000 0.811 4232 E CB -0.150 29.554 29.700 0.007 0.000 0.746 4232 E HN 0.375 nan 8.360 nan 0.000 0.466 4233 I N 0.282 120.799 120.570 -0.088 0.000 2.499 4233 I HA -0.070 4.064 4.170 -0.059 0.000 0.243 4233 I C 0.665 176.725 176.117 -0.094 0.000 1.085 4233 I CA 0.522 61.712 61.300 -0.183 0.000 1.422 4233 I CB 0.376 38.202 38.000 -0.290 0.000 1.165 4233 I HN -0.051 nan 8.210 nan 0.000 0.440 4234 I N 2.304 122.849 120.570 -0.042 0.000 2.328 4234 I HA 0.303 4.437 4.170 -0.059 0.000 0.287 4234 I C -2.390 173.902 176.117 0.292 0.000 1.012 4234 I CA -2.262 59.129 61.300 0.151 0.000 1.195 4234 I CB 0.261 38.407 38.000 0.243 0.000 1.350 4234 I HN -0.144 nan 8.210 nan 0.000 0.464 4235 P HA 0.063 nan 4.420 nan 0.000 0.267 4235 P C 0.890 178.238 177.300 0.079 0.000 1.200 4235 P CA -0.174 62.997 63.100 0.118 0.000 0.772 4235 P CB 1.106 32.835 31.700 0.048 0.000 0.855 4236 K N 3.701 123.956 120.400 -0.242 0.000 2.063 4236 K HA -0.219 4.066 4.320 -0.059 0.000 0.208 4236 K C 1.931 178.454 176.600 -0.128 0.000 1.048 4236 K CA 1.495 57.499 56.287 -0.473 0.000 0.928 4236 K CB -0.086 31.776 32.500 -1.063 0.000 0.713 4236 K HN 0.362 nan 8.250 nan 0.000 0.442 4237 R N 0.193 120.640 120.500 -0.089 0.000 2.096 4237 R HA -0.139 4.166 4.340 -0.059 0.000 0.235 4237 R C 1.984 178.304 176.300 0.032 0.000 1.127 4237 R CA 1.188 57.270 56.100 -0.030 0.000 0.968 4237 R CB -0.495 29.786 30.300 -0.032 0.000 0.861 4237 R HN 0.089 nan 8.270 nan 0.000 0.440 4238 L N 0.938 122.216 121.223 0.092 0.000 2.023 4238 L HA -0.047 4.258 4.340 -0.059 0.000 0.205 4238 L C 2.396 179.478 176.870 0.353 0.000 1.073 4238 L CA 1.204 56.159 54.840 0.192 0.000 0.745 4238 L CB -0.679 41.479 42.059 0.164 0.000 0.900 4238 L HN 0.178 nan 8.230 nan 0.000 0.435 4239 I N -1.046 119.769 120.570 0.407 0.000 2.394 4239 I HA -0.217 3.917 4.170 -0.059 0.000 0.251 4239 I C 2.318 178.599 176.117 0.272 0.000 1.136 4239 I CA 1.048 62.630 61.300 0.470 0.000 1.425 4239 I CB -0.269 38.084 38.000 0.587 0.000 1.079 4239 I HN 0.116 nan 8.210 nan 0.000 0.425 4240 S N 0.224 116.013 115.700 0.149 0.000 2.528 4240 S HA -0.073 4.361 4.470 -0.059 0.000 0.244 4240 S C 1.914 176.503 174.600 -0.018 0.000 0.982 4240 S CA 0.832 59.072 58.200 0.066 0.000 0.953 4240 S CB -0.611 62.604 63.200 0.025 0.000 0.754 4240 S HN 0.469 nan 8.310 nan 0.000 0.529 4241 I N 0.147 120.640 120.570 -0.128 0.000 2.493 4241 I HA -0.096 4.039 4.170 -0.059 0.000 0.254 4241 I C 0.117 175.994 176.117 -0.400 0.000 1.160 4241 I CA 0.658 61.757 61.300 -0.335 0.000 1.445 4241 I CB -0.084 37.601 38.000 -0.525 0.000 1.086 4241 I HN 0.157 nan 8.210 nan 0.000 0.433 4242 F N 0.703 120.633 119.950 -0.034 0.000 2.377 4242 F HA 0.235 4.726 4.527 -0.059 0.000 0.328 4242 F C 1.266 177.060 175.800 -0.011 0.000 1.094 4242 F CA -1.115 56.866 58.000 -0.032 0.000 1.093 4242 F CB 0.583 39.543 39.000 -0.067 0.000 1.214 4242 F HN -0.143 nan 8.300 nan 0.000 0.518 4243 T N -1.661 113.010 114.554 0.196 0.000 2.754 4243 T HA 0.131 4.446 4.350 -0.059 0.000 0.286 4243 T C 1.111 175.859 174.700 0.079 0.000 0.997 4243 T CA -0.479 61.681 62.100 0.101 0.000 0.982 4243 T CB 0.828 69.732 68.868 0.060 0.000 1.027 4243 T HN 0.694 nan 8.240 nan 0.000 0.529 4244 E N 0.814 121.043 120.200 0.048 0.000 2.110 4244 E HA -0.246 4.069 4.350 -0.059 0.000 0.193 4244 E C 1.843 178.389 176.600 -0.091 0.000 0.988 4244 E CA 1.219 57.639 56.400 0.033 0.000 0.804 4244 E CB -0.554 29.197 29.700 0.086 0.000 0.745 4244 E HN 0.750 nan 8.360 nan 0.000 0.458 4245 Q N 1.155 120.915 119.800 -0.067 0.000 2.046 4245 Q HA -0.097 4.207 4.340 -0.059 0.000 0.200 4245 Q C 2.138 178.032 176.000 -0.176 0.000 0.975 4245 Q CA 1.904 57.638 55.803 -0.115 0.000 0.836 4245 Q CB -0.123 28.578 28.738 -0.062 0.000 0.896 4245 Q HN 0.457 nan 8.270 nan 0.000 0.428 4246 E N 0.027 120.152 120.200 -0.126 0.000 2.051 4246 E HA -0.203 4.112 4.350 -0.059 0.000 0.192 4246 E C 1.833 178.258 176.600 -0.292 0.000 0.991 4246 E CA 0.971 57.264 56.400 -0.179 0.000 0.799 4246 E CB -0.184 29.538 29.700 0.038 0.000 0.748 4246 E HN 0.161 nan 8.360 nan 0.000 0.449 4247 L N 1.660 122.742 121.223 -0.234 0.000 2.042 4247 L HA -0.241 4.064 4.340 -0.059 0.000 0.210 4247 L C 2.264 178.938 176.870 -0.327 0.000 1.076 4247 L CA 1.997 56.684 54.840 -0.256 0.000 0.749 4247 L CB -0.401 41.624 42.059 -0.056 0.000 0.893 4247 L HN 0.119 nan 8.230 nan 0.000 0.432 4248 E N -0.591 119.244 120.200 -0.608 0.000 2.051 4248 E HA -0.240 4.075 4.350 -0.059 0.000 0.192 4248 E C 2.205 178.651 176.600 -0.257 0.000 0.991 4248 E CA 1.683 57.667 56.400 -0.693 0.000 0.799 4248 E CB -0.264 28.895 29.700 -0.902 0.000 0.748 4248 E HN 0.614 nan 8.360 nan 0.000 0.449 4249 L N 0.561 121.645 121.223 -0.232 0.000 2.191 4249 L HA -0.160 4.144 4.340 -0.059 0.000 0.212 4249 L C 2.632 179.417 176.870 -0.142 0.000 1.103 4249 L CA 