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 2akc_1_C DATA FIRST_RESID 23 DATA SEQUENCE MQPFHSPEES VNSQFYLPPP PGNDDPAFRY DKEAYFKGYA IKGSPRWKQA DATA SEQUENCE AEDADISVEN IARIFSPVVG AKISPKDTPE TWNMLQNLLK VGGYYATASA DATA SEQUENCE KKYYMRTRPF VLFNHSTcRP EDENTLRKDG SYPSGHTAYS TLLALVLSQA DATA SEQUENCE RPERAQELAR RGWEFGQSRV IcGAHWQSDV DAGRYVGAVE FARLQTIPAF DATA SEQUENCE QKSLAKVREE LNDKNNLLS 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.226 176.300 -0.124 0.000 1.140 23 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 23 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 24 Q N 1.238 120.937 119.800 -0.168 0.000 2.353 24 Q HA 0.731 5.075 4.340 0.007 0.000 0.268 24 Q C -2.511 173.338 176.000 -0.250 0.000 1.045 24 Q CA -1.794 53.917 55.803 -0.152 0.000 0.811 24 Q CB 2.300 30.983 28.738 -0.092 0.000 1.305 24 Q HN 0.185 nan 8.270 nan 0.000 0.447 25 P HA -0.049 nan 4.420 nan 0.000 0.265 25 P C -0.316 176.885 177.300 -0.165 0.000 1.187 25 P CA 0.247 63.224 63.100 -0.206 0.000 0.766 25 P CB 0.293 31.995 31.700 0.003 0.000 0.820 26 F N 1.109 121.020 119.950 -0.066 0.000 2.216 26 F HA -0.077 4.455 4.527 0.008 0.000 0.300 26 F C 1.536 177.390 175.800 0.090 0.000 1.085 26 F CA 1.610 59.624 58.000 0.024 0.000 1.326 26 F CB -0.656 38.387 39.000 0.071 0.000 1.027 26 F HN 0.492 nan 8.300 nan 0.000 0.497 27 H N -4.328 114.915 119.070 0.287 0.000 2.981 27 H HA 0.539 5.099 4.556 0.006 0.000 0.327 27 H C -0.404 175.071 175.328 0.244 0.000 1.342 27 H CA -1.522 54.653 56.048 0.211 0.000 1.123 27 H CB 0.461 30.326 29.762 0.171 0.000 1.851 27 H HN -0.173 nan 8.280 nan 0.000 0.531 28 S N -0.239 115.674 115.700 0.355 0.000 2.669 28 S HA 0.316 4.791 4.470 0.007 0.000 0.270 28 S C -1.808 172.860 174.600 0.113 0.000 1.225 28 S CA -1.095 57.198 58.200 0.156 0.000 0.991 28 S CB 1.454 64.680 63.200 0.045 0.000 0.987 28 S HN 0.583 nan 8.310 nan 0.000 0.552 29 P HA -0.093 nan 4.420 nan 0.000 0.216 29 P C 0.788 178.046 177.300 -0.070 0.000 1.153 29 P CA 1.315 64.188 63.100 -0.379 0.000 0.858 29 P CB -0.065 31.338 31.700 -0.495 0.000 0.789 30 E N -0.561 119.605 120.200 -0.056 0.000 2.347 30 E HA -0.124 4.231 4.350 0.007 0.000 0.196 30 E C 1.397 177.984 176.600 -0.021 0.000 1.008 30 E CA 0.779 57.161 56.400 -0.030 0.000 0.852 30 E CB -0.672 29.008 29.700 -0.033 0.000 0.783 30 E HN 0.454 nan 8.360 nan 0.000 0.505 31 E N 0.404 120.607 120.200 0.005 0.000 2.479 31 E HA 0.053 4.408 4.350 0.007 0.000 0.193 31 E C -0.036 176.406 176.600 -0.263 0.000 1.049 31 E CA -0.032 56.319 56.400 -0.083 0.000 0.870 31 E CB 0.349 30.033 29.700 -0.027 0.000 0.944 31 E HN 0.144 nan 8.360 nan 0.000 0.492 32 S N -0.070 115.551 115.700 -0.133 0.000 2.610 32 S HA 0.315 4.789 4.470 0.007 0.000 0.273 32 S C 0.361 174.943 174.600 -0.030 0.000 1.274 32 S CA -0.971 57.161 58.200 -0.113 0.000 1.023 32 S CB 1.833 65.149 63.200 0.193 0.000 0.962 32 S HN -0.118 nan 8.310 nan 0.000 0.523 33 V N 2.948 122.867 119.914 0.010 0.000 2.585 33 V HA 0.098 4.222 4.120 0.007 0.000 0.296 33 V C 0.888 177.090 176.094 0.180 0.000 1.035 33 V CA -0.541 61.813 62.300 0.089 0.000 1.084 33 V CB -0.166 31.727 31.823 0.116 0.000 0.953 33 V HN 0.956 nan 8.190 nan 0.000 0.483 34 N N 3.751 122.521 118.700 0.117 0.000 2.406 34 N HA -0.034 4.710 4.740 0.007 0.000 0.274 34 N C 1.409 176.897 175.510 -0.037 0.000 1.249 34 N CA 0.771 53.856 53.050 0.057 0.000 0.951 34 N CB 0.937 39.439 38.487 0.026 0.000 1.241 34 N HN 0.818 nan 8.380 nan 0.000 0.485 35 S N 2.735 118.318 115.700 -0.196 0.000 2.402 35 S HA -0.171 4.303 4.470 0.007 0.000 0.229 35 S C 1.468 175.797 174.600 -0.452 0.000 1.021 35 S CA 0.529 58.333 58.200 -0.660 0.000 0.974 35 S CB -0.207 62.813 63.200 -0.300 0.000 0.800 35 S HN 0.632 nan 8.310 nan 0.000 0.484 36 Q N 0.121 119.817 119.800 -0.173 0.000 2.291 36 Q HA -0.062 4.282 4.340 0.007 0.000 0.206 36 Q C 1.610 177.559 176.000 -0.084 0.000 0.976 36 Q CA 1.108 56.841 55.803 -0.116 0.000 0.875 36 Q CB -0.326 28.262 28.738 -0.249 0.000 0.927 36 Q HN 0.701 nan 8.270 nan 0.000 0.450 37 F N 0.444 120.286 119.950 -0.181 0.000 2.179 37 F HA -0.160 4.371 4.527 0.007 0.000 0.292 37 F C 1.788 177.610 175.800 0.038 0.000 1.089 37 F CA 1.208 59.169 58.000 -0.065 0.000 1.295 37 F CB -0.406 38.590 39.000 -0.008 0.000 1.041 37 F HN 0.165 nan 8.300 nan 0.000 0.487 38 Y N -0.267 120.248 120.300 0.357 0.000 2.482 38 Y HA 0.389 4.944 4.550 0.008 0.000 0.270 38 Y C -0.135 175.883 175.900 0.196 0.000 1.152 38 Y CA -0.672 57.597 58.100 0.281 0.000 1.292 38 Y CB -1.034 37.642 38.460 0.361 0.000 1.070 38 Y HN -0.122 nan 8.280 nan 0.000 0.528 39 L N 3.895 125.151 121.223 0.056 0.000 2.343 39 L HA 0.431 4.776 4.340 0.007 0.000 0.275 39 L C -2.007 174.953 176.870 0.150 0.000 1.056 39 L CA -2.242 52.690 54.840 0.154 0.000 0.804 39 L CB 1.338 43.442 42.059 0.075 0.000 1.203 39 L HN -0.013 nan 8.230 nan 0.000 0.440 40 P HA 0.269 nan 4.420 nan 0.000 0.276 40 P C -2.701 174.614 177.300 0.025 0.000 1.252 40 P CA -1.469 61.671 63.100 0.067 0.000 0.802 40 P CB 0.083 31.801 31.700 0.030 0.000 1.035 41 P HA 0.191 nan 4.420 nan 0.000 0.272 41 P C -2.333 174.544 177.300 -0.705 0.000 1.240 41 P CA -1.405 61.408 63.100 -0.478 0.000 0.791 41 P CB -0.907 30.650 31.700 -0.239 0.000 0.978 42 P HA 0.258 nan 4.420 nan 0.000 0.274 42 P C -2.464 174.465 177.300 -0.618 0.000 1.231 42 P CA -1.514 60.916 63.100 -1.117 0.000 0.790 42 P CB -1.081 29.837 31.700 -1.302 0.000 0.951 43 P HA 0.169 nan 4.420 nan 0.000 0.265 43 P C 0.432 177.431 177.300 -0.503 0.000 1.193 43 P CA 0.410 63.324 63.100 -0.309 0.000 0.765 43 P CB 0.171 31.804 31.700 -0.112 0.000 0.823 44 G N 1.556 110.103 108.800 -0.421 0.000 2.491 44 G HA2 0.184 4.148 3.960 0.007 0.000 0.327 44 G HA3 0.184 4.148 3.960 0.007 0.000 0.327 44 G C 0.932 175.534 174.900 -0.496 0.000 1.189 44 G CA -0.516 44.259 45.100 -0.542 0.000 0.956 44 G HN 0.651 nan 8.290 nan 0.000 0.491 45 N N -0.229 118.169 118.700 -0.504 0.000 2.161 45 N HA -0.298 4.446 4.740 0.007 0.000 0.199 45 N C 0.695 176.282 175.510 0.128 0.000 0.990 45 N CA 2.267 55.242 53.050 -0.125 0.000 0.902 45 N CB -0.189 38.250 38.487 -0.079 0.000 1.074 45 N HN 0.331 nan 8.380 nan 0.000 0.556 46 D N 0.369 120.786 120.400 0.028 0.000 2.340 46 D HA 0.081 4.725 4.640 0.007 0.000 0.217 46 D C -0.604 175.727 176.300 0.053 0.000 1.081 46 D CA 0.147 54.180 54.000 0.055 0.000 0.842 46 D CB -0.166 40.647 40.800 0.021 0.000 0.934 46 D HN 0.386 nan 8.370 nan 0.000 0.511 47 D N 0.741 121.171 120.400 0.049 0.000 2.382 47 D HA 0.047 4.691 4.640 0.007 0.000 0.245 47 D C -1.339 175.016 176.300 0.091 0.000 1.120 47 D CA -1.578 52.448 54.000 0.042 0.000 0.890 47 D CB 1.325 42.125 40.800 0.001 0.000 1.201 47 D HN -0.080 nan 8.370 nan 0.000 0.433 48 P HA -0.181 nan 4.420 nan 0.000 0.216 48 P C 1.047 178.423 177.300 0.127 0.000 1.153 48 P CA 1.671 64.819 63.100 0.080 0.000 0.858 48 P CB 0.230 31.961 31.700 0.051 0.000 0.789 49 A N -1.646 121.253 122.820 0.132 0.000 1.972 49 A HA -0.195 4.129 4.320 0.007 0.000 0.219 49 A C 2.044 179.744 177.584 0.194 0.000 1.169 49 A CA 1.229 53.382 52.037 0.192 0.000 0.635 49 A CB -1.706 17.376 19.000 0.137 0.000 0.810 49 A HN 0.134 nan 8.150 nan 0.000 0.446 50 F N 0.744 120.673 119.950 -0.034 0.000 2.206 50 F HA -0.022 4.509 4.527 0.007 0.000 0.298 50 F C 2.289 178.074 175.800 -0.025 0.000 1.090 50 F CA 1.093 59.016 58.000 -0.129 0.000 1.323 50 F CB -0.239 38.635 39.000 -0.211 0.000 1.028 50 F HN 0.139 nan 8.300 nan 0.000 0.492 51 R N -1.324 119.165 120.500 -0.019 0.000 2.096 51 R HA -0.228 4.116 4.340 0.007 0.000 0.235 