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 1ty8_1_A DATA FIRST_RESID 16 DATA SEQUENCE KMRIILCDTN EVVTNLWQES IPXXXXXXXK YLCIHHGHLQ SLMDSMRKGD DATA SEQUENCE AXXXXHSYAI VSPGNSYGYL GGGFDKALYN YFGGKPFETW FRNQLGGRYH DATA SEQUENCE TVGSATVVDL QRcLEXXXXE cRDGIRYIIH VPTVVAPSAP IFNPQNPLKT DATA SEQUENCE GFEPVFNAMW NALMHSPKDI DGLIIPGLCT GYAGVPPIIS CKSMAFALRL DATA SEQUENCE YMAGDHISKE LKNVLIMYYL QYPFEPFFPE SCKIECQKLG IDIEMLKSFN DATA SEQUENCE VEKDAIELLI PRRI 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.613 176.600 0.021 0.000 0.988 16 K CA 0.000 56.339 56.287 0.086 0.000 0.838 16 K CB 0.000 32.532 32.500 0.053 0.000 1.064 17 M N 2.878 122.541 119.600 0.105 0.000 2.144 17 M HA 0.329 4.810 4.480 0.001 0.000 0.356 17 M C -0.603 175.764 176.300 0.112 0.000 1.217 17 M CA -0.579 54.775 55.300 0.091 0.000 1.087 17 M CB 0.859 33.544 32.600 0.141 0.000 1.609 17 M HN 0.156 nan 8.290 nan 0.000 0.467 18 R N 4.409 124.942 120.500 0.054 0.000 2.265 18 R HA 0.379 4.720 4.340 0.001 0.000 0.314 18 R C -1.461 174.891 176.300 0.086 0.000 1.053 18 R CA -0.486 55.655 56.100 0.068 0.000 0.931 18 R CB 0.495 30.828 30.300 0.054 0.000 1.024 18 R HN 0.620 nan 8.270 nan 0.000 0.457 19 I N 6.088 126.701 120.570 0.072 0.000 2.315 19 I HA 0.231 4.402 4.170 0.001 0.000 0.291 19 I C -0.467 175.639 176.117 -0.019 0.000 1.006 19 I CA -0.385 60.919 61.300 0.007 0.000 1.265 19 I CB 1.543 39.521 38.000 -0.037 0.000 1.387 19 I HN 0.492 nan 8.210 nan 0.000 0.475 20 I N 7.513 128.067 120.570 -0.027 0.000 2.382 20 I HA 0.317 4.488 4.170 0.001 0.000 0.285 20 I C -0.454 175.586 176.117 -0.128 0.000 1.007 20 I CA -0.206 61.068 61.300 -0.044 0.000 1.142 20 I CB 0.802 38.804 38.000 0.004 0.000 1.289 20 I HN 0.244 nan 8.210 nan 0.000 0.453 21 L N 5.761 126.834 121.223 -0.250 0.000 2.276 21 L HA 0.498 4.839 4.340 0.001 0.000 0.286 21 L C -0.257 176.548 176.870 -0.108 0.000 1.061 21 L CA -0.358 54.167 54.840 -0.525 0.000 0.807 21 L CB 1.153 42.432 42.059 -1.300 0.000 1.177 21 L HN 0.654 nan 8.230 nan 0.000 0.429 22 C N 3.953 123.313 119.300 0.099 0.000 2.482 22 C HA 0.704 5.164 4.460 0.001 0.000 0.317 22 C C -1.126 174.104 174.990 0.399 0.000 1.197 22 C CA -0.244 58.968 59.018 0.323 0.000 1.432 22 C CB 1.190 29.097 27.740 0.279 0.000 2.062 22 C HN 0.934 nan 8.230 nan 0.000 0.471 23 D N 2.092 122.696 120.400 0.339 0.000 2.706 23 D HA 0.229 4.870 4.640 0.001 0.000 0.225 23 D C 0.615 176.931 176.300 0.027 0.000 1.241 23 D CA 0.034 54.131 54.000 0.161 0.000 0.784 23 D CB 2.351 43.163 40.800 0.019 0.000 1.521 23 D HN 0.647 nan 8.370 nan 0.000 0.461 24 T N -0.473 114.037 114.554 -0.074 0.000 3.067 24 T HA 0.057 4.408 4.350 0.001 0.000 0.261 24 T C 0.825 175.499 174.700 -0.043 0.000 1.110 24 T CA 0.118 62.078 62.100 -0.233 0.000 1.113 24 T CB -0.095 68.543 68.868 -0.384 0.000 0.917 24 T HN 0.333 nan 8.240 nan 0.000 0.499 25 N N 1.423 120.115 118.700 -0.013 0.000 2.401 25 N HA 0.061 4.802 4.740 0.001 0.000 0.255 25 N C 0.951 176.449 175.510 -0.019 0.000 1.110 25 N CA -0.278 52.760 53.050 -0.020 0.000 0.949 25 N CB 0.693 39.118 38.487 -0.102 0.000 1.110 25 N HN 0.300 nan 8.380 nan 0.000 0.490 26 E N 2.128 122.310 120.200 -0.030 0.000 2.160 26 E HA -0.180 4.171 4.350 0.001 0.000 0.195 26 E C 1.618 178.092 176.600 -0.211 0.000 0.991 26 E CA 1.004 57.246 56.400 -0.264 0.000 0.810 26 E CB 0.160 29.673 29.700 -0.311 0.000 0.742 26 E HN 0.511 nan 8.360 nan 0.000 0.466 27 V N 1.088 120.900 119.914 -0.168 0.000 2.343 27 V HA -0.234 3.886 4.120 0.001 0.000 0.247 27 V C 2.361 178.308 176.094 -0.244 0.000 1.051 27 V CA 1.358 63.555 62.300 -0.172 0.000 1.036 27 V CB -0.407 31.327 31.823 -0.148 0.000 0.654 27 V HN 0.125 nan 8.190 nan 0.000 0.451 28 V N 0.872 120.584 119.914 -0.336 0.000 2.307 28 V HA -0.233 3.887 4.120 0.001 0.000 0.245 28 V C 2.833 178.497 176.094 -0.718 0.000 1.045 28 V CA 2.509 64.436 62.300 -0.621 0.000 1.024 28 V CB -1.131 30.238 31.823 -0.757 0.000 0.651 28 V HN 0.825 nan 8.190 nan 0.000 0.449 29 T N -1.553 112.768 114.554 -0.389 0.000 2.821 29 T HA -0.195 4.156 4.350 0.001 0.000 0.267 29 T C 1.771 176.484 174.700 0.021 0.000 1.046 29 T CA 1.601 63.680 62.100 -0.034 0.000 1.139 29 T CB -0.501 68.420 68.868 0.088 0.000 0.871 29 T HN 0.384 nan 8.240 nan 0.000 0.454 30 N N 1.627 120.276 118.700 -0.085 0.000 2.084 30 N HA 0.050 4.791 4.740 0.001 0.000 0.190 30 N C 1.963 177.476 175.510 0.004 0.000 1.030 30 N CA 1.092 54.117 53.050 -0.042 0.000 0.849 30 N CB -0.545 37.893 38.487 -0.083 0.000 1.012 30 N HN 0.387 nan 8.380 nan 0.000 0.423 31 L N -0.493 120.700 121.223 -0.050 0.000 2.083 31 L HA -0.151 4.189 4.340 0.001 0.000 0.209 31 L C 2.359 179.310 176.870 0.135 0.000 1.083 31 L CA 0.853 55.691 54.840 -0.003 0.000 0.752 31 L CB -0.290 41.717 42.059 -0.085 0.000 0.899 31 L HN 0.255 nan 8.230 nan 0.000 0.433 32 W N 0.060 121.376 121.300 0.027 0.000 2.355 32 W HA -0.173 4.488 4.660 0.001 0.000 0.309 32 W C 2.766 179.310 176.519 0.042 0.000 1.206 32 W CA 0.693 58.062 57.345 0.040 0.000 1.284 32 W CB -0.899 28.581 29.460 0.034 0.000 1.145 32 W HN 0.230 nan 8.180 nan 0.000 0.502 33 Q N 0.330 120.295 119.800 0.276 0.000 2.061 33 Q HA -0.203 4.138 4.340 0.001 0.000 0.204 33 Q C 1.914 177.991 176.000 0.128 0.000 0.984 33 Q CA 1.758 57.659 55.803 0.164 0.000 0.846 33 Q CB -0.615 28.192 28.738 0.115 0.000 0.902 33 Q HN 0.481 nan 8.270 nan 0.000 0.421 34 E N -0.018 120.252 120.200 0.116 0.000 2.268 34 E HA -0.099 4.252 4.350 0.001 0.000 0.195 34 E C 1.619 178.286 176.600 0.112 0.000 0.995 34 E CA 1.197 57.653 56.400 0.094 0.000 0.836 34 E CB 0.109 29.852 29.700 0.072 0.000 0.763 34 E HN 0.309 nan 8.360 nan 0.000 0.491 35 S N -0.447 115.343 115.700 0.149 0.000 2.559 35 S HA 0.175 4.646 4.470 0.001 0.000 0.226 35 S C 0.500 175.192 174.600 0.153 0.000 1.000 35 S CA -0.437 57.859 58.200 0.160 0.000 0.948 35 S CB 0.550 63.870 63.200 0.199 0.000 0.870 35 S HN -0.062 nan 8.310 nan 0.000 0.497 36 I N 3.560 124.212 120.570 0.137 0.000 2.362 36 I HA 0.516 4.687 4.170 0.001 0.000 0.289 36 I C -2.236 173.929 176.117 0.080 0.000 0.994 36 I CA -2.446 58.915 61.300 0.102 0.000 1.158 36 I CB 0.496 38.541 38.000 0.075 0.000 1.315 36 I HN 0.010 nan 8.210 nan 0.000 0.451 46 Y N 0.971 121.293 120.300 0.037 0.000 2.523 46 Y HA 0.470 5.021 4.550 0.001 0.000 0.279 46 Y C 0.900 176.823 175.900 0.039 0.000 1.139 46 Y CA 0.141 58.266 58.100 0.042 0.000 1.296 46 Y CB 0.463 38.947 38.460 0.041 0.000 1.045 46 Y HN 0.251 nan 8.280 nan 0.000 0.538 47 L N -0.419 120.906 121.223 0.170 0.000 2.455 47 L HA 0.589 4.930 4.340 0.001 0.000 0.264 47 L C -1.591 175.311 176.870 0.053 0.000 0.968 47 L CA -0.741 54.148 54.840 0.083 0.000 0.827 47 L CB 1.895 43.990 42.059 0.059 0.000 1.317 47 L HN -0.020 nan 8.230 nan 0.000 0.407 48 C N 5.398 124.711 119.300 0.021 0.000 2.712 48 C HA 0.706 5.167 4.460 0.001 0.000 0.308 48 C C -0.786 174.213 174.990 0.015 0.000 1.201 48 C CA -0.635 58.402 59.018 0.032 0.000 1.554 48 C CB 1.194 28.959 27.740 0.041 0.000 2.117 48 C HN 0.745 nan 8.230 nan 0.000 0.480 49 I N 4.279 124.889 120.570 0.066 0.000 2.418 49 I HA 0.318 4.488 4.170 0.001 0.000 0.287 49 I C -0.869 175.367 176.117 0.198 0.000 1.008 49 I CA -0.210 61.157 61.300 0.112 0.000 1.104 49 I CB 1.444 39.536 38.000 0.155 0.000 1.264 49 I HN 0.759 nan 8.210 nan 0.000 0.438 50 H N 5.680 124.826 119.070 0.128 0.000 2.595 50 H HA 0.257 4.813 4.556 0.001 0.000 0.313 50 H C -0.755 174.685 175.328 0.186 0.000 1.023 50 H CA -0.397 55.726 56.048 0.125 0.000 1.218 50 H CB 0.754 30.556 29.762 0.066 0.000 1.403 50 H HN 0.543 nan 8.280 nan 0.000 0.477 51 H N 5.083 123.943 119.070 -0.350 0.000 2.820 51 H HA 0.499 5.056 4.556 0.001 0.000 0.278 51 H C -0.288 174.734 175.328 -0.511 0.000 1.142 51 H CA 0.471 56.353 