0.262 55.012 54.840 -0.151 0.000 0.769 4249 L CB -0.353 41.602 42.059 -0.172 0.000 0.908 4249 L HN 0.268 nan 8.230 nan 0.000 0.438 4250 L N -0.008 121.090 121.223 -0.207 0.000 2.093 4250 L HA -0.144 4.161 4.340 -0.059 0.000 0.208 4250 L C 2.219 179.054 176.870 -0.059 0.000 1.085 4250 L CA 1.713 56.445 54.840 -0.181 0.000 0.755 4250 L CB -0.160 41.669 42.059 -0.383 0.000 0.904 4250 L HN 0.078 nan 8.230 nan 0.000 0.435 4251 I N -1.328 119.232 120.570 -0.017 0.000 2.235 4251 I HA -0.174 3.961 4.170 -0.059 0.000 0.241 4251 I C 2.129 178.238 176.117 -0.013 0.000 1.085 4251 I CA 1.353 62.689 61.300 0.060 0.000 1.378 4251 I CB -0.383 37.741 38.000 0.208 0.000 1.076 4251 I HN 0.306 nan 8.210 nan 0.000 0.415 4252 S N -0.180 115.484 115.700 -0.059 0.000 2.517 4252 S HA 0.444 4.879 4.470 -0.059 0.000 0.214 4252 S C 0.994 175.579 174.600 -0.026 0.000 0.991 4252 S CA 0.154 58.285 58.200 -0.115 0.000 0.906 4252 S CB 0.223 63.225 63.200 -0.329 0.000 0.789 4252 S HN 0.633 nan 8.310 nan 0.000 0.513 4253 G N 1.072 109.861 108.800 -0.017 0.000 2.712 4253 G HA2 -0.105 3.820 3.960 -0.059 0.000 0.683 4253 G HA3 -0.105 3.820 3.960 -0.059 0.000 0.683 4253 G C -0.842 174.069 174.900 0.019 0.000 1.320 4253 G CA -0.798 44.302 45.100 0.001 0.000 0.847 4253 G HN 0.434 nan 8.290 nan 0.000 0.553 4254 L N 2.554 123.788 121.223 0.017 0.000 2.410 4254 L HA 0.389 4.694 4.340 -0.059 0.000 0.273 4254 L C -0.896 176.007 176.870 0.056 0.000 1.144 4254 L CA -1.192 53.664 54.840 0.027 0.000 0.863 4254 L CB 0.638 42.708 42.059 0.019 0.000 1.140 4254 L HN 0.563 nan 8.230 nan 0.000 0.463 4255 P HA 0.195 nan 4.420 nan 0.000 0.276 4255 P C -0.923 176.430 177.300 0.088 0.000 1.244 4255 P CA -0.536 62.614 63.100 0.084 0.000 0.801 4255 P CB 0.840 32.597 31.700 0.096 0.000 1.006 4256 T N 1.877 116.481 114.554 0.084 0.000 2.767 4256 T HA 0.464 4.778 4.350 -0.059 0.000 0.288 4256 T C 0.333 175.123 174.700 0.150 0.000 0.963 4256 T CA -0.203 61.955 62.100 0.097 0.000 1.019 4256 T CB 0.194 69.103 68.868 0.068 0.000 0.923 4256 T HN 0.185 nan 8.240 nan 0.000 0.468 4257 I N 3.261 123.944 120.570 0.188 0.000 2.388 4257 I HA 0.159 4.293 4.170 -0.059 0.000 0.281 4257 I C 0.354 176.615 176.117 0.241 0.000 1.046 4257 I CA -0.500 60.971 61.300 0.285 0.000 1.187 4257 I CB 0.809 38.970 38.000 0.268 0.000 1.351 4257 I HN 0.565 nan 8.210 nan 0.000 0.472 4258 D N 6.231 126.793 120.400 0.270 0.000 2.349 4258 D HA 0.006 4.610 4.640 -0.059 0.000 0.266 4258 D C 1.222 177.654 176.300 0.220 0.000 1.293 4258 D CA 0.145 54.266 54.000 0.202 0.000 0.926 4258 D CB 0.935 41.837 40.800 0.171 0.000 1.090 4258 D HN 0.627 nan 8.370 nan 0.000 0.502 4259 I N 2.234 122.888 120.570 0.140 0.000 2.617 4259 I HA -0.082 4.052 4.170 -0.059 0.000 0.256 4259 I C 1.443 177.564 176.117 0.006 0.000 1.167 4259 I CA 0.805 62.174 61.300 0.115 0.000 1.469 4259 I CB 0.102 38.178 38.000 0.126 0.000 1.098 4259 I HN 0.153 nan 8.210 nan 0.000 0.436 4260 D N 1.238 121.640 120.400 0.004 0.000 2.117 4260 D HA -0.262 4.343 4.640 -0.059 0.000 0.197 4260 D C 1.811 178.118 176.300 0.011 0.000 0.987 4260 D CA 1.675 55.650 54.000 -0.042 0.000 0.829 4260 D CB -0.137 40.652 40.800 -0.019 0.000 0.961 4260 D HN 0.540 nan 8.370 nan 0.000 0.460 4261 D N -0.926 119.542 120.400 0.113 0.000 2.084 4261 D HA -0.153 4.452 4.640 -0.059 0.000 0.194 4261 D C 2.068 178.534 176.300 0.276 0.000 0.990 4261 D CA 0.758 54.885 54.000 0.211 0.000 0.826 4261 D CB -0.290 40.684 40.800 0.291 0.000 0.971 4261 D HN 0.179 nan 8.370 nan 0.000 0.453 4262 L N 0.986 122.359 121.223 0.250 0.000 2.012 4262 L HA -0.112 4.193 4.340 -0.059 0.000 0.210 4262 L C 2.167 179.131 176.870 0.155 0.000 1.073 4262 L CA 1.909 56.771 54.840 0.036 0.000 0.748 4262 L CB -0.694 41.237 42.059 -0.213 0.000 0.891 4262 L HN -0.036 nan 8.230 nan 0.000 0.431 4263 K N -1.126 119.215 120.400 -0.098 0.000 2.063 4263 K HA -0.146 4.138 4.320 -0.059 0.000 0.208 4263 K C 1.939 178.467 176.600 -0.120 0.000 1.048 4263 K CA 1.585 57.601 56.287 -0.452 0.000 0.928 4263 K CB -0.146 31.757 32.500 -0.995 0.000 0.713 4263 K HN 0.341 nan 8.250 nan 0.000 0.442 4264 S N 0.854 116.524 115.700 -0.049 0.000 2.547 4264 S HA 0.018 4.453 4.470 -0.059 0.000 0.235 4264 S C 0.429 175.067 174.600 0.064 0.000 0.980 4264 S CA 0.484 58.689 58.200 0.009 0.000 0.941 4264 S CB -0.038 63.174 63.200 0.020 0.000 0.763 4264 S HN 0.315 nan 8.310 nan 0.000 0.532 4265 N N 1.472 120.239 118.700 0.112 0.000 2.571 4265 N HA 0.149 4.854 4.740 -0.059 0.000 0.298 4265 N C -1.164 174.428 175.510 0.136 0.000 1.671 4265 N CA 0.091 53.224 53.050 0.137 0.000 0.900 4265 N CB 1.427 40.044 38.487 0.217 0.000 1.365 4265 N HN 0.116 nan 8.380 nan 0.000 0.493 4266 T N 0.225 114.817 114.554 0.064 0.000 2.856 4266 T HA 0.394 4.709 4.350 -0.059 0.000 0.283 4266 T C 0.031 174.493 174.700 -0.397 0.000 1.008 