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 1k8g_1_B DATA FIRST_RESID 36 DATA SEQUENCE YEYVELAKAS LTSAQPQHFY AVVIDATFPY KTNQERYICS LKIVDPTLYL DATA SEQUENCE KQQXXXXXXS DYATLVLYAK RFEDLPIIHR AGDIIRVHRA TLRLYNGQRQ DATA SEQUENCE FNANVFYSSS WALFSTDKRS VTQEINNQDA VSDTTPFSFS SKHATIEKNE DATA SEQUENCE ISILQNLRKW ANQYFSSYSV ISSDMYTALN KAQAQKGDFD VVAKILQVHE DATA SEQUENCE LDEYTNELKL KDASGQVFYT LSLKLKFPHV RTGEVVRIRS ATYDETSTQK DATA SEQUENCE KVLILSHYSN IITFIQSSKL AKELRAKIQD D 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.794 175.900 -0.177 0.000 1.272 36 Y CA 0.000 57.988 58.100 -0.187 0.000 1.940 36 Y CB 0.000 38.233 38.460 -0.378 0.000 1.050 37 E N 2.831 123.028 120.200 -0.005 0.000 2.102 37 E HA 0.323 4.673 4.350 0.000 0.000 0.263 37 E C -1.804 174.711 176.600 -0.142 0.000 0.894 37 E CA -0.782 55.588 56.400 -0.050 0.000 0.746 37 E CB 1.101 30.774 29.700 -0.045 0.000 1.129 37 E HN 0.575 nan 8.360 nan 0.000 0.416 38 Y N 1.659 122.094 120.300 0.225 0.000 2.320 38 Y HA 0.317 4.867 4.550 0.000 0.000 0.334 38 Y C 0.516 176.512 175.900 0.161 0.000 1.055 38 Y CA -0.810 57.437 58.100 0.245 0.000 1.143 38 Y CB 1.605 40.232 38.460 0.279 0.000 1.193 38 Y HN 0.276 nan 8.280 nan 0.000 0.477 39 V N 2.293 122.385 119.914 0.297 0.000 2.966 39 V HA 0.322 4.442 4.120 0.000 0.000 0.317 39 V C -0.147 176.045 176.094 0.165 0.000 1.070 39 V CA -1.378 61.035 62.300 0.188 0.000 1.008 39 V CB 1.645 33.564 31.823 0.159 0.000 1.070 39 V HN 0.681 nan 8.190 nan 0.000 0.457 40 E N 0.948 121.196 120.200 0.079 0.000 2.266 40 E HA 0.332 4.682 4.350 0.000 0.000 0.277 40 E C 0.740 177.334 176.600 -0.010 0.000 1.018 40 E CA -0.454 55.951 56.400 0.009 0.000 0.840 40 E CB 1.486 31.171 29.700 -0.025 0.000 1.082 40 E HN 0.501 nan 8.360 nan 0.000 0.395 41 L N 1.630 122.792 121.223 -0.102 0.000 2.151 41 L HA -0.308 4.032 4.340 0.000 0.000 0.215 41 L C 1.953 178.889 176.870 0.110 0.000 1.084 41 L CA 1.596 56.392 54.840 -0.073 0.000 0.764 41 L CB -0.426 41.548 42.059 -0.142 0.000 0.891 41 L HN 0.614 nan 8.230 nan 0.000 0.435 42 A N -1.493 121.348 122.820 0.035 0.000 2.195 42 A HA 0.010 4.330 4.320 0.000 0.000 0.210 42 A C 1.954 179.558 177.584 0.034 0.000 1.165 42 A CA 0.272 52.327 52.037 0.030 0.000 0.806 42 A CB 0.080 19.073 19.000 -0.012 0.000 0.847 42 A HN 0.134 nan 8.150 nan 0.000 0.482 43 K N 0.404 120.830 120.400 0.044 0.000 2.367 43 K HA 0.324 4.644 4.320 0.000 0.000 0.194 43 K C 0.795 177.436 176.600 0.067 0.000 1.027 43 K CA 0.581 56.893 56.287 0.042 0.000 1.075 43 K CB -0.326 32.194 32.500 0.032 0.000 0.845 43 K HN 0.390 nan 8.250 nan 0.000 0.529 44 A N 1.572 124.461 122.820 0.116 0.000 2.466 44 A HA 0.132 4.452 4.320 0.000 0.000 0.238 44 A C 0.292 177.923 177.584 0.079 0.000 1.074 44 A CA 0.029 52.155 52.037 0.148 0.000 0.774 44 A CB 0.311 19.501 19.000 0.318 0.000 1.015 44 A HN 0.132 nan 8.150 nan 0.000 0.498 45 S N 0.611 116.349 115.700 0.064 0.000 2.525 45 S HA 0.431 4.901 4.470 0.000 0.000 0.278 45 S C 0.589 175.195 174.600 0.010 0.000 1.234 45 S CA -0.696 57.521 58.200 0.029 0.000 1.058 45 S CB 0.179 63.394 63.200 0.026 0.000 0.983 45 S HN 0.538 nan 8.310 nan 0.000 0.495 46 L N 4.820 126.038 121.223 -0.008 0.000 2.667 46 L HA 0.133 4.473 4.340 0.000 0.000 0.232 46 L C 2.113 178.979 176.870 -0.007 0.000 1.138 46 L CA 0.571 55.398 54.840 -0.022 0.000 0.921 46 L CB -1.023 41.016 42.059 -0.034 0.000 1.180 46 L HN 0.902 nan 8.230 nan 0.000 0.487 47 T N -3.223 111.332 114.554 0.001 0.000 3.053 47 T HA 0.004 4.354 4.350 0.000 0.000 0.236 47 T C 1.080 175.785 174.700 0.008 0.000 0.996 47 T CA 0.448 62.550 62.100 0.004 0.000 1.185 47 T CB -0.051 68.819 68.868 0.003 0.000 0.892 47 T HN 0.223 nan 8.240 nan 0.000 0.432 48 S N 1.567 117.274 115.700 0.012 0.000 2.411 48 S HA 0.688 5.158 4.470 0.000 0.000 0.304 48 S C 1.431 176.045 174.600 0.022 0.000 1.098 48 S CA -0.189 58.020 58.200 0.014 0.000 1.068 48 S CB 0.787 63.995 63.200 0.012 0.000 1.032 48 S HN 0.672 nan 8.310 nan 0.000 0.511 49 A N 2.879 125.713 122.820 0.023 0.000 2.214 49 A HA -0.122 4.198 4.320 0.000 0.000 0.221 49 A C 1.400 179.011 177.584 0.045 0.000 1.167 49 A CA 0.992 53.048 52.037 0.032 0.000 0.670 49 A CB -0.618 18.399 19.000 0.029 0.000 0.797 49 A HN 0.844 nan 8.150 nan 0.000 0.477 50 Q N -0.191 119.631 119.800 0.038 0.000 2.326 50 Q HA 0.083 4.423 4.340 0.000 0.000 0.314 50 Q C -2.363 173.670 176.000 0.055 0.000 1.091 50 Q CA -1.142 54.685 55.803 0.040 0.000 0.974 50 Q CB -0.594 28.154 28.738 0.018 0.000 1.220 50 Q HN 0.223 nan 8.270 nan 0.000 0.398 51 P HA -0.013 nan 4.420 nan 0.000 0.261 51 P C -0.511 176.798 177.300 0.014 0.000 1.203 51 P CA 0.561 63.724 63.100 0.104 0.000 0.767 51 P CB 0.403 32.189 31.700 0.144 0.000 0.785 52 Q N 2.150 121.995 119.800 0.075 0.000 2.241 52 Q HA 0.422 4.763 4.340 0.000 0.000 0.262 52 Q C -0.157 175.905 176.000 0.103 0.000 1.014 52 Q CA -0.810 54.968 55.803 -0.041 0.000 0.885 52 Q CB 1.412 30.243 28.738 0.154 0.000 1.311 52 Q HN 0.555 nan 8.270 nan 0.000 0.461 53 H N 0.212 119.371 119.070 0.147 0.000 2.771 53 H HA 0.697 5.253 4.556 0.000 0.000 0.367 53 H C -0.746 174.782 175.328 0.334 0.000 1.172 53 H CA -0.804 55.303 56.048 0.098 0.000 1.186 53 H CB 1.206 30.885 29.762 -0.138 0.000 1.790 53 H HN 0.638 nan 8.280 nan 0.000 0.556 54 F N -1.314 118.927 119.950 0.485 0.000 2.900 54 F HA 0.548 5.075 4.527 0.000 0.000 0.321 54 F C -2.464 173.513 175.800 0.295 0.000 1.160 54 F CA -1.247 56.986 58.000 0.389 0.000 0.890 54 F CB 1.005 40.027 39.000 0.036 0.000 1.334 54 F HN 0.297 nan 8.300 nan 0.000 0.459 55 Y N 1.015 121.559 120.300 0.407 0.000 2.462 55 Y HA 0.870 5.420 4.550 0.000 0.000 0.346 55 Y C -0.104 175.964 175.900 0.280 0.000 0.976 55 Y CA -0.410 57.793 58.100 0.172 0.000 1.044 55 Y CB 2.176 40.592 38.460 -0.074 0.000 1.230 55 Y HN 1.088 nan 8.280 nan 0.000 0.455 56 A N 1.552 124.594 122.820 0.370 0.000 2.593 56 A HA 0.817 5.137 4.320 0.000 0.000 0.290 56 A C -2.000 175.732 177.584 0.247 0.000 1.126 56 A CA -0.748 51.446 52.037 0.262 0.000 0.695 56 A CB 1.113 20.247 19.000 0.223 0.000 1.290 56 A HN 0.395 nan 8.150 nan 0.000 0.414 57 V N 1.059 121.135 119.914 0.270 0.000 2.394 57 V HA 0.393 4.513 4.120 0.000 0.000 0.282 57 V C -0.122 176.132 176.094 0.266 0.000 1.031 57 V CA -0.542 61.939 62.300 0.301 0.000 0.881 57 V CB 1.335 33.434 31.823 0.461 0.000 0.982 57 V HN 0.616 nan 8.190 nan 0.000 0.451 58 V N 6.840 126.870 119.914 0.194 0.000 2.455 58 V HA 0.219 4.339 4.120 0.000 0.000 0.273 58 V C 1.001 177.217 176.094 0.204 0.000 1.045 58 V CA 0.224 62.613 62.300 0.149 0.000 0.976 58 V CB 1.090 32.951 31.823 0.064 0.000 0.993 58 V HN 0.901 nan 8.190 nan 0.000 0.475 59 I N 0.427 121.122 120.570 0.209 0.000 4.181 59 I HA 0.569 4.739 4.170 0.000 0.000 0.331 59 I C 0.253 176.436 176.117 0.110 0.000 1.312 59 I CA 0.244 61.704 61.300 0.268 0.000 1.146 59 I CB 0.803 38.969 38.000 0.276 0.000 1.074 59 I HN 0.614 nan 8.210 nan 0.000 0.402 60 D N 0.931 121.350 120.400 0.032 0.000 2.706 60 D HA 0.746 5.386 4.640 0.000 0.000 0.227 60 D C -1.494 174.798 176.300 -0.014 0.000 1.233 60 D CA -0.037 53.955 54.000 -0.013 0.000 0.768 60 D CB 2.295 43.061 40.800 -0.056 0.000 1.490 60 D HN 0.395 nan 8.370 nan 0.000 0.458 61 A N 0.985 123.807 122.820 0.003 0.000 2.605 61 A HA 0.712 5.032 4.320 0.000 0.000 0.294 61 A C -0.426 177.205 177.584 0.078 0.000 1.062 61 A CA -0.336 51.710 52.037 0.015 0.000 0.682 61 A CB 1.095 20.078 19.000 -0.028 0.000 1.278 61 A HN 0.680 nan 8.150 nan 0.000 0.410 62 T N -1.118 113.502 114.554 0.109 0.000 2.902 62 T HA 0.659 5.009 4.350 0.000 0.000 0.280 62 T C -0.038 174.830 174.700 0.281 0.000 0.992 62 T CA -0.335 61.900 62.100 0.226 0.000 1.015 62 T CB 0.547 69.582 68.868 0.279 0.000 1.044 62 T HN 0.679 nan 8.240 nan 0.000 0.520 63 F N 2.361 122.458 119.950 0.245 0.000 2.410 63 F HA 0.419 4.946 4.527 0.000 0.000 0.334 63 F C -2.096 173.867 175.800 0.272 0.000 1.134 63 F CA -2.012 56.132 58.000 0.239 0.000 1.227 63 F CB 0.579 39.759 39.000 0.301 0.000 1.194 63 F HN 0.406 nan 8.300 nan 0.000 0.571 64 P HA 0.118 nan 4.420 nan 0.000 0.271 64 P C -1.824 175.799 177.300 0.539 0.000 1.216 64 P CA 0.538 63.645 63.100 0.013 0.000 0.771 64 P CB 0.196 31.605 31.700 -0.484 0.000 0.864 65 Y N -0.064 120.496 120.300 0.432 0.000 2.597 65 Y HA 0.582 5.132 4.550 0.000 0.000 0.340 65 Y C -0.375 175.844 175.900 0.532 0.000 1.097 65 Y CA -1.786 56.640 58.100 0.543 0.000 1.037 65 Y CB 1.131 39.790 38.460 0.331 0.000 1.305 65 Y HN 0.125 nan 8.280 nan 0.000 0.463 66 K N 0.383 121.187 120.400 0.673 0.000 2.219 66 K HA 0.390 4.710 4.320 0.000 0.000 0.258 66 K C 0.215 176.993 176.600 0.296 0.000 1.008 66 K CA 0.782 57.189 56.287 0.200 0.000 0.928 66 K CB 0.896 33.477 32.500 0.135 0.000 0.983 66 K HN 1.057 nan 8.250 nan 0.000 0.484 67 T N -0.447 114.133 114.554 0.044 0.000 3.361 67 T HA 0.157 4.507 4.350 0.000 0.000 0.241 67 T C 0.656 175.388 174.700 0.054 0.000 0.998 67 T CA -0.288 61.886 62.100 0.124 0.000 1.215 67 T CB -0.170 68.734 68.868 0.060 0.000 1.196 67 T HN 0.504 nan 8.240 nan 0.000 0.376 68 N N 0.014 118.694 118.700 -0.034 0.000 3.294 68 N HA 0.372 5.112 4.740 0.000 0.000 0.355 68 N C 0.478 175.935 175.510 -0.088 0.000 1.497 68 N CA -0.602 52.426 53.050 -0.035 0.000 0.707 68 N CB 1.327 39.804 38.487 -0.017 0.000 1.732 68 N HN 0.266 nan 8.380 nan 0.000 0.640 69 Q N 0.086 119.852 119.800 -0.057 0.000 2.541 69 Q HA 0.006 4.346 4.340 0.000 0.000 0.215 69 Q C -0.294 175.675 176.000 -0.052 0.000 0.977 69 Q CA 0.986 56.760 55.803 -0.048 0.000 0.934 69 Q CB 0.202 28.929 28.738 -0.019 0.000 0.988 69 Q HN 0.467 nan 8.270 nan 0.000 0.521 70 E N -0.149 119.998 120.200 -0.088 0.000 3.279 70 E HA 0.050 4.400 4.350 0.000 0.000 0.132 70 E C -1.268 175.303 176.600 -0.048 0.000 0.907 70 E CA -0.093 56.292 56.400 -0.024 0.000 1.491 70 E CB 0.602 30.317 29.700 0.026 0.000 1.021 70 E HN -0.042 nan 8.360 nan 0.000 0.390 71 R N 0.442 120.810 120.500 -0.220 0.000 2.538 71 R HA 0.439 4.779 4.340 0.000 0.000 0.292 71 R C -1.285 174.798 176.300 -0.360 0.000 1.008 71 R CA -0.574 55.439 56.100 -0.145 0.000 0.896 71 R CB 0.616 30.876 30.300 -0.067 0.000 1.187 71 R HN 0.011 nan 8.270 nan 0.000 0.440 72 Y N 1.317 121.638 120.300 0.035 0.000 2.598 72 Y HA 0.675 5.226 4.550 0.000 0.000 0.340 72 Y C 0.590 176.369 175.900 -0.202 0.000 1.038 72 Y CA -0.885 57.180 58.100 -0.058 0.000 1.100 72 Y CB 2.065 40.523 38.460 -0.004 0.000 1.281 72 Y HN 0.355 nan 8.280 nan 0.000 0.488 73 I N 0.471 120.847 120.570 -0.323 0.000 3.074 73 I HA 0.552 4.722 4.170 0.000 0.000 0.310 73 I C -1.485 174.314 176.117 -0.530 0.000 1.153 73 I CA -0.897 60.087 61.300 -0.528 0.000 0.993 73 I CB 2.583 40.189 38.000 -0.656 0.000 1.237 73 I HN 0.606 nan 8.210 nan 0.000 0.443 74 C N 2.624 121.688 119.300 -0.393 0.000 2.928 74 C HA 0.474 4.934 4.460 0.000 0.000 0.396 74 C C -0.590 174.295 174.990 -0.175 0.000 1.052 74 C CA -0.375 58.505 59.018 -0.231 0.000 1.251 74 C CB 0.592 28.161 27.740 -0.286 0.000 1.684 74 C HN 0.787 nan 8.230 nan 0.000 0.501 75 S N 5.911 121.580 115.700 -0.050 0.000 2.462 75 S HA 0.863 5.333 4.470 0.000 0.000 0.294 75 S C -0.627 173.970 174.600 -0.005 0.000 1.144 75 S CA -0.418 57.767 58.200 -0.025 0.000 1.088 75 S CB 0.378 63.592 63.200 0.024 0.000 1.009 75 S HN 0.729 nan 8.310 nan 0.000 0.484 76 L N 3.607 124.832 121.223 0.003 0.000 2.309 76 L HA 0.650 4.990 4.340 0.000 0.000 0.261 76 L C -0.435 176.457 176.870 0.036 0.000 1.021 76 L CA -1.086 53.759 54.840 0.008 0.000 0.823 76 L CB 1.995 44.054 42.059 -0.001 0.000 1.366 76 L HN 0.491 nan 8.230 nan 0.000 0.423 77 K N 2.880 123.276 120.400 -0.007 0.000 2.425 77 K HA 0.573 4.893 4.320 0.000 0.000 0.259 77 K C -0.992 175.642 176.600 0.056 0.000 0.978 77 K CA -0.346 55.904 56.287 -0.060 0.000 0.883 77 K CB 1.910 34.151 32.500 -0.430 0.000 1.110 77 K HN 0.483 nan 8.250 nan 0.000 0.436 78 I N 0.164 120.828 120.570 0.158 0.000 2.648 78 I HA 0.716 4.886 4.170 0.000 0.000 0.304 78 I C -0.095 176.161 176.117 0.231 0.000 1.009 78 I CA -1.164 60.244 61.300 0.179 0.000 1.114 78 I CB 1.660 39.733 38.000 0.122 0.000 1.293 78 I HN 0.262 nan 8.210 nan 0.000 0.449 79 V N 0.697 120.760 119.914 0.248 0.000 3.181 79 V HA 0.837 4.957 4.120 0.000 0.000 0.308 79 V C -1.561 174.634 176.094 0.169 0.000 1.214 79 V CA -0.390 62.067 62.300 0.262 0.000 1.053 79 V CB 1.995 34.070 31.823 0.421 0.000 1.069 79 V HN 1.118 nan 8.190 nan 0.000 0.441 80 D N -0.400 119.964 120.400 -0.060 0.000 2.713 80 D HA 0.470 5.110 4.640 0.000 0.000 0.306 80 D C -2.786 172.822 176.300 -1.154 0.000 1.299 80 D CA -1.271 52.416 54.000 -0.522 0.000 0.823 80 D CB 0.988 41.626 40.800 -0.271 0.000 1.353 80 D HN 0.289 nan 8.370 nan 0.000 0.447 81 P HA -0.057 nan 4.420 nan 0.000 0.220 81 P C 1.056 178.132 177.300 -0.374 0.000 1.144 81 P CA 2.504 64.803 63.100 -1.334 0.000 0.800 81 P CB 0.057 31.163 31.700 -0.991 0.000 0.772 82 T N -5.417 109.000 114.554 -0.228 0.000 3.054 82 T HA 0.274 4.624 4.350 0.000 0.000 0.255 82 T C 0.181 174.849 174.700 -0.053 0.000 1.035 82 T CA -0.164 61.895 62.100 -0.068 0.000 0.941 82 T CB -0.184 68.635 68.868 -0.081 0.000 1.026 82 T HN -0.132 nan 8.240 nan 0.000 0.533 83 L N 2.356 123.580 121.223 0.000 0.000 2.617 83 L HA 0.562 4.902 4.340 0.000 0.000 0.259 83 L C -1.375 175.581 176.870 0.142 0.000 0.995 83 L CA -1.042 53.792 54.840 -0.009 0.000 0.899 83 L CB 0.898 42.962 42.059 0.009 0.000 1.181 83 L HN 0.444 nan 8.230 nan 0.000 0.437 84 Y N 2.573 122.869 120.300 -0.006 0.000 3.008 84 Y HA 0.657 5.207 4.550 0.000 0.000 0.306 84 Y C -1.487 174.484 175.900 0.119 0.000 1.643 84 Y CA -1.667 56.459 58.100 0.043 0.000 1.087 84 Y CB 0.669 38.993 38.460 -0.227 0.000 1.760 84 Y HN 0.245 nan 8.280 nan 0.000 0.438 85 L N 2.622 124.070 121.223 0.376 0.000 2.283 85 L HA 0.477 4.817 4.340 0.000 0.000 0.287 85 L C -0.794 176.233 176.870 0.262 0.000 1.073 85 L CA -0.196 54.818 54.840 0.290 0.000 0.822 85 L CB -0.169 42.164 42.059 0.456 0.000 1.186 85 L HN 0.669 nan 8.230 nan 0.000 0.436 86 K N 2.954 123.346 120.400 -0.014 0.000 2.450 86 K HA 0.492 4.812 4.320 0.000 0.000 0.248 86 K C -0.787 175.859 176.600 0.077 0.000 1.056 86 K CA -0.876 55.413 56.287 0.003 0.000 0.974 86 K CB 1.015 33.389 32.500 -0.211 0.000 1.334 86 K HN 0.715 nan 8.250 nan 0.000 0.516 87 Q N 0.954 120.796 119.800 0.070 0.000 2.214 87 Q HA 0.224 4.564 4.340 0.000 0.000 0.251 87 Q C -0.855 175.158 176.000 0.022 0.000 0.936 87 Q CA -0.812 55.026 55.803 0.057 0.000 0.894 87 Q CB 1.535 30.313 28.738 0.066 0.000 1.252 87 Q HN 0.603 nan 8.270 nan 0.000 0.448 96 D N 1.401 121.674 120.400 -0.212 0.000 2.363 96 D HA 0.259 4.899 4.640 0.000 0.000 0.220 96 D C 0.338 176.700 176.300 0.104 0.000 0.994 96 D CA 1.219 55.202 54.000 -0.028 0.000 0.890 96 D CB -0.010 40.854 40.800 0.107 0.000 0.906 96 D HN 0.824 nan 8.370 nan 0.000 0.530 97 Y N -2.555 117.809 120.300 0.107 0.000 2.750 97 Y HA 0.689 5.239 4.550 0.000 0.000 0.335 97 Y C -1.504 174.465 175.900 0.115 0.000 1.252 97 Y CA -2.314 55.864 58.100 0.131 0.000 1.064 97 Y CB 0.560 39.117 38.460 0.163 0.000 1.321 97 Y HN -0.216 nan 8.280 nan 0.000 0.451 98 A N 0.463 123.543 122.820 0.433 0.000 2.330 98 A HA 0.837 5.157 4.320 0.000 0.000 0.329 98 A C -0.764 177.081 177.584 0.435 0.000 1.135 98 A CA -0.730 51.522 52.037 0.358 0.000 0.817 98 A CB 1.245 20.455 19.000 0.350 0.000 1.269 98 A HN 0.757 nan 8.150 nan 0.000 0.469 99 T N 0.889 115.662 114.554 0.364 0.000 2.859 99 T HA 0.549 4.899 4.350 0.000 0.000 0.281 99 T C -1.155 173.731 174.700 0.310 0.000 1.005 99 T CA -0.085 62.199 62.100 0.308 0.000 1.025 99 T CB 0.919 69.956 68.868 0.282 0.000 0.977 99 T HN 0.698 nan 8.240 nan 0.000 0.458 100 L N 4.590 125.955 121.223 0.237 0.000 2.406 100 L HA 0.652 4.992 4.340 0.000 0.000 0.270 100 L C -1.364 175.571 176.870 0.108 0.000 0.982 100 L CA -0.561 54.427 54.840 0.247 0.000 0.843 100 L CB 1.399 43.615 42.059 0.262 0.000 1.225 100 L HN 0.401 nan 8.230 nan 0.000 0.412 101 V N 6.541 126.505 119.914 0.083 0.000 2.328 101 V HA 0.416 4.536 4.120 0.000 0.000 0.278 101 V C 0.093 176.081 176.094 -0.175 0.000 1.021 101 V CA -0.423 61.812 62.300 -0.110 0.000 0.838 101 V CB 1.127 32.856 31.823 -0.157 0.000 0.999 101 V HN 0.609 nan 8.190 nan 0.000 0.447 102 L N 6.027 127.095 121.223 -0.259 0.000 2.264 102 L HA 0.544 4.884 4.340 0.000 0.000 0.289 102 L C -0.706 175.985 176.870 -0.298 0.000 1.044 102 L CA -0.396 54.340 54.840 -0.173 0.000 0.807 102 L CB 0.703 42.659 42.059 -0.171 0.000 1.192 102 L HN 0.502 nan 8.230 nan 0.000 0.425 103 Y N 2.020 122.311 120.300 -0.014 0.000 2.453 103 Y HA 0.815 5.365 4.550 0.000 0.000 0.326 103 Y C 0.430 176.349 175.900 0.032 0.000 1.186 103 Y CA -0.510 57.583 58.100 -0.012 0.000 1.200 103 Y CB 1.951 40.396 38.460 -0.025 0.000 1.247 103 Y HN 0.664 nan 8.280 nan 0.000 0.482 104 A N 0.956 123.923 122.820 0.245 0.000 2.515 104 A HA 0.503 4.823 4.320 0.000 0.000 0.292 104 A C -0.439 177.343 177.584 0.331 0.000 1.065 104 A CA -0.913 51.279 52.037 0.259 0.000 0.641 104 A CB 1.191 20.305 19.000 0.190 0.000 1.306 104 A HN 0.726 nan 8.150 nan 0.000 0.441 105 K N -0.597 120.042 120.400 0.398 0.000 2.365 105 K HA 0.172 4.492 4.320 0.000 0.000 0.195 105 K C -0.023 176.897 176.600 0.534 0.000 1.079 105 K CA 0.491 57.015 56.287 0.395 0.000 0.979 105 K CB 0.436 33.168 32.500 0.387 0.000 0.929 105 K HN 0.552 nan 8.250 nan 0.000 0.523 106 R N 0.431 121.144 120.500 0.356 0.000 2.437 106 R HA 0.156 4.496 4.340 0.000 0.000 0.310 106 R C 0.279 176.365 176.300 -0.357 0.000 0.955 106 R CA -0.358 55.828 56.100 0.143 0.000 0.851 106 R CB 0.861 31.223 30.300 0.103 0.000 1.161 106 R HN -0.019 nan 8.270 nan 0.000 0.446 107 F N 3.861 123.020 119.950 -1.318 0.000 2.141 107 F HA -0.305 4.222 4.527 0.000 0.000 0.300 107 F C 1.829 177.331 175.800 -0.497 0.000 1.079 107 F CA 2.334 59.517 58.000 -1.361 0.000 1.264 107 F CB 0.223 38.650 39.000 -0.956 0.000 1.011 107 F HN 0.662 nan 8.300 nan 0.000 0.487 108 E N -1.057 118.966 120.200 -0.296 0.000 2.265 108 E HA -0.207 4.144 4.350 0.000 0.000 0.196 108 E C 1.069 177.539 176.600 -0.217 0.000 0.996 108 E CA 1.269 57.527 56.400 -0.236 0.000 0.832 108 E CB -0.603 29.066 29.700 -0.052 0.000 0.756 108 E HN 0.421 nan 8.360 nan 0.000 0.491 109 D N 0.773 121.071 120.400 -0.171 0.000 2.336 109 D HA 0.123 4.763 4.640 0.000 0.000 0.229 109 D C 0.264 176.660 176.300 0.160 0.000 1.061 109 D CA 0.432 54.427 54.000 -0.008 0.000 0.875 109 D CB 0.200 41.010 40.800 0.016 0.000 0.904 109 D HN 0.236 nan 8.370 nan 0.000 0.525 110 L N 0.610 121.749 121.223 -0.140 0.000 2.322 110 L HA 0.426 4.766 4.340 0.000 0.000 0.269 110 L C -2.372 174.094 176.870 -0.673 0.000 1.012 110 L CA -2.136 52.500 54.840 -0.340 0.000 0.815 110 L CB 1.782 43.570 42.059 -0.453 0.000 1.295 110 L HN -0.348 nan 8.230 nan 0.000 0.438 111 P HA 0.330 nan 4.420 nan 0.000 0.282 111 P C -0.939 175.865 177.300 -0.826 0.000 1.249 111 P CA -0.165 62.109 63.100 -1.376 0.000 0.806 111 P CB 0.849 31.564 31.700 -1.641 0.000 0.984 112 I N 3.242 123.397 120.570 -0.693 0.000 2.390 112 I HA 0.264 4.434 4.170 0.000 0.000 0.283 112 I C -0.321 175.446 176.117 -0.583 0.000 1.016 112 I CA -0.662 60.208 61.300 -0.717 0.000 1.151 112 I CB 0.752 38.293 38.000 -0.764 0.000 1.293 112 I HN 0.128 nan 8.210 nan 0.000 0.458 113 I N 6.382 126.704 120.570 -0.413 