56.048 -0.277 0.000 1.346 51 H CB -0.311 29.364 29.762 -0.144 0.000 1.438 51 H HN 0.995 nan 8.280 nan 0.000 0.473 52 G N 4.015 112.397 108.800 -0.696 0.000 2.343 52 G HA2 -0.027 3.934 3.960 0.001 0.000 0.289 52 G HA3 -0.027 3.934 3.960 0.001 0.000 0.289 52 G C -1.524 173.287 174.900 -0.150 0.000 1.295 52 G CA -0.981 43.804 45.100 -0.525 0.000 0.869 52 G HN 0.653 nan 8.290 nan 0.000 0.522 53 H N -0.067 119.027 119.070 0.040 0.000 2.690 53 H HA 0.182 4.739 4.556 0.001 0.000 0.365 53 H C 1.564 176.942 175.328 0.083 0.000 1.142 53 H CA 0.229 56.312 56.048 0.060 0.000 1.417 53 H CB 1.990 31.748 29.762 -0.007 0.000 1.446 53 H HN 0.380 nan 8.280 nan 0.000 0.599 54 L N 2.231 123.525 121.223 0.119 0.000 2.079 54 L HA -0.230 4.111 4.340 0.001 0.000 0.210 54 L C 2.402 179.143 176.870 -0.216 0.000 1.081 54 L CA 1.664 56.473 54.840 -0.051 0.000 0.752 54 L CB -0.577 41.330 42.059 -0.254 0.000 0.896 54 L HN 0.574 nan 8.230 nan 0.000 0.433 55 Q N -0.254 119.430 119.800 -0.194 0.000 2.124 55 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 55 Q C 2.368 178.271 176.000 -0.163 0.000 0.977 55 Q CA 2.161 57.810 55.803 -0.256 0.000 0.850 55 Q CB -0.464 28.167 28.738 -0.178 0.000 0.901 55 Q HN 0.773 nan 8.270 nan 0.000 0.429 56 S N -0.460 115.214 115.700 -0.043 0.000 2.402 56 S HA -0.128 4.342 4.470 0.001 0.000 0.229 56 S C 1.817 176.313 174.600 -0.174 0.000 1.021 56 S CA 1.019 59.212 58.200 -0.012 0.000 0.974 56 S CB -0.566 62.732 63.200 0.164 0.000 0.800 56 S HN 0.406 nan 8.310 nan 0.000 0.484 57 L N 1.129 122.130 121.223 -0.371 0.000 2.056 57 L HA 0.124 4.465 4.340 0.001 0.000 0.207 57 L C 2.332 178.980 176.870 -0.370 0.000 1.078 57 L CA 1.757 56.212 54.840 -0.642 0.000 0.749 57 L CB -0.805 40.879 42.059 -0.625 0.000 0.901 57 L HN 0.195 nan 8.230 nan 0.000 0.433 58 M N -0.682 118.723 119.600 -0.325 0.000 2.229 58 M HA -0.138 4.343 4.480 0.001 0.000 0.264 58 M C 1.862 178.054 176.300 -0.179 0.000 1.063 58 M CA 1.176 56.306 55.300 -0.283 0.000 1.114 58 M CB -1.392 30.969 32.600 -0.398 0.000 1.387 58 M HN 0.285 nan 8.290 nan 0.000 0.420 59 D N 0.640 120.948 120.400 -0.155 0.000 2.077 59 D HA -0.092 4.549 4.640 0.001 0.000 0.196 59 D C 2.013 178.260 176.300 -0.088 0.000 0.986 59 D CA 2.009 55.953 54.000 -0.093 0.000 0.829 59 D CB -0.331 40.427 40.800 -0.070 0.000 0.983 59 D HN 0.417 nan 8.370 nan 0.000 0.453 60 S N 0.036 115.673 115.700 -0.105 0.000 2.507 60 S HA -0.090 4.381 4.470 0.001 0.000 0.235 60 S C 1.753 176.292 174.600 -0.101 0.000 0.988 60 S CA 0.326 58.476 58.200 -0.084 0.000 0.944 60 S CB -0.319 62.836 63.200 -0.074 0.000 0.762 60 S HN 0.145 nan 8.310 nan 0.000 0.526 61 M N 0.874 120.390 119.600 -0.139 0.000 2.628 61 M HA 0.248 4.728 4.480 0.001 0.000 0.232 61 M C 0.964 177.205 176.300 -0.099 0.000 1.128 61 M CA 0.184 55.392 55.300 -0.153 0.000 1.040 61 M CB 0.039 32.496 32.600 -0.239 0.000 1.608 61 M HN 0.074 nan 8.290 nan 0.000 0.507 62 R N -0.267 120.192 120.500 -0.069 0.000 2.437 62 R HA 0.128 4.469 4.340 0.001 0.000 0.257 62 R C 1.283 177.566 176.300 -0.029 0.000 0.927 62 R CA 0.301 56.377 56.100 -0.040 0.000 1.078 62 R CB -0.059 30.221 30.300 -0.032 0.000 1.161 62 R HN 0.489 nan 8.270 nan 0.000 0.529 63 K N -0.963 119.417 120.400 -0.034 0.000 2.356 63 K HA 0.141 4.462 4.320 0.001 0.000 0.195 63 K C 1.477 178.065 176.600 -0.018 0.000 1.037 63 K CA 1.017 57.291 56.287 -0.022 0.000 1.014 63 K CB 0.301 32.789 32.500 -0.019 0.000 0.815 63 K HN -0.014 nan 8.250 nan 0.000 0.507 64 G N 0.772 109.554 108.800 -0.031 0.000 2.887 64 G HA2 -0.065 3.896 3.960 0.001 0.000 0.211 64 G HA3 -0.065 3.896 3.960 0.001 0.000 0.211 64 G C -0.771 174.118 174.900 -0.018 0.000 1.152 64 G CA -0.029 45.053 45.100 -0.030 0.000 0.769 64 G HN 0.357 nan 8.290 nan 0.000 0.541 65 D N 0.193 120.587 120.400 -0.010 0.000 2.425 65 D HA 0.667 5.308 4.640 0.001 0.000 0.240 65 D C -0.054 