4266 T CA -0.478 61.568 62.100 -0.091 0.000 0.997 4266 T CB 2.421 71.339 68.868 0.084 0.000 0.992 4266 T HN 0.018 nan 8.240 nan 0.000 0.454 4267 E N 0.840 120.717 120.200 -0.539 0.000 2.222 4267 E HA 0.534 4.849 4.350 -0.059 0.000 0.267 4267 E C -1.373 174.735 176.600 -0.821 0.000 0.963 4267 E CA -0.826 55.256 56.400 -0.529 0.000 0.837 4267 E CB 1.521 31.075 29.700 -0.244 0.000 1.183 4267 E HN 0.524 nan 8.360 nan 0.000 0.403 4268 Y N 0.182 120.436 120.300 -0.076 0.000 2.425 4268 Y HA 0.310 4.825 4.550 -0.059 0.000 0.344 4268 Y C -0.295 175.535 175.900 -0.118 0.000 0.969 4268 Y CA -0.780 57.269 58.100 -0.084 0.000 1.052 4268 Y CB 1.592 40.046 38.460 -0.010 0.000 1.215 4268 Y HN 0.456 nan 8.280 nan 0.000 0.451 4269 H N 3.727 122.678 119.070 -0.198 0.000 2.609 4269 H HA 0.346 4.866 4.556 -0.059 0.000 0.344 4269 H C -0.148 175.049 175.328 -0.219 0.000 1.040 4269 H CA -0.495 55.360 56.048 -0.322 0.000 1.216 4269 H CB 1.139 30.443 29.762 -0.764 0.000 1.529 4269 H HN 0.825 nan 8.280 nan 0.000 0.519 4270 K N 1.736 121.821 120.400 -0.524 0.000 5.503 4270 K HA -0.309 3.975 4.320 -0.059 0.000 0.447 4270 K C -0.188 176.271 176.600 -0.236 0.000 0.396 4270 K CA 1.867 57.926 56.287 -0.380 0.000 1.904 4270 K CB -1.186 31.095 32.500 -0.366 0.000 0.786 4270 K HN 0.327 nan 8.250 nan 0.000 0.639 4271 Y N 1.914 122.154 120.300 -0.100 0.000 2.258 4271 Y HA 0.187 4.701 4.550 -0.059 0.000 0.345 4271 Y C 1.316 177.128 175.900 -0.147 0.000 1.303 4271 Y CA -0.113 57.916 58.100 -0.118 0.000 1.537 4271 Y CB 0.422 38.815 38.460 -0.112 0.000 1.383 4271 Y HN 0.072 nan 8.280 nan 0.000 0.606 4272 Q N -0.913 118.866 119.800 -0.035 0.000 2.495 4272 Q HA 0.325 4.630 4.340 -0.059 0.000 0.283 4272 Q C 0.970 176.685 176.000 -0.476 0.000 1.097 4272 Q CA -0.441 55.266 55.803 -0.160 0.000 0.836 4272 Q CB 1.610 30.288 28.738 -0.100 0.000 1.426 4272 Q HN 0.716 nan 8.270 nan 0.000 0.459 4273 S N 1.345 116.801 115.700 -0.407 0.000 2.370 4273 S HA -0.173 4.261 4.470 -0.059 0.000 0.226 4273 S C 1.128 175.554 174.600 -0.289 0.000 1.033 4273 S CA 1.918 59.856 58.200 -0.437 0.000 1.011 4273 S CB -0.275 62.869 63.200 -0.093 0.000 0.852 4273 S HN 0.718 nan 8.310 nan 0.000 0.457 4274 N N 1.069 119.650 118.700 -0.198 0.000 2.235 4274 N HA 0.122 4.827 4.740 -0.059 0.000 0.209 4274 N C -0.641 174.761 175.510 -0.179 0.000 1.122 4274 N CA -0.122 52.837 53.050 -0.152 0.000 0.845 4274 N CB -0.294 38.132 38.487 -0.102 0.000 1.004 4274 N HN 0.072 nan 8.380 nan 0.000 0.499 4275 S N 1.131 116.705 115.700 -0.209 0.000 2.558 4275 S HA 0.029 4.464 4.470 -0.059 0.000 0.288 4275 S C 1.420 175.821 174.600 -0.332 0.000 1.318 4275 S CA -0.556 57.522 58.200 -0.204 0.000 1.056 4275 S CB 0.733 63.870 63.200 -0.106 0.000 0.853 4275 S HN 0.225 nan 8.310 nan 0.000 0.505 4276 I N 2.824 123.157 120.570 -0.396 0.000 2.208 4276 I HA -0.220 3.914 4.170 -0.059 0.000 0.245 4276 I C 2.440 178.019 176.117 -0.898 0.000 1.097 4276 I CA 1.676 62.545 61.300 -0.717 0.000 1.363 4276 I CB -0.403 37.092 38.000 -0.842 0.000 1.051 4276 I HN 0.729 nan 8.210 nan 0.000 0.413 4277 Q N -0.286 119.173 119.800 -0.568 0.000 2.435 4277 Q HA -0.080 4.225 4.340 -0.059 0.000 0.207 4277 Q C 1.997 177.886 176.000 -0.184 0.000 0.956 4277 Q CA 0.908 56.606 55.803 -0.175 0.000 0.917 4277 Q CB -0.429 28.350 28.738 0.069 0.000 0.997 4277 Q HN 0.410 nan 8.270 nan 0.000 0.497 4278 I N 1.622 121.954 120.570 -0.397 0.000 2.233 4278 I HA -0.195 3.940 4.170 -0.059 0.000 0.243 4278 I C 2.404 178.567 176.117 0.076 0.000 1.093 4278 I CA 1.188 62.349 61.300 -0.232 0.000 1.380 4278 I CB -1.054 36.720 38.000 -0.377 0.000 1.067 4278 I HN 0.235 nan 8.210 nan 0.000 0.413 4279 Q N -0.528 119.279 119.800 0.012 0.000 2.096 4279 Q HA -0.241 4.064 4.340 -0.059 0.000 0.204 4279 Q C 2.203 178.365 176.000 0.269 0.000 0.982 4279 Q CA 1.785 57.663 55.803 0.125 0.000 0.850 4279 Q CB -0.226 28.476 28.738 -0.060 0.000 0.901 4279 Q HN 0.453 nan 8.270 nan 0.000 0.422 4280 W N -0.123 121.254 121.300 0.128 0.000 2.363 4280 W HA -0.163 4.461 4.660 -0.059 0.000 0.296 4280 W C 2.044 178.692 176.519 0.215 0.000 1.212 4280 W CA 0.403 57.901 57.345 0.255 0.000 1.260 4280 W CB -1.135 28.515 29.460 0.316 0.000 1.131 4280 W HN 0.171 nan 8.180 nan 0.000 0.530 4281 F N -0.652 119.391 119.950 0.154 0.000 2.069 4281 F HA -0.211 4.280 4.527 -0.059 0.000 0.298 4281 F C 2.087 177.746 175.800 -0.236 0.000 1.113 4281 F CA 2.040 59.956 58.000 -0.140 0.000 1.214 4281 F CB -1.036 37.748 39.000 -0.360 0.000 0.978 4281 F HN -0.214 nan 8.300 nan 0.000 0.474 4282 W N 0.562 121.875 121.300 0.022 0.000 2.358 4282 W HA -0.109 4.515 4.660 -0.059 0.000 0.303 4282 W C 2.824 179.225 176.519 -0.196 0.000 1.208 4282 W CA 1.395 58.652 57.345 -0.146 0.000 1.274 4282 W CB -0.596 28.907 29.460 0.073 0.000 1.138 4282 W HN -0.113 nan 8.180 nan 0.000 0.515 4283 