0.000 2.312 113 I HA 0.138 4.308 4.170 0.000 0.000 0.291 113 I C 1.043 177.082 176.117 -0.130 0.000 1.031 113 I CA 0.141 61.298 61.300 -0.238 0.000 1.293 113 I CB 0.401 38.318 38.000 -0.139 0.000 1.403 113 I HN 0.469 nan 8.210 nan 0.000 0.484 114 H N 4.900 123.897 119.070 -0.121 0.000 2.639 114 H HA 0.324 4.880 4.556 0.000 0.000 0.267 114 H C 0.509 175.770 175.328 -0.113 0.000 0.958 114 H CA 0.282 56.204 56.048 -0.211 0.000 1.221 114 H CB 0.433 29.867 29.762 -0.546 0.000 1.446 114 H HN 0.406 nan 8.280 nan 0.000 0.512 115 R N 0.662 121.168 120.500 0.009 0.000 2.575 115 R HA 0.584 4.924 4.340 0.000 0.000 0.293 115 R C -1.067 175.181 176.300 -0.086 0.000 0.983 115 R CA -0.671 55.399 56.100 -0.049 0.000 0.887 115 R CB 1.574 31.851 30.300 -0.039 0.000 1.184 115 R HN 0.094 nan 8.270 nan 0.000 0.445 116 A N 1.951 124.667 122.820 -0.174 0.000 2.409 116 A HA 0.530 4.850 4.320 0.000 0.000 0.262 116 A C 1.014 178.516 177.584 -0.138 0.000 1.113 116 A CA 0.634 52.635 52.037 -0.061 0.000 0.790 116 A CB 0.567 19.539 19.000 -0.046 0.000 1.046 116 A HN 1.088 nan 8.150 nan 0.000 0.496 117 G N 1.951 110.647 108.800 -0.174 0.000 2.255 117 G HA2 -0.140 3.820 3.960 0.000 0.000 0.196 117 G HA3 -0.140 3.820 3.960 0.000 0.000 0.196 117 G C -0.057 174.721 174.900 -0.203 0.000 0.998 117 G CA 0.130 44.873 45.100 -0.595 0.000 0.656 117 G HN 0.709 nan 8.290 nan 0.000 0.490 118 D N 0.254 120.629 120.400 -0.041 0.000 2.398 118 D HA 0.578 5.219 4.640 0.000 0.000 0.247 118 D C 0.781 177.153 176.300 0.120 0.000 1.227 118 D CA 0.190 54.237 54.000 0.078 0.000 0.980 118 D CB 1.101 42.005 40.800 0.173 0.000 1.106 118 D HN 0.299 nan 8.370 nan 0.000 0.493 119 I N 0.822 121.496 120.570 0.174 0.000 2.562 119 I HA 0.420 4.590 4.170 0.000 0.000 0.301 119 I C -0.043 176.161 176.117 0.146 0.000 1.003 119 I CA -0.719 60.699 61.300 0.196 0.000 1.127 119 I CB 2.041 40.199 38.000 0.264 0.000 1.304 119 I HN 0.098 nan 8.210 nan 0.000 0.446 120 I N 4.940 125.570 120.570 0.100 0.000 2.647 120 I HA 0.555 4.725 4.170 0.000 0.000 0.295 120 I C -1.239 174.786 176.117 -0.154 0.000 1.078 120 I CA -0.791 60.498 61.300 -0.018 0.000 1.048 120 I CB 1.844 39.823 38.000 -0.035 0.000 1.239 120 I HN 0.685 nan 8.210 nan 0.000 0.421 121 R N 6.776 127.067 120.500 -0.347 0.000 2.502 121 R HA 0.666 5.006 4.340 0.000 0.000 0.300 121 R C -1.867 174.074 176.300 -0.598 0.000 0.984 121 R CA -0.630 55.052 56.100 -0.697 0.000 0.882 121 R CB 1.460 30.921 30.300 -1.399 0.000 1.180 121 R HN 0.370 nan 8.270 nan 0.000 0.444 122 V N 0.062 119.537 119.914 -0.733 0.000 2.667 122 V HA 0.654 4.774 4.120 0.000 0.000 0.308 122 V C -0.755 175.075 176.094 -0.440 0.000 1.048 122 V CA -0.573 61.381 62.300 -0.576 0.000 0.928 122 V CB 1.632 33.133 31.823 -0.536 0.000 1.004 122 V HN 0.947 nan 8.190 nan 0.000 0.444 123 H N 2.157 121.075 119.070 -0.253 0.000 2.621 123 H HA 0.711 5.267 4.556 0.000 0.000 0.360 123 H C -0.226 175.087 175.328 -0.025 0.000 1.163 123 H CA -1.020 54.867 56.048 -0.269 0.000 1.194 123 H CB 1.250 30.733 29.762 -0.465 0.000 1.649 123 H HN 0.783 nan 8.280 nan 0.000 0.532 124 R N 0.171 120.877 120.500 0.344 0.000 3.127 124 R HA -0.168 4.172 4.340 0.000 0.000 0.247 124 R C -1.258 175.184 176.300 0.236 0.000 0.896 124 R CA 0.425 56.707 56.100 0.304 0.000 0.624 124 R CB -1.447 28.969 30.300 0.193 0.000 1.154 124 R HN 0.599 nan 8.270 nan 0.000 0.474 125 A N 0.443 123.429 122.820 0.277 0.000 2.292 125 A HA 0.652 4.972 4.320 0.000 0.000 0.319 125 A C 0.219 177.993 177.584 0.317 0.000 1.206 125 A CA -0.324 51.892 52.037 0.298 0.000 0.835 125 A CB 1.127 20.352 19.000 0.376 0.000 1.164 125 A HN 0.207 nan 8.150 nan 0.000 0.505 126 T N 2.333 117.049 114.554 0.269 0.000 2.882 126 T HA 0.467 4.817 4.350 0.000 0.000 0.287 126 T C -0.425 174.394 174.700 0.199 0.000 0.992 126 T CA 0.014 62.235 62.100 0.202 0.000 1.076 126 T CB 0.711 69.662 68.868 0.139 0.000 0.961 126 T HN 0.544 nan 8.240 nan 0.000 0.490 127 L N 3.630 124.916 121.223 0.105 0.000 2.334 127 L HA 0.789 5.129 4.340 0.000 0.000 0.276 127 L C -0.176 176.643 176.870 -0.085 0.000 1.014 127 L CA -0.398 54.391 54.840 -0.086 0.000 0.815 127 L CB 1.261 43.215 42.059 -0.174 0.000 1.268 127 L HN 0.646 nan 8.230 nan 0.000 0.428 128 R N 3.537 123.955 120.500 -0.136 0.000 2.781 128 R HA 0.589 4.930 4.340 0.000 0.000 0.269 128 R C -2.065 174.188 176.300 -0.077 0.000 1.025 128 R CA -0.882 55.181 56.100 -0.061 0.000 0.914 128 R CB 1.463 31.762 30.300 -0.002 0.000 1.236 128 R HN 0.737 nan 8.270 nan 0.000 0.465 129 L N 3.009 124.225 121.223 -0.012 0.000 2.295 129 L HA 0.424 4.764 4.340 0.000 0.000 0.281 129 L C -1.550 175.384 176.870 0.108 0.000 1.018 129 L CA -0.713 54.129 54.840 0.003 0.000 0.841 129 L CB 0.840 42.885 42.059 -0.023 0.000 1.218 129 L HN 0.599 nan 8.230 nan 0.000 0.424 130 Y N 6.300 126.583 120.300 -0.028 0.000 2.385 130 Y HA 0.214 4.764 4.550 0.000 0.000 0.341 130 Y C 0.599 176.501 175.900 0.002 0.000 0.965 130 Y CA -1.248 56.853 58.100 0.001 0.000 1.180 130 Y CB 0.433 38.909 38.460 0.027 0.000 1.139 130 Y HN 0.850 nan 8.280 nan 0.000 0.502 131 N N 3.154 121.635 118.700 -0.366 0.000 2.708 131 N HA -0.227 4.513 4.740 0.000 0.000 0.251 131 N C 0.704 176.106 175.510 -0.179 0.000 1.017 131 N CA 1.600 54.448 53.050 -0.337 0.000 0.742 131 N CB -1.576 36.597 38.487 -0.523 0.000 0.943 131 N HN 1.347 nan 8.380 nan 0.000 0.539 132 G N -2.184 106.553 108.800 -0.106 0.000 2.345 132 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 132 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 132 G C -0.137 174.720 174.900 -0.071 0.000 1.058 132 G CA 0.228 45.279 45.100 -0.081 0.000 0.632 132 G HN 0.725 nan 8.290 nan 0.000 0.508 133 Q N 0.600 120.362 119.800 -0.062 0.000 2.368 133 Q HA 0.539 4.879 4.340 0.000 0.000 0.237 133 Q C 0.247 176.232 176.000 -0.025 0.000 0.987 133 Q CA -0.390 55.388 55.803 -0.041 0.000 0.896 133 Q CB 0.658 29.397 28.738 0.003 0.000 1.241 133 Q HN 0.377 nan 8.270 nan 0.000 0.485 134 R N 2.014 122.489 120.500 -0.042 0.000 2.220 134 R HA 0.067 4.407 4.340 0.000 0.000 0.340 134 R C -0.379 175.827 176.300 -0.156 0.000 1.076 134 R CA -0.110 55.898 56.100 -0.153 0.000 0.920 134 R CB 0.478 30.675 30.300 -0.172 0.000 1.062 134 R HN 0.463 nan 8.270 nan 0.000 0.469 135 Q N 4.312 124.020 119.800 -0.153 0.000 2.398 135 Q HA 0.193 4.533 4.340 0.000 0.000 0.251 135 Q C -1.168 174.760 176.000 -0.120 0.000 0.999 135 Q CA -0.496 55.294 55.803 -0.022 0.000 0.874 135 Q CB 0.532 29.334 28.738 0.107 0.000 1.215 135 Q HN 0.378 nan 8.270 nan 0.000 0.470 136 F N 2.845 122.869 119.950 0.124 0.000 2.420 136 F HA 0.290 4.817 4.527 0.000 0.000 0.352 136 F C 0.287 176.204 175.800 0.195 0.000 1.108 136 F CA -0.292 57.813 58.000 0.176 0.000 1.162 136 F CB 0.874 40.021 39.000 0.245 0.000 1.118 136 F HN 0.486 nan 8.300 nan 0.000 0.510 137 N N 1.540 120.440 118.700 0.335 0.000 2.361 137 N HA 0.785 5.526 4.740 0.000 0.000 0.302 137 N C -1.326 174.362 175.510 0.296 0.000 1.074 137 N CA -0.749 52.483 53.050 0.303 0.000 0.850 137 N CB 1.778 40.415 38.487 0.250 0.000 1.228 137 N HN 0.654 nan 8.380 nan 0.000 0.491 138 A N 1.671 124.663 122.820 0.286 0.000 2.442 138 A HA 0.378 4.698 4.320 0.000 0.000 0.284 138 A C -1.394 176.317 177.584 0.211 0.000 1.058 138 A CA -0.698 51.468 52.037 0.215 0.000 0.738 138 A CB 0.667 19.772 19.000 0.174 0.000 1.242 138 A HN 0.610 nan 8.150 nan 0.000 0.421 139 N N 2.915 121.680 118.700 0.109 0.000 2.500 139 N HA 0.238 4.978 4.740 0.000 0.000 0.236 139 N C 0.726 176.207 175.510 -0.048 0.000 1.022 139 N CA -0.283 52.772 53.050 0.008 0.000 0.935 139 N CB 1.224 39.564 38.487 -0.245 0.000 1.147 139 N HN 0.284 nan 8.380 nan 0.000 0.512 140 V N 3.882 123.826 119.914 0.050 0.000 3.241 140 V HA -0.144 3.977 4.120 0.000 0.000 0.269 140 V C 1.773 177.851 176.094 -0.027 0.000 1.151 140 V CA 0.774 63.090 62.300 0.027 0.000 1.158 140 V CB -1.243 30.644 31.823 0.107 0.000 0.764 140 V HN 0.552 nan 8.190 nan 0.000 0.508 141 F N 1.821 121.668 119.950 -0.172 0.000 2.014 141 F HA -0.219 4.308 4.527 0.000 0.000 0.295 141 F C 1.991 177.754 175.800 -0.061 0.000 1.145 141 F CA 2.255 60.174 58.000 -0.135 0.000 1.178 141 F CB -0.283 38.615 39.000 -0.171 0.000 0.972 141 F HN 0.405 nan 8.300 nan 0.000 0.476 142 Y N -1.379 118.981 120.300 0.099 0.000 2.531 142 Y HA 0.410 4.960 4.550 0.000 0.000 0.249 142 Y C 1.240 177.146 175.900 0.010 0.000 1.168 142 Y CA 0.224 58.310 58.100 -0.022 0.000 1.226 142 Y CB -0.563 38.002 38.460 0.174 0.000 1.177 142 Y HN 0.107 nan 8.280 nan 0.000 0.527 143 S N -2.664 113.071 115.700 0.060 0.000 2.221 143 S HA 0.206 4.676 4.470 0.000 0.000 0.264 143 S C 0.127 174.758 174.600 0.052 0.000 0.971 143 S CA -0.027 58.232 58.200 0.097 0.000 1.397 143 S CB -0.374 62.945 63.200 0.198 0.000 1.050 143 S HN 0.068 nan 8.310 nan 0.000 0.507 144 S N 2.334 118.049 115.700 0.025 0.000 2.672 144 S HA 0.844 5.314 4.470 0.000 0.000 0.276 144 S C -0.069 174.517 174.600 -0.023 0.000 1.207 144 S CA -0.007 58.215 58.200 0.036 0.000 1.002 144 S CB 1.517 64.759 63.200 0.070 0.000 0.998 144 S HN 0.923 nan 8.310 nan 0.000 0.542 145 S N 0.781 116.444 115.700 -0.061 0.000 2.661 145 S HA 0.853 5.323 4.470 0.000 0.000 0.285 145 S C -1.552 172.913 174.600 -0.225 0.000 1.138 145 S CA -1.057 57.014 58.200 -0.214 0.000 0.855 145 S CB 1.561 64.626 63.200 -0.224 0.000 1.136 145 S HN 0.978 nan 8.310 nan 0.000 0.484 146 W N -0.608 120.533 121.300 -0.264 0.000 3.213 146 W HA 0.803 5.463 4.660 0.000 0.000 0.318 146 W C -1.603 174.724 176.519 -0.320 0.000 1.248 146 W CA -1.167 55.979 57.345 -0.332 0.000 1.187 146 W CB 1.158 30.455 29.460 -0.271 0.000 1.403 146 W HN 1.130 nan 8.180 nan 