176.262 176.300 0.028 0.000 1.080 65 D CA -0.264 53.752 54.000 0.027 0.000 0.836 65 D CB 1.521 42.348 40.800 0.044 0.000 1.125 65 D HN 0.222 nan 8.370 nan 0.000 0.525 72 S N 1.342 116.957 115.700 -0.142 0.000 2.500 72 S HA 0.817 5.288 4.470 0.001 0.000 0.301 72 S C -1.343 173.159 174.600 -0.163 0.000 1.092 72 S CA -0.762 57.419 58.200 -0.032 0.000 1.030 72 S CB 1.370 64.576 63.200 0.009 0.000 1.031 72 S HN 0.453 nan 8.310 nan 0.000 0.483 73 Y N 0.355 120.746 120.300 0.152 0.000 2.602 73 Y HA 0.810 5.361 4.550 0.001 0.000 0.342 73 Y C 0.232 176.269 175.900 0.228 0.000 1.029 73 Y CA -0.985 57.216 58.100 0.168 0.000 1.080 73 Y CB 2.075 40.617 38.460 0.136 0.000 1.284 73 Y HN 1.065 nan 8.280 nan 0.000 0.485 74 A N 1.677 124.735 122.820 0.396 0.000 2.401 74 A HA 0.807 5.128 4.320 0.001 0.000 0.310 74 A C -1.687 176.067 177.584 0.283 0.000 1.075 74 A CA -0.731 51.514 52.037 0.347 0.000 0.746 74 A CB 1.251 20.401 19.000 0.250 0.000 1.277 74 A HN 0.761 nan 8.150 nan 0.000 0.425 75 I N 2.054 122.794 120.570 0.283 0.000 2.545 75 I HA 0.561 4.732 4.170 0.001 0.000 0.292 75 I C -1.153 175.121 176.117 0.260 0.000 1.040 75 I CA -0.901 60.566 61.300 0.278 0.000 1.068 75 I CB 1.932 40.139 38.000 0.346 0.000 1.251 75 I HN 0.394 nan 8.210 nan 0.000 0.424 76 V N 6.041 126.075 119.914 0.200 0.000 2.498 76 V HA 0.261 4.382 4.120 0.001 0.000 0.279 76 V C 0.294 176.521 176.094 0.222 0.000 1.048 76 V CA -0.207 62.175 62.300 0.137 0.000 0.967 76 V CB 1.288 33.116 31.823 0.009 0.000 0.988 76 V HN 0.752 nan 8.190 nan 0.000 0.473 77 S N 7.282 123.113 115.700 0.219 0.000 2.461 77 S HA 0.456 4.927 4.470 0.001 0.000 0.322 77 S C -2.395 172.263 174.600 0.097 0.000 1.063 77 S CA -1.541 56.828 58.200 0.281 0.000 1.120 77 S CB 1.326 64.749 63.200 0.372 0.000 0.968 77 S HN 0.620 nan 8.310 nan 0.000 0.467 78 P HA 0.300 nan 4.420 nan 0.000 0.266 78 P C 0.320 177.646 177.300 0.043 0.000 1.586 78 P CA -0.006 63.105 63.100 0.018 0.000 1.088 78 P CB 0.466 32.182 31.700 0.028 0.000 1.584 79 G N 3.922 112.679 108.800 -0.071 0.000 2.857 79 G HA2 0.455 4.416 3.960 0.001 0.000 0.217 79 G HA3 0.455 4.416 3.960 0.001 0.000 0.217 79 G C -0.402 174.530 174.900 0.053 0.000 1.357 79 G CA -0.761 44.364 45.100 0.043 0.000 1.033 79 G HN 0.517 nan 8.290 nan 0.000 0.571 80 N N -2.163 116.650 118.700 0.189 0.000 2.471 80 N HA 0.369 5.110 4.740 0.001 0.000 0.288 80 N C 0.501 176.104 175.510 0.155 0.000 1.220 80 N CA -0.438 52.720 53.050 0.180 0.000 0.893 80 N CB 1.842 40.495 38.487 0.277 0.000 1.256 80 N HN 0.141 nan 8.380 nan 0.000 0.534 81 S N -1.056 114.629 115.700 -0.025 0.000 2.500 81 S HA -0.066 4.405 4.470 0.001 0.000 0.239 81 S C 0.176 174.522 174.600 -0.424 0.000 0.989 81 S CA 0.799 58.811 58.200 -0.313 0.000 0.951 81 S CB -0.632 62.227 63.200 -0.569 0.000 0.759 81 S HN 0.561 nan 8.310 nan 0.000 0.523 82 Y N -0.141 120.290 120.300 0.219 0.000 2.444 82 Y HA 0.370 4.922 4.550 0.002 0.000 0.249 82 Y C 1.811 177.661 175.900 -0.083 0.000 1.134 82 Y CA -0.170 57.998 58.100 0.114 0.000 1.261 82 Y CB -0.020 38.579 38.460 0.232 0.000 1.143 82 Y HN 0.235 nan 8.280 nan 0.000 0.523 83 G N -0.780 108.098 108.800 0.131 0.000 2.159 83 G HA2 -0.323 3.638 3.960 0.001 0.000 0.256 83 G HA3 -0.323 3.638 3.960 0.001 0.000 0.256 83 G C -0.239 174.750 174.900 0.148 0.000 0.977 83 G CA -0.354 44.743 45.100 -0.005 0.000 0.652 83 G HN 0.278 nan 8.290 nan 0.000 0.531 84 Y N -0.413 120.041 120.300 0.257 0.000 2.411 84 Y HA 0.511 5.062 4.550 0.001 0.000 0.333 84 Y C 1.387 177.394 175.900 0.178 0.000 1.186 84 Y CA -0.114 58.105 58.100 0.198 0.000 1.381 84 Y CB 0.752 39.299 38.460 0.146 0.000 1.273 84 Y HN 0.085 nan 8.280 nan 0.000 0.546 85 L N 3.322 124.732 121.223 0.312 0.000 2.825 85 L HA 0.355 4.696 4.340 0.001 0.000 0.236 85 L C 1.099 177.974 176.870 0.008 0.000 1.301 85 L CA -0.049 54.908 54.840 0.196 0.000 0.977 85 L