R N 0.286 120.881 120.500 0.158 0.000 2.091 4283 R HA -0.198 4.107 4.340 -0.059 0.000 0.238 4283 R C 2.291 178.611 176.300 0.034 0.000 1.136 4283 R CA 1.810 57.958 56.100 0.080 0.000 0.959 4283 R CB -0.683 29.632 30.300 0.025 0.000 0.856 4283 R HN 0.190 nan 8.270 nan 0.000 0.437 4284 A N 0.899 123.728 122.820 0.015 0.000 1.845 4284 A HA -0.193 4.092 4.320 -0.059 0.000 0.215 4284 A C 2.011 179.024 177.584 -0.951 0.000 1.195 4284 A CA 1.321 53.147 52.037 -0.352 0.000 0.616 4284 A CB -0.825 17.919 19.000 -0.425 0.000 0.832 4284 A HN 0.324 nan 8.150 nan 0.000 0.443 4285 L N 0.053 120.617 121.223 -1.099 0.000 2.043 4285 L HA -0.196 4.109 4.340 -0.059 0.000 0.212 4285 L C 2.462 178.973 176.870 -0.599 0.000 1.075 4285 L CA 2.604 56.756 54.840 -1.147 0.000 0.752 4285 L CB -0.701 40.688 42.059 -1.117 0.000 0.891 4285 L HN 0.498 nan 8.230 nan 0.000 0.432 4286 R N -0.750 119.559 120.500 -0.318 0.000 2.120 4286 R HA -0.137 4.168 4.340 -0.059 0.000 0.234 4286 R C 2.271 178.514 176.300 -0.095 0.000 1.123 4286 R CA 1.346 57.376 56.100 -0.117 0.000 0.975 4286 R CB -0.275 30.005 30.300 -0.033 0.000 0.866 4286 R HN 0.682 nan 8.270 nan 0.000 0.446 4287 S N -0.512 115.090 115.700 -0.163 0.000 2.555 4287 S HA 0.015 4.449 4.470 -0.059 0.000 0.230 4287 S C 0.195 174.853 174.600 0.097 0.000 0.978 4287 S CA -0.185 57.992 58.200 -0.039 0.000 0.934 4287 S CB -0.109 63.088 63.200 -0.006 0.000 0.766 4287 S HN 0.046 nan 8.310 nan 0.000 0.533 4288 F N 4.191 124.117 119.950 -0.040 0.000 2.412 4288 F HA 0.368 4.860 4.527 -0.059 0.000 0.348 4288 F C 0.871 176.663 175.800 -0.013 0.000 1.102 4288 F CA -2.375 55.601 58.000 -0.041 0.000 1.196 4288 F CB 0.229 39.187 39.000 -0.071 0.000 1.144 4288 F HN 0.218 nan 8.300 nan 0.000 0.541 4289 D N 1.580 122.092 120.400 0.186 0.000 2.349 4289 D HA -0.053 4.551 4.640 -0.059 0.000 0.239 4289 D C 0.861 177.222 176.300 0.101 0.000 1.315 4289 D CA -0.247 53.816 54.000 0.105 0.000 0.937 4289 D CB 0.185 41.021 40.800 0.061 0.000 1.133 4289 D HN 0.691 nan 8.370 nan 0.000 0.489 4290 Q N -0.835 119.009 119.800 0.075 0.000 2.378 4290 Q HA 0.038 4.342 4.340 -0.059 0.000 0.205 4290 Q C 1.787 177.816 176.000 0.049 0.000 0.954 4290 Q CA 1.030 56.879 55.803 0.077 0.000 0.901 4290 Q CB -0.202 28.579 28.738 0.071 0.000 0.981 4290 Q HN 0.475 nan 8.270 nan 0.000 0.483 4291 A N 1.968 124.797 122.820 0.015 0.000 1.865 4291 A HA -0.246 4.039 4.320 -0.059 0.000 0.217 4291 A C 1.743 179.296 177.584 -0.051 0.000 1.191 4291 A CA 1.849 53.870 52.037 -0.028 0.000 0.623 4291 A CB -0.733 18.242 19.000 -0.042 0.000 0.826 4291 A HN 0.452 nan 8.150 nan 0.000 0.444 4292 D N -0.901 119.443 120.400 -0.094 0.000 2.178 4292 D HA -0.079 4.525 4.640 -0.059 0.000 0.202 4292 D C 2.193 178.457 176.300 -0.060 0.000 0.974 4292 D CA 0.859 54.717 54.000 -0.236 0.000 0.841 4292 D CB -0.333 40.109 40.800 -0.597 0.000 0.953 4292 D HN 0.419 nan 8.370 nan 0.000 0.478 4293 R N 0.692 121.263 120.500 0.118 0.000 2.083 4293 R HA -0.080 4.225 4.340 -0.059 0.000 0.237 4293 R C 2.318 178.755 176.300 0.228 0.000 1.137 4293 R CA 1.345 57.593 56.100 0.246 0.000 0.951 4293 R CB -0.268 30.157 30.300 0.209 0.000 0.851 4293 R HN 0.088 nan 8.270 nan 0.000 0.434 4294 A N 1.374 124.271 122.820 0.130 0.000 1.908 4294 A HA -0.203 4.081 4.320 -0.059 0.000 0.218 4294 A C 1.931 179.560 177.584 0.075 0.000 1.181 4294 A CA 1.480 53.575 52.037 0.096 0.000 0.627 4294 A CB -0.312 18.715 19.000 0.045 0.000 0.818 4294 A HN 0.214 nan 8.150 nan 0.000 0.445 4295 K N -1.684 118.743 120.400 0.044 0.000 2.148 4295 K HA -0.091 4.193 4.320 -0.059 0.000 0.204 4295 K C 1.739 178.396 176.600 0.095 0.000 1.050 4295 K CA 1.385 57.685 56.287 0.022 0.000 0.942 4295 K CB -0.287 32.182 32.500 -0.052 0.000 0.724 4295 K HN 0.583 nan 8.250 nan 0.000 0.446 4296 F N 1.606 121.572 119.950 0.027 0.000 2.146 4296 F HA -0.174 4.318 4.527 -0.059 0.000 0.298 4296 F C 1.896 177.779 175.800 0.139 0.000 1.096 4296 F CA 0.828 58.902 58.000 0.124 0.000 1.275 4296 F CB -0.301 38.801 39.000 0.170 0.000 1.008 4296 F HN -0.123 nan 8.300 nan 0.000 0.480 4297 L N 0.992 122.186 121.223 -0.049 0.000 2.012 4297 L HA -0.234 4.071 4.340 -0.059 0.000 0.210 4297 L C 2.397 179.166 176.870 -0.168 0.000 1.073 4297 L CA 1.986 56.712 54.840 -0.190 0.000 0.748 4297 L CB -1.087 40.994 42.059 0.037 0.000 0.891 4297 L HN 0.288 nan 8.230 nan 0.000 0.431 4298 Q N -1.803 117.970 119.800 -0.046 0.000 2.135 4298 Q HA -0.250 4.054 4.340 -0.059 0.000 0.204 4298 Q C 2.129 178.118 176.000 -0.018 0.000 0.981 4298 Q CA 2.014 57.808 55.803 -0.015 0.000 0.856 4298 Q CB -0.351 28.398 28.738 0.019 0.000 0.902 4298 Q HN 0.551 nan 8.270 nan 0.000 0.425 4299 F N -0.142 119.696 119.950 -0.187 0.000 2.102 4299 F HA -0.169 4.322 4.527 -0.059 0.000 0.298 4299 F C 1.955 177.623 175.800 -0.220 0.000 1.105 4299 F CA 1.097 