51 R C 2.124 178.457 176.300 0.055 0.000 1.127 51 R CA 1.692 57.773 56.100 -0.031 0.000 0.968 51 R CB -1.106 29.232 30.300 0.062 0.000 0.861 51 R HN 0.376 nan 8.270 nan 0.000 0.440 52 Y N 2.483 122.780 120.300 -0.005 0.000 2.181 52 Y HA -0.201 4.353 4.550 0.007 0.000 0.288 52 Y C 1.601 177.547 175.900 0.076 0.000 1.146 52 Y CA 1.256 59.385 58.100 0.048 0.000 1.164 52 Y CB -0.426 38.073 38.460 0.064 0.000 0.982 52 Y HN -0.025 nan 8.280 nan 0.000 0.515 53 D N 0.218 120.528 120.400 -0.150 0.000 2.123 53 D HA -0.174 4.470 4.640 0.007 0.000 0.196 53 D C 2.082 178.446 176.300 0.106 0.000 0.992 53 D CA 1.564 55.506 54.000 -0.096 0.000 0.833 53 D CB -0.096 40.646 40.800 -0.098 0.000 0.954 53 D HN 0.415 nan 8.370 nan 0.000 0.455 54 K N 0.431 120.806 120.400 -0.043 0.000 2.057 54 K HA -0.098 4.226 4.320 0.007 0.000 0.206 54 K C 2.019 178.816 176.600 0.328 0.000 1.050 54 K CA 0.688 57.100 56.287 0.208 0.000 0.935 54 K CB 0.085 32.641 32.500 0.094 0.000 0.715 54 K HN 0.078 nan 8.250 nan 0.000 0.439 55 E N 0.650 120.987 120.200 0.229 0.000 2.072 55 E HA -0.132 4.223 4.350 0.007 0.000 0.191 55 E C 2.031 178.761 176.600 0.216 0.000 0.985 55 E CA 1.040 57.595 56.400 0.259 0.000 0.801 55 E CB -0.125 29.715 29.700 0.234 0.000 0.750 55 E HN 0.274 nan 8.360 nan 0.000 0.452 56 A N 0.527 123.409 122.820 0.104 0.000 1.972 56 A HA -0.215 4.109 4.320 0.007 0.000 0.219 56 A C 2.101 179.743 177.584 0.096 0.000 1.169 56 A CA 1.490 53.554 52.037 0.046 0.000 0.635 56 A CB -0.732 18.154 19.000 -0.190 0.000 0.810 56 A HN 0.373 nan 8.150 nan 0.000 0.446 57 Y N -0.665 119.630 120.300 -0.010 0.000 2.133 57 Y HA -0.151 4.403 4.550 0.007 0.000 0.287 57 Y C 1.842 177.654 175.900 -0.147 0.000 1.134 57 Y CA 1.772 59.794 58.100 -0.130 0.000 1.133 57 Y CB -0.524 37.772 38.460 -0.274 0.000 0.987 57 Y HN 0.245 nan 8.280 nan 0.000 0.502 58 F N 0.862 120.766 119.950 -0.077 0.000 2.234 58 F HA -0.065 4.467 4.527 0.007 0.000 0.299 58 F C 2.492 178.249 175.800 -0.072 0.000 1.087 58 F CA 1.685 59.590 58.000 -0.158 0.000 1.340 58 F CB -0.554 38.411 39.000 -0.059 0.000 1.031 58 F HN 0.008 nan 8.300 nan 0.000 0.500 59 K N 0.210 120.695 120.400 0.142 0.000 2.148 59 K HA -0.076 4.249 4.320 0.007 0.000 0.204 59 K C 2.306 178.939 176.600 0.055 0.000 1.050 59 K CA 1.227 57.575 56.287 0.101 0.000 0.942 59 K CB -0.488 32.082 32.500 0.116 0.000 0.724 59 K HN 0.327 nan 8.250 nan 0.000 0.446 60 G N -0.565 108.246 108.800 0.019 0.000 2.453 60 G HA2 -0.233 3.732 3.960 0.007 0.000 0.215 60 G HA3 -0.233 3.732 3.960 0.007 0.000 0.215 60 G C 1.217 176.159 174.900 0.070 0.000 1.147 60 G CA 0.169 45.295 45.100 0.043 0.000 0.802 60 G HN 0.357 nan 8.290 nan 0.000 0.535 61 Y N 2.002 122.172 120.300 -0.217 0.000 2.439 61 Y HA 0.216 4.770 4.550 0.007 0.000 0.292 61 Y C 2.696 178.461 175.900 -0.225 0.000 1.130 61 Y CA 0.564 58.513 58.100 -0.253 0.000 1.254 61 Y CB -0.022 38.158 38.460 -0.465 0.000 1.000 61 Y HN 0.231 nan 8.280 nan 0.000 0.554 62 A N 0.847 123.608 122.820 -0.099 0.000 1.898 62 A HA -0.108 4.216 4.320 0.007 0.000 0.216 62 A C 1.898 179.350 177.584 -0.219 0.000 1.181 62 A CA 1.533 53.485 52.037 -0.143 0.000 0.620 62 A CB -1.286 17.696 19.000 -0.030 0.000 0.819 62 A HN 0.582 nan 8.150 nan 0.000 0.442 63 I N -2.353 118.126 120.570 -0.152 0.000 3.764 63 I HA 0.220 4.395 4.170 0.007 0.000 0.312 63 I C 0.444 176.397 176.117 -0.273 0.000 1.340 63 I CA -0.321 60.896 61.300 -0.138 0.000 1.195 63 I CB -0.552 37.441 38.000 -0.011 0.000 1.068 63 I HN 0.048 nan 8.210 nan 0.000 0.421 64 K N 1.968 121.992 120.400 -0.626 0.000 2.489 64 K HA 0.188 4.512 4.320 0.007 0.000 0.278 64 K C 1.383 177.408 176.600 -0.957 0.000 1.000 64 K CA 1.298 56.776 56.287 -1.349 0.000 1.012 64 K CB 0.273 31.866 32.500 -1.512 0.000 0.903 64 K HN 0.572 nan 8.250 nan 0.000 0.485 65 G N 1.925 110.029 108.800 -1.159 0.000 2.234 65 G HA2 -0.346 3.618 3.960 0.007 0.000 0.260 65 G HA3 -0.346 3.618 3.960 0.007 0.000 0.260 65 G C 0.160 174.965 174.900 -0.160 0.000 0.987 65 G CA 0.613 45.435 45.100 -0.463 0.000 0.625 65 G HN 0.889 nan 8.290 nan 0.000 0.532 66 S N 0.607 116.239 115.700 -0.112 0.000 2.617 66 S HA 0.575 5.049 4.470 0.007 0.000 0.259 66 S C -0.653 173.994 174.600 0.078 0.000 1.301 66 S CA -0.255 57.939 58.200 -0.010 0.000 0.984 66 S CB 1.660 64.855 63.200 -0.009 0.000 0.954 66 S HN 0.022 nan 8.310 nan 0.000 0.572 67 P HA -0.038 nan 4.420 nan 0.000 0.215 67 P C 1.686 179.028 177.300 0.069 0.000 1.153 67 P CA 0.961 64.093 63.100 0.054 0.000 0.853 67 P CB -0.003 31.714 31.700 0.028 0.000 0.788 68 R N -0.726 119.818 120.500 0.074 0.000 2.096 68 R HA -0.141 4.204 4.340 0.007 0.000 0.235 68 R C 2.143 178.497 176.300 0.089 0.000 1.127 68 R CA 1.433 57.572 56.100 0.066 0.000 0.968 68 R CB -1.654 28.685 30.300 0.066 0.000 0.861 68 R HN 0.302 nan 8.270 nan 0.000 0.440 69 W N 1.433 122.697 121.300 -0.061 0.000 2.363 69 W HA -0.170 4.494 4.660 0.008 0.000 0.296 69 W C 0.918 177.394 176.519 -0.072 0.000 1.212 69 W CA 1.467 58.766 57.345 -0.077 0.000 1.260 69 W CB -0.108 29.295 29.460 -0.095 0.000 1.131 69 W HN 0.137 nan 8.180 nan 0.000 0.530 70 K N 0.145 120.643 120.400 0.164 0.000 2.097 70 K HA -0.228 4.097 4.320 0.007 0.000 0.205 70 K C 2.188 178.755 176.600 -0.055 0.000 1.050 70 K CA 1.502 57.822 56.287 0.055 0.000 0.938 70 K CB -0.480 32.072 32.500 0.087 0.000 0.718 70 K HN 0.193 nan 8.250 nan 0.000 0.442 71 Q N 0.446 120.218 119.800 -0.046 0.000 2.167 71 Q HA -0.112 4.232 4.340 0.007 0.000 0.202 71 Q C 1.924 177.830 176.000 -0.156 0.000 0.970 71 Q CA 1.207 56.966 55.803 -0.075 0.000 0.855 71 Q CB -0.004 28.708 28.738 -0.044 0.000 0.911 71 Q HN 0.322 nan 8.270 nan 0.000 0.438 72 A N 0.491 123.181 122.820 -0.217 0.000 1.969 72 A HA -0.060 4.264 4.320 0.007 0.000 0.218 72 A C 2.196 179.560 177.584 -0.366 0.000 1.169 72 A CA 1.408 53.251 52.037 -0.323 0.000 0.635 72 A CB -0.658 18.103 19.000 -0.397 0.000 0.810 72 A HN 0.514 nan 8.150 nan 0.000 0.445 73 A N -0.110 122.492 122.820 -0.362 0.000 1.898 73 A HA -0.138 4.186 4.320 0.007 0.000 0.216 73 A C 1.931 179.413 177.584 -0.169 0.000 1.181 73 A CA 1.533 53.394 52.037 -0.293 0.000 0.620 73 A CB -0.445 18.411 19.000 -0.240 0.000 0.819 73 A HN 0.616 nan 8.150 nan 0.000 0.442 74 E N -0.139 119.985 120.200 -0.128 0.000 2.072 74 E HA -0.176 4.178 4.350 0.007 0.000 0.191 74 E C 1.387 177.950 176.600 -0.062 0.000 0.985 74 E CA 1.144 57.508 56.400 -0.060 0.000 0.801 74 E CB -0.226 29.454 29.700 -0.033 0.000 0.750 74 E HN 0.500 nan 8.360 nan 0.000 0.452 75 D N 0.629 120.918 120.400 -0.185 0.000 2.218 75 D HA -0.124 4.520 4.640 0.007 0.000 0.204 75 D C 1.743 177.864 176.300 -0.297 0.000 0.976 75 D CA 1.061 54.812 54.000 -0.415 0.000 0.853 75 D CB -0.225 40.084 40.800 -0.819 0.000 0.939 75 D HN 0.158 nan 8.370 nan 0.000 0.481 76 A N 0.402 123.119 122.820 -0.172 0.000 2.070 76 A HA -0.130 4.194 4.320 0.007 0.000 0.220 76 A C 1.092 178.786 177.584 0.184 0.000 1.159 76 A CA 0.648 52.676 52.037 -0.015 0.000 0.656 76 A CB -0.142 18.770 19.000 -0.148 0.000 0.800 76 A HN 0.023 nan 8.150 nan 0.000 0.453 77 D N 0.650 121.121 120.400 0.118 0.000 2.365 77 D HA 0.245 4.889 4.640 0.007 0.000 0.237 77 D C 0.822 177.231 176.300 0.181 0.000 1.190 77 D CA -0.393 53.685 54.000 0.130 0.000 0.867 77 D CB 0.203 41.054 40.800 0.084 0.000 1.050 77 D HN 0.488 nan 8.370 nan 0.000 0.491 78 I N 1.003 121.654 120.570 0.135 0.000 3.855 78 I HA 0.153 4.327 4.170 0.007 0.000 0.327 78 I C 0.461 176.594 176.117 0.027 0.000 1.359 78 I CA -0.665 60.694 61.300 0.098 0.000 1.142 78 I CB -0.358 37.587 38.000 -0.092 0.000 