CB 0.231 42.445 42.059 0.258 0.000 1.300 85 L HN 0.961 nan 8.230 nan 0.000 0.486 86 G N -0.617 108.155 108.800 -0.047 0.000 3.126 86 G HA2 0.449 4.410 3.960 0.001 0.000 0.224 86 G HA3 0.449 4.410 3.960 0.001 0.000 0.224 86 G C 0.464 175.249 174.900 -0.192 0.000 1.142 86 G CA 0.437 45.415 45.100 -0.203 0.000 0.759 86 G HN 0.509 nan 8.290 nan 0.000 0.550 87 G N -2.153 106.539 108.800 -0.181 0.000 2.692 87 G HA2 0.614 4.575 3.960 0.001 0.000 0.291 87 G HA3 0.614 4.575 3.960 0.001 0.000 0.291 87 G C 0.400 175.232 174.900 -0.114 0.000 1.423 87 G CA 0.086 45.041 45.100 -0.241 0.000 0.843 87 G HN 1.179 nan 8.290 nan 0.000 0.486 88 G N -0.161 108.685 108.800 0.077 0.000 2.582 88 G HA2 -0.191 3.770 3.960 0.001 0.000 0.288 88 G HA3 -0.191 3.770 3.960 0.001 0.000 0.288 88 G C 1.062 176.094 174.900 0.220 0.000 1.247 88 G CA 1.034 46.275 45.100 0.236 0.000 0.972 88 G HN 1.457 nan 8.290 nan 0.000 0.557 89 F N 1.711 121.725 119.950 0.106 0.000 2.120 89 F HA -0.068 4.460 4.527 0.001 0.000 0.300 89 F C 2.608 178.472 175.800 0.107 0.000 1.095 89 F CA 2.719 60.779 58.000 0.101 0.000 1.249 89 F CB -0.351 38.710 39.000 0.102 0.000 0.995 89 F HN 0.388 nan 8.300 nan 0.000 0.480 90 D N 0.039 120.562 120.400 0.206 0.000 2.190 90 D HA -0.204 4.437 4.640 0.001 0.000 0.200 90 D C 2.143 178.496 176.300 0.088 0.000 0.992 90 D CA 1.124 55.206 54.000 0.137 0.000 0.854 90 D CB -0.295 40.601 40.800 0.161 0.000 0.936 90 D HN 0.160 nan 8.370 nan 0.000 0.462 91 K N 0.923 121.353 120.400 0.051 0.000 2.097 91 K HA 0.015 4.336 4.320 0.001 0.000 0.205 91 K C 1.782 178.426 176.600 0.073 0.000 1.050 91 K CA 1.161 57.478 56.287 0.049 0.000 0.938 91 K CB -0.445 32.061 32.500 0.011 0.000 0.718 91 K HN 0.027 nan 8.250 nan 0.000 0.442 92 A N 0.325 123.117 122.820 -0.047 0.000 1.877 92 A HA -0.129 4.191 4.320 0.001 0.000 0.216 92 A C 1.950 179.469 177.584 -0.109 0.000 1.186 92 A CA 1.540 53.493 52.037 -0.141 0.000 0.620 92 A CB -0.677 18.102 19.000 -0.367 0.000 0.822 92 A HN 0.247 nan 8.150 nan 0.000 0.443 93 L N -1.799 119.370 121.223 -0.090 0.000 2.042 93 L HA -0.162 4.179 4.340 0.001 0.000 0.210 93 L C 2.376 179.380 176.870 0.223 0.000 1.076 93 L CA 2.029 56.940 54.840 0.119 0.000 0.749 93 L CB -1.395 40.789 42.059 0.209 0.000 0.893 93 L HN 0.596 nan 8.230 nan 0.000 0.432 94 Y N 0.848 121.212 120.300 0.107 0.000 2.081 94 Y HA -0.327 4.224 4.550 0.001 0.000 0.280 94 Y C 2.524 178.469 175.900 0.075 0.000 1.163 94 Y CA 2.068 60.263 58.100 0.158 0.000 1.135 94 Y CB -0.220 38.313 38.460 0.121 0.000 0.970 94 Y HN 0.290 nan 8.280 nan 0.000 0.498 95 N N -0.832 117.992 118.700 0.206 0.000 2.142 95 N HA -0.227 4.514 4.740 0.001 0.000 0.186 95 N C 1.760 177.224 175.510 -0.077 0.000 1.023 95 N CA 1.632 54.718 53.050 0.060 0.000 0.852 95 N CB -1.043 37.499 38.487 0.093 0.000 0.998 95 N HN 0.468 nan 8.380 nan 0.000 0.424 96 Y N 0.439 120.561 120.300 -0.297 0.000 2.181 96 Y HA -0.102 4.449 4.550 0.001 0.000 0.288 96 Y C 1.441 176.922 175.900 -0.698 0.000 1.146 96 Y CA 1.330 59.112 58.100 -0.529 0.000 1.164 96 Y CB -0.368 37.656 38.460 -0.727 0.000 0.982 96 Y HN -0.086 nan 8.280 nan 0.000 0.515 97 F N -1.110 118.534 119.950 -0.509 0.000 2.765 97 F HA 0.316 4.844 4.527 0.001 0.000 0.302 97 F C 1.771 177.110 175.800 -0.768 0.000 1.111 97 F CA 0.782 58.233 58.000 -0.915 0.000 1.359 97 F CB 0.494 38.437 39.000 -1.761 0.000 1.097 97 F HN 0.111 nan 8.300 nan 0.000 0.577 98 G N -1.206 107.392 108.800 -0.337 0.000 2.559 98 G HA2 0.242 4.203 3.960 0.001 0.000 0.202 98 G HA3 0.242 4.203 3.960 0.001 0.000 0.202 98 G C 0.743 175.534 174.900 -0.182 0.000 0.992 98 G CA -0.194 44.795 45.100 -0.185 0.000 0.764 98 G HN 0.802 nan 8.290 nan 0.000 0.525 99 G N 0.683 109.240 108.800 -0.407 0.000 2.539 99 G HA2 -0.105 3.856 3.960 0.001 0.000 0.256 99 G HA3 -0.105 3.856 3.960 0.001 0.000 0.256 99 G C 0.926 175.414 174.900 -0.687 