58.991 58.000 -0.176 0.000 1.239 4299 F CB -0.284 38.634 39.000 -0.136 0.000 0.991 4299 F HN -0.163 nan 8.300 nan 0.000 0.474 4300 V N -1.447 118.186 119.914 -0.468 0.000 3.174 4300 V HA -0.076 4.008 4.120 -0.059 0.000 0.254 4300 V C 1.884 177.796 176.094 -0.303 0.000 1.120 4300 V CA 2.025 64.022 62.300 -0.505 0.000 1.114 4300 V CB 0.175 31.612 31.823 -0.643 0.000 0.756 4300 V HN 0.481 nan 8.190 nan 0.000 0.467 4301 T N -1.636 112.761 114.554 -0.260 0.000 2.999 4301 T HA 0.298 4.612 4.350 -0.059 0.000 0.247 4301 T C 1.290 175.915 174.700 -0.125 0.000 1.012 4301 T CA 0.962 62.970 62.100 -0.154 0.000 1.048 4301 T CB 0.653 69.448 68.868 -0.121 0.000 1.020 4301 T HN 0.642 nan 8.240 nan 0.000 0.478 4302 G N 1.193 109.923 108.800 -0.118 0.000 2.175 4302 G HA2 -0.179 3.745 3.960 -0.059 0.000 0.244 4302 G HA3 -0.179 3.745 3.960 -0.059 0.000 0.244 4302 G C 0.312 175.208 174.900 -0.007 0.000 0.982 4302 G CA 0.537 45.594 45.100 -0.072 0.000 0.641 4302 G HN 0.798 nan 8.290 nan 0.000 0.527 4303 T N -1.467 113.083 114.554 -0.007 0.000 2.802 4303 T HA 0.591 4.906 4.350 -0.059 0.000 0.311 4303 T C 1.216 175.934 174.700 0.031 0.000 1.405 4303 T CA 0.995 63.121 62.100 0.043 0.000 1.016 4303 T CB 1.077 69.946 68.868 0.001 0.000 1.352 4303 T HN 1.044 nan 8.240 nan 0.000 0.498 4304 S N 1.267 117.016 115.700 0.081 0.000 2.558 4304 S HA 0.209 4.643 4.470 -0.059 0.000 0.217 4304 S C 0.726 175.341 174.600 0.025 0.000 0.975 4304 S CA -0.069 58.175 58.200 0.074 0.000 0.912 4304 S CB -0.280 62.983 63.200 0.106 0.000 0.776 4304 S HN 0.646 nan 8.310 nan 0.000 0.526 4305 K N 2.464 122.783 120.400 -0.135 0.000 2.402 4305 K HA 0.241 4.526 4.320 -0.059 0.000 0.285 4305 K C -0.914 175.554 176.600 -0.219 0.000 1.054 4305 K CA -0.236 55.802 56.287 -0.415 0.000 1.001 4305 K CB 0.369 32.283 32.500 -0.977 0.000 0.946 4305 K HN 0.083 nan 8.250 nan 0.000 0.473 4306 V N 7.489 127.300 119.914 -0.171 0.000 2.498 4306 V HA 0.176 4.260 4.120 -0.059 0.000 0.279 4306 V C -1.932 173.995 176.094 -0.277 0.000 1.048 4306 V CA -1.787 60.380 62.300 -0.221 0.000 0.967 4306 V CB 0.844 32.533 31.823 -0.222 0.000 0.988 4306 V HN 0.834 nan 8.190 nan 0.000 0.473 4307 P HA 0.166 nan 4.420 nan 0.000 0.268 4307 P C 1.027 178.203 177.300 -0.206 0.000 1.205 4307 P CA -0.161 62.804 63.100 -0.224 0.000 0.771 4307 P CB 0.521 32.109 31.700 -0.186 0.000 0.858 4308 L N 0.832 121.971 121.223 -0.139 0.000 2.129 4308 L HA -0.212 4.093 4.340 -0.059 0.000 0.212 4308 L C 1.789 178.599 176.870 -0.101 0.000 1.087 4308 L CA 1.393 56.172 54.840 -0.102 0.000 0.757 4308 L CB -0.703 41.317 42.059 -0.065 0.000 0.896 4308 L HN 0.435 nan 8.230 nan 0.000 0.434 4309 Q N 0.122 119.860 119.800 -0.104 0.000 2.320 4309 Q HA 0.239 4.543 4.340 -0.059 0.000 0.201 4309 Q C 0.934 176.872 176.000 -0.103 0.000 0.910 4309 Q CA 0.645 56.399 55.803 -0.082 0.000 0.946 4309 Q CB 0.801 29.506 28.738 -0.055 0.000 1.062 4309 Q HN 0.511 nan 8.270 nan 0.000 0.503 4310 G N 0.390 109.075 108.800 -0.192 0.000 2.685 4310 G HA2 -0.266 3.659 3.960 -0.059 0.000 0.387 4310 G HA3 -0.266 3.659 3.960 -0.059 0.000 0.387 4310 G C -0.040 174.700 174.900 -0.266 0.000 1.324 4310 G CA -0.496 44.433 45.100 -0.284 0.000 0.878 4310 G HN 0.181 nan 8.290 nan 0.000 0.527 4311 F N 1.241 121.213 119.950 0.037 0.000 2.699 4311 F HA 0.300 4.792 4.527 -0.059 0.000 0.298 4311 F C 2.771 178.604 175.800 0.055 0.000 1.154 4311 F CA 1.509 59.543 58.000 0.056 0.000 1.457 4311 F CB -0.287 38.774 39.000 0.101 0.000 1.106 4311 F HN 0.700 nan 8.300 nan 0.000 0.585 4312 A N -0.174 122.740 122.820 0.156 0.000 2.168 4312 A HA 0.253 4.538 4.320 -0.059 0.000 0.215 4312 A C 2.142 179.763 177.584 0.062 0.000 1.152 4312 A CA 1.147 53.244 52.037 0.100 0.000 0.716 4312 A CB -0.680 18.358 19.000 0.063 0.000 0.794 4312 A HN 0.225 nan 8.150 nan 0.000 0.465 4313 A N -1.142 121.701 122.820 0.037 0.000 2.387 4313 A HA 0.504 4.789 4.320 -0.059 0.000 0.234 4313 A C 0.495 178.088 177.584 0.015 0.000 1.253 4313 A CA -0.405 51.634 52.037 0.005 0.000 0.894 4313 A CB -0.328 18.650 19.000 -0.036 0.000 0.963 4313 A HN 0.366 nan 8.150 nan 0.000 0.508 4314 L N 1.441 122.709 121.223 0.076 0.000 2.540 4314 L HA 0.109 4.414 4.340 -0.059 0.000 0.276 4314 L C 0.109 177.010 176.870 0.051 0.000 1.212 4314 L CA 0.913 55.811 54.840 0.097 0.000 0.893 4314 L CB 0.263 42.447 42.059 0.208 0.000 1.138 4314 L HN 0.391 nan 8.230 nan 0.000 0.491 4315 E N 2.572 122.780 120.200 0.014 0.000 2.244 4315 E HA 0.745 5.060 4.350 -0.059 0.000 0.266 4315 E C -0.360 176.227 176.600 -0.021 0.000 0.914 4315 E CA -0.682 55.710 56.400 -0.013 0.000 0.794 4315 E CB 1.800 31.472 29.700 -0.048 0.000 1.210 4315 E HN 0.741 nan 8.360 nan 0.000 0.414 4316 G N 0.316 109.101 108.800 -0.024 0.000 2.866 4316 G HA2 0.213 4.138 3.960 -0.059 0.000 0.289 4316 G HA3 0.213 4.138 3.960 -0.059 0.000 