1.041 78 I HN 0.109 nan 8.210 nan 0.000 0.403 79 S N 0.507 116.228 115.700 0.035 0.000 2.568 79 S HA 0.070 4.544 4.470 0.007 0.000 0.282 79 S C 1.236 175.810 174.600 -0.044 0.000 1.338 79 S CA -0.115 58.082 58.200 -0.005 0.000 1.045 79 S CB 2.175 65.392 63.200 0.028 0.000 0.873 79 S HN 0.236 nan 8.310 nan 0.000 0.516 80 V N 2.297 122.122 119.914 -0.149 0.000 2.380 80 V HA -0.230 3.895 4.120 0.007 0.000 0.251 80 V C 2.265 178.172 176.094 -0.312 0.000 1.063 80 V CA 2.727 64.810 62.300 -0.362 0.000 1.055 80 V CB -1.089 30.316 31.823 -0.698 0.000 0.657 80 V HN 0.981 nan 8.190 nan 0.000 0.455 81 E N 0.466 120.639 120.200 -0.045 0.000 2.058 81 E HA -0.230 4.124 4.350 0.007 0.000 0.194 81 E C 2.053 178.731 176.600 0.129 0.000 0.997 81 E CA 1.910 58.415 56.400 0.175 0.000 0.801 81 E CB -0.533 29.297 29.700 0.217 0.000 0.746 81 E HN 0.755 nan 8.360 nan 0.000 0.450 82 N N -0.204 118.554 118.700 0.097 0.000 2.188 82 N HA -0.097 4.647 4.740 0.007 0.000 0.184 82 N C 1.426 177.027 175.510 0.151 0.000 1.018 82 N CA 0.822 53.944 53.050 0.120 0.000 0.858 82 N CB 0.017 38.575 38.487 0.120 0.000 0.989 82 N HN 0.022 nan 8.380 nan 0.000 0.426 83 I N 0.869 121.518 120.570 0.131 0.000 2.226 83 I HA -0.151 4.023 4.170 0.007 0.000 0.245 83 I C 2.255 178.486 176.117 0.190 0.000 1.100 83 I CA 1.105 62.514 61.300 0.181 0.000 1.374 83 I CB -1.737 36.304 38.000 0.070 0.000 1.057 83 I HN 0.167 nan 8.210 nan 0.000 0.413 84 A N 0.769 123.634 122.820 0.076 0.000 1.940 84 A HA -0.251 4.074 4.320 0.007 0.000 0.219 84 A C 2.543 180.241 177.584 0.190 0.000 1.176 84 A CA 1.940 54.058 52.037 0.135 0.000 0.631 84 A CB -0.696 18.423 19.000 0.198 0.000 0.814 84 A HN 0.402 nan 8.150 nan 0.000 0.446 85 R N -0.398 120.205 120.500 0.172 0.000 2.092 85 R HA -0.004 4.340 4.340 0.007 0.000 0.231 85 R C 1.846 178.210 176.300 0.106 0.000 1.119 85 R CA 1.535 57.718 56.100 0.137 0.000 0.970 85 R CB -0.349 30.023 30.300 0.120 0.000 0.864 85 R HN 0.530 nan 8.270 nan 0.000 0.440 86 I N -0.245 120.399 120.570 0.124 0.000 2.286 86 I HA -0.198 3.976 4.170 0.007 0.000 0.245 86 I C 1.274 177.315 176.117 -0.127 0.000 1.104 86 I CA 1.134 62.444 61.300 0.016 0.000 1.397 86 I CB -0.038 38.001 38.000 0.064 0.000 1.072 86 I HN 0.139 nan 8.210 nan 0.000 0.417 87 F N -0.489 119.471 119.950 0.017 0.000 2.754 87 F HA 0.004 4.534 4.527 0.004 0.000 0.297 87 F C 2.677 178.484 175.800 0.013 0.000 1.122 87 F CA 0.548 58.545 58.000 -0.005 0.000 1.400 87 F CB -0.413 38.553 39.000 -0.057 0.000 1.117 87 F HN -0.060 nan 8.300 nan 0.000 0.587 88 S N 0.992 116.796 115.700 0.173 0.000 2.374 88 S HA -0.137 4.337 4.470 0.007 0.000 0.227 88 S C -0.475 174.173 174.600 0.080 0.000 1.037 88 S CA 1.707 59.982 58.200 0.125 0.000 1.024 88 S CB -1.004 62.266 63.200 0.117 0.000 0.861 88 S HN 0.121 nan 8.310 nan 0.000 0.456 89 P HA 0.044 nan 4.420 nan 0.000 0.218 89 P C 1.570 178.879 177.300 0.015 0.000 1.152 89 P CA 0.705 63.818 63.100 0.022 0.000 0.826 89 P CB -0.077 31.622 31.700 -0.001 0.000 0.790 90 V N -0.405 119.511 119.914 0.003 0.000 2.358 90 V HA -0.141 3.983 4.120 0.007 0.000 0.246 90 V C 2.356 178.487 176.094 0.061 0.000 1.047 90 V CA 1.629 63.934 62.300 0.009 0.000 1.035 90 V CB -1.216 30.583 31.823 -0.041 0.000 0.658 90 V HN 0.003 nan 8.190 nan 0.000 0.452 91 V N 0.522 120.494 119.914 0.098 0.000 2.871 91 V HA 0.219 4.343 4.120 0.007 0.000 0.256 91 V C 1.624 177.754 176.094 0.059 0.000 1.082 91 V CA 1.622 63.974 62.300 0.087 0.000 1.105 91 V CB -0.097 31.787 31.823 0.102 0.000 0.713 91 V HN 0.848 nan 8.190 nan 0.000 0.473 92 G N -0.182 108.650 108.800 0.054 0.000 2.149 92 G HA2 0.057 4.021 3.960 0.007 0.000 0.235 92 G HA3 0.057 4.021 3.960 0.007 0.000 0.235 92 G C 0.025 174.950 174.900 0.042 0.000 1.018 92 G CA 0.220 45.344 45.100 0.040 0.000 0.728 92 G HN 1.725 nan 8.290 nan 0.000 0.508 93 A N -0.214 122.638 122.820 0.053 0.000 2.547 93 A HA 0.769 5.093 4.320 0.007 0.000 0.297 93 A C -0.022 177.602 177.584 0.066 0.000 1.056 93 A CA -0.135 51.933 52.037 0.052 0.000 0.688 93 A CB 1.010 20.041 19.000 0.050 0.000 1.282 93 A HN 1.102 nan 8.150 nan 0.000 0.400 94 K N 1.811 122.247 120.400 0.059 0.000 2.350 94 K HA 0.554 4.879 4.320 0.007 0.000 0.279 94 K C -0.987 175.669 176.600 0.094 0.000 1.027 94 K CA 0.189 56.519 56.287 0.071 0.000 0.969 94 K CB 0.638 33.167 32.500 0.050 0.000 0.954 94 K HN 0.479 nan 8.250 nan 0.000 0.474 95 I N 2.628 123.281 120.570 0.140 0.000 2.382 95 I HA 0.156 4.330 4.170 0.007 0.000 0.286 95 I C -0.518 175.759 176.117 0.268 0.000 1.002 95 I CA -0.283 61.143 61.300 0.210 0.000 1.135 95 I CB 1.780 39.925 38.000 0.242 0.000 1.288 95 I HN 0.948 nan 8.210 nan 0.000 0.448 96 S N 5.046 120.844 115.700 0.164 0.000 2.596 96 S HA 0.533 5.007 4.470 0.007 0.000 0.270 96 S C -2.617 171.760 174.600 -0.373 0.000 1.155 96 S CA -1.233 56.877 58.200 -0.150 0.000 0.827 96 S CB 2.173 65.279 63.200 -0.156 0.000 1.130 96 S HN 0.193 nan 8.310 nan 0.000 0.467 97 P HA -0.082 nan 4.420 nan 0.000 0.216 97 P C 1.356 178.448 177.300 -0.348 0.000 1.150 97 P CA 1.237 63.825 63.100 -0.855 0.000 0.837 97 P CB 0.109 31.185 31.700 -1.041 0.000 0.786 98 K N -0.024 120.206 120.400 -0.283 0.000 1.991 98 K HA -0.134 4.190 4.320 0.007 0.000 0.207 98 K C 1.429 177.974 176.600 -0.091 0.000 1.045 98 K CA 1.798 57.992 56.287 -0.155 0.000 0.937 98 K CB -0.543 31.877 32.500 -0.133 0.000 0.720 98 K HN -0.014 nan 8.250 nan 0.000 0.438 99 D N 0.263 120.619 120.400 -0.074 0.000 2.194 99 D HA -0.077 4.567 4.640 0.007 0.000 0.204 99 D C 0.725 177.025 176.300 0.000 0.000 0.964 99 D CA 1.332 55.316 54.000 -0.028 0.000 0.846 99 D CB 0.215 41.006 40.800 -0.015 0.000 0.962 99 D HN 0.416 nan 8.370 nan 0.000 0.490 100 T N -1.341 113.224 114.554 0.019 0.000 3.504 100 T HA 0.233 4.587 4.350 0.007 0.000 0.286 100 T C -2.031 172.732 174.700 0.105 0.000 1.530 100 T CA -1.433 60.707 62.100 0.068 0.000 1.652 100 T CB 1.837 70.769 68.868 0.106 0.000 0.895 100 T HN -0.179 nan 8.240 nan 0.000 0.674 101 P HA -0.151 nan 4.420 nan 0.000 0.216 101 P C 1.216 178.595 177.300 0.131 0.000 1.150 101 P CA 1.257 64.403 63.100 0.077 0.000 0.837 101 P CB 0.483 32.194 31.700 0.019 0.000 0.786 102 E N -0.206 120.050 120.200 0.093 0.000 2.112 102 E HA -0.073 4.281 4.350 0.007 0.000 0.190 102 E C 1.974 178.637 176.600 0.104 0.000 0.979 102 E CA 1.466 57.916 56.400 0.083 0.000 0.814 102 E CB -1.139 28.589 29.700 0.047 0.000 0.762 102 E HN 0.094 nan 8.360 nan 0.000 0.460 103 T N 0.248 114.873 114.554 0.119 0.000 2.904 103 T HA -0.116 4.238 4.350 0.007 0.000 0.267 103 T C 1.277 176.065 174.700 0.147 0.000 1.059 103 T CA 0.891 63.057 62.100 0.111 0.000 1.137 103 T CB -0.391 68.542 68.868 0.108 0.000 0.879 103 T HN 0.386 nan 8.240 nan 0.000 0.467 104 W N 2.347 123.654 121.300 0.011 0.000 2.363 104 W HA -0.109 4.552 4.660 0.003 0.000 0.296 104 W C 1.587 178.110 176.519 0.006 0.000 1.212 104 W CA 0.834 58.185 57.345 0.011 0.000 1.260 104 W CB -0.203 29.261 29.460 0.006 0.000 1.131 104 W HN 0.235 nan 8.180 nan 0.000 0.530 105 N N 0.447 119.238 118.700 0.151 0.000 2.250 105 N HA -0.162 4.582 4.740 0.007 0.000 0.181 105 N C 1.615 177.117 175.510 -0.013 0.000 1.017 105 N CA 1.544 54.614 53.050 0.034 0.000 0.866 105 N CB -0.803 37.709 38.487 0.042 0.000 0.985 105 N HN 0.137 nan 8.380 nan 0.000 0.429 106 M N 1.176 120.809 119.600 0.054 0.000 2.108 106 M HA -0.041 4.443 4.480 0.007 0.000 0.261 106 M C 1.693 178.043 176.300 0.083 0.000 1.066 106 M CA 1.330 56.709 55.300 0.132 0.000 1.107 106 M CB -0.516 32.154 32.600 0.117 0.000 1.356 106 M HN 0.035 nan 8.290 nan 0.000 0.406 