0.000 0.556 147 A N 2.666 125.498 122.820 0.021 0.000 2.549 147 A HA 0.808 5.128 4.320 0.000 0.000 0.297 147 A C -1.946 175.484 177.584 -0.256 0.000 1.061 147 A CA -0.981 50.958 52.037 -0.165 0.000 0.690 147 A CB 1.829 20.567 19.000 -0.436 0.000 1.287 147 A HN 0.656 nan 8.150 nan 0.000 0.402 148 L N 1.235 122.130 121.223 -0.546 0.000 2.322 148 L HA 0.629 4.969 4.340 0.000 0.000 0.281 148 L C -1.419 174.776 176.870 -1.124 0.000 1.014 148 L CA -0.284 54.115 54.840 -0.734 0.000 0.815 148 L CB 1.509 43.006 42.059 -0.937 0.000 1.247 148 L HN 0.666 nan 8.230 nan 0.000 0.421 149 F N 0.909 120.678 119.950 -0.302 0.000 2.449 149 F HA 0.289 4.816 4.527 0.000 0.000 0.342 149 F C 0.690 176.575 175.800 0.142 0.000 1.127 149 F CA -0.638 57.310 58.000 -0.086 0.000 0.975 149 F CB 2.106 41.103 39.000 -0.004 0.000 1.146 149 F HN 0.409 nan 8.300 nan 0.000 0.444 150 S N 1.979 117.974 115.700 0.492 0.000 2.510 150 S HA 0.081 4.551 4.470 0.000 0.000 0.279 150 S C 0.989 175.727 174.600 0.231 0.000 1.284 150 S CA -0.347 58.108 58.200 0.425 0.000 1.059 150 S CB 1.067 64.460 63.200 0.321 0.000 0.901 150 S HN 0.732 nan 8.310 nan 0.000 0.491 151 T N 3.669 118.310 114.554 0.145 0.000 2.777 151 T HA -0.023 4.327 4.350 0.000 0.000 0.266 151 T C 0.501 175.231 174.700 0.050 0.000 1.040 151 T CA 1.110 63.257 62.100 0.077 0.000 1.141 151 T CB -0.317 68.550 68.868 -0.001 0.000 0.868 151 T HN 0.692 nan 8.240 nan 0.000 0.444 152 D N 0.588 121.006 120.400 0.031 0.000 2.383 152 D HA 0.110 4.750 4.640 0.000 0.000 0.248 152 D C 1.234 177.555 176.300 0.034 0.000 1.170 152 D CA -0.218 53.792 54.000 0.018 0.000 0.977 152 D CB 0.773 41.571 40.800 -0.003 0.000 1.120 152 D HN 0.101 nan 8.370 nan 0.000 0.481 153 K N 0.394 120.808 120.400 0.025 0.000 2.089 153 K HA -0.173 4.147 4.320 0.000 0.000 0.210 153 K C 0.204 176.821 176.600 0.028 0.000 1.048 153 K CA 1.326 57.629 56.287 0.028 0.000 0.926 153 K CB 0.329 32.840 32.500 0.018 0.000 0.714 153 K HN 0.256 nan 8.250 nan 0.000 0.448 154 R N 0.607 121.112 120.500 0.009 0.000 2.740 154 R HA 0.186 4.526 4.340 0.000 0.000 0.282 154 R C -0.760 175.508 176.300 -0.055 0.000 0.969 154 R CA -0.566 55.528 56.100 -0.009 0.000 0.918 154 R CB 1.963 32.254 30.300 -0.015 0.000 1.175 154 R HN 0.043 nan 8.270 nan 0.000 0.464 155 S N 0.345 115.979 115.700 -0.110 0.000 2.589 155 S HA 0.042 4.512 4.470 0.000 0.000 0.265 155 S C 1.586 176.021 174.600 -0.275 0.000 1.342 155 S CA -0.568 57.437 58.200 -0.326 0.000 1.005 155 S CB 0.947 63.829 63.200 -0.531 0.000 0.909 155 S HN 0.380 nan 8.310 nan 0.000 0.555 156 V N 3.361 123.068 119.914 -0.346 0.000 2.237 156 V HA -0.140 3.980 4.120 0.000 0.000 0.245 156 V C 2.619 178.635 176.094 -0.131 0.000 1.046 156 V CA 2.497 64.692 62.300 -0.175 0.000 1.007 156 V CB -1.350 30.395 31.823 -0.130 0.000 0.638 156 V HN 1.001 nan 8.190 nan 0.000 0.445 157 T N -0.581 113.879 114.554 -0.157 0.000 2.918 157 T HA -0.246 4.104 4.350 0.000 0.000 0.271 157 T C 1.834 176.494 174.700 -0.067 0.000 1.104 157 T CA 1.453 63.511 62.100 -0.072 0.000 1.114 157 T CB -0.221 68.615 68.868 -0.053 0.000 0.855 157 T HN 0.566 nan 8.240 nan 0.000 0.518 158 Q N 0.261 119.999 119.800 -0.103 0.000 2.165 158 Q HA -0.033 4.308 4.340 0.000 0.000 0.197 158 Q C 2.457 178.434 176.000 -0.038 0.000 0.952 158 Q CA 0.866 56.634 55.803 -0.058 0.000 0.848 158 Q CB 0.031 28.733 28.738 -0.060 0.000 0.931 158 Q HN 0.736 nan 8.270 nan 0.000 0.470 159 E N 1.151 121.324 120.200 -0.046 0.000 2.268 159 E HA -0.153 4.197 4.350 0.000 0.000 0.195 159 E C 2.003 178.595 176.600 -0.013 0.000 0.995 159 E CA 1.040 57.425 56.400 -0.024 0.000 0.836 159 E CB -0.426 29.261 29.700 -0.022 0.000 0.763 159 E HN 0.530 nan 8.360 nan 0.000 0.491 160 I N -1.256 119.305 120.570 -0.014 0.000 2.584 160 I HA 0.014 4.184 4.170 0.000 0.000 0.255 160 I C 1.270 177.385 176.117 -0.003 0.000 1.145 160 I CA 0.763 62.062 61.300 -0.002 0.000 1.462 160 I CB -0.010 37.994 38.000 0.007 0.000 1.102 160 I HN -0.162 nan 8.210 nan 0.000 0.433 161 N N 1.562 120.259 118.700 -0.006 0.000 2.280 161 N HA 0.004 4.744 4.740 0.000 0.000 0.192 161 N C 0.027 175.535 175.510 -0.003 0.000 1.109 161 N CA 0.342 53.390 53.050 -0.003 0.000 0.855 161 N CB -0.229 38.258 38.487 -0.000 0.000 0.974 161 N HN 0.512 nan 8.380 nan 0.000 0.482 162 N N 0.892 119.590 118.700 -0.005 0.000 2.815 162 N HA -0.187 4.553 4.740 0.000 0.000 0.249 162 N C -1.165 174.345 175.510 -0.000 0.000 1.114 162 N CA 0.063 53.111 53.050 -0.003 0.000 0.717 162 N CB -0.740 37.746 38.487 -0.001 0.000 1.074 162 N HN 0.457 nan 8.380 nan 0.000 0.555 163 Q N 0.109 119.909 119.800 -0.001 0.000 2.290 163 Q HA 0.367 4.707 4.340 0.000 0.000 0.259 163 Q C -0.768 175.235 176.000 0.006 0.000 0.941 163 Q CA -0.839 54.967 55.803 0.005 0.000 0.912 163 Q CB 1.830 30.573 28.738 0.008 0.000 1.244 163 Q HN 0.066 nan 8.270 nan 0.000 0.441 164 D N 2.140 122.545 120.400 0.010 0.000 2.399 164 D HA 0.151 4.792 4.640 0.000 0.000 0.241 164 D C -0.479 175.834 176.300 0.021 0.000 1.133 164 D CA 0.068 54.076 54.000 0.013 0.000 0.890 164 D CB 1.103 41.911 40.800 0.014 0.000 1.201 164 D HN 0.726 nan 8.370 nan 0.000 0.432 165 A N 3.375 126.211 122.820 0.026 0.000 2.524 165 A HA 0.107 4.427 4.320 0.000 0.000 0.250 165 A C 1.819 179.431 177.584 0.048 0.000 1.078 165 A CA -0.422 51.641 52.037 0.044 0.000 0.761 165 A CB 0.281 19.314 19.000 0.053 0.000 1.012 165 A HN 0.527 nan 8.150 nan 0.000 0.500 166 V N 2.729 122.677 119.914 0.057 0.000 2.236 166 V HA -0.238 3.882 4.120 0.000 0.000 0.255 166 V C 1.269 177.391 176.094 0.046 0.000 1.068 166 V CA 2.487 64.816 62.300 0.049 0.000 1.044 166 V CB -0.930 30.927 31.823 0.056 0.000 0.653 166 V HN 0.952 nan 8.190 nan 0.000 0.448 167 S N -1.881 113.857 115.700 0.064 0.000 2.655 167 S HA 0.279 4.749 4.470 0.000 0.000 0.266 167 S C -0.476 174.175 174.600 0.086 0.000 1.149 167 S CA -0.041 58.196 58.200 0.061 0.000 0.818 167 S CB 1.537 64.769 63.200 0.054 0.000 1.130 167 S HN 0.593 nan 8.310 nan 0.000 0.476 168 D N 0.000 120.443 120.400 0.072 0.000 2.342 168 D HA 0.171 4.811 4.640 0.000 0.000 0.221 168 D C 0.338 176.691 176.300 0.089 0.000 1.101 168 D CA 0.134 54.181 54.000 0.079 0.000 0.837 168 D CB -0.094 40.733 40.800 0.045 0.000 0.938 168 D HN 0.382 nan 8.370 nan 0.000 0.508 169 T N -0.907 113.714 114.554 0.112 0.000 3.488 169 T HA 0.129 4.479 4.350 0.000 0.000 0.312 169 T C -0.096 174.740 174.700 0.227 0.000 0.931 169 T CA -0.182 61.990 62.100 0.120 0.000 0.982 169 T CB 0.829 69.715 68.868 0.030 0.000 1.198 169 T HN -0.025 nan 8.240 nan 0.000 0.545 170 T N 4.018 118.704 114.554 0.221 0.000 2.824 170 T HA 0.507 4.857 4.350 0.000 0.000 0.282 170 T C -2.773 171.923 174.700 -0.007 0.000 0.993 170 T CA -1.480 60.689 62.100 0.115 0.000 0.967 170 T CB 1.952 70.834 68.868 0.023 0.000 0.960 170 T HN -0.130 nan 8.240 nan 0.000 0.441 171 P HA 0.099 nan 4.420 nan 0.000 0.266 171 P C 0.370 177.521 177.300 -0.248 0.000 1.195 171 P CA -0.321 62.321 63.100 -0.763 0.000 0.768 171 P CB 0.228 31.435 31.700 -0.821 0.000 0.838 172 F N -0.031 119.836 119.950 -0.138 0.000 2.776 172 F HA 0.395 4.922 4.527 0.000 0.000 0.300 172 F C 0.526 176.330 175.800 0.006 0.000 1.116 172 F CA -0.448 57.533 58.000 -0.031 0.000 1.375 172 F CB -0.225 38.755 39.000 -0.033 0.000 1.109 172 F HN 0.240 nan 8.300 nan 0.000 0.585 173 S N 0.286 115.908 115.700 -0.130 0.000 2.558 173 S HA 0.661 5.132 4.470 0.000 0.000 0.277 173 S C -1.487 173.111 174.600 -0.002 0.000 1.143 173 S CA -0.837 57.352 58.200 -0.019 0.000 0.865 173 S CB 0.602 63.873 63.200 0.119 0.000 1.102 173 S HN 0.568 nan 8.310 nan 0.000 0.454 174 F N 0.816 120.558 119.950 -0.347 0.000 2.725 174 F HA 0.581 5.108 4.527 0.000 0.000 0.309 174 F C 0.756 175.826 175.800 -1.217 0.000 1.132 174 F CA -0.374 57.106 58.000 -0.867 0.000 0.957 174 F CB 0.541 39.177 39.000 -0.608 0.000 1.286 174 F HN 0.511 nan 8.300 nan 0.000 0.440 175 S N 0.430 115.022 115.700 -1.847 0.000 2.345 175 S HA -0.007 4.463 4.470 0.000 0.000 0.219 175 S C 0.928 175.179 174.600 -0.582 0.000 1.031 175 S CA 0.755 58.172 58.200 -1.305 0.000 0.984 175 S CB -0.967 61.285 63.200 -1.580 0.000 0.874 175 S HN 1.055 nan 8.310 nan 0.000 0.451 176 S N 1.746 117.235 115.700 -0.351 0.000 2.576 176 S HA 0.495 4.965 4.470 0.000 0.000 0.272 176 S C 1.314 175.943 174.600 0.049 0.000 1.352 176 S CA -0.028 58.102 58.200 -0.117 0.000 1.021 176 S CB 0.675 63.837 63.200 -0.064 0.000 0.887 176 S HN 0.748 nan 8.310 nan 0.000 0.542 177 K N 0.936 121.349 120.400 0.022 0.000 2.020 177 K HA -0.107 4.213 4.320 0.000 0.000 0.212 177 K C 1.043 177.916 176.600 0.454 0.000 1.050 177 K CA 1.944 58.267 56.287 0.061 0.000 0.929 177 K CB -1.356 31.088 32.500 -0.094 0.000 0.714 177 K HN 0.916 nan 8.250 nan 0.000 0.443 178 H N -1.956 117.209 119.070 0.158 0.000 2.667 178 H HA 0.567 5.123 4.556 0.000 0.000 0.353 178 H C -1.216 173.995 175.328 -0.195 0.000 1.072 178 H CA -0.850 55.228 56.048 0.050 0.000 1.214 178 H CB 2.138 31.898 29.762 -0.004 0.000 1.600 178 H HN 0.479 nan 8.280 nan 0.000 0.527 179 A N 2.896 125.372 122.820 -0.572 0.000 2.316 179 A HA 0.207 4.527 4.320 0.000 0.000 0.311 179 A C 0.453 177.866 177.584 -0.284 0.000 1.339 179 A CA -0.673 51.035 52.037 -0.549 0.000 0.960 179 A CB -0.350 18.040 19.000 -1.017 0.000 1.152 179 A HN 0.684 nan 8.150 nan 0.000 0.547 180 T N 1.648 116.146 114.554 -0.092 0.000 2.727 180 T HA 0.482 4.832 4.350 0.000 0.000 0.295 180 T C 0.166 174.899 174.700 0.055 0.000 0.915 180 T CA -0.391 61.710 62.100 0.002 0.000 1.066 180 T CB -0.322 68.596 68.868 0.083 0.000 0.891 180 T HN 0.687 nan 8.240 nan 0.000 0.516 181 I N 0.314 120.903 120.570 0.030 0.000 2.342 181 I