0.289 4316 G C 0.351 175.207 174.900 -0.073 0.000 1.396 4316 G CA -0.651 44.421 45.100 -0.046 0.000 0.848 4316 G HN 0.603 nan 8.290 nan 0.000 0.515 4317 M N 0.654 120.172 119.600 -0.137 0.000 2.108 4317 M HA -0.157 4.288 4.480 -0.059 0.000 0.257 4317 M C 1.845 178.103 176.300 -0.070 0.000 1.071 4317 M CA 2.318 57.522 55.300 -0.160 0.000 1.093 4317 M CB -0.179 32.226 32.600 -0.325 0.000 1.345 4317 M HN 0.666 nan 8.290 nan 0.000 0.403 4318 N N -0.106 118.598 118.700 0.007 0.000 2.314 4318 N HA 0.160 4.865 4.740 -0.059 0.000 0.200 4318 N C 0.735 176.241 175.510 -0.007 0.000 1.135 4318 N CA 0.936 53.990 53.050 0.007 0.000 0.835 4318 N CB 0.450 38.956 38.487 0.032 0.000 0.989 4318 N HN 0.601 nan 8.380 nan 0.000 0.478 4319 G N 1.071 109.862 108.800 -0.016 0.000 2.456 4319 G HA2 -0.176 3.748 3.960 -0.059 0.000 0.204 4319 G HA3 -0.176 3.748 3.960 -0.059 0.000 0.204 4319 G C -0.896 173.998 174.900 -0.010 0.000 1.193 4319 G CA -0.282 44.806 45.100 -0.020 0.000 1.220 4319 G HN 0.304 nan 8.290 nan 0.000 0.565 4320 I N 1.713 122.281 120.570 -0.004 0.000 2.581 4320 I HA 0.569 4.704 4.170 -0.059 0.000 0.285 4320 I C 0.039 176.170 176.117 0.022 0.000 1.129 4320 I CA 0.353 61.657 61.300 0.007 0.000 1.397 4320 I CB 0.921 38.924 38.000 0.005 0.000 1.399 4320 I HN 0.711 nan 8.210 nan 0.000 0.537 4321 Q N 7.167 126.991 119.800 0.039 0.000 2.295 4321 Q HA 0.396 4.701 4.340 -0.059 0.000 0.259 4321 Q C -1.270 174.783 176.000 0.088 0.000 0.966 4321 Q CA -0.581 55.257 55.803 0.059 0.000 0.763 4321 Q CB 1.175 29.959 28.738 0.078 0.000 1.283 4321 Q HN 0.580 nan 8.270 nan 0.000 0.445 4322 K N 2.351 122.800 120.400 0.082 0.000 2.258 4322 K HA 0.188 4.472 4.320 -0.059 0.000 0.264 4322 K C -0.098 176.591 176.600 0.149 0.000 1.007 4322 K CA -0.490 55.868 56.287 0.119 0.000 0.941 4322 K CB 0.412 32.954 32.500 0.071 0.000 0.966 4322 K HN 0.579 nan 8.250 nan 0.000 0.480 4323 F N 3.452 123.424 119.950 0.037 0.000 2.623 4323 F HA -0.093 4.398 4.527 -0.059 0.000 0.383 4323 F C -0.063 175.726 175.800 -0.018 0.000 1.077 4323 F CA 0.315 58.326 58.000 0.018 0.000 1.268 4323 F CB 0.146 39.160 39.000 0.023 0.000 1.053 4323 F HN 0.397 nan 8.300 nan 0.000 0.571 4324 Q N 6.020 125.504 119.800 -0.526 0.000 2.359 4324 Q HA 0.711 5.015 4.340 -0.059 0.000 0.274 4324 Q C -1.764 173.944 176.000 -0.487 0.000 1.074 4324 Q CA -0.995 54.493 55.803 -0.525 0.000 0.810 4324 Q CB 2.340 30.990 28.738 -0.146 0.000 1.342 4324 Q HN 0.688 nan 8.270 nan 0.000 0.427 4325 I N 2.384 122.728 120.570 -0.378 0.000 2.406 4325 I HA 0.410 4.544 4.170 -0.059 0.000 0.290 4325 I C -0.412 175.837 176.117 0.220 0.000 0.999 4325 I CA -0.718 60.550 61.300 -0.054 0.000 1.124 4325 I CB 1.451 39.353 38.000 -0.163 0.000 1.289 4325 I HN 0.595 nan 8.210 nan 0.000 0.441 4326 H N 4.910 124.048 119.070 0.113 0.000 2.573 4326 H HA 0.440 4.961 4.556 -0.059 0.000 0.351 4326 H C -0.619 174.707 175.328 -0.003 0.000 1.163 4326 H CA -1.045 55.057 56.048 0.089 0.000 1.205 4326 H CB 2.379 32.181 29.762 0.066 0.000 1.605 4326 H HN 0.443 nan 8.280 nan 0.000 0.525 4327 R N 2.064 122.386 120.500 -0.295 0.000 2.234 4327 R HA -0.016 4.289 4.340 -0.059 0.000 0.324 4327 R C 0.078 176.294 176.300 -0.139 0.000 1.054 4327 R CA -0.419 55.380 56.100 -0.502 0.000 0.912 4327 R CB 0.512 30.143 30.300 -1.114 0.000 1.030 4327 R HN 0.757 nan 8.270 nan 0.000 0.455 4328 D N 3.188 123.565 120.400 -0.038 0.000 2.183 4328 D HA -0.124 4.481 4.640 -0.059 0.000 0.205 4328 D C -0.119 176.175 176.300 -0.010 0.000 0.962 4328 D CA 0.730 54.736 54.000 0.011 0.000 0.849 4328 D CB 0.128 40.957 40.800 0.048 0.000 0.978 4328 D HN 0.717 nan 8.370 nan 0.000 0.488 4329 D N -1.031 119.349 120.400 -0.035 0.000 2.704 4329 D HA -0.152 4.453 4.640 -0.059 0.000 0.186 4329 D C 0.167 176.465 176.300 -0.002 0.000 0.957 4329 D CA 0.574 54.557 54.000 -0.028 0.000 1.011 4329 D CB -1.024 39.758 40.800 -0.029 0.000 1.064 4329 D HN 0.273 nan 8.370 nan 0.000 0.453 4330 R N 1.453 121.960 120.500 0.012 0.000 2.738 4330 R HA 0.391 4.696 4.340 -0.059 0.000 0.275 4330 R C 0.962 177.279 176.300 0.029 0.000 1.121 4330 R CA 0.381 56.497 56.100 0.027 0.000 1.207 4330 R CB 0.374 30.700 30.300 0.043 0.000 1.141 4330 R HN 0.180 nan 8.270 nan 0.000 0.571 4331 S N -1.018 114.708 115.700 0.044 0.000 2.559 4331 S HA -0.090 4.345 4.470 -0.059 0.000 0.282 4331 S C 0.994 175.639 174.600 0.076 0.000 1.336 4331 S CA -0.118 58.116 58.200 0.056 0.000 1.037 4331 S CB 1.098 64.334 63.200 0.060 0.000 0.853 4331 S HN 0.616 nan 8.310 nan 0.000 0.523 4332 T N 0.640 115.255 114.554 0.101 0.000 3.118 4332 T HA -0.001 4.313 4.350 -0.059 0.000 0.260 4332 T C 0.630 175.492 174.700 0.270 0.000 1.139 4332 T CA 0.986 63.186 62.100 0.167 0.000 1.085 4332 T CB -0.741 68.238 68.868 0.185 0.000 0.934 4332 T HN 0.833 nan 8.240 nan 0.000 0.518 4333 D N 0.135 120.642 