107 L N -0.721 120.486 121.223 -0.027 0.000 2.131 107 L HA -0.246 4.099 4.340 0.007 0.000 0.210 107 L C 2.364 179.200 176.870 -0.057 0.000 1.092 107 L CA 1.475 56.279 54.840 -0.060 0.000 0.759 107 L CB -0.810 41.122 42.059 -0.210 0.000 0.903 107 L HN 0.469 nan 8.230 nan 0.000 0.435 108 Q N -1.030 118.676 119.800 -0.156 0.000 2.212 108 Q HA -0.095 4.249 4.340 0.007 0.000 0.199 108 Q C 1.929 177.827 176.000 -0.171 0.000 0.950 108 Q CA 0.619 56.305 55.803 -0.196 0.000 0.863 108 Q CB -0.041 28.569 28.738 -0.212 0.000 0.944 108 Q HN 0.376 nan 8.270 nan 0.000 0.465 109 N N 1.088 119.719 118.700 -0.116 0.000 2.216 109 N HA -0.069 4.675 4.740 0.007 0.000 0.183 109 N C 1.641 177.149 175.510 -0.004 0.000 1.017 109 N CA 0.902 53.864 53.050 -0.148 0.000 0.861 109 N CB 0.065 38.376 38.487 -0.293 0.000 0.986 109 N HN 0.215 nan 8.380 nan 0.000 0.428 110 L N 0.319 121.633 121.223 0.153 0.000 2.201 110 L HA -0.120 4.224 4.340 0.007 0.000 0.212 110 L C 2.220 179.141 176.870 0.085 0.000 1.105 110 L CA 0.366 55.335 54.840 0.216 0.000 0.775 110 L CB -0.302 41.935 42.059 0.296 0.000 0.913 110 L HN 0.170 nan 8.230 nan 0.000 0.440 111 L N 0.100 121.214 121.223 -0.181 0.000 2.141 111 L HA -0.171 4.173 4.340 0.007 0.000 0.209 111 L C 2.412 179.146 176.870 -0.227 0.000 1.094 111 L CA 1.755 56.230 54.840 -0.609 0.000 0.763 111 L CB -0.414 41.184 42.059 -0.769 0.000 0.908 111 L HN 0.034 nan 8.230 nan 0.000 0.437 112 K N -0.697 119.536 120.400 -0.278 0.000 2.021 112 K HA -0.061 4.263 4.320 0.007 0.000 0.205 112 K C 1.986 178.145 176.600 -0.734 0.000 1.047 112 K CA 1.849 57.855 56.287 -0.469 0.000 0.943 112 K CB -0.378 31.783 32.500 -0.564 0.000 0.725 112 K HN 0.346 nan 8.250 nan 0.000 0.439 113 V N -2.274 117.310 119.914 -0.550 0.000 2.488 113 V HA 0.137 4.262 4.120 0.007 0.000 0.246 113 V C 1.948 178.043 176.094 0.001 0.000 1.046 113 V CA 1.816 63.883 62.300 -0.389 0.000 1.053 113 V CB -0.745 30.916 31.823 -0.270 0.000 0.679 113 V HN 0.263 nan 8.190 nan 0.000 0.458 114 G N -0.003 108.819 108.800 0.037 0.000 2.545 114 G HA2 0.197 4.161 3.960 0.007 0.000 0.212 114 G HA3 0.197 4.161 3.960 0.007 0.000 0.212 114 G C 1.456 176.405 174.900 0.082 0.000 1.144 114 G CA 0.661 45.826 45.100 0.108 0.000 0.813 114 G HN 0.703 nan 8.290 nan 0.000 0.531 115 G N -0.244 108.567 108.800 0.019 0.000 2.396 115 G HA2 0.057 4.021 3.960 0.007 0.000 0.214 115 G HA3 0.057 4.021 3.960 0.007 0.000 0.214 115 G C 1.469 176.240 174.900 -0.216 0.000 1.166 115 G CA 0.755 45.782 45.100 -0.121 0.000 0.793 115 G HN 0.405 nan 8.290 nan 0.000 0.533 116 Y N -1.473 118.817 120.300 -0.016 0.000 2.472 116 Y HA 0.282 4.836 4.550 0.006 0.000 0.288 116 Y C 2.606 178.663 175.900 0.260 0.000 1.154 116 Y CA -0.218 57.944 58.100 0.103 0.000 1.238 116 Y CB -0.327 38.193 38.460 0.100 0.000 1.287 116 Y HN 0.027 nan 8.280 nan 0.000 0.524 117 Y N 0.357 120.788 120.300 0.218 0.000 2.145 117 Y HA -0.132 4.423 4.550 0.008 0.000 0.286 117 Y C 2.594 178.589 175.900 0.158 0.000 1.145 117 Y CA 0.594 58.798 58.100 0.174 0.000 1.148 117 Y CB -1.431 37.143 38.460 0.190 0.000 0.981 117 Y HN 0.115 nan 8.280 nan 0.000 0.507 118 A N -0.376 122.638 122.820 0.323 0.000 2.067 118 A HA -0.128 4.196 4.320 0.007 0.000 0.219 118 A C 2.159 179.832 177.584 0.148 0.000 1.158 118 A CA 2.120 54.291 52.037 0.222 0.000 0.661 118 A CB -0.987 18.128 19.000 0.191 0.000 0.801 118 A HN 0.521 nan 8.150 nan 0.000 0.452 119 T N -4.233 110.395 114.554 0.124 0.000 3.022 119 T HA 0.476 4.831 4.350 0.007 0.000 0.250 119 T C 1.808 176.558 174.700 0.083 0.000 1.060 119 T CA 0.963 63.103 62.100 0.065 0.000 1.013 119 T CB -0.071 68.811 68.868 0.024 0.000 0.982 119 T HN 0.455 nan 8.240 nan 0.000 0.508 120 A N 3.224 126.120 122.820 0.126 0.000 1.863 120 A HA -0.190 4.135 4.320 0.007 0.000 0.218 120 A C 2.732 180.374 177.584 0.097 0.000 1.233 120 A CA 3.194 55.306 52.037 0.126 0.000 0.655 120 A CB -1.562 17.523 19.000 0.142 0.000 0.839 120 A HN 0.820 nan 8.150 nan 0.000 0.454 121 S N 0.091 115.831 115.700 0.068 0.000 2.370 121 S HA -0.036 4.438 4.470 0.007 0.000 0.226 121 S C 2.083 176.721 174.600 0.063 0.000 1.033 121 S CA 1.785 60.011 58.200 0.044 0.000 1.011 121 S CB -0.856 62.343 63.200 -0.002 0.000 0.852 121 S HN 1.139 nan 8.310 nan 0.000 0.457 122 A N 1.952 124.816 122.820 0.074 0.000 1.929 122 A HA 0.042 4.366 4.320 0.007 0.000 0.216 122 A C 2.266 180.032 177.584 0.303 0.000 1.176 122 A CA 1.361 53.512 52.037 0.190 0.000 0.628 122 A CB -0.545 18.549 19.000 0.156 0.000 0.816 122 A HN 0.557 nan 8.150 nan 0.000 0.444 123 K N -0.064 120.459 120.400 0.205 0.000 2.009 123 K HA -0.151 4.174 4.320 0.007 0.000 0.210 123 K C 2.002 178.720 176.600 0.196 0.000 1.049 123 K CA 1.889 58.306 56.287 0.216 0.000 0.929 123 K CB -0.171 32.422 32.500 0.154 0.000 0.714 123 K HN 0.413 nan 8.250 nan 0.000 0.440 124 K N -0.644 119.843 120.400 0.145 0.000 2.217 124 K HA -0.137 4.188 4.320 0.007 0.000 0.202 124 K C 1.990 178.636 176.600 0.076 0.000 1.051 124 K CA 0.875 57.224 56.287 0.103 0.000 0.952 124 K CB -0.117 32.434 32.500 0.085 0.000 0.736 124 K HN 0.148 nan 8.250 nan 0.000 0.453 125 Y N 0.012 120.261 120.300 -0.085 0.000 2.200 125 Y HA -0.236 4.318 4.550 0.007 0.000 0.290 125 Y C 1.363 177.082 175.900 -0.301 0.000 1.137 125 Y CA 1.543 59.485 58.100 -0.262 0.000 1.163 125 Y CB 0.065 38.237 38.460 -0.479 0.000 0.988 125 Y HN 0.010 nan 8.280 nan 0.000 0.518 126 Y N -2.139 118.206 120.300 0.075 0.000 2.509 126 Y HA 0.122 4.676 4.550 0.007 0.000 0.270 126 Y C 0.967 176.850 175.900 -0.029 0.000 1.103 126 Y CA 0.035 58.120 58.100 -0.026 0.000 1.278 126 Y CB -0.139 38.361 38.460 0.066 0.000 1.087 126 Y HN -0.136 nan 8.280 nan 0.000 0.542 127 M N 1.393 121.089 119.600 0.159 0.000 2.140 127 M HA -0.298 4.186 4.480 0.007 0.000 0.191 127 M C 0.224 176.580 176.300 0.092 0.000 0.454 127 M CA 0.665 56.025 55.300 0.100 0.000 0.403 127 M CB -1.547 31.069 32.600 0.027 0.000 1.031 127 M HN 0.350 nan 8.290 nan 0.000 0.937 128 R N 0.398 120.989 120.500 0.152 0.000 2.537 128 R HA 0.188 4.532 4.340 0.007 0.000 0.280 128 R C -0.035 176.336 176.300 0.119 0.000 1.058 128 R CA 0.317 56.483 56.100 0.109 0.000 1.057 128 R CB 0.660 31.047 30.300 0.145 0.000 0.973 128 R HN 0.292 nan 8.270 nan 0.000 0.438 129 T N 4.994 119.593 114.554 0.076 0.000 2.916 129 T HA 0.110 4.464 4.350 0.007 0.000 0.303 129 T C 0.361 175.146 174.700 0.141 0.000 1.025 129 T CA -0.054 62.068 62.100 0.036 0.000 1.142 129 T CB 0.445 69.295 68.868 -0.030 0.000 0.947 129 T HN 0.490 nan 8.240 nan 0.000 0.544 130 R N 3.911 124.345 120.500 -0.110 0.000 2.582 130 R HA 0.163 4.507 4.340 0.007 0.000 0.271 130 R C -1.133 174.843 176.300 -0.540 0.000 1.078 130 R CA -1.759 54.166 56.100 -0.290 0.000 1.127 130 R CB 0.380 30.472 30.300 -0.346 0.000 1.038 130 R HN 0.431 nan 8.270 nan 0.000 0.500 131 P HA -0.220 nan 4.420 nan 0.000 0.215 131 P C 1.115 177.969 177.300 -0.743 0.000 1.157 131 P CA 1.689 63.979 63.100 -1.350 0.000 0.868 131 P CB -0.141 30.346 31.700 -2.022 0.000 0.788 132 F N -0.284 119.371 119.950 -0.491 0.000 2.269 132 F HA -0.059 4.472 4.527 0.007 0.000 0.301 132 F C 1.766 177.476 175.800 -0.151 0.000 1.082 132 F CA 0.651 58.545 58.000 -0.176 0.000 1.360 132 F CB -1.967 37.015 39.000 -0.030 0.000 1.041 132 F HN -0.295 nan 8.300 nan 0.000 0.512 133 V N 0.810 120.146 119.914 -0.963 0.000 2.346 133 V HA -0.205 3.919 4.120 0.007 0.000 0.244 133 V C 2.481 178.325 176.094 -0.416 0.000 1.037 133 V CA 1.548 63.416 62.300 -0.720 0.000 1.029 133 V CB -0.717 30.657 31.823 -0.749 0.000 0.663 133 V HN 0.454 nan 8.190 nan 