0.000 1.233 99 G CA 1.101 45.675 45.100 -0.876 0.000 0.936 99 G HN 1.365 nan 8.290 nan 0.000 0.571 100 K N 1.391 121.622 120.400 -0.282 0.000 2.059 100 K HA -0.067 4.254 4.320 0.001 0.000 0.212 100 K C 0.204 176.867 176.600 0.105 0.000 1.050 100 K CA 2.915 59.269 56.287 0.111 0.000 0.927 100 K CB -1.327 31.287 32.500 0.189 0.000 0.714 100 K HN 0.346 nan 8.250 nan 0.000 0.447 101 P HA -0.093 nan 4.420 nan 0.000 0.217 101 P C 1.094 178.498 177.300 0.173 0.000 1.150 101 P CA 0.948 64.112 63.100 0.106 0.000 0.832 101 P CB -0.105 31.635 31.700 0.067 0.000 0.787 102 F N 1.017 120.978 119.950 0.019 0.000 2.113 102 F HA -0.116 4.412 4.527 0.001 0.000 0.297 102 F C 2.230 178.181 175.800 0.252 0.000 1.103 102 F CA 1.440 59.502 58.000 0.104 0.000 1.248 102 F CB -0.657 38.342 39.000 -0.002 0.000 0.999 102 F HN -0.115 nan 8.300 nan 0.000 0.475 103 E N -0.520 119.730 120.200 0.084 0.000 2.085 103 E HA -0.213 4.137 4.350 0.001 0.000 0.194 103 E C 1.986 178.641 176.600 0.091 0.000 0.994 103 E CA 1.925 58.389 56.400 0.106 0.000 0.801 103 E CB -0.221 29.698 29.700 0.365 0.000 0.743 103 E HN 0.424 nan 8.360 nan 0.000 0.453 104 T N 0.111 114.736 114.554 0.117 0.000 2.746 104 T HA -0.197 4.154 4.350 0.001 0.000 0.267 104 T C 1.058 175.787 174.700 0.049 0.000 1.039 104 T CA 1.452 63.602 62.100 0.084 0.000 1.142 104 T CB -0.514 68.419 68.868 0.108 0.000 0.866 104 T HN 0.468 nan 8.240 nan 0.000 0.444 105 W N 1.051 122.292 121.300 -0.099 0.000 2.355 105 W HA -0.075 4.585 4.660 0.001 0.000 0.309 105 W C 1.852 178.257 176.519 -0.190 0.000 1.206 105 W CA 0.581 57.851 57.345 -0.125 0.000 1.284 105 W CB -0.667 28.733 29.460 -0.101 0.000 1.145 105 W HN 0.202 nan 8.180 nan 0.000 0.502 106 F N 1.703 121.411 119.950 -0.403 0.000 2.069 106 F HA -0.207 4.321 4.527 0.001 0.000 0.298 106 F C 2.468 177.947 175.800 -0.534 0.000 1.113 106 F CA 2.604 60.230 58.000 -0.623 0.000 1.214 106 F CB -0.756 37.852 39.000 -0.654 0.000 0.978 106 F HN -0.237 nan 8.300 nan 0.000 0.474 107 R N 0.047 120.366 120.500 -0.302 0.000 2.127 107 R HA -0.175 4.166 4.340 0.001 0.000 0.238 107 R C 1.874 177.935 176.300 -0.398 0.000 1.134 107 R CA 1.396 57.276 56.100 -0.367 0.000 0.975 107 R CB -0.629 29.529 30.300 -0.237 0.000 0.865 107 R HN 0.371 nan 8.270 nan 0.000 0.447 108 N N 0.343 118.811 118.700 -0.386 0.000 2.270 108 N HA -0.102 4.639 4.740 0.001 0.000 0.181 108 N C 1.718 176.952 175.510 -0.459 0.000 1.016 108 N CA 0.816 53.656 53.050 -0.349 0.000 0.870 108 N CB 0.029 38.350 38.487 -0.278 0.000 0.979 108 N HN 0.229 nan 8.380 nan 0.000 0.431 109 Q N 0.672 120.044 119.800 -0.714 0.000 2.167 109 Q HA 0.043 4.384 4.340 0.001 0.000 0.202 109 Q C 1.886 177.562 176.000 -0.540 0.000 0.970 109 Q CA 0.545 55.914 55.803 -0.723 0.000 0.855 109 Q CB -0.169 27.931 28.738 -1.063 0.000 0.911 109 Q HN 0.427 nan 8.270 nan 0.000 0.438 110 L N -0.687 120.174 121.223 -0.603 0.000 2.610 110 L HA 0.023 4.364 4.340 0.001 0.000 0.232 110 L C 1.218 177.999 176.870 -0.148 0.000 1.149 110 L CA 0.613 55.177 54.840 -0.459 0.000 0.872 110 L CB -0.240 41.447 42.059 -0.620 0.000 0.992 110 L HN 0.379 nan 8.230 nan 0.000 0.447 111 G N -0.837 107.849 108.800 -0.189 0.000 2.195 111 G HA2 -0.252 3.709 3.960 0.001 0.000 0.246 111 G HA3 -0.252 3.709 3.960 0.001 0.000 0.246 111 G C 0.961 175.800 174.900 -0.102 0.000 0.984 111 G CA -0.081 44.955 45.100 -0.106 0.000 0.633 111 G HN 0.597 nan 8.290 nan 0.000 0.525 112 G N -0.374 108.349 108.800 -0.127 0.000 2.175 112 G HA2 -0.158 3.803 3.960 0.001 0.000 0.265 112 G HA3 -0.158 3.803 3.960 0.001 0.000 0.265 112 G C 0.399 175.281 174.900 -0.029 0.000 0.979 112 G CA 1.889 46.931 45.100 -0.096 0.000 0.663 112 G HN 1.878 nan 8.290 nan 0.000 0.533 113 R N -1.624 118.857 120.500 -0.031 0.000 2.912 113 R HA 0.650 4.990 4.340 0.001 0.000 0.262 113 R C 0.252 176.541 176.300 -0.019 0.000 1.057 113 R CA -1.124 