120.400 0.179 0.000 2.319 4333 D HA 0.044 4.648 4.640 -0.059 0.000 0.230 4333 D C 0.608 177.001 176.300 0.156 0.000 1.094 4333 D CA -0.077 54.018 54.000 0.158 0.000 0.856 4333 D CB -0.220 40.642 40.800 0.103 0.000 0.915 4333 D HN 0.270 nan 8.370 nan 0.000 0.517 4334 R N 0.021 120.633 120.500 0.188 0.000 2.457 4334 R HA 0.409 4.714 4.340 -0.059 0.000 0.284 4334 R C -0.194 176.252 176.300 0.243 0.000 1.024 4334 R CA -1.047 55.156 56.100 0.171 0.000 1.025 4334 R CB 1.122 31.505 30.300 0.138 0.000 1.063 4334 R HN -0.001 nan 8.270 nan 0.000 0.493 4335 L N 3.276 124.608 121.223 0.181 0.000 2.472 4335 L HA 0.223 4.528 4.340 -0.059 0.000 0.260 4335 L C -2.014 175.016 176.870 0.265 0.000 1.209 4335 L CA -1.502 53.451 54.840 0.189 0.000 0.817 4335 L CB 0.008 42.123 42.059 0.094 0.000 1.106 4335 L HN 0.457 nan 8.230 nan 0.000 0.479 4336 P HA 0.247 nan 4.420 nan 0.000 0.274 4336 P C -1.400 176.134 177.300 0.390 0.000 1.231 4336 P CA -0.461 62.851 63.100 0.352 0.000 0.790 4336 P CB 0.977 32.937 31.700 0.432 0.000 0.951 4337 S N 0.440 116.314 115.700 0.290 0.000 2.566 4337 S HA 0.890 5.325 4.470 -0.059 0.000 0.298 4337 S C -0.867 173.681 174.600 -0.088 0.000 1.083 4337 S CA -0.884 57.414 58.200 0.163 0.000 0.978 4337 S CB 1.837 65.064 63.200 0.045 0.000 1.073 4337 S HN 0.513 nan 8.310 nan 0.000 0.491 4338 A N 1.291 123.821 122.820 -0.483 0.000 2.354 4338 A HA 0.761 5.045 4.320 -0.059 0.000 0.321 4338 A C -0.869 176.299 177.584 -0.693 0.000 1.125 4338 A CA -0.793 50.873 52.037 -0.619 0.000 0.799 4338 A CB 0.914 19.246 19.000 -1.113 0.000 1.293 4338 A HN 0.945 nan 8.150 nan 0.000 0.452 4339 H N 2.095 121.055 119.070 -0.183 0.000 2.791 4339 H HA 0.153 4.674 4.556 -0.059 0.000 0.272 4339 H C 0.949 176.159 175.328 -0.196 0.000 1.188 4339 H CA 0.504 56.463 56.048 -0.148 0.000 1.436 4339 H CB 1.067 30.834 29.762 0.009 0.000 1.467 4339 H HN 0.907 nan 8.280 nan 0.000 0.500 4340 T N -1.710 112.724 114.554 -0.201 0.000 2.803 4340 T HA -0.199 4.116 4.350 -0.059 0.000 0.269 4340 T C 2.231 176.807 174.700 -0.207 0.000 1.052 4340 T CA 1.368 63.346 62.100 -0.202 0.000 1.136 4340 T CB -0.720 68.020 68.868 -0.213 0.000 0.864 4340 T HN 0.715 nan 8.240 nan 0.000 0.467 4341 C N -0.018 119.076 119.300 -0.344 0.000 2.437 4341 C HA 0.274 4.699 4.460 -0.059 0.000 0.283 4341 C C 1.733 176.406 174.990 -0.528 0.000 1.424 4341 C CA -0.647 58.074 59.018 -0.495 0.000 1.782 4341 C CB -2.059 25.261 27.740 -0.700 0.000 1.833 4341 C HN 0.420 nan 8.230 nan 0.000 0.532 4342 F N 1.049 120.958 119.950 -0.069 0.000 2.639 4342 F HA 0.347 4.839 4.527 -0.059 0.000 0.302 4342 F C 0.823 176.617 175.800 -0.011 0.000 1.097 4342 F CA -1.095 56.871 58.000 -0.057 0.000 1.294 4342 F CB -1.145 37.811 39.000 -0.073 0.000 1.027 4342 F HN 0.087 nan 8.300 nan 0.000 0.550 4343 N N 2.156 120.913 118.700 0.095 0.000 2.699 4343 N HA -0.273 4.432 4.740 -0.059 0.000 0.256 4343 N C -0.025 175.615 175.510 0.217 0.000 0.993 4343 N CA 0.668 53.791 53.050 0.121 0.000 0.759 4343 N CB -0.917 37.659 38.487 0.149 0.000 0.906 4343 N HN 0.582 nan 8.380 nan 0.000 0.541 4344 Q N 0.373 120.264 119.800 0.152 0.000 2.340 4344 Q HA 0.518 4.823 4.340 -0.059 0.000 0.268 4344 Q C -1.253 174.814 176.000 0.111 0.000 1.031 4344 Q CA -0.869 55.020 55.803 0.143 0.000 0.804 4344 Q CB 1.370 30.183 28.738 0.125 0.000 1.286 4344 Q HN 0.280 nan 8.270 nan 0.000 0.448 4345 L N 4.165 125.485 121.223 0.160 0.000 2.272 4345 L HA 0.427 4.732 4.340 -0.059 0.000 0.289 4345 L C -1.324 175.648 176.870 0.170 0.000 1.032 4345 L CA -0.049 54.906 54.840 0.192 0.000 0.810 4345 L CB 1.414 43.681 42.059 0.346 0.000 1.205 4345 L HN 0.561 nan 8.230 nan 0.000 0.422 4346 D N 5.772 126.267 120.400 0.157 0.000 2.396 4346 D HA 0.277 4.881 4.640 -0.059 0.000 0.225 4346 D C -0.770 175.650 176.300 0.201 0.000 1.121 4346 D CA 0.109 54.208 54.000 0.165 0.000 0.853 4346 D CB 1.508 42.391 40.800 0.137 0.000 1.043 4346 D HN 0.335 nan 8.370 nan 0.000 0.500 4347 L N 4.949 126.309 121.223 0.228 0.000 2.316 4347 L HA 0.436 4.740 4.340 -0.059 0.000 0.280 4347 L C -2.686 174.256 176.870 0.121 0.000 1.006 4347 L CA -1.831 53.144 54.840 0.226 0.000 0.836 4347 L CB 1.750 43.977 42.059 0.279 0.000 1.221 4347 L HN 0.002 nan 8.230 nan 0.000 0.418 4348 P HA 0.152 nan 4.420 nan 0.000 0.271 4348 P C -0.832 176.220 177.300 -0.414 0.000 1.218 4348 P CA -0.293 62.610 63.100 -0.329 0.000 0.780 4348 P CB 0.715 32.110 31.700 -0.508 0.000 0.901 4349 A N 3.154 125.893 122.820 -0.134 0.000 3.030 4349 A HA 0.114 4.398 4.320 -0.059 0.000 0.273 4349 A C -0.374 177.258 177.584 0.080 0.000 1.841 4349 A CA -0.027 52.041 52.037 0.051 0.000 1.479 4349 A CB -1.784 17.270 19.000 0.090 0.000 1.048 4349 A HN 0.355 nan 8.150 nan 0.000 0.612 4350 Y N 0.311 120.771 120.300 0.268 0.000 2.578 4350 Y HA 0.096 4.611 4.550 -0.059 0.000 0.339 4350 Y C 