HA 0.610 4.780 4.170 0.000 0.000 0.291 181 I C -0.120 176.040 176.117 0.072 0.000 1.010 181 I CA -0.852 60.488 61.300 0.066 0.000 1.308 181 I CB 0.955 38.981 38.000 0.044 0.000 1.400 181 I HN 0.376 nan 8.210 nan 0.000 0.488 182 E N 4.639 124.902 120.200 0.105 0.000 2.446 182 E HA 0.381 4.731 4.350 0.000 0.000 0.251 182 E C 0.928 177.552 176.600 0.039 0.000 1.087 182 E CA -0.373 56.081 56.400 0.089 0.000 0.937 182 E CB 0.905 30.697 29.700 0.152 0.000 1.254 182 E HN 0.657 nan 8.360 nan 0.000 0.479 183 K N 0.644 121.062 120.400 0.031 0.000 2.186 183 K HA -0.090 4.230 4.320 0.000 0.000 0.202 183 K C 1.205 177.800 176.600 -0.008 0.000 1.052 183 K CA 1.612 57.901 56.287 0.004 0.000 0.965 183 K CB -0.902 31.601 32.500 0.005 0.000 0.746 183 K HN 0.517 nan 8.250 nan 0.000 0.457 184 N N 0.910 119.619 118.700 0.015 0.000 2.494 184 N HA -0.089 4.651 4.740 0.000 0.000 0.182 184 N C 1.258 176.738 175.510 -0.050 0.000 1.076 184 N CA 1.419 54.472 53.050 0.004 0.000 0.908 184 N CB 0.190 38.708 38.487 0.051 0.000 0.967 184 N HN 0.733 nan 8.380 nan 0.000 0.449 185 E N 0.675 120.827 120.200 -0.080 0.000 2.075 185 E HA 0.113 4.463 4.350 0.000 0.000 0.190 185 E C 1.811 178.227 176.600 -0.307 0.000 0.969 185 E CA 0.380 56.624 56.400 -0.259 0.000 0.815 185 E CB -0.121 29.441 29.700 -0.230 0.000 0.776 185 E HN 0.261 nan 8.360 nan 0.000 0.457 186 I N 2.206 122.660 120.570 -0.193 0.000 2.285 186 I HA -0.382 3.788 4.170 0.000 0.000 0.254 186 I C 2.673 178.684 176.117 -0.176 0.000 1.093 186 I CA 1.686 62.884 61.300 -0.169 0.000 1.368 186 I CB -0.657 37.287 38.000 -0.093 0.000 1.054 186 I HN 0.161 nan 8.210 nan 0.000 0.435 187 S N 0.820 116.421 115.700 -0.166 0.000 2.362 187 S HA -0.028 4.442 4.470 0.000 0.000 0.221 187 S C 1.983 176.461 174.600 -0.203 0.000 1.032 187 S CA 0.546 58.660 58.200 -0.143 0.000 0.973 187 S CB -0.690 62.449 63.200 -0.101 0.000 0.849 187 S HN 0.420 nan 8.310 nan 0.000 0.465 188 I N 1.267 121.655 120.570 -0.303 0.000 2.208 188 I HA -0.147 4.023 4.170 0.000 0.000 0.245 188 I C 2.551 178.383 176.117 -0.475 0.000 1.097 188 I CA 1.303 62.355 61.300 -0.412 0.000 1.363 188 I CB -0.388 37.229 38.000 -0.637 0.000 1.051 188 I HN 0.310 nan 8.210 nan 0.000 0.413 189 L N 0.514 121.395 121.223 -0.570 0.000 2.109 189 L HA -0.192 4.148 4.340 0.000 0.000 0.207 189 L C 2.423 179.176 176.870 -0.196 0.000 1.086 189 L CA 1.693 56.275 54.840 -0.430 0.000 0.760 189 L CB -0.589 41.182 42.059 -0.481 0.000 0.910 189 L HN 0.121 nan 8.230 nan 0.000 0.437 190 Q N -0.089 119.610 119.800 -0.170 0.000 2.167 190 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 190 Q C 1.890 177.864 176.000 -0.043 0.000 0.970 190 Q CA 2.140 57.894 55.803 -0.083 0.000 0.855 190 Q CB -0.227 28.466 28.738 -0.075 0.000 0.911 190 Q HN 0.719 nan 8.270 nan 0.000 0.438 191 N N -0.909 117.753 118.700 -0.063 0.000 2.207 191 N HA -0.097 4.643 4.740 0.000 0.000 0.182 191 N C 1.432 176.977 175.510 0.058 0.000 1.020 191 N CA 0.684 53.728 53.050 -0.010 0.000 0.858 191 N CB -0.061 38.399 38.487 -0.046 0.000 0.991 191 N HN 0.144 nan 8.380 nan 0.000 0.427 192 L N 2.403 123.637 121.223 0.019 0.000 2.042 192 L HA -0.132 4.208 4.340 0.000 0.000 0.210 192 L C 2.235 179.222 176.870 0.195 0.000 1.076 192 L CA 1.526 56.443 54.840 0.128 0.000 0.749 192 L CB -0.413 41.695 42.059 0.081 0.000 0.893 192 L HN 0.068 nan 8.230 nan 0.000 0.432 193 R N -0.685 119.877 120.500 0.103 0.000 2.081 193 R HA -0.198 4.142 4.340 0.000 0.000 0.235 193 R C 2.344 178.696 176.300 0.088 0.000 1.131 193 R CA 1.628 57.781 56.100 0.090 0.000 0.960 193 R CB -0.360 29.973 30.300 0.054 0.000 0.856 193 R HN 0.386 nan 8.270 nan 0.000 0.436 194 K N -0.036 120.419 120.400 0.091 0.000 2.057 194 K HA -0.203 4.117 4.320 0.000 0.000 0.206 194 K C 1.938 178.609 176.600 0.119 0.000 1.050 194 K CA 1.455 57.793 56.287 0.085 0.000 0.935 194 K CB -0.211 32.334 32.500 0.075 0.000 0.715 194 K HN 0.184 nan 8.250 nan 0.000 0.439 195 W N 1.308 122.608 121.300 -0.001 0.000 2.381 195 W HA -0.109 4.551 4.660 0.000 0.000 0.301 195 W C 1.892 178.443 176.519 0.053 0.000 1.205 195 W CA 2.030 59.368 57.345 -0.010 0.000 1.285 195 W CB -0.409 29.012 29.460 -0.065 0.000 1.133 195 W HN 0.175 nan 8.180 nan 0.000 0.521 196 A N 0.956 123.805 122.820 0.047 0.000 1.892 196 A HA -0.301 4.019 4.320 0.000 0.000 0.218 196 A C 1.977 179.509 177.584 -0.086 0.000 1.188 196 A CA 2.120 54.111 52.037 -0.077 0.000 0.631 196 A CB -1.158 17.895 19.000 0.088 0.000 0.822 196 A HN 0.480 nan 8.150 nan 0.000 0.447 197 N N -0.478 118.191 118.700 -0.052 0.000 2.188 197 N HA -0.157 4.583 4.740 0.000 0.000 0.184 197 N C 1.980 177.470 175.510 -0.033 0.000 1.018 197 N CA 1.569 54.605 53.050 -0.023 0.000 0.858 197 N CB -0.340 38.142 38.487 -0.008 0.000 0.989 197 N HN 0.684 nan 8.380 nan 0.000 0.426 198 Q N -0.312 119.428 119.800 -0.100 0.000 2.050 198 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 198 Q C 1.787 177.721 176.000 -0.109 0.000 0.980 198 Q CA 1.336 57.084 55.803 -0.093 0.000 0.840 198 Q CB -0.286 28.389 28.738 -0.106 0.000 0.898 198 Q HN 0.369 nan 8.270 nan 0.000 0.424 199 Y N 0.575 120.544 120.300 -0.551 0.000 2.014 199 Y HA -0.282 4.268 4.550 0.000 0.000 0.270 199 Y C 1.852 177.629 175.900 -0.205 0.000 1.145 199 Y CA 1.519 59.252 58.100 -0.613 0.000 1.106 199 Y CB -0.737 36.988 38.460 -1.225 0.000 0.968 199 Y HN 0.044 nan 8.280 nan 0.000 0.484 200 F N -0.054 119.711 119.950 -0.308 0.000 2.287 200 F HA -0.222 4.305 4.527 0.000 0.000 0.301 200 F C 2.576 178.290 175.800 -0.143 0.000 1.069 200 F CA 1.730 59.591 58.000 -0.233 0.000 1.372 200 F CB -0.646 38.294 39.000 -0.100 0.000 1.056 200 F HN 0.008 nan 8.300 nan 0.000 0.523 201 S N -1.267 114.467 115.700 0.057 0.000 2.425 201 S HA -0.091 4.379 4.470 0.000 0.000 0.225 201 S C 2.044 176.647 174.600 0.004 0.000 1.024 201 S CA 1.110 59.325 58.200 0.026 0.000 0.951 201 S CB -0.234 62.980 63.200 0.023 0.000 0.796 201 S HN 0.455 nan 8.310 nan 0.000 0.498 202 S N -0.820 114.901 115.700 0.034 0.000 2.520 202 S HA 0.321 4.792 4.470 0.000 0.000 0.219 202 S C -0.156 174.445 174.600 0.002 0.000 1.028 202 S CA -0.428 57.800 58.200 0.046 0.000 0.921 202 S CB -0.053 63.223 63.200 0.126 0.000 0.844 202 S HN 0.314 nan 8.310 nan 0.000 0.495 203 Y N 1.067 121.200 120.300 -0.279 0.000 2.509 203 Y HA 0.612 5.162 4.550 0.000 0.000 0.341 203 Y C 1.567 177.221 175.900 -0.410 0.000 1.038 203 Y CA -1.265 56.621 58.100 -0.357 0.000 1.089 203 Y CB 1.710 39.810 38.460 -0.600 0.000 1.241 203 Y HN -0.056 nan 8.280 nan 0.000 0.468 204 S N 0.246 115.852 115.700 -0.157 0.000 2.382 204 S HA -0.143 4.327 4.470 0.000 0.000 0.228 204 S C 1.470 175.881 174.600 -0.315 0.000 1.027 204 S CA 1.646 59.727 58.200 -0.198 0.000 0.991 204 S CB -0.197 62.946 63.200 -0.095 0.000 0.823 204 S HN 0.715 nan 8.310 nan 0.000 0.469 205 V N -0.609 119.106 119.914 -0.331 0.000 0.473 205 V HA -0.240 3.880 4.120 0.000 0.000 0.092 205 V C 0.184 176.205 176.094 -0.122 0.000 2.433 205 V CA 1.405 63.429 62.300 -0.459 0.000 3.661 205 V CB -1.100 30.068 31.823 -1.091 0.000 0.941 205 V HN 0.423 nan 8.190 nan 0.000 0.987 206 I N 2.623 123.159 120.570 -0.057 0.000 2.269 206 I HA 0.329 4.499 4.170 0.000 0.000 0.293 206 I C 0.841 177.057 176.117 0.164 0.000 1.106 206 I CA 0.464 61.817 61.300 0.088 0.000 1.248 206 I CB 0.302 38.367 38.000 0.108 0.000 1.444 206 I HN 0.345 nan 8.210 nan 0.000 0.497 207 S N 3.552 119.369 115.700 0.195 0.000 2.560 207 S HA -0.047 4.424 4.470 0.000 0.000 0.284 207 S C 1.582 176.337 174.600 0.259 0.000 1.327 207 S CA 0.007 58.326 58.200 0.199 0.000 1.055 207 S CB 0.856 64.162 63.200 0.176 0.000 0.868 207 S HN 0.747 nan 8.310 nan 0.000 0.506 208 S N 1.767 117.548 115.700 0.136 0.000 2.428 208 S HA -0.207 4.263 4.470 0.000 0.000 0.240 208 S C 1.313 175.759 174.600 -0.258 0.000 1.036 208 S CA 1.900 60.031 58.200 -0.116 0.000 1.009 208 S CB -0.436 62.707 63.200 -0.095 0.000 0.803 208 S HN 0.853 nan 8.310 nan 0.000 0.486 209 D N -0.167 120.205 120.400 -0.048 0.000 2.336 209 D HA 0.053 4.693 4.640 0.000 0.000 0.228 209 D C 1.027 177.368 176.300 0.067 0.000 1.120 209 D CA -0.005 53.981 54.000 -0.024 0.000 0.839 209 D CB -0.253 40.558 40.800 0.018 0.000 0.932 209 D HN 0.528 nan 8.370 nan 0.000 0.509 210 M N -0.293 119.404 119.600 0.161 0.000 2.313 210 M HA 0.194 4.674 4.480 0.000 0.000 0.273 210 M C -0.739 175.768 176.300 0.346 0.000 1.049 210 M CA -0.348 55.101 55.300 0.249 0.000 1.004 210 M CB 0.204 32.965 32.600 0.268 0.000 1.461 210 M HN 0.043 nan 8.290 nan 0.000 0.514 211 Y N -2.881 117.468 120.300 0.081 0.000 2.592 211 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 211 Y C -1.090 174.849 175.900 0.066 0.000 1.136 211 Y CA -1.266 56.890 58.100 0.093 0.000 1.042 211 Y CB 0.739 39.250 38.460 0.086 0.000 1.325 211 Y HN -0.237 nan 8.280 nan 0.000 0.457 212 T N 2.642 117.276 114.554 0.132 0.000 2.795 212 T HA 0.706 5.056 4.350 0.000 0.000 0.282 212 T C 0.129 174.790 174.700 -0.064 0.000 0.980 212 T CA -0.289 61.767 62.100 -0.074 0.000 1.012 212 T CB 1.206 69.977 68.868 -0.162 0.000 0.936 212 T HN 0.934 nan 8.240 nan 0.000 0.457 213 A N 3.095 125.829 122.820 -0.143 0.000 2.445 213 A HA 0.373 4.693 4.320 0.000 0.000 0.242 213 A C 1.562 179.051 177.584 -0.159 0.000 1.075 213 A CA -0.395 51.593 52.037 -0.082 0.000 0.777 213 A CB -0.107 18.840 19.000 -0.089 0.000 1.013 213 A HN 1.005 nan 8.150 nan 0.000 0.493 214 L N 1.538 122.674 121.223 -0.145 0.000 2.042 214 L HA -0.283 4.057 4.340 0.000 0.000 0.210 214 L C 2.422 179.211 176.870 -0.134 0.000 1.076 214 L CA 2.245 56.912 54.840 -0.288 0.000 0.749 214 L CB -0.688 41.183 42.059 -0.313 0.000 0.893 214 L HN 1.054 nan 