0.000 0.454 134 L N -0.434 120.512 121.223 -0.462 0.000 2.042 134 L HA -0.096 4.248 4.340 0.007 0.000 0.210 134 L C 1.801 178.358 176.870 -0.520 0.000 1.076 134 L CA 2.177 56.723 54.840 -0.489 0.000 0.749 134 L CB -0.484 41.213 42.059 -0.603 0.000 0.893 134 L HN 0.300 nan 8.230 nan 0.000 0.432 135 F N 0.078 119.885 119.950 -0.238 0.000 2.693 135 F HA 0.254 4.785 4.527 0.007 0.000 0.303 135 F C 0.847 176.422 175.800 -0.376 0.000 1.097 135 F CA -0.683 57.156 58.000 -0.268 0.000 1.330 135 F CB -0.708 38.108 39.000 -0.307 0.000 1.067 135 F HN 0.097 nan 8.300 nan 0.000 0.565 136 N N 1.369 120.010 118.700 -0.098 0.000 2.714 136 N HA -0.270 4.474 4.740 0.007 0.000 0.253 136 N C -0.571 174.952 175.510 0.022 0.000 1.024 136 N CA 0.838 53.863 53.050 -0.041 0.000 0.726 136 N CB -1.831 36.634 38.487 -0.036 0.000 0.908 136 N HN 0.541 nan 8.380 nan 0.000 0.542 137 H N -1.316 117.868 119.070 0.190 0.000 2.797 137 H HA 0.498 5.058 4.556 0.007 0.000 0.372 137 H C 0.186 175.685 175.328 0.285 0.000 1.168 137 H CA -0.717 55.448 56.048 0.195 0.000 1.163 137 H CB 1.415 31.221 29.762 0.073 0.000 1.778 137 H HN 0.243 nan 8.280 nan 0.000 0.551 138 S N 0.300 116.235 115.700 0.392 0.000 2.693 138 S HA 0.412 4.886 4.470 0.007 0.000 0.276 138 S C 0.375 175.097 174.600 0.203 0.000 1.192 138 S CA -0.651 57.694 58.200 0.240 0.000 0.994 138 S CB 1.693 65.004 63.200 0.185 0.000 1.012 138 S HN 0.728 nan 8.310 nan 0.000 0.550 139 T N -2.701 111.830 114.554 -0.038 0.000 2.889 139 T HA 0.299 4.653 4.350 0.007 0.000 0.278 139 T C 1.585 176.253 174.700 -0.054 0.000 0.995 139 T CA -0.269 61.771 62.100 -0.099 0.000 0.966 139 T CB 0.317 68.911 68.868 -0.457 0.000 1.237 139 T HN 1.212 nan 8.240 nan 0.000 0.591 140 c N -0.715 117.653 118.600 -0.388 0.000 2.472 140 c HA 0.330 4.904 4.570 0.007 0.000 0.278 140 c C 1.295 175.199 174.090 -0.309 0.000 1.447 140 c CA -0.249 55.706 56.329 -0.624 0.000 1.773 140 c CB -1.511 40.188 42.510 -1.351 0.000 1.793 140 c HN 0.858 nan 8.230 nan 0.000 0.544 141 R N 0.529 120.878 120.500 -0.251 0.000 2.644 141 R HA 0.270 4.614 4.340 0.007 0.000 0.271 141 R C -2.096 174.121 176.300 -0.137 0.000 1.687 141 R CA -1.327 54.674 56.100 -0.165 0.000 1.655 141 R CB 0.630 30.826 30.300 -0.172 0.000 1.285 141 R HN 0.094 nan 8.270 nan 0.000 0.643 142 P HA -0.277 nan 4.420 nan 0.000 0.218 142 P C 0.872 178.146 177.300 -0.044 0.000 1.152 142 P CA 1.416 64.482 63.100 -0.057 0.000 0.857 142 P CB 0.263 31.963 31.700 -0.001 0.000 0.787 143 E N -0.540 119.643 120.200 -0.029 0.000 2.150 143 E HA -0.198 4.157 4.350 0.007 0.000 0.193 143 E C 1.132 177.726 176.600 -0.010 0.000 0.985 143 E CA 1.379 57.774 56.400 -0.009 0.000 0.814 143 E CB -1.206 28.496 29.700 0.002 0.000 0.752 143 E HN 0.269 nan 8.360 nan 0.000 0.466 144 D N 1.485 121.864 120.400 -0.036 0.000 2.269 144 D HA -0.072 4.572 4.640 0.007 0.000 0.208 144 D C 1.666 177.949 176.300 -0.028 0.000 0.963 144 D CA 0.659 54.643 54.000 -0.026 0.000 0.864 144 D CB -0.139 40.630 40.800 -0.051 0.000 0.936 144 D HN 0.383 nan 8.370 nan 0.000 0.505 145 E N 0.446 120.604 120.200 -0.069 0.000 2.147 145 E HA -0.193 4.161 4.350 0.007 0.000 0.199 145 E C 1.703 178.378 176.600 0.126 0.000 1.005 145 E CA 0.713 57.103 56.400 -0.017 0.000 0.810 145 E CB -0.036 29.632 29.700 -0.054 0.000 0.736 145 E HN 0.309 nan 8.360 nan 0.000 0.460 146 N N -0.094 118.655 118.700 0.082 0.000 2.223 146 N HA -0.102 4.643 4.740 0.007 0.000 0.185 146 N C 1.775 177.335 175.510 0.083 0.000 1.016 146 N CA 1.348 54.449 53.050 0.084 0.000 0.863 146 N CB -0.088 38.434 38.487 0.058 0.000 0.983 146 N HN 0.144 nan 8.380 nan 0.000 0.429 147 T N 1.949 116.550 114.554 0.078 0.000 2.851 147 T HA 0.074 4.429 4.350 0.007 0.000 0.262 147 T C 2.176 176.934 174.700 0.097 0.000 1.043 147 T CA 0.415 62.565 62.100 0.082 0.000 1.140 147 T CB -0.073 68.845 68.868 0.083 0.000 0.872 147 T HN 0.131 nan 8.240 nan 0.000 0.446 148 L N 0.594 121.886 121.223 0.114 0.000 2.083 148 L HA -0.064 4.280 4.340 0.007 0.000 0.209 148 L C 2.758 179.705 176.870 0.129 0.000 1.083 148 L CA 1.269 56.189 54.840 0.133 0.000 0.752 148 L CB -0.615 41.546 42.059 0.169 0.000 0.899 148 L HN 0.150 nan 8.230 nan 0.000 0.433 149 R N 0.536 121.121 120.500 0.141 0.000 2.200 149 R HA -0.163 4.181 4.340 0.007 0.000 0.234 149 R C 1.862 178.163 176.300 0.002 0.000 1.127 149 R CA 1.193 57.305 56.100 0.020 0.000 0.989 149 R CB -0.098 30.218 30.300 0.027 0.000 0.869 149 R HN 0.434 nan 8.270 nan 0.000 0.459 150 K N -0.536 119.887 120.400 0.038 0.000 2.354 150 K HA 0.032 4.356 4.320 0.007 0.000 0.194 150 K C -0.151 176.479 176.600 0.051 0.000 1.038 150 K CA 0.022 56.331 56.287 0.036 0.000 1.052 150 K CB 0.419 32.946 32.500 0.044 0.000 0.861 150 K HN -0.019 nan 8.250 nan 0.000 0.535 151 D N 0.834 121.273 120.400 0.065 0.000 2.232 151 D HA 0.159 4.803 4.640 0.007 0.000 0.242 151 D C -0.139 176.217 176.300 0.093 0.000 1.093 151 D CA -0.311 53.741 54.000 0.087 0.000 0.845 151 D CB 1.021 41.882 40.800 0.102 0.000 1.124 151 D HN 0.156 nan 8.370 nan 0.000 0.467 152 G N 2.353 111.223 108.800 0.117 0.000 2.265 152 G HA2 0.002 3.966 3.960 0.007 0.000 0.240 152 G HA3 0.002 3.966 3.960 0.007 0.000 0.240 152 G C 1.031 176.059 174.900 0.213 0.000 1.270 152 G CA -0.119 45.074 45.100 0.156 0.000 0.901 152 G HN 0.490 nan 8.290 nan 0.000 0.507 153 S N 1.853 117.700 115.700 0.246 0.000 2.428 153 S HA -0.040 4.435 4.470 0.007 0.000 0.230 153 S C 0.511 175.416 174.600 0.508 0.000 1.014 153 S CA 0.462 58.881 58.200 0.365 0.000 0.957 153 S CB -0.186 63.214 63.200 0.333 0.000 0.784 153 S HN 0.561 nan 8.310 nan 0.000 0.499 154 Y N 3.395 123.843 120.300 0.247 0.000 2.328 154 Y HA 0.554 5.109 4.550 0.008 0.000 0.337 154 Y C -2.663 173.334 175.900 0.162 0.000 0.966 154 Y CA -2.612 55.592 58.100 0.172 0.000 1.136 154 Y CB 1.672 40.195 38.460 0.104 0.000 1.170 154 Y HN 0.112 nan 8.280 nan 0.000 0.470 155 P HA 0.147 nan 4.420 nan 0.000 0.283 155 P C -0.863 176.321 177.300 -0.192 0.000 1.278 155 P CA -0.645 62.225 63.100 -0.384 0.000 0.834 155 P CB 1.752 33.164 31.700 -0.478 0.000 1.150 156 S N -0.432 115.043 115.700 -0.375 0.000 2.498 156 S HA 0.220 4.694 4.470 0.007 0.000 0.281 156 S C 1.763 176.273 174.600 -0.150 0.000 1.265 156 S CA 0.197 58.053 58.200 -0.573 0.000 1.071 156 S CB -0.836 61.912 63.200 -0.754 0.000 0.894 156 S HN 0.564 nan 8.310 nan 0.000 0.491 157 G N 3.508 112.313 108.800 0.009 0.000 2.394 157 G HA2 -0.131 3.833 3.960 0.007 0.000 0.215 157 G HA3 -0.131 3.833 3.960 0.007 0.000 0.215 157 G C 1.105 176.076 174.900 0.119 0.000 1.165 157 G CA 0.524 45.627 45.100 0.005 0.000 0.784 157 G HN 0.845 nan 8.290 nan 0.000 0.535 158 H N 0.400 119.508 119.070 0.064 0.000 2.387 158 H HA -0.005 4.555 4.556 0.008 0.000 0.299 158 H C 2.872 178.338 175.328 0.230 0.000 1.090 158 H CA 1.737 57.920 56.048 0.226 0.000 1.332 158 H CB -0.347 29.574 29.762 0.266 0.000 1.386 158 H HN 0.279 nan 8.280 nan 0.000 0.516 159 T N -0.098 114.585 114.554 0.214 0.000 2.770 159 T HA -0.071 4.283 4.350 0.007 0.000 0.263 159 T C 2.373 177.102 174.700 0.047 0.000 1.039 159 T CA 1.099 63.260 62.100 0.102 0.000 1.142 159 T CB -0.493 68.358 68.868 -0.029 0.000 0.868 159 T HN 0.466 nan 8.240 nan 0.000 0.435 160 A N 1.003 123.846 122.820 0.040 0.000 1.883 160 A HA -0.146 4.179 4.320 0.007 0.000 0.217 160 A C 2.122 179.738 177.584 0.055 0.000 1.186 160 A CA 1.812 53.870 52.037 0.036 0.000 0.624 160 A CB -1.110 17.915 19.000 0.041 0.000 0.822 160 A HN 0.560 nan 8.150 nan 0.000 0.444 161 Y N 2.117 122.377 120.300 -0.066 0.000 2.070 161 Y HA -0.250 4.305 4.550 