54.980 56.100 0.006 0.000 0.981 113 R CB 0.948 31.222 30.300 -0.043 0.000 1.201 113 R HN 0.386 nan 8.270 nan 0.000 0.484 114 Y N 2.126 122.379 120.300 -0.078 0.000 2.881 114 Y HA -0.043 4.508 4.550 0.002 0.000 0.335 114 Y C -0.766 174.950 175.900 -0.306 0.000 1.263 114 Y CA 1.047 59.024 58.100 -0.205 0.000 1.572 114 Y CB 0.205 38.605 38.460 -0.099 0.000 1.237 114 Y HN 0.425 nan 8.280 nan 0.000 0.568 115 H N 4.457 123.105 119.070 -0.703 0.000 2.505 115 H HA 0.203 4.760 4.556 0.001 0.000 0.338 115 H C 0.009 174.832 175.328 -0.840 0.000 1.057 115 H CA -0.209 55.501 56.048 -0.564 0.000 1.202 115 H CB 1.401 30.993 29.762 -0.283 0.000 1.466 115 H HN 0.761 nan 8.280 nan 0.000 0.499 116 T N 0.056 114.284 114.554 -0.544 0.000 2.900 116 T HA 0.170 4.521 4.350 0.001 0.000 0.307 116 T C 0.728 175.314 174.700 -0.190 0.000 1.065 116 T CA -0.782 61.078 62.100 -0.400 0.000 1.105 116 T CB 0.637 69.425 68.868 -0.134 0.000 0.979 116 T HN 0.158 nan 8.240 nan 0.000 0.544 117 V N 3.160 123.009 119.914 -0.108 0.000 2.585 117 V HA 0.483 4.604 4.120 0.001 0.000 0.296 117 V C 1.636 177.723 176.094 -0.011 0.000 1.035 117 V CA 1.176 63.451 62.300 -0.042 0.000 1.084 117 V CB 0.116 31.949 31.823 0.017 0.000 0.953 117 V HN 1.443 nan 8.190 nan 0.000 0.483 118 G N 3.544 112.339 108.800 -0.009 0.000 2.168 118 G HA2 -0.163 3.798 3.960 0.001 0.000 0.197 118 G HA3 -0.163 3.798 3.960 0.001 0.000 0.197 118 G C 0.126 175.028 174.900 0.002 0.000 0.997 118 G CA 0.146 45.260 45.100 0.023 0.000 0.658 118 G HN 1.290 nan 8.290 nan 0.000 0.513 119 S N -0.842 114.827 115.700 -0.052 0.000 2.671 119 S HA 0.991 5.462 4.470 0.001 0.000 0.299 119 S C -0.289 174.191 174.600 -0.200 0.000 1.116 119 S CA 0.272 58.422 58.200 -0.084 0.000 0.912 119 S CB 2.739 65.918 63.200 -0.035 0.000 1.130 119 S HN 2.019 nan 8.310 nan 0.000 0.501 120 A N 0.783 123.396 122.820 -0.346 0.000 2.520 120 A HA 0.791 5.112 4.320 0.001 0.000 0.298 120 A C -0.711 176.626 177.584 -0.413 0.000 1.051 120 A CA -0.736 51.015 52.037 -0.477 0.000 0.690 120 A CB 1.613 20.134 19.000 -0.798 0.000 1.281 120 A HN 0.839 nan 8.150 nan 0.000 0.402 121 T N 1.354 115.744 114.554 -0.274 0.000 2.881 121 T HA 0.521 4.872 4.350 0.001 0.000 0.290 121 T C -0.709 173.926 174.700 -0.109 0.000 1.000 121 T CA -0.395 61.577 62.100 -0.214 0.000 0.978 121 T CB 1.460 70.080 68.868 -0.412 0.000 0.997 121 T HN 0.577 nan 8.240 nan 0.000 0.443 122 V N 3.664 123.548 119.914 -0.050 0.000 2.432 122 V HA 0.411 4.532 4.120 0.001 0.000 0.275 122 V C 0.003 176.105 176.094 0.014 0.000 1.043 122 V CA -0.603 61.704 62.300 0.012 0.000 0.925 122 V CB 1.461 33.286 31.823 0.004 0.000 0.985 122 V HN 0.701 nan 8.190 nan 0.000 0.466 123 V N 3.893 123.857 119.914 0.084 0.000 2.370 123 V HA 0.339 4.460 4.120 0.001 0.000 0.283 123 V C -0.224 176.023 176.094 0.255 0.000 1.023 123 V CA -0.559 61.777 62.300 0.060 0.000 0.857 123 V CB 1.784 33.617 31.823 0.015 0.000 0.985 123 V HN 0.895 nan 8.190 nan 0.000 0.443 124 D N 4.141 124.687 120.400 0.243 0.000 2.347 124 D HA 0.294 4.935 4.640 0.001 0.000 0.235 124 D C 0.826 177.269 176.300 0.239 0.000 1.149 124 D CA -0.200 53.946 54.000 0.243 0.000 0.850 124 D CB 1.440 42.379 40.800 0.232 0.000 1.061 124 D HN 0.436 nan 8.370 nan 0.000 0.487 125 L N 2.907 124.202 121.223 0.120 0.000 2.552 125 L HA -0.032 4.309 4.340 0.001 0.000 0.227 125 L C 2.208 179.069 176.870 -0.016 0.000 1.146 125 L CA 0.092 54.990 54.840 0.097 0.000 0.858 125 L CB -0.216 41.815 42.059 -0.047 0.000 0.969 125 L HN 0.471 nan 8.230 nan 0.000 0.451 126 Q N 1.696 121.471 119.800 -0.042 0.000 2.197 126 Q HA -0.207 4.133 4.340 0.001 0.000 0.207 126 Q C 1.830 177.823 176.000 -0.011 0.000 0.984 126 Q CA 1.550 57.322 55.803 -0.052 0.000 0.869 126 Q CB -0.052 28.652 28.738 -0.057 0.000 0.906 126 Q HN 0.483 nan 8.270 nan 0.000 0.426 127 R N -0.092 120.444 120.500 0.060 0.000 2.369 127 