8.230 nan 0.000 0.432 215 N N 0.209 118.894 118.700 -0.026 0.000 2.417 215 N HA -0.233 4.507 4.740 0.000 0.000 0.187 215 N C 1.405 176.875 175.510 -0.067 0.000 1.027 215 N CA 1.218 54.275 53.050 0.011 0.000 0.891 215 N CB -0.134 38.355 38.487 0.002 0.000 0.956 215 N HN 0.344 nan 8.380 nan 0.000 0.442 216 K N -0.954 119.353 120.400 -0.155 0.000 2.358 216 K HA 0.316 4.636 4.320 0.000 0.000 0.200 216 K C 1.630 178.018 176.600 -0.353 0.000 1.030 216 K CA 0.276 56.434 56.287 -0.215 0.000 1.097 216 K CB 0.513 32.887 32.500 -0.211 0.000 0.862 216 K HN 0.251 nan 8.250 nan 0.000 0.534 217 A N 1.649 124.215 122.820 -0.423 0.000 1.902 217 A HA -0.225 4.095 4.320 0.000 0.000 0.217 217 A C 2.049 179.356 177.584 -0.462 0.000 1.181 217 A CA 1.283 52.943 52.037 -0.628 0.000 0.623 217 A CB -0.376 18.355 19.000 -0.449 0.000 0.818 217 A HN 0.278 nan 8.150 nan 0.000 0.443 218 Q N -1.189 118.312 119.800 -0.499 0.000 2.376 218 Q HA -0.122 4.218 4.340 0.000 0.000 0.211 218 Q C 1.698 177.364 176.000 -0.556 0.000 0.986 218 Q CA 1.200 56.412 55.803 -0.984 0.000 0.886 218 Q CB -0.240 28.175 28.738 -0.539 0.000 0.927 218 Q HN 0.697 nan 8.270 nan 0.000 0.457 219 A N -0.816 121.809 122.820 -0.326 0.000 2.390 219 A HA 0.128 4.448 4.320 0.000 0.000 0.232 219 A C 0.122 177.634 177.584 -0.121 0.000 1.233 219 A CA -0.268 51.659 52.037 -0.184 0.000 0.907 219 A CB 0.528 19.443 19.000 -0.141 0.000 0.967 219 A HN 0.111 nan 8.150 nan 0.000 0.512 220 Q N 0.699 120.414 119.800 -0.141 0.000 2.288 220 Q HA 0.390 4.730 4.340 0.000 0.000 0.254 220 Q C -0.143 175.916 176.000 0.098 0.000 0.932 220 Q CA 0.340 56.123 55.803 -0.033 0.000 0.902 220 Q CB 1.014 29.703 28.738 -0.081 0.000 1.203 220 Q HN 0.327 nan 8.270 nan 0.000 0.415 221 K N 1.626 122.084 120.400 0.097 0.000 2.347 221 K HA 0.615 4.935 4.320 0.000 0.000 0.262 221 K C -0.225 176.457 176.600 0.136 0.000 1.052 221 K CA 0.375 56.729 56.287 0.112 0.000 0.946 221 K CB 0.075 32.618 32.500 0.072 0.000 1.220 221 K HN 0.679 nan 8.250 nan 0.000 0.450 222 G N 2.545 111.447 108.800 0.171 0.000 2.396 222 G HA2 -0.105 3.855 3.960 0.000 0.000 0.254 222 G HA3 -0.105 3.855 3.960 0.000 0.000 0.254 222 G C -1.674 173.348 174.900 0.203 0.000 1.248 222 G CA -0.294 44.900 45.100 0.156 0.000 1.033 222 G HN 0.792 nan 8.290 nan 0.000 0.502 223 D N -0.034 120.453 120.400 0.144 0.000 2.217 223 D HA 0.740 5.380 4.640 0.000 0.000 0.248 223 D C -0.008 176.378 176.300 0.143 0.000 1.008 223 D CA -0.267 53.772 54.000 0.064 0.000 0.914 223 D CB 1.528 42.329 40.800 0.001 0.000 1.182 223 D HN 0.957 nan 8.370 nan 0.000 0.451 224 F N -1.337 118.657 119.950 0.072 0.000 2.706 224 F HA 0.634 5.161 4.527 0.000 0.000 0.328 224 F C -0.951 174.888 175.800 0.066 0.000 1.123 224 F CA -1.124 56.912 58.000 0.060 0.000 0.978 224 F CB 1.078 40.102 39.000 0.040 0.000 1.404 224 F HN 0.031 nan 8.300 nan 0.000 0.497 225 D N 0.513 121.105 120.400 0.320 0.000 2.299 225 D HA 0.662 5.302 4.640 0.000 0.000 0.243 225 D C -0.956 175.549 176.300 0.342 0.000 0.982 225 D CA -0.303 53.822 54.000 0.207 0.000 0.924 225 D CB 2.683 43.595 40.800 0.188 0.000 1.238 225 D HN 0.414 nan 8.370 nan 0.000 0.484 226 V N 0.382 120.414 119.914 0.195 0.000 3.040 226 V HA 0.556 4.676 4.120 0.000 0.000 0.312 226 V C -0.536 175.580 176.094 0.036 0.000 1.115 226 V CA -0.786 61.624 62.300 0.183 0.000 0.998 226 V CB 2.627 34.516 31.823 0.111 0.000 1.042 226 V HN 0.333 nan 8.190 nan 0.000 0.433 227 V N 1.977 121.871 119.914 -0.033 0.000 2.532 227 V HA 0.916 5.036 4.120 0.000 0.000 0.294 227 V C -0.158 175.893 176.094 -0.072 0.000 1.036 227 V CA 0.070 62.262 62.300 -0.181 0.000 0.876 227 V CB 1.261 32.669 31.823 -0.692 0.000 1.012 227 V HN 1.229 nan 8.190 nan 0.000 0.432 228 A N 4.401 127.201 122.820 -0.033 0.000 2.581 228 A HA 0.839 5.159 4.320 0.000 0.000 0.290 228 A C -1.228 176.347 177.584 -0.016 0.000 1.119 228 A CA -0.821 51.205 52.037 -0.019 0.000 0.670 228 A CB 1.918 20.910 19.000 -0.013 0.000 1.280 228 A HN 0.638 nan 8.150 nan 0.000 0.425 229 K N 0.473 120.862 120.400 -0.018 0.000 2.110 229 K HA 0.657 4.977 4.320 0.000 0.000 0.263 229 K C -1.141 175.441 176.600 -0.030 0.000 0.975 229 K CA -0.471 55.805 56.287 -0.019 0.000 0.895 229 K CB 0.709 33.199 32.500 -0.018 0.000 1.060 229 K HN 0.554 nan 8.250 nan 0.000 0.448 230 I N 6.463 127.014 120.570 -0.031 0.000 2.308 230 I HA 0.011 4.181 4.170 0.000 0.000 0.293 230 I C 0.976 177.074 176.117 -0.031 0.000 1.078 230 I CA -0.154 61.122 61.300 -0.040 0.000 1.292 230 I CB 0.737 38.710 38.000 -0.045 0.000 1.423 230 I HN 0.651 nan 8.210 nan 0.000 0.493 231 L N 5.095 126.294 121.223 -0.041 0.000 2.209 231 L HA 0.123 4.463 4.340 0.000 0.000 0.207 231 L C 0.845 177.707 176.870 -0.013 0.000 1.094 231 L CA 0.762 55.584 54.840 -0.031 0.000 0.790 231 L CB -0.130 41.901 42.059 -0.047 0.000 0.932 231 L HN 0.627 nan 8.230 nan 0.000 0.447 232 Q N -0.092 119.703 119.800 -0.009 0.000 2.320 232 Q HA 0.390 4.730 4.340 0.000 0.000 0.272 232 Q C -1.820 174.212 176.000 0.054 0.000 1.023 232 Q CA -0.336 55.485 55.803 0.030 0.000 0.855 232 Q CB 3.174 31.942 28.738 0.051 0.000 1.367 232 Q HN -0.159 nan 8.270 nan 0.000 0.406 233 V N 3.095 123.050 119.914 0.069 0.000 2.357 233 V HA 0.325 4.445 4.120 0.000 0.000 0.284 233 V C -0.903 175.276 176.094 0.142 0.000 1.018 233 V CA -0.588 61.760 62.300 0.081 0.000 0.841 233 V CB 1.183 33.028 31.823 0.037 0.000 0.991 233 V HN 0.701 nan 8.190 nan 0.000 0.437 234 H N 3.076 122.171 119.070 0.043 0.000 2.551 234 H HA 0.412 4.968 4.556 0.000 0.000 0.321 234 H C -0.157 175.191 175.328 0.033 0.000 1.028 234 H CA -0.346 55.728 56.048 0.043 0.000 1.215 234 H CB 1.116 30.918 29.762 0.066 0.000 1.414 234 H HN 0.729 nan 8.280 nan 0.000 0.480 235 E N 4.940 125.014 120.200 -0.211 0.000 2.257 235 E HA 0.096 4.446 4.350 0.000 0.000 0.278 235 E C 0.153 176.605 176.600 -0.247 0.000 1.049 235 E CA -0.051 56.250 56.400 -0.165 0.000 0.876 235 E CB 0.691 30.313 29.700 -0.130 0.000 1.035 235 E HN 0.754 nan 8.360 nan 0.000 0.419 236 L N 3.445 124.610 121.223 -0.098 0.000 2.347 236 L HA 0.191 4.532 4.340 0.000 0.000 0.196 236 L C 0.653 177.507 176.870 -0.027 0.000 1.072 236 L CA 0.141 54.951 54.840 -0.051 0.000 0.817 236 L CB 0.069 42.147 42.059 0.033 0.000 1.029 236 L HN 0.595 nan 8.230 nan 0.000 0.478 237 D N -1.346 119.056 120.400 0.003 0.000 2.615 237 D HA -0.016 4.624 4.640 0.000 0.000 0.267 237 D C 0.136 176.444 176.300 0.014 0.000 1.236 237 D CA -0.389 53.626 54.000 0.025 0.000 0.839 237 D CB 1.035 41.880 40.800 0.076 0.000 1.380 237 D HN 0.211 nan 8.370 nan 0.000 0.433 238 E N -0.578 119.610 120.200 -0.020 0.000 2.393 238 E HA -0.231 4.119 4.350 0.000 0.000 0.201 238 E C 0.323 176.746 176.600 -0.295 0.000 1.025 238 E CA 1.305 57.603 56.400 -0.170 0.000 0.856 238 E CB -0.414 29.125 29.700 -0.268 0.000 0.771 238 E HN 0.508 nan 8.360 nan 0.000 0.526 239 Y N 0.786 121.073 120.300 -0.022 0.000 2.535 239 Y HA 0.160 4.710 4.550 0.000 0.000 0.266 239 Y C 1.137 177.023 175.900 -0.022 0.000 1.088 239 Y CA 0.676 58.761 58.100 -0.025 0.000 1.285 239 Y CB 1.034 39.476 38.460 -0.031 0.000 1.166 239 Y HN 0.124 nan 8.280 nan 0.000 0.525 240 T N -1.535 113.095 114.554 0.127 0.000 2.896 240 T HA 0.535 4.885 4.350 0.000 0.000 0.297 240 T C -0.897 173.839 174.700 0.060 0.000 1.108 240 T CA -0.851 61.300 62.100 0.084 0.000 1.004 240 T CB 2.239 71.155 68.868 0.081 0.000 1.159 240 T HN 0.099 nan 8.240 nan 0.000 0.499 241 N N 0.030 118.773 118.700 0.070 0.000 2.453 241 N HA 0.490 5.230 4.740 0.000 0.000 0.290 241 N C -1.463 174.115 175.510 0.113 0.000 1.250 241 N CA -0.932 52.163 53.050 0.076 0.000 0.815 241 N CB 2.177 40.703 38.487 0.065 0.000 1.381 241 N HN 0.821 nan 8.380 nan 0.000 0.510 242 E N 1.899 122.197 120.200 0.163 0.000 2.182 242 E HA 0.234 4.584 4.350 0.000 0.000 0.258 242 E C -1.413 175.298 176.600 0.185 0.000 0.879 242 E CA -0.702 55.811 56.400 0.189 0.000 0.754 242 E CB 0.639 30.480 29.700 0.236 0.000 1.162 242 E HN 0.251 nan 8.360 nan 0.000 0.419 243 L N 4.230 125.532 121.223 0.131 0.000 2.305 243 L HA 0.320 4.660 4.340 0.000 0.000 0.281 243 L C 0.241 177.139 176.870 0.046 0.000 1.085 243 L CA 0.091 54.975 54.840 0.073 0.000 0.813 243 L CB 0.907 42.975 42.059 0.014 0.000 1.157 243 L HN 0.508 nan 8.230 nan 0.000 0.436 244 K N 4.491 124.870 120.400 -0.035 0.000 2.264 244 K HA 0.524 4.844 4.320 0.000 0.000 0.277 244 K C -1.134 175.340 176.600 -0.210 0.000 1.067 244 K CA -0.412 55.707 56.287 -0.281 0.000 0.900 244 K CB 0.464 32.833 32.500 -0.218 0.000 1.124 244 K HN 0.514 nan 8.250 nan 0.000 0.469 245 L N 3.782 124.872 121.223 -0.222 0.000 2.331 245 L HA 0.544 4.884 4.340 0.000 0.000 0.275 245 L C -0.351 176.489 176.870 -0.051 0.000 1.022 245 L CA -0.787 54.000 54.840 -0.088 0.000 0.812 245 L CB 1.641 43.690 42.059 -0.017 0.000 1.257 245 L HN 0.553 nan 8.230 nan 0.000 0.435 246 K N 2.013 122.401 120.400 -0.020 0.000 2.588 246 K HA 0.257 4.577 4.320 0.000 0.000 0.250 246 K C -1.788 174.817 176.600 0.009 0.000 0.972 246 K CA -0.571 55.722 56.287 0.010 0.000 0.821 246 K CB 1.797 34.292 32.500 -0.008 0.000 1.249 246 K HN 0.722 nan 8.250 nan 0.000 0.442 247 D N 2.623 123.037 120.400 0.024 0.000 2.588 247 D HA 0.290 4.930 4.640 0.000 0.000 0.268 247 D C 0.887 177.205 176.300 0.030 0.000 1.176 247 D CA -0.288 53.727 54.000 0.025 0.000 1.080 247 D CB 0.680 41.504 40.800 0.039 0.000 1.186 247 D HN 0.388 nan 8.370 nan 0.000 0.619 248 A N -0.264 122.580 122.820 0.041 0.000 2.019 248 A HA -0.120 4.200 4.320 0.000 0.000 0.219 248 A C 1.946 179.545 177.584 0.025 0.000 1.164 248 A CA 2.175 54.231 52.037 0.032 0.000 0.644 248 A CB -1.061 17.966 19.000 0.046 0.000 0.805 