0.008 0.000 0.280 161 Y C 2.919 178.701 175.900 -0.196 0.000 1.148 161 Y CA 2.020 60.048 58.100 -0.120 0.000 1.125 161 Y CB -0.848 37.526 38.460 -0.143 0.000 0.975 161 Y HN 0.418 nan 8.280 nan 0.000 0.492 162 S N -1.685 113.747 115.700 -0.448 0.000 2.419 162 S HA -0.172 4.303 4.470 0.007 0.000 0.233 162 S C 1.898 176.269 174.600 -0.383 0.000 1.016 162 S CA 1.564 59.359 58.200 -0.675 0.000 0.974 162 S CB -1.105 61.755 63.200 -0.566 0.000 0.786 162 S HN 0.530 nan 8.310 nan 0.000 0.492 163 T N 2.754 117.187 114.554 -0.203 0.000 2.732 163 T HA 0.082 4.436 4.350 0.007 0.000 0.261 163 T C 1.682 176.245 174.700 -0.228 0.000 1.040 163 T CA 1.224 63.236 62.100 -0.147 0.000 1.145 163 T CB -0.605 68.217 68.868 -0.077 0.000 0.866 163 T HN 0.321 nan 8.240 nan 0.000 0.427 164 L N 1.416 122.519 121.223 -0.200 0.000 1.990 164 L HA -0.047 4.297 4.340 0.007 0.000 0.213 164 L C 2.222 178.934 176.870 -0.263 0.000 1.072 164 L CA 1.608 56.342 54.840 -0.177 0.000 0.755 164 L CB -0.980 41.061 42.059 -0.031 0.000 0.889 164 L HN 0.176 nan 8.230 nan 0.000 0.432 165 L N 0.063 121.043 121.223 -0.403 0.000 2.013 165 L HA -0.173 4.172 4.340 0.007 0.000 0.212 165 L C 2.531 179.141 176.870 -0.434 0.000 1.073 165 L CA 2.237 56.770 54.840 -0.513 0.000 0.753 165 L CB -1.252 40.221 42.059 -0.976 0.000 0.890 165 L HN 0.349 nan 8.230 nan 0.000 0.432 166 A N -0.701 121.882 122.820 -0.394 0.000 1.908 166 A HA -0.183 4.141 4.320 0.007 0.000 0.218 166 A C 2.264 179.711 177.584 -0.229 0.000 1.181 166 A CA 2.096 54.001 52.037 -0.219 0.000 0.627 166 A CB -0.873 18.067 19.000 -0.099 0.000 0.818 166 A HN 0.527 nan 8.150 nan 0.000 0.445 167 L N -0.817 120.174 121.223 -0.388 0.000 2.072 167 L HA -0.118 4.227 4.340 0.007 0.000 0.205 167 L C 2.514 179.124 176.870 -0.433 0.000 1.079 167 L CA 0.829 55.278 54.840 -0.651 0.000 0.752 167 L CB -0.564 40.641 42.059 -1.424 0.000 0.906 167 L HN 0.234 nan 8.230 nan 0.000 0.436 168 V N 0.282 120.081 119.914 -0.191 0.000 2.295 168 V HA -0.275 3.849 4.120 0.007 0.000 0.246 168 V C 2.403 178.537 176.094 0.068 0.000 1.049 168 V CA 1.640 64.046 62.300 0.177 0.000 1.024 168 V CB -0.361 31.584 31.823 0.203 0.000 0.648 168 V HN 0.338 nan 8.190 nan 0.000 0.447 169 L N -0.206 120.993 121.223 -0.040 0.000 2.083 169 L HA -0.140 4.204 4.340 0.007 0.000 0.209 169 L C 2.560 179.431 176.870 0.003 0.000 1.083 169 L CA 1.505 56.329 54.840 -0.027 0.000 0.752 169 L CB -0.651 41.370 42.059 -0.064 0.000 0.899 169 L HN 0.312 nan 8.230 nan 0.000 0.433 170 S N -0.724 114.967 115.700 -0.014 0.000 2.402 170 S HA -0.240 4.234 4.470 0.007 0.000 0.229 170 S C 1.903 176.528 174.600 0.043 0.000 1.021 170 S CA 1.143 59.346 58.200 0.005 0.000 0.974 170 S CB -0.140 63.043 63.200 -0.029 0.000 0.800 170 S HN 0.450 nan 8.310 nan 0.000 0.484 171 Q N 0.723 120.575 119.800 0.086 0.000 2.172 171 Q HA 0.036 4.380 4.340 0.007 0.000 0.200 171 Q C 2.017 178.063 176.000 0.077 0.000 0.964 171 Q CA 1.130 57.014 55.803 0.134 0.000 0.855 171 Q CB -0.210 28.689 28.738 0.267 0.000 0.918 171 Q HN 0.557 nan 8.270 nan 0.000 0.444 172 A N 0.301 123.153 122.820 0.053 0.000 2.021 172 A HA 0.060 4.385 4.320 0.007 0.000 0.216 172 A C 1.268 178.867 177.584 0.024 0.000 1.163 172 A CA 0.457 52.509 52.037 0.025 0.000 0.676 172 A CB 0.198 19.204 19.000 0.010 0.000 0.818 172 A HN 0.200 nan 8.150 nan 0.000 0.453 173 R N -0.123 120.394 120.500 0.028 0.000 2.687 173 R HA 0.204 4.549 4.340 0.007 0.000 0.264 173 R C -2.283 174.034 176.300 0.028 0.000 1.715 173 R CA -1.311 54.804 56.100 0.026 0.000 1.633 173 R CB 1.053 31.370 30.300 0.028 0.000 1.353 173 R HN 0.133 nan 8.270 nan 0.000 0.653 174 P HA -0.181 nan 4.420 nan 0.000 0.220 174 P C 0.054 177.367 177.300 0.023 0.000 1.144 174 P CA 1.165 64.281 63.100 0.027 0.000 0.800 174 P CB 0.530 32.248 31.700 0.030 0.000 0.772 175 E N -0.068 120.144 120.200 0.021 0.000 2.209 175 E HA -0.139 4.215 4.350 0.007 0.000 0.196 175 E C 1.648 178.260 176.600 0.019 0.000 0.993 175 E CA 1.008 57.419 56.400 0.019 0.000 0.819 175 E CB -0.482 29.229 29.700 0.018 0.000 0.745 175 E HN 0.248 nan 8.360 nan 0.000 0.477 176 R N -0.270 120.244 120.500 0.024 0.000 2.507 176 R HA 0.391 4.735 4.340 0.007 0.000 0.298 176 R C 1.406 177.722 176.300 0.027 0.000 0.999 176 R CA 0.491 56.606 56.100 0.027 0.000 1.082 176 R CB 0.121 30.442 30.300 0.035 0.000 1.246 176 R HN 0.138 nan 8.270 nan 0.000 0.553 177 A N 2.225 125.058 122.820 0.022 0.000 1.903 177 A HA -0.317 4.007 4.320 0.007 0.000 0.219 177 A C 2.223 179.818 177.584 0.018 0.000 1.191 177 A CA 2.001 54.049 52.037 0.018 0.000 0.638 177 A CB -0.334 18.676 19.000 0.015 0.000 0.823 177 A HN 0.513 nan 8.150 nan 0.000 0.451 178 Q N -1.076 118.732 119.800 0.014 0.000 2.084 178 Q HA -0.214 4.131 4.340 0.007 0.000 0.202 178 Q C 1.631 177.641 176.000 0.016 0.000 0.978 178 Q CA 1.709 57.518 55.803 0.010 0.000 0.844 178 Q CB -0.439 28.300 28.738 0.001 0.000 0.898 178 Q HN 0.603 nan 8.270 nan 0.000 0.426 179 E N 1.338 121.550 120.200 0.019 0.000 2.077 179 E HA -0.083 4.271 4.350 0.007 0.000 0.193 179 E C 2.008 178.633 176.600 0.042 0.000 0.989 179 E CA 1.181 57.594 56.400 0.021 0.000 0.800 179 E CB -0.164 29.546 29.700 0.018 0.000 0.746 179 E HN 0.331 nan 8.360 nan 0.000 0.452 180 L N 0.038 121.297 121.223 0.060 0.000 2.027 180 L HA -0.138 4.207 4.340 0.007 0.000 0.206 180 L C 2.413 179.346 176.870 0.106 0.000 1.074 180 L CA 1.134 56.037 54.840 0.105 0.000 0.745 180 L CB -0.547 41.562 42.059 0.083 0.000 0.898 180 L HN 0.157 nan 8.230 nan 0.000 0.433 181 A N 0.064 122.924 122.820 0.068 0.000 1.940 181 A HA -0.265 4.059 4.320 0.007 0.000 0.219 181 A C 2.408 180.076 177.584 0.139 0.000 1.176 181 A CA 1.979 54.066 52.037 0.083 0.000 0.631 181 A CB -0.582 18.448 19.000 0.050 0.000 0.814 181 A HN 0.354 nan 8.150 nan 0.000 0.446 182 R N -1.038 119.520 120.500 0.096 0.000 2.062 182 R HA -0.145 4.200 4.340 0.007 0.000 0.231 182 R C 2.386 178.785 176.300 0.166 0.000 1.136 182 R CA 1.694 57.856 56.100 0.104 0.000 0.948 182 R CB -0.243 30.078 30.300 0.035 0.000 0.845 182 R HN 0.344 nan 8.270 nan 0.000 0.430 183 R N 0.124 120.689 120.500 0.108 0.000 2.096 183 R HA -0.034 4.310 4.340 0.007 0.000 0.235 183 R C 2.032 178.452 176.300 0.201 0.000 1.127 183 R CA 1.899 58.045 56.100 0.077 0.000 0.968 183 R CB -1.066 29.167 30.300 -0.112 0.000 0.861 183 R HN 0.449 nan 8.270 nan 0.000 0.440 184 G N -0.276 108.671 108.800 0.244 0.000 2.418 184 G HA2 -0.278 3.686 3.960 0.007 0.000 0.217 184 G HA3 -0.278 3.686 3.960 0.007 0.000 0.217 184 G C 1.326 176.383 174.900 0.261 0.000 1.158 184 G CA 0.618 45.863 45.100 0.241 0.000 0.771 184 G HN 0.446 nan 8.290 nan 0.000 0.545 185 W N 1.740 123.102 121.300 0.102 0.000 2.354 185 W HA -0.064 4.599 4.660 0.005 0.000 0.315 185 W C 2.198 178.785 176.519 0.114 0.000 1.206 185 W CA 1.704 59.106 57.345 0.095 0.000 1.290 185 W CB -0.290 29.210 29.460 0.066 0.000 1.152 185 W HN 0.428 nan 8.180 nan 0.000 0.489 186 E N -0.373 120.073 120.200 0.410 0.000 2.110 186 E HA -0.262 4.092 4.350 0.007 0.000 0.193 186 E C 2.049 178.741 176.600 0.154 0.000 0.988 186 E CA 1.594 58.155 56.400 0.268 0.000 0.804 186 E CB -0.905 28.915 29.700 0.199 0.000 0.745 186 E HN 0.182 nan 8.360 nan 0.000 0.458 187 F N 1.335 121.320 119.950 0.059 0.000 2.161 187 F HA -0.140 4.393 4.527 0.010 0.000 0.300 187 F C 2.196 178.009 175.800 0.021 0.000 1.089 187 F CA 1.760 59.791 58.000 0.051 0.000 1.282 187 F CB -0.378 38.689 39.000 0.111 0.000 1.010 187 F HN -0.021 nan 8.300 nan 0.000 0.485 188 G N -0.940 107.965 108.800 0.175 0.000 2.394 188 G HA2 -0.194 3.771 3.960 