1.357 177.458 175.900 0.335 0.000 1.231 4350 Y CA 0.291 58.540 58.100 0.249 0.000 1.461 4350 Y CB 0.448 39.034 38.460 0.210 0.000 1.323 4350 Y HN 0.652 nan 8.280 nan 0.000 0.590 4351 E N 0.406 120.853 120.200 0.413 0.000 2.285 4351 E HA 0.010 4.325 4.350 -0.059 0.000 0.194 4351 E C 0.068 176.864 176.600 0.326 0.000 0.997 4351 E CA 0.806 57.403 56.400 0.329 0.000 0.845 4351 E CB 0.122 29.943 29.700 0.202 0.000 0.782 4351 E HN 0.474 nan 8.360 nan 0.000 0.491 4352 S N -1.705 114.044 115.700 0.082 0.000 2.579 4352 S HA 0.303 4.738 4.470 -0.059 0.000 0.272 4352 S C 0.277 174.311 174.600 -0.944 0.000 1.141 4352 S CA -0.940 57.002 58.200 -0.431 0.000 0.843 4352 S CB 0.569 63.650 63.200 -0.199 0.000 1.122 4352 S HN 0.005 nan 8.310 nan 0.000 0.468 4353 F N 2.067 120.977 119.950 -1.734 0.000 2.026 4353 F HA -0.038 4.453 4.527 -0.059 0.000 0.296 4353 F C 2.368 177.827 175.800 -0.569 0.000 1.133 4353 F CA 2.294 59.478 58.000 -1.361 0.000 1.188 4353 F CB -0.490 37.762 39.000 -1.246 0.000 0.968 4353 F HN 0.749 nan 8.300 nan 0.000 0.476 4354 E N 0.739 120.597 120.200 -0.570 0.000 2.147 4354 E HA -0.288 4.026 4.350 -0.059 0.000 0.199 4354 E C 2.234 178.591 176.600 -0.404 0.000 1.005 4354 E CA 1.500 57.604 56.400 -0.493 0.000 0.810 4354 E CB -0.508 29.060 29.700 -0.220 0.000 0.736 4354 E HN 0.523 nan 8.360 nan 0.000 0.460 4355 K N 0.542 120.736 120.400 -0.343 0.000 2.025 4355 K HA -0.115 4.170 4.320 -0.059 0.000 0.207 4355 K C 2.428 178.768 176.600 -0.434 0.000 1.049 4355 K CA 0.909 57.023 56.287 -0.288 0.000 0.933 4355 K CB -0.242 32.135 32.500 -0.206 0.000 0.714 4355 K HN 0.085 nan 8.250 nan 0.000 0.438 4356 L N 1.274 122.236 121.223 -0.436 0.000 1.970 4356 L HA -0.244 4.060 4.340 -0.059 0.000 0.212 4356 L C 2.747 179.434 176.870 -0.305 0.000 1.071 4356 L CA 1.604 56.240 54.840 -0.340 0.000 0.751 4356 L CB -0.429 41.683 42.059 0.088 0.000 0.889 4356 L HN 0.203 nan 8.230 nan 0.000 0.432 4357 R N -1.204 119.022 120.500 -0.457 0.000 2.115 4357 R HA -0.327 3.978 4.340 -0.059 0.000 0.239 4357 R C 2.461 178.668 176.300 -0.155 0.000 1.133 4357 R CA 2.318 58.191 56.100 -0.379 0.000 0.935 4357 R CB -0.681 29.207 30.300 -0.686 0.000 0.853 4357 R HN 0.590 nan 8.270 nan 0.000 0.433 4358 H N -0.246 118.655 119.070 -0.282 0.000 2.387 4358 H HA -0.138 4.382 4.556 -0.059 0.000 0.299 4358 H C 1.927 177.147 175.328 -0.180 0.000 1.099 4358 H CA 2.402 58.330 56.048 -0.199 0.000 1.315 4358 H CB -0.080 29.558 29.762 -0.206 0.000 1.380 4358 H HN 0.185 nan 8.280 nan 0.000 0.513 4359 M N -0.703 118.698 119.600 -0.332 0.000 2.288 4359 M HA 0.010 4.454 4.480 -0.059 0.000 0.266 4359 M C 2.148 178.337 176.300 -0.184 0.000 1.072 4359 M CA 0.768 55.855 55.300 -0.354 0.000 1.132 4359 M CB -0.114 32.175 32.600 -0.517 0.000 1.386 4359 M HN 0.394 nan 8.290 nan 0.000 0.432 4360 L N -0.557 120.621 121.223 -0.076 0.000 1.994 4360 L HA -0.241 4.063 4.340 -0.059 0.000 0.208 4360 L C 2.204 179.041 176.870 -0.055 0.000 1.071 4360 L CA 1.635 56.509 54.840 0.057 0.000 0.745 4360 L CB -0.486 41.690 42.059 0.195 0.000 0.892 4360 L HN 0.333 nan 8.230 nan 0.000 0.431 4361 L N -0.665 120.516 121.223 -0.069 0.000 2.043 4361 L HA -0.325 3.979 4.340 -0.059 0.000 0.212 4361 L C 2.553 179.258 176.870 -0.275 0.000 1.075 4361 L CA 1.151 55.854 54.840 -0.229 0.000 0.752 4361 L CB -0.320 41.617 42.059 -0.203 0.000 0.891 4361 L HN 0.282 nan 8.230 nan 0.000 0.432 4362 L N -0.452 120.596 121.223 -0.293 0.000 2.012 4362 L HA -0.212 4.093 4.340 -0.059 0.000 0.210 4362 L C 2.705 179.421 176.870 -0.257 0.000 1.073 4362 L CA 2.147 56.823 54.840 -0.273 0.000 0.748 4362 L CB -1.262 40.612 42.059 -0.307 0.000 0.891 4362 L HN 0.226 nan 8.230 nan 0.000 0.431 4363 A N -0.923 121.721 122.820 -0.293 0.000 2.070 4363 A HA -0.143 4.142 4.320 -0.059 0.000 0.220 4363 A C 1.969 179.071 177.584 -0.804 0.000 1.159 4363 A CA 1.154 52.924 52.037 -0.445 0.000 0.656 4363 A CB -0.663 18.094 19.000 -0.404 0.000 0.800 4363 A HN 0.347 nan 8.150 nan 0.000 0.453 4364 I N -0.279 119.929 120.570 -0.604 0.000 3.428 4364 I HA -0.119 4.015 4.170 -0.059 0.000 0.286 4364 I C 2.039 177.990 176.117 -0.276 0.000 1.287 4364 I CA 1.018 62.013 61.300 -0.509 0.000 1.396 4364 I CB -1.086 36.719 38.000 -0.325 0.000 1.062 4364 I HN 0.632 nan 8.210 nan 0.000 0.471 4365 Q N 0.277 119.942 119.800 -0.226 0.000 2.462 4365 Q HA 0.269 4.574 4.340 -0.059 0.000 0.194 4365 Q C 0.973 176.926 176.000 -0.079 0.000 0.694 4365 Q CA 0.299 56.027 55.803 -0.125 0.000 0.873 4365 Q CB 0.194 28.861 28.738 -0.118 0.000 1.261 4365 Q HN 0.284 nan 8.270 nan 0.000 0.531 4366 E N 0.000 120.149 120.200 -0.084 0.000 2.725 4366 E HA 0.000 4.315 4.350 -0.059 0.000 0.291 4366 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 4366 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 4366 E HN 0.000 nan 8.360 nan 0.000 0.440