248 A HN 0.615 nan 8.150 nan 0.000 0.449 249 S N -1.573 114.144 115.700 0.027 0.000 2.607 249 S HA 0.324 4.794 4.470 0.000 0.000 0.224 249 S C 1.513 176.131 174.600 0.029 0.000 0.969 249 S CA 1.124 59.335 58.200 0.018 0.000 0.927 249 S CB -0.608 62.597 63.200 0.008 0.000 0.772 249 S HN 1.905 nan 8.310 nan 0.000 0.533 250 G N 0.253 109.073 108.800 0.034 0.000 2.245 250 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 250 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 250 G C 0.015 174.953 174.900 0.064 0.000 0.985 250 G CA 0.288 45.410 45.100 0.038 0.000 0.625 250 G HN 0.574 nan 8.290 nan 0.000 0.536 251 Q N 0.273 120.134 119.800 0.102 0.000 2.332 251 Q HA 0.512 4.852 4.340 0.000 0.000 0.263 251 Q C 0.292 176.434 176.000 0.237 0.000 0.979 251 Q CA -0.065 55.853 55.803 0.193 0.000 0.885 251 Q CB 1.813 30.744 28.738 0.320 0.000 1.218 251 Q HN 0.294 nan 8.270 nan 0.000 0.405 252 V N 4.432 124.466 119.914 0.200 0.000 2.398 252 V HA 0.472 4.592 4.120 0.000 0.000 0.286 252 V C -0.443 175.743 176.094 0.154 0.000 1.026 252 V CA -0.268 62.097 62.300 0.107 0.000 0.868 252 V CB 0.564 32.367 31.823 -0.033 0.000 0.982 252 V HN 0.548 nan 8.190 nan 0.000 0.443 253 F N 3.211 123.069 119.950 -0.153 0.000 2.691 253 F HA 0.771 5.299 4.527 0.000 0.000 0.334 253 F C -0.778 174.865 175.800 -0.262 0.000 1.107 253 F CA -1.191 56.787 58.000 -0.037 0.000 0.991 253 F CB 1.958 41.006 39.000 0.080 0.000 1.400 253 F HN 0.294 nan 8.300 nan 0.000 0.503 254 Y N -0.621 119.808 120.300 0.215 0.000 2.470 254 Y HA 0.565 5.115 4.550 0.000 0.000 0.341 254 Y C -0.064 175.897 175.900 0.102 0.000 1.021 254 Y CA -0.891 57.271 58.100 0.103 0.000 1.025 254 Y CB 2.247 40.720 38.460 0.022 0.000 1.266 254 Y HN 0.513 nan 8.280 nan 0.000 0.448 255 T N 2.766 117.450 114.554 0.217 0.000 2.864 255 T HA 0.685 5.035 4.350 0.000 0.000 0.299 255 T C -1.817 172.949 174.700 0.110 0.000 1.166 255 T CA -0.692 61.489 62.100 0.134 0.000 1.007 255 T CB 0.885 69.800 68.868 0.079 0.000 1.219 255 T HN 0.533 nan 8.240 nan 0.000 0.506 256 L N 3.621 124.893 121.223 0.082 0.000 2.265 256 L HA 0.549 4.889 4.340 0.000 0.000 0.289 256 L C 0.159 177.087 176.870 0.097 0.000 1.033 256 L CA -0.771 54.118 54.840 0.082 0.000 0.814 256 L CB 1.524 43.619 42.059 0.059 0.000 1.203 256 L HN 0.728 nan 8.230 nan 0.000 0.423 257 S N 3.456 119.231 115.700 0.126 0.000 2.454 257 S HA 0.509 4.980 4.470 0.000 0.000 0.306 257 S C -0.640 174.063 174.600 0.170 0.000 1.100 257 S CA -0.853 57.488 58.200 0.235 0.000 1.087 257 S CB 1.987 65.370 63.200 0.304 0.000 1.019 257 S HN 0.442 nan 8.310 nan 0.000 0.480 258 L N 3.904 125.184 121.223 0.094 0.000 2.456 258 L HA 0.338 4.678 4.340 0.000 0.000 0.277 258 L C 1.308 178.151 176.870 -0.044 0.000 1.124 258 L CA 0.366 55.196 54.840 -0.017 0.000 0.880 258 L CB -0.022 41.959 42.059 -0.130 0.000 1.192 258 L HN 0.864 nan 8.230 nan 0.000 0.463 259 K N 3.285 123.696 120.400 0.018 0.000 2.173 259 K HA -0.241 4.079 4.320 0.000 0.000 0.207 259 K C 1.539 178.131 176.600 -0.014 0.000 1.046 259 K CA 1.328 57.623 56.287 0.013 0.000 0.929 259 K CB -0.257 32.240 32.500 -0.005 0.000 0.720 259 K HN 0.492 nan 8.250 nan 0.000 0.453 260 L N 1.525 122.728 121.223 -0.033 0.000 2.046 260 L HA -0.169 4.171 4.340 0.000 0.000 0.208 260 L C 1.958 178.798 176.870 -0.051 0.000 1.077 260 L CA 1.794 56.623 54.840 -0.018 0.000 0.747 260 L CB -0.307 41.756 42.059 0.006 0.000 0.896 260 L HN 0.082 nan 8.230 nan 0.000 0.432 261 K N -1.560 118.651 120.400 -0.317 0.000 2.044 261 K HA -0.002 4.318 4.320 0.000 0.000 0.204 261 K C 0.116 176.415 176.600 -0.502 0.000 1.049 261 K CA 0.953 56.825 56.287 -0.692 0.000 0.945 261 K CB 0.013 31.414 32.500 -1.832 0.000 0.724 261 K HN 0.143 nan 8.250 nan 0.000 0.440 262 F N 0.809 120.820 119.950 0.102 0.000 2.449 262 F HA 0.258 4.785 4.527 0.000 0.000 0.329 262 F C -2.080 173.779 175.800 0.098 0.000 1.245 262 F CA -2.132 55.967 58.000 0.164 0.000 1.193 262 F CB 1.288 40.320 39.000 0.054 0.000 1.425 262 F HN -0.079 nan 8.300 nan 0.000 0.544 263 P HA -0.149 nan 4.420 nan 0.000 0.225 263 P C 1.435 178.804 177.300 0.114 0.000 1.156 263 P CA 1.239 64.407 63.100 0.112 0.000 0.787 263 P CB -0.150 31.588 31.700 0.064 0.000 0.802 264 H N -1.282 117.710 119.070 -0.130 0.000 2.546 264 H HA 0.068 4.624 4.556 0.000 0.000 0.277 264 H C 0.346 175.639 175.328 -0.058 0.000 1.004 264 H CA -0.079 55.900 56.048 -0.117 0.000 1.231 264 H CB -1.659 27.985 29.762 -0.197 0.000 1.382 264 H HN -0.120 nan 8.280 nan 0.000 0.580 265 V N 3.338 123.049 119.914 -0.339 0.000 2.584 265 V HA -0.008 4.112 4.120 0.000 0.000 0.303 265 V C 0.593 176.618 176.094 -0.115 0.000 1.035 265 V CA 0.650 62.782 62.300 -0.281 0.000 1.172 265 V CB -0.090 31.616 31.823 -0.195 0.000 0.896 265 V HN 0.404 nan 8.190 nan 0.000 0.486 266 R N 2.619 123.063 120.500 -0.093 0.000 2.651 266 R HA 0.367 4.707 4.340 0.000 0.000 0.278 266 R C -0.427 175.854 176.300 -0.032 0.000 1.010 266 R CA -0.750 55.324 56.100 -0.042 0.000 0.896 266 R CB 1.987 32.272 30.300 -0.025 0.000 1.211 266 R HN 0.631 nan 8.270 nan 0.000 0.456 267 T N 0.684 115.228 114.554 -0.016 0.000 2.946 267 T HA 0.179 4.529 4.350 0.000 0.000 0.311 267 T C 1.291 175.986 174.700 -0.009 0.000 1.063 267 T CA 1.861 63.955 62.100 -0.010 0.000 1.139 267 T CB 0.459 69.328 68.868 0.001 0.000 0.994 267 T HN 0.856 nan 8.240 nan 0.000 0.547 268 G N 1.969 110.763 108.800 -0.010 0.000 2.176 268 G HA2 -0.213 3.747 3.960 0.000 0.000 0.253 268 G HA3 -0.213 3.747 3.960 0.000 0.000 0.253 268 G C -0.009 174.889 174.900 -0.004 0.000 0.979 268 G CA 0.323 45.419 45.100 -0.007 0.000 0.641 268 G HN 0.730 nan 8.290 nan 0.000 0.530 269 E N -0.009 120.188 120.200 -0.005 0.000 2.222 269 E HA 0.664 5.014 4.350 0.000 0.000 0.272 269 E C 0.093 176.703 176.600 0.018 0.000 0.982 269 E CA -0.677 55.729 56.400 0.010 0.000 0.842 269 E CB 1.688 31.392 29.700 0.006 0.000 1.144 269 E HN 0.311 nan 8.360 nan 0.000 0.397 270 V N 4.038 123.988 119.914 0.060 0.000 2.439 270 V HA 0.499 4.620 4.120 0.000 0.000 0.282 270 V C -0.061 176.145 176.094 0.188 0.000 1.039 270 V CA -0.452 61.900 62.300 0.087 0.000 0.913 270 V CB 1.115 32.966 31.823 0.047 0.000 0.983 270 V HN 0.579 nan 8.190 nan 0.000 0.460 271 V N 2.898 122.888 119.914 0.126 0.000 3.141 271 V HA 0.759 4.879 4.120 0.000 0.000 0.312 271 V C -0.596 175.550 176.094 0.088 0.000 1.157 271 V CA -1.156 61.189 62.300 0.074 0.000 1.041 271 V CB 2.149 33.927 31.823 -0.076 0.000 1.071 271 V HN 0.864 nan 8.190 nan 0.000 0.441 272 R N 1.331 121.815 120.500 -0.028 0.000 2.480 272 R HA 0.694 5.034 4.340 0.000 0.000 0.306 272 R C -1.684 174.567 176.300 -0.082 0.000 0.958 272 R CA -0.762 55.319 56.100 -0.033 0.000 0.861 272 R CB 1.739 32.017 30.300 -0.036 0.000 1.171 272 R HN 0.900 nan 8.270 nan 0.000 0.445 273 I N 4.403 124.935 120.570 -0.063 0.000 2.312 273 I HA 0.269 4.439 4.170 0.000 0.000 0.290 273 I C 0.029 176.119 176.117 -0.046 0.000 1.008 273 I CA -0.909 60.335 61.300 -0.093 0.000 1.226 273 I CB 1.436 39.371 38.000 -0.107 0.000 1.371 273 I HN 0.389 nan 8.210 nan 0.000 0.468 274 R N 5.954 126.437 120.500 -0.029 0.000 2.235 274 R HA 0.313 4.653 4.340 0.000 0.000 0.338 274 R C -0.289 176.027 176.300 0.027 0.000 1.087 274 R CA -0.029 56.084 56.100 0.022 0.000 0.948 274 R CB -0.007 30.329 30.300 0.060 0.000 1.099 274 R HN 0.683 nan 8.270 nan 0.000 0.483 275 S N 2.145 117.838 115.700 -0.011 0.000 3.740 275 S HA 0.013 4.483 4.470 0.000 0.000 0.713 275 S C -1.125 173.386 174.600 -0.147 0.000 0.505 275 S CA 0.228 58.409 58.200 -0.032 0.000 1.448 275 S CB -1.391 61.897 63.200 0.146 0.000 0.874 275 S HN 1.058 nan 8.310 nan 0.000 1.048 276 A N 4.235 126.824 122.820 -0.385 0.000 2.423 276 A HA 0.944 5.264 4.320 0.000 0.000 0.304 276 A C 0.087 177.277 177.584 -0.657 0.000 1.104 276 A CA -0.327 51.441 52.037 -0.449 0.000 0.757 276 A CB 2.089 20.817 19.000 -0.453 0.000 1.313 276 A HN 0.829 nan 8.150 nan 0.000 0.423 277 T N 0.544 114.917 114.554 -0.303 0.000 2.893 277 T HA 0.480 4.830 4.350 0.000 0.000 0.291 277 T C -1.207 173.595 174.700 0.170 0.000 1.028 277 T CA -0.077 61.980 62.100 -0.071 0.000 0.995 277 T CB 0.943 69.823 68.868 0.021 0.000 1.051 277 T HN 0.497 nan 8.240 nan 0.000 0.470 278 Y N 2.656 123.146 120.300 0.317 0.000 2.359 278 Y HA 0.233 4.783 4.550 0.000 0.000 0.330 278 Y C 0.480 176.502 175.900 0.202 0.000 1.143 278 Y CA -0.688 57.618 58.100 0.343 0.000 1.318 278 Y CB 0.562 39.237 38.460 0.358 0.000 1.234 278 Y HN 0.475 nan 8.280 nan 0.000 0.522 279 D N 5.995 126.084 120.400 -0.519 0.000 2.393 279 D HA 0.015 4.655 4.640 0.000 0.000 0.232 279 D C 0.636 176.633 176.300 -0.504 0.000 1.192 279 D CA 0.095 53.875 54.000 -0.367 0.000 0.882 279 D CB 0.738 41.382 40.800 -0.260 0.000 1.038 279 D HN 0.715 nan 8.370 nan 0.000 0.499 280 E N 1.441 121.561 120.200 -0.133 0.000 2.097 280 E HA -0.147 4.203 4.350 0.000 0.000 0.196 280 E C 1.177 177.776 176.600 -0.001 0.000 1.000 280 E CA 1.064 57.495 56.400 0.051 0.000 0.804 280 E CB -0.403 29.370 29.700 0.122 0.000 0.740 280 E HN 0.588 nan 8.360 nan 0.000 0.454 281 T N -0.249 114.280 114.554 -0.042 0.000 4.210 281 T HA 0.187 4.537 4.350 0.000 0.000 0.229 281 T C 0.165 174.824 174.700 -0.070 0.000 0.813 281 T CA -0.220 61.859 62.100 -0.035 0.000 0.888 281 T CB -0.415 68.435 68.868 -0.031 0.000 1.327 281 T HN -0.251 nan 8.240 nan 0.000 0.739 282 S N 1.728 117.380 115.700 -0.081 0.000 2.438 282 S HA 0.535 5.005 4.470 0.000 0.000 0.293 282 S C 0.066 174.644 174.600 -0.038 0.000 1.141 282 S CA -0.644 57.496 58.200 -0.100 0.000 1.080 282 S CB 1.394 64.489 63.200 -0.174 0.000 0.978 282 S HN 0.658 nan 8.310 nan 0.000 0.479 283 T N 