0.007 0.000 0.215 188 G HA3 -0.194 3.771 3.960 0.007 0.000 0.215 188 G C 1.451 176.303 174.900 -0.080 0.000 1.165 188 G CA 0.347 45.459 45.100 0.021 0.000 0.784 188 G HN 0.249 nan 8.290 nan 0.000 0.535 189 Q N 1.000 120.739 119.800 -0.102 0.000 2.226 189 Q HA -0.035 4.310 4.340 0.007 0.000 0.204 189 Q C 2.839 178.804 176.000 -0.059 0.000 0.975 189 Q CA 1.017 56.786 55.803 -0.058 0.000 0.866 189 Q CB -0.487 28.274 28.738 0.038 0.000 0.915 189 Q HN 0.422 nan 8.270 nan 0.000 0.440 190 S N 0.547 116.180 115.700 -0.111 0.000 2.399 190 S HA -0.108 4.366 4.470 0.007 0.000 0.231 190 S C 1.734 176.215 174.600 -0.197 0.000 1.022 190 S CA 0.722 58.810 58.200 -0.188 0.000 0.983 190 S CB 0.047 63.056 63.200 -0.318 0.000 0.803 190 S HN 0.283 nan 8.310 nan 0.000 0.480 191 R N 0.910 121.319 120.500 -0.152 0.000 2.120 191 R HA 0.028 4.373 4.340 0.007 0.000 0.234 191 R C 2.164 178.431 176.300 -0.054 0.000 1.123 191 R CA 0.763 56.799 56.100 -0.107 0.000 0.975 191 R CB -1.363 28.941 30.300 0.007 0.000 0.866 191 R HN 0.371 nan 8.270 nan 0.000 0.446 192 V N 1.111 121.010 119.914 -0.025 0.000 2.323 192 V HA -0.131 3.993 4.120 0.007 0.000 0.244 192 V C 2.372 178.467 176.094 0.002 0.000 1.041 192 V CA 1.334 63.645 62.300 0.018 0.000 1.025 192 V CB -0.368 31.474 31.823 0.031 0.000 0.656 192 V HN 0.140 nan 8.190 nan 0.000 0.451 193 I N -0.363 120.188 120.570 -0.032 0.000 2.315 193 I HA -0.277 3.897 4.170 0.007 0.000 0.248 193 I C 2.597 178.649 176.117 -0.108 0.000 1.117 193 I CA 1.466 62.753 61.300 -0.020 0.000 1.404 193 I CB -0.479 37.509 38.000 -0.020 0.000 1.071 193 I HN 0.418 nan 8.210 nan 0.000 0.419 194 c N 1.023 119.468 118.600 -0.259 0.000 2.432 194 c HA 0.041 4.615 4.570 0.007 0.000 0.282 194 c C 2.111 176.057 174.090 -0.239 0.000 1.388 194 c CA 1.036 57.090 56.329 -0.459 0.000 1.777 194 c CB -1.557 40.692 42.510 -0.435 0.000 1.882 194 c HN 0.807 nan 8.230 nan 0.000 0.520 195 G N -0.856 107.912 108.800 -0.052 0.000 2.157 195 G HA2 -0.168 3.796 3.960 0.007 0.000 0.239 195 G HA3 -0.168 3.796 3.960 0.007 0.000 0.239 195 G C 0.967 175.878 174.900 0.019 0.000 0.982 195 G CA 0.600 45.795 45.100 0.159 0.000 0.650 195 G HN 1.026 nan 8.290 nan 0.000 0.527 196 A N -0.785 121.944 122.820 -0.151 0.000 2.021 196 A HA 0.432 4.756 4.320 0.007 0.000 0.216 196 A C 1.030 178.386 177.584 -0.379 0.000 1.163 196 A CA 1.404 53.291 52.037 -0.250 0.000 0.676 196 A CB -0.008 18.772 19.000 -0.367 0.000 0.818 196 A HN 0.604 nan 8.150 nan 0.000 0.453 197 H N -3.531 115.457 119.070 -0.138 0.000 2.894 197 H HA 0.359 4.919 4.556 0.007 0.000 0.368 197 H C -1.339 173.893 175.328 -0.160 0.000 1.181 197 H CA -1.070 54.895 56.048 -0.139 0.000 1.146 197 H CB 0.836 30.583 29.762 -0.026 0.000 1.839 197 H HN 0.413 nan 8.280 nan 0.000 0.557 198 W N 0.779 122.217 121.300 0.229 0.000 2.283 198 W HA 0.110 4.774 4.660 0.007 0.000 0.341 198 W C 1.770 178.336 176.519 0.079 0.000 1.206 198 W CA -0.327 57.093 57.345 0.125 0.000 1.294 198 W CB 0.766 30.308 29.460 0.136 0.000 1.154 198 W HN 0.623 nan 8.180 nan 0.000 0.613 199 Q N 1.303 121.249 119.800 0.243 0.000 2.112 199 Q HA -0.242 4.102 4.340 0.007 0.000 0.206 199 Q C 2.117 178.197 176.000 0.134 0.000 0.987 199 Q CA 2.920 58.771 55.803 0.081 0.000 0.858 199 Q CB -0.556 28.092 28.738 -0.151 0.000 0.905 199 Q HN 0.522 nan 8.270 nan 0.000 0.420 200 S N -0.470 115.349 115.700 0.198 0.000 2.442 200 S HA -0.140 4.334 4.470 0.007 0.000 0.236 200 S C 1.321 176.094 174.600 0.289 0.000 1.007 200 S CA 1.145 59.481 58.200 0.226 0.000 0.965 200 S CB -0.334 62.983 63.200 0.195 0.000 0.773 200 S HN 0.407 nan 8.310 nan 0.000 0.504 201 D N 1.640 122.227 120.400 0.312 0.000 2.144 201 D HA -0.005 4.639 4.640 0.007 0.000 0.200 201 D C 2.133 178.394 176.300 -0.065 0.000 0.978 201 D CA 0.946 55.055 54.000 0.182 0.000 0.833 201 D CB -0.419 40.479 40.800 0.163 0.000 0.961 201 D HN 0.371 nan 8.370 nan 0.000 0.470 202 V N 1.916 121.803 119.914 -0.046 0.000 2.307 202 V HA -0.186 3.939 4.120 0.007 0.000 0.245 202 V C 1.958 177.994 176.094 -0.097 0.000 1.045 202 V CA 1.595 63.827 62.300 -0.113 0.000 1.024 202 V CB -0.392 31.367 31.823 -0.106 0.000 0.651 202 V HN 0.060 nan 8.190 nan 0.000 0.449 203 D N 0.706 121.088 120.400 -0.032 0.000 2.123 203 D HA -0.161 4.483 4.640 0.007 0.000 0.196 203 D C 2.219 178.533 176.300 0.025 0.000 0.992 203 D CA 1.775 55.771 54.000 -0.007 0.000 0.833 203 D CB -0.234 40.610 40.800 0.073 0.000 0.954 203 D HN 0.462 nan 8.370 nan 0.000 0.455 204 A N 0.995 123.830 122.820 0.024 0.000 1.898 204 A HA 0.004 4.329 4.320 0.007 0.000 0.216 204 A C 2.428 180.004 177.584 -0.012 0.000 1.181 204 A CA 1.969 54.002 52.037 -0.007 0.000 0.620 204 A CB -1.083 17.778 19.000 -0.231 0.000 0.819 204 A HN 0.295 nan 8.150 nan 0.000 0.442 205 G N -0.431 108.316 108.800 -0.088 0.000 2.469 205 G HA2 -0.271 3.694 3.960 0.007 0.000 0.220 205 G HA3 -0.271 3.694 3.960 0.007 0.000 0.220 205 G C 1.760 176.662 174.900 0.003 0.000 1.136 205 G CA 1.017 46.078 45.100 -0.066 0.000 0.759 205 G HN 0.572 nan 8.290 nan 0.000 0.562 206 R N -1.390 119.112 120.500 0.004 0.000 2.096 206 R HA -0.060 4.284 4.340 0.007 0.000 0.235 206 R C 2.282 178.653 176.300 0.118 0.000 1.127 206 R CA 1.165 57.281 56.100 0.026 0.000 0.968 206 R CB -0.415 29.874 30.300 -0.018 0.000 0.861 206 R HN 0.467 nan 8.270 nan 0.000 0.440 207 Y N 0.928 121.246 120.300 0.030 0.000 2.200 207 Y HA -0.167 4.388 4.550 0.008 0.000 0.290 207 Y C 2.088 178.039 175.900 0.084 0.000 1.137 207 Y CA 0.918 59.056 58.100 0.063 0.000 1.163 207 Y CB -0.241 38.283 38.460 0.107 0.000 0.988 207 Y HN -0.246 nan 8.280 nan 0.000 0.518 208 V N -0.221 119.803 119.914 0.184 0.000 2.332 208 V HA -0.309 3.816 4.120 0.007 0.000 0.248 208 V C 2.620 178.738 176.094 0.040 0.000 1.055 208 V CA 1.982 64.380 62.300 0.164 0.000 1.038 208 V CB -1.601 30.318 31.823 0.161 0.000 0.651 208 V HN 0.585 nan 8.190 nan 0.000 0.450 209 G N -0.445 108.370 108.800 0.025 0.000 2.440 209 G HA2 -0.238 3.726 3.960 0.007 0.000 0.218 209 G HA3 -0.238 3.726 3.960 0.007 0.000 0.218 209 G C 1.764 176.652 174.900 -0.020 0.000 1.154 209 G CA 1.157 46.258 45.100 0.001 0.000 0.767 209 G HN 0.628 nan 8.290 nan 0.000 0.552 210 A N 0.049 122.831 122.820 -0.063 0.000 1.898 210 A HA 0.095 4.420 4.320 0.007 0.000 0.216 210 A C 2.618 180.145 177.584 -0.096 0.000 1.181 210 A CA 1.842 53.842 52.037 -0.061 0.000 0.620 210 A CB -0.638 18.303 19.000 -0.097 0.000 0.819 210 A HN 0.268 nan 8.150 nan 0.000 0.442 211 V N 0.175 119.922 119.914 -0.278 0.000 2.343 211 V HA -0.249 3.875 4.120 0.007 0.000 0.247 211 V C 2.602 178.602 176.094 -0.158 0.000 1.051 211 V CA 2.445 64.546 62.300 -0.332 0.000 1.036 211 V CB -0.751 30.729 31.823 -0.571 0.000 0.654 211 V HN 0.747 nan 8.190 nan 0.000 0.451 212 E N 0.163 120.329 120.200 -0.057 0.000 2.106 212 E HA -0.235 4.119 4.350 0.007 0.000 0.192 212 E C 1.885 178.458 176.600 -0.045 0.000 0.984 212 E CA 1.329 57.723 56.400 -0.010 0.000 0.806 212 E CB -0.455 29.289 29.700 0.074 0.000 0.750 212 E HN 0.500 nan 8.360 nan 0.000 0.458 213 F N 0.775 120.617 119.950 -0.180 0.000 2.126 213 F HA -0.124 4.403 4.527 0.000 0.000 0.299 213 F C 2.039 177.681 175.800 -0.263 0.000 1.096 213 F CA 1.731 59.593 58.000 -0.230 0.000 1.255 213 F CB -0.836 38.069 39.000 -0.158 0.000 0.997 213 F HN 0.124 nan 8.300 nan 0.000 0.479 214 A N 0.231 122.906 122.820 -0.241 0.000 1.898 214 A HA -0.180 4.145 4.320 0.007 0.000 0.216 214 A C 2.209 179.596 177.584 -0.329 0.000 1.181 214 A CA 1.672 53.515 52.037 -0.324 0.000 0.620 214 A CB -0.730 18.153 19.000 -0.195 0.000 0.819 