2.860 117.382 114.554 -0.053 0.000 2.965 283 T HA 0.330 4.680 4.350 0.000 0.000 0.306 283 T C -0.225 174.441 174.700 -0.057 0.000 0.991 283 T CA -0.323 61.754 62.100 -0.039 0.000 1.001 283 T CB 0.381 69.229 68.868 -0.033 0.000 0.984 283 T HN 0.755 nan 8.240 nan 0.000 0.446 284 Q N 2.506 122.278 119.800 -0.048 0.000 2.494 284 Q HA -0.153 4.187 4.340 0.000 0.000 0.266 284 Q C -0.899 175.047 176.000 -0.089 0.000 1.053 284 Q CA 1.204 56.973 55.803 -0.057 0.000 1.029 284 Q CB -0.731 27.974 28.738 -0.056 0.000 1.423 284 Q HN 0.679 nan 8.270 nan 0.000 0.516 285 K N 0.540 120.880 120.400 -0.100 0.000 2.545 285 K HA 0.139 4.459 4.320 0.000 0.000 0.291 285 K C -1.531 174.997 176.600 -0.121 0.000 1.093 285 K CA -0.517 55.691 56.287 -0.132 0.000 1.012 285 K CB 0.887 33.229 32.500 -0.263 0.000 1.354 285 K HN 0.042 nan 8.250 nan 0.000 0.460 286 K N 2.283 122.586 120.400 -0.162 0.000 2.349 286 K HA 0.303 4.623 4.320 0.000 0.000 0.288 286 K C -0.182 176.331 176.600 -0.144 0.000 1.058 286 K CA -0.333 55.748 56.287 -0.345 0.000 0.953 286 K CB 1.131 33.015 32.500 -1.026 0.000 0.997 286 K HN 0.128 nan 8.250 nan 0.000 0.477 287 V N 5.173 125.060 119.914 -0.045 0.000 2.540 287 V HA 0.356 4.476 4.120 0.000 0.000 0.302 287 V C -0.164 176.046 176.094 0.195 0.000 1.035 287 V CA -0.964 61.400 62.300 0.107 0.000 0.873 287 V CB 1.556 33.373 31.823 -0.011 0.000 0.992 287 V HN 0.617 nan 8.190 nan 0.000 0.428 288 L N 5.063 126.450 121.223 0.273 0.000 2.334 288 L HA 0.626 4.966 4.340 0.000 0.000 0.275 288 L C -0.712 176.198 176.870 0.067 0.000 1.036 288 L CA -0.532 54.425 54.840 0.194 0.000 0.807 288 L CB 1.798 43.956 42.059 0.165 0.000 1.231 288 L HN 0.482 nan 8.230 nan 0.000 0.438 289 I N 3.451 124.026 120.570 0.009 0.000 2.418 289 I HA 0.342 4.512 4.170 0.000 0.000 0.287 289 I C -0.235 175.846 176.117 -0.059 0.000 1.008 289 I CA -0.334 60.954 61.300 -0.020 0.000 1.104 289 I CB 1.636 39.623 38.000 -0.022 0.000 1.264 289 I HN 0.362 nan 8.210 nan 0.000 0.438 290 L N 4.422 125.614 121.223 -0.053 0.000 2.416 290 L HA 0.560 4.900 4.340 0.000 0.000 0.262 290 L C 0.308 177.103 176.870 -0.125 0.000 1.093 290 L CA -0.328 54.464 54.840 -0.081 0.000 0.801 290 L CB 1.336 43.380 42.059 -0.024 0.000 1.191 290 L HN 0.552 nan 8.230 nan 0.000 0.459 291 S N -2.042 113.515 115.700 -0.239 0.000 2.715 291 S HA 0.276 4.746 4.470 0.000 0.000 0.307 291 S C 0.782 175.180 174.600 -0.337 0.000 1.119 291 S CA -0.665 57.301 58.200 -0.390 0.000 0.937 291 S CB 1.260 63.893 63.200 -0.944 0.000 1.150 291 S HN 0.768 nan 8.310 nan 0.000 0.521 292 H N 0.971 119.773 119.070 -0.446 0.000 2.387 292 H HA -0.155 4.401 4.556 0.000 0.000 0.299 292 H C 1.715 176.993 175.328 -0.083 0.000 1.099 292 H CA 2.194 58.119 56.048 -0.204 0.000 1.315 292 H CB -1.051 28.677 29.762 -0.057 0.000 1.380 292 H HN 0.833 nan 8.280 nan 0.000 0.513 293 Y N 1.277 121.333 120.300 -0.407 0.000 2.561 293 Y HA 0.316 4.866 4.550 0.000 0.000 0.291 293 Y C 1.183 177.076 175.900 -0.012 0.000 1.141 293 Y CA -0.539 57.378 58.100 -0.306 0.000 1.303 293 Y CB -0.732 37.119 38.460 -1.015 0.000 1.015 293 Y HN -0.054 nan 8.280 nan 0.000 0.547 294 S N 1.857 117.540 115.700 -0.029 0.000 2.563 294 S HA 0.050 4.520 4.470 0.000 0.000 0.269 294 S C -0.034 174.734 174.600 0.280 0.000 1.364 294 S CA -0.021 58.245 58.200 0.109 0.000 1.010 294 S CB 0.100 63.293 63.200 -0.012 0.000 0.877 294 S HN 0.604 nan 8.310 nan 0.000 0.549 295 N N 0.359 119.184 118.700 0.208 0.000 2.367 295 N HA 0.377 5.117 4.740 0.000 0.000 0.278 295 N C -1.799 173.643 175.510 -0.113 0.000 1.117 295 N CA -0.478 52.750 53.050 0.297 0.000 0.867 295 N CB 0.940 39.662 38.487 0.391 0.000 1.649 295 N HN 0.485 nan 8.380 nan 0.000 0.479 296 I N 3.726 124.046 120.570 -0.418 0.000 2.354 296 I HA 0.432 4.602 4.170 0.000 0.000 0.286 296 I C -0.216 175.894 176.117 -0.012 0.000 1.007 296 I CA -0.549 60.472 61.300 -0.464 0.000 1.167 296 I CB 0.992 38.408 38.000 -0.973 0.000 1.320 296 I HN 0.375 nan 8.210 nan 0.000 0.458 297 I N 5.329 125.874 120.570 -0.042 0.000 2.562 297 I HA 0.400 4.570 4.170 0.000 0.000 0.301 297 I C 0.614 176.626 176.117 -0.174 0.000 1.003 297 I CA -0.426 60.858 61.300 -0.026 0.000 1.127 297 I CB 2.303 40.214 38.000 -0.148 0.000 1.304 297 I HN 0.541 nan 8.210 nan 0.000 0.446 298 T N 0.891 115.376 114.554 -0.114 0.000 2.922 298 T HA 0.657 5.007 4.350 0.000 0.000 0.281 298 T C -0.641 173.849 174.700 -0.349 0.000 1.005 298 T CA -0.590 61.435 62.100 -0.125 0.000 0.982 298 T CB 1.290 70.209 68.868 0.084 0.000 1.158 298 T HN 0.179 nan 8.240 nan 0.000 0.566 299 F N 0.478 120.459 119.950 0.052 0.000 2.532 299 F HA 0.523 5.050 4.527 0.000 0.000 0.321 299 F C 0.748 176.537 175.800 -0.017 0.000 1.089 299 F CA -1.683 56.346 58.000 0.049 0.000 0.926 299 F CB 1.293 40.358 39.000 0.110 0.000 1.168 299 F HN 0.666 nan 8.300 nan 0.000 0.459 300 I N 0.112 120.710 120.570 0.047 0.000 2.948 300 I HA -0.023 4.147 4.170 0.000 0.000 0.290 300 I C 1.398 177.533 176.117 0.030 0.000 1.226 300 I CA -0.334 60.942 61.300 -0.041 0.000 1.413 300 I CB 0.490 38.369 38.000 -0.202 0.000 1.352 300 I HN 0.807 nan 8.210 nan 0.000 0.597 301 Q N 2.706 122.514 119.800 0.014 0.000 2.308 301 Q HA -0.205 4.135 4.340 0.000 0.000 0.209 301 Q C 1.884 177.901 176.000 0.027 0.000 0.985 301 Q CA 2.236 58.054 55.803 0.025 0.000 0.881 301 Q CB 0.066 28.811 28.738 0.012 0.000 0.917 301 Q HN 0.975 nan 8.270 nan 0.000 0.443 302 S N -1.076 114.638 115.700 0.024 0.000 2.558 302 S HA 0.042 4.512 4.470 0.000 0.000 0.217 302 S C 0.834 175.482 174.600 0.080 0.000 0.975 302 S CA 0.132 58.355 58.200 0.038 0.000 0.912 302 S CB 0.224 63.441 63.200 0.028 0.000 0.776 302 S HN 0.211 nan 8.310 nan 0.000 0.526 303 S N 2.030 117.807 115.700 0.129 0.000 2.629 303 S HA 0.063 4.533 4.470 0.000 0.000 0.302 303 S C 1.104 175.696 174.600 -0.013 0.000 1.244 303 S CA -0.280 58.011 58.200 0.152 0.000 1.098 303 S CB 0.471 63.771 63.200 0.168 0.000 0.858 303 S HN 0.613 nan 8.310 nan 0.000 0.502 304 K N 3.992 124.361 120.400 -0.050 0.000 2.103 304 K HA -0.087 4.233 4.320 0.000 0.000 0.204 304 K C 1.840 178.353 176.600 -0.146 0.000 1.052 304 K CA 0.992 57.228 56.287 -0.086 0.000 0.945 304 K CB -0.184 32.264 32.500 -0.086 0.000 0.722 304 K HN 0.647 nan 8.250 nan 0.000 0.443 305 L N 1.332 122.413 121.223 -0.236 0.000 1.994 305 L HA -0.096 4.244 4.340 0.000 0.000 0.208 305 L C 2.266 178.923 176.870 -0.355 0.000 1.071 305 L CA 2.184 56.827 54.840 -0.328 0.000 0.745 305 L CB -0.855 40.903 42.059 -0.500 0.000 0.892 305 L HN 0.215 nan 8.230 nan 0.000 0.431 306 A N -0.837 121.717 122.820 -0.444 0.000 1.933 306 A HA -0.223 4.097 4.320 0.000 0.000 0.218 306 A C 2.297 179.802 177.584 -0.131 0.000 1.175 306 A CA 1.924 53.785 52.037 -0.293 0.000 0.628 306 A CB -0.485 18.412 19.000 -0.171 0.000 0.814 306 A HN 0.536 nan 8.150 nan 0.000 0.444 307 K N -0.362 119.976 120.400 -0.103 0.000 2.025 307 K HA -0.119 4.201 4.320 0.000 0.000 0.207 307 K C 1.982 178.545 176.600 -0.061 0.000 1.049 307 K CA 1.480 57.731 56.287 -0.060 0.000 0.933 307 K CB -0.209 32.264 32.500 -0.045 0.000 0.714 307 K HN 0.587 nan 8.250 nan 0.000 0.438 308 E N 0.681 120.834 120.200 -0.077 0.000 2.085 308 E HA -0.189 4.161 4.350 0.000 0.000 0.194 308 E C 1.879 178.443 176.600 -0.059 0.000 0.994 308 E CA 0.951 57.313 56.400 -0.064 0.000 0.801 308 E CB -0.026 29.631 29.700 -0.071 0.000 0.743 308 E HN 0.072 nan 8.360 nan 0.000 0.453 309 L N 0.585 121.761 121.223 -0.078 0.000 2.217 309 L HA -0.107 4.233 4.340 0.000 0.000 0.211 309 L C 2.145 178.989 176.870 -0.043 0.000 1.107 309 L CA 1.423 56.224 54.840 -0.063 0.000 0.783 309 L CB -0.295 41.710 42.059 -0.090 0.000 0.919 309 L HN -0.026 nan 8.230 nan 0.000 0.442 310 R N -1.122 119.353 120.500 -0.042 0.000 2.115 310 R HA -0.001 4.339 4.340 0.000 0.000 0.226 310 R C 2.243 178.531 176.300 -0.021 0.000 1.100 310 R CA 1.100 57.185 56.100 -0.025 0.000 0.980 310 R CB -0.388 29.901 30.300 -0.019 0.000 0.875 310 R HN 0.336 nan 8.270 nan 0.000 0.445 311 A N 1.026 123.831 122.820 -0.024 0.000 1.903 311 A HA -0.040 4.280 4.320 0.000 0.000 0.213 311 A C 1.713 179.286 177.584 -0.018 0.000 1.185 311 A CA 0.889 52.914 52.037 -0.019 0.000 0.628 311 A CB 0.039 19.026 19.000 -0.021 0.000 0.830 311 A HN -0.007 nan 8.150 nan 0.000 0.446 312 K N -0.097 120.290 120.400 -0.021 0.000 2.116 312 K HA 0.138 4.458 4.320 0.000 0.000 0.203 312 K C 0.377 176.970 176.600 -0.012 0.000 1.052 312 K CA 0.474 56.751 56.287 -0.017 0.000 0.952 312 K CB -0.244 32.245 32.500 -0.019 0.000 0.729 312 K HN 0.493 nan 8.250 nan 0.000 0.446 313 I N 2.802 123.364 120.570 -0.014 0.000 2.325 313 I HA 0.029 4.199 4.170 0.000 0.000 0.291 313 I C 0.535 176.647 176.117 -0.009 0.000 1.019 313 I CA -0.236 61.059 61.300 -0.010 0.000 1.302 313 I CB 0.914 38.908 38.000 -0.011 0.000 1.401 313 I HN -0.003 nan 8.210 nan 0.000 0.485 314 Q N 4.261 124.057 119.800 -0.006 0.000 2.962 314 Q HA 0.504 4.844 4.340 0.000 0.000 0.282 314 Q C -1.086 174.911 176.000 -0.005 0.000 1.058 314 Q CA -0.679 55.121 55.803 -0.005 0.000 0.854 314 Q CB 1.984 30.720 28.738 -0.004 0.000 1.441 314 Q HN 0.482 nan 8.270 nan 0.000 0.497 315 D N 0.055 120.453 120.400 -0.003 0.000 2.738 315 D HA 0.425 5.065 4.640 0.000 0.000 0.237 315 D C -1.433 174.868 176.300 0.002 0.000 1.123 315 D CA -0.154 53.844 54.000 -0.003 0.000 0.856 315 D CB 1.908 42.706 40.800 -0.004 0.000 1.552 315 D HN 0.341 nan 8.370 nan 0.000 0.480 316 D N 0.000 120.402 120.400 0.004 0.000 6.856 316 D HA 0.000 4.640 4.640 0.000 0.000 0.175 316 D CA 0.000 54.004 54.000 0.006 0.000 0.868 316 D CB 0.000 40.803 40.800 0.006 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683