214 A HN 0.368 nan 8.150 nan 0.000 0.442 215 R N 0.314 120.653 120.500 -0.270 0.000 2.096 215 R HA 0.004 4.348 4.340 0.007 0.000 0.235 215 R C 1.764 177.883 176.300 -0.302 0.000 1.127 215 R CA 1.588 57.539 56.100 -0.248 0.000 0.968 215 R CB -1.021 29.150 30.300 -0.215 0.000 0.861 215 R HN 0.509 nan 8.270 nan 0.000 0.440 216 L N 0.430 121.387 121.223 -0.443 0.000 2.131 216 L HA -0.169 4.175 4.340 0.007 0.000 0.210 216 L C 2.219 178.661 176.870 -0.713 0.000 1.092 216 L CA 1.089 55.507 54.840 -0.703 0.000 0.759 216 L CB -0.500 40.765 42.059 -1.324 0.000 0.903 216 L HN 0.241 nan 8.230 nan 0.000 0.435 217 Q N -0.404 119.017 119.800 -0.633 0.000 2.297 217 Q HA -0.177 4.167 4.340 0.007 0.000 0.208 217 Q C 2.069 177.974 176.000 -0.159 0.000 0.981 217 Q CA 1.944 57.536 55.803 -0.353 0.000 0.876 217 Q CB -0.641 27.871 28.738 -0.376 0.000 0.921 217 Q HN 0.638 nan 8.270 nan 0.000 0.446 218 T N -3.215 111.240 114.554 -0.165 0.000 3.086 218 T HA 0.288 4.643 4.350 0.007 0.000 0.250 218 T C 0.856 175.533 174.700 -0.038 0.000 1.074 218 T CA -0.199 61.849 62.100 -0.088 0.000 0.988 218 T CB 0.064 68.875 68.868 -0.096 0.000 0.988 218 T HN 0.008 nan 8.240 nan 0.000 0.530 219 I N 2.641 123.198 120.570 -0.021 0.000 2.304 219 I HA 0.283 4.457 4.170 0.007 0.000 0.291 219 I C -1.661 174.521 176.117 0.108 0.000 1.018 219 I CA -2.778 58.556 61.300 0.056 0.000 1.260 219 I CB 2.055 40.112 38.000 0.096 0.000 1.390 219 I HN -0.103 nan 8.210 nan 0.000 0.475 220 P HA -0.269 nan 4.420 nan 0.000 0.216 220 P C 1.557 178.928 177.300 0.118 0.000 1.157 220 P CA 1.521 64.672 63.100 0.084 0.000 0.880 220 P CB 0.268 32.005 31.700 0.062 0.000 0.791 221 A N -1.267 121.658 122.820 0.174 0.000 1.917 221 A HA -0.255 4.070 4.320 0.007 0.000 0.219 221 A C 2.155 179.919 177.584 0.300 0.000 1.182 221 A CA 1.882 54.069 52.037 0.249 0.000 0.633 221 A CB -1.867 17.336 19.000 0.338 0.000 0.819 221 A HN 0.213 nan 8.150 nan 0.000 0.448 222 F N 0.249 120.221 119.950 0.036 0.000 2.113 222 F HA -0.167 4.366 4.527 0.011 0.000 0.297 222 F C 2.519 178.226 175.800 -0.156 0.000 1.103 222 F CA 2.055 59.853 58.000 -0.337 0.000 1.248 222 F CB -0.241 38.400 39.000 -0.599 0.000 0.999 222 F HN 0.173 nan 8.300 nan 0.000 0.475 223 Q N 1.028 120.812 119.800 -0.025 0.000 2.096 223 Q HA -0.227 4.117 4.340 0.007 0.000 0.204 223 Q C 2.193 178.105 176.000 -0.146 0.000 0.982 223 Q CA 1.957 57.701 55.803 -0.098 0.000 0.850 223 Q CB -0.550 28.199 28.738 0.018 0.000 0.901 223 Q HN 0.505 nan 8.270 nan 0.000 0.422 224 K N 0.008 120.372 120.400 -0.060 0.000 2.097 224 K HA -0.073 4.251 4.320 0.007 0.000 0.206 224 K C 2.295 178.859 176.600 -0.060 0.000 1.049 224 K CA 1.233 57.498 56.287 -0.035 0.000 0.933 224 K CB -0.164 32.346 32.500 0.017 0.000 0.717 224 K HN 0.028 nan 8.250 nan 0.000 0.442 225 S N 0.989 116.644 115.700 -0.075 0.000 2.387 225 S HA -0.081 4.394 4.470 0.007 0.000 0.226 225 S C 1.901 176.387 174.600 -0.190 0.000 1.026 225 S CA 0.562 58.728 58.200 -0.056 0.000 0.972 225 S CB -0.120 63.157 63.200 0.130 0.000 0.814 225 S HN 0.199 nan 8.310 nan 0.000 0.477 226 L N 2.140 123.110 121.223 -0.421 0.000 2.046 226 L HA 0.093 4.438 4.340 0.007 0.000 0.208 226 L C 2.528 179.288 176.870 -0.184 0.000 1.077 226 L CA 2.115 56.714 54.840 -0.401 0.000 0.747 226 L CB -1.295 40.408 42.059 -0.592 0.000 0.896 226 L HN 0.333 nan 8.230 nan 0.000 0.432 227 A N -0.719 122.016 122.820 -0.142 0.000 1.908 227 A HA -0.269 4.056 4.320 0.007 0.000 0.218 227 A C 2.354 179.908 177.584 -0.049 0.000 1.181 227 A CA 2.162 54.155 52.037 -0.074 0.000 0.627 227 A CB -0.530 18.438 19.000 -0.055 0.000 0.818 227 A HN 0.529 nan 8.150 nan 0.000 0.445 228 K N -0.665 119.708 120.400 -0.046 0.000 2.103 228 K HA 0.004 4.328 4.320 0.007 0.000 0.204 228 K C 1.878 178.468 176.600 -0.015 0.000 1.052 228 K CA 1.125 57.400 56.287 -0.021 0.000 0.945 228 K CB -0.258 32.236 32.500 -0.010 0.000 0.722 228 K HN 0.308 nan 8.250 nan 0.000 0.443 229 V N 1.472 121.367 119.914 -0.031 0.000 2.261 229 V HA -0.263 3.862 4.120 0.007 0.000 0.246 229 V C 2.406 178.494 176.094 -0.011 0.000 1.047 229 V CA 1.825 64.116 62.300 -0.016 0.000 1.015 229 V CB -0.469 31.331 31.823 -0.037 0.000 0.642 229 V HN 0.319 nan 8.190 nan 0.000 0.446 230 R N 0.079 120.564 120.500 -0.025 0.000 2.117 230 R HA -0.256 4.089 4.340 0.007 0.000 0.243 230 R C 2.325 178.623 176.300 -0.003 0.000 1.143 230 R CA 2.245 58.338 56.100 -0.012 0.000 0.968 230 R CB -0.299 29.990 30.300 -0.018 0.000 0.863 230 R HN 0.693 nan 8.270 nan 0.000 0.444 231 E N 0.103 120.300 120.200 -0.005 0.000 2.106 231 E HA -0.187 4.167 4.350 0.007 0.000 0.192 231 E C 1.467 178.071 176.600 0.007 0.000 0.984 231 E CA 1.296 57.697 56.400 0.000 0.000 0.806 231 E CB 0.128 29.826 29.700 -0.003 0.000 0.750 231 E HN 0.525 nan 8.360 nan 0.000 0.458 232 E N 0.342 120.548 120.200 0.011 0.000 2.072 232 E HA -0.114 4.241 4.350 0.007 0.000 0.190 232 E C 2.180 178.795 176.600 0.025 0.000 0.982 232 E CA 0.704 57.116 56.400 0.020 0.000 0.803 232 E CB 0.018 29.735 29.700 0.029 0.000 0.755 232 E HN 0.327 nan 8.360 nan 0.000 0.453 233 L N 1.107 122.345 121.223 0.025 0.000 2.478 233 L HA -0.020 4.324 4.340 0.007 0.000 0.223 233 L C 1.517 178.401 176.870 0.024 0.000 1.140 233 L CA 0.407 55.265 54.840 0.029 0.000 0.842 233 L CB -0.120 41.957 42.059 0.029 0.000 0.953 233 L HN 0.118 nan 8.230 nan 0.000 0.452 234 N N -1.103 117.608 118.700 0.018 0.000 2.184 234 N HA -0.005 4.739 4.740 0.007 0.000 0.206 234 N C 0.064 175.582 175.510 0.014 0.000 1.151 234 N CA 0.038 53.098 53.050 0.016 0.000 0.878 234 N CB 0.527 39.022 38.487 0.012 0.000 1.014 234 N HN 0.148 nan 8.380 nan 0.000 0.512 235 D N 2.005 122.413 120.400 0.014 0.000 2.401 235 D HA 0.001 4.646 4.640 0.007 0.000 0.254 235 D C 1.184 177.491 176.300 0.012 0.000 1.192 235 D CA 0.083 54.090 54.000 0.011 0.000 0.885 235 D CB 0.934 41.741 40.800 0.011 0.000 1.147 235 D HN -0.200 nan 8.370 nan 0.000 0.478 236 K N 3.317 123.723 120.400 0.010 0.000 2.173 236 K HA -0.165 4.159 4.320 0.007 0.000 0.207 236 K C 1.122 177.728 176.600 0.010 0.000 1.046 236 K CA 0.875 57.167 56.287 0.009 0.000 0.929 236 K CB -0.113 32.391 32.500 0.007 0.000 0.720 236 K HN 0.504 nan 8.250 nan 0.000 0.453 237 N N 0.995 119.700 118.700 0.008 0.000 2.512 237 N HA -0.068 4.676 4.740 0.007 0.000 0.183 237 N C 0.802 176.318 175.510 0.010 0.000 1.073 237 N CA 0.590 53.644 53.050 0.007 0.000 0.911 237 N CB 0.005 38.494 38.487 0.004 0.000 0.964 237 N HN 0.249 nan 8.380 nan 0.000 0.447 238 N N 0.041 118.750 118.700 0.014 0.000 2.205 238 N HA 0.149 4.894 4.740 0.007 0.000 0.201 238 N C 0.337 175.862 175.510 0.025 0.000 1.128 238 N CA -0.041 53.021 53.050 0.020 0.000 0.867 238 N CB 1.130 39.631 38.487 0.025 0.000 0.996 238 N HN 0.174 nan 8.380 nan 0.000 0.503 239 L N 0.840 122.076 121.223 0.021 0.000 2.466 239 L HA 0.301 4.645 4.340 0.007 0.000 0.257 239 L C 0.691 177.574 176.870 0.022 0.000 1.189 239 L CA -0.276 54.578 54.840 0.023 0.000 0.813 239 L CB 0.652 42.723 42.059 0.019 0.000 1.118 239 L HN -0.175 nan 8.230 nan 0.000 0.471 240 L N -0.157 121.080 121.223 0.023 0.000 2.421 240 L HA 0.543 4.887 4.340 0.007 0.000 0.267 240 L C 0.506 177.386 176.870 0.017 0.000 1.036 240 L CA -0.411 54.442 54.840 0.021 0.000 0.829 240 L CB 1.487 43.560 42.059 0.024 0.000 1.437 240 L HN 0.853 nan 8.230 nan 0.000 0.488 241 S N 0.000 115.709 115.700 0.015 0.000 2.498 241 S HA 0.000 4.474 4.470 0.007 0.000 0.327 241 S CA 0.000 58.207 58.200 0.012 0.000 1.107 241 S CB 0.000 63.207 63.200 0.012 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517