R HA -0.066 4.275 4.340 0.001 0.000 0.200 127 R C 2.247 178.516 176.300 -0.051 0.000 1.046 127 R CA 0.650 56.799 56.100 0.082 0.000 1.057 127 R CB -0.835 29.634 30.300 0.282 0.000 0.888 127 R HN 0.424 nan 8.270 nan 0.000 0.474 128 c N -1.252 117.265 118.600 -0.138 0.000 2.485 128 c HA 0.128 4.699 4.570 0.001 0.000 0.283 128 c C 1.286 175.292 174.090 -0.140 0.000 1.478 128 c CA -0.333 55.861 56.329 -0.225 0.000 1.741 128 c CB -1.117 41.272 42.510 -0.203 0.000 1.675 128 c HN 0.354 nan 8.230 nan 0.000 0.573 129 L N 1.440 122.614 121.223 -0.083 0.000 3.036 129 L HA 0.279 4.620 4.340 0.001 0.000 0.237 129 L C 0.429 177.275 176.870 -0.040 0.000 1.319 129 L CA 0.037 54.843 54.840 -0.056 0.000 1.112 129 L CB -1.149 40.888 42.059 -0.036 0.000 1.480 129 L HN 0.459 nan 8.230 nan 0.000 0.506 136 c N 1.087 119.609 118.600 -0.129 0.000 2.758 136 c HA 0.532 5.103 4.570 0.001 0.000 0.371 136 c C 0.594 174.633 174.090 -0.086 0.000 1.342 136 c CA -0.035 56.242 56.329 -0.087 0.000 2.257 136 c CB -0.145 42.322 42.510 -0.073 0.000 2.621 136 c HN 0.377 nan 8.230 nan 0.000 0.730 137 R N 0.536 121.021 120.500 -0.026 0.000 2.560 137 R HA 0.316 4.657 4.340 0.001 0.000 0.267 137 R C -0.127 176.175 176.300 0.004 0.000 1.150 137 R CA -0.031 55.999 56.100 -0.116 0.000 0.997 137 R CB 0.555 30.638 30.300 -0.362 0.000 1.250 137 R HN 1.015 nan 8.270 nan 0.000 0.433 138 D N 2.081 122.469 120.400 -0.021 0.000 3.771 138 D HA -0.245 4.396 4.640 0.001 0.000 0.145 138 D C 0.211 176.571 176.300 0.100 0.000 0.892 138 D CA 2.699 56.732 54.000 0.056 0.000 1.080 138 D CB -0.837 40.034 40.800 0.119 0.000 0.498 138 D HN 0.720 nan 8.370 nan 0.000 0.499 139 G N -0.354 108.544 108.800 0.165 0.000 3.441 139 G HA2 0.335 4.295 3.960 0.001 0.000 0.263 139 G HA3 0.335 4.295 3.960 0.001 0.000 0.263 139 G C 0.552 175.641 174.900 0.316 0.000 1.014 139 G CA -0.077 45.173 45.100 0.250 0.000 0.833 139 G HN 0.395 nan 8.290 nan 0.000 0.514 140 I N 1.560 122.300 120.570 0.283 0.000 2.421 140 I HA 0.257 4.428 4.170 0.001 0.000 0.291 140 I C 1.187 177.403 176.117 0.165 0.000 1.089 140 I CA 0.061 61.546 61.300 0.309 0.000 1.354 140 I CB 1.117 39.378 38.000 0.435 0.000 1.413 140 I HN 0.179 nan 8.210 nan 0.000 0.513 141 R N 5.192 125.721 120.500 0.049 0.000 2.225 141 R HA 0.110 4.451 4.340 0.001 0.000 0.194 141 R C -0.539 175.528 176.300 -0.388 0.000 0.957 141 R CA 0.443 56.389 56.100 -0.256 0.000 1.042 141 R CB 0.545 30.532 30.300 -0.521 0.000 1.004 141 R HN 0.460 nan 8.270 nan 0.000 0.509 142 Y N -0.339 120.042 120.300 0.136 0.000 2.536 142 Y HA 0.495 5.045 4.550 0.001 0.000 0.347 142 Y C -0.417 175.576 175.900 0.156 0.000 1.000 142 Y CA -1.048 57.130 58.100 0.131 0.000 1.051 142 Y CB 1.874 40.399 38.460 0.109 0.000 1.259 142 Y HN -0.176 nan 8.280 nan 0.000 0.468 143 I N 3.887 124.671 120.570 0.358 0.000 2.410 143 I HA 0.361 4.532 4.170 0.001 0.000 0.286 143 I C -0.917 175.383 176.117 0.305 0.000 1.009 143 I CA -0.517 60.985 61.300 0.335 0.000 1.111 143 I CB 1.296 39.538 38.000 0.403 0.000 1.262 143 I HN 0.472 nan 8.210 nan 0.000 0.443 144 I N 5.802 126.513 120.570 0.234 0.000 2.281 144 I HA 0.136 4.307 4.170 0.001 0.000 0.293 144 I C 0.449 176.659 176.117 0.154 0.000 1.085 144 I CA -0.264 61.118 61.300 0.138 0.000 1.257 144 I CB 0.043 38.080 38.000 0.061 0.000 1.430 144 I HN 0.531 nan 8.210 nan 0.000 0.489 145 H N 7.085 126.191 119.070 0.060 0.000 2.864 145 H HA 0.301 4.858 4.556 0.001 0.000 0.281 145 H C -1.178 174.114 175.328 -0.059 0.000 1.093 145 H CA -0.268 55.819 56.048 0.065 0.000 1.453 145 H CB 1.070 30.867 29.762 0.059 0.000 1.462 145 H HN 0.269 nan 8.280 nan 0.000 0.480 146 V N 8.974 128.663 119.914 -0.375 0.000 2.325 146 V HA 0.190 4.311 4.120 0.001 0.000 0.280 146 V C -2.239 173.639 176.094 -0.359 0.000 1.016 146 V CA -1.773 60.343 62.300 -0.307 0.000 0.818 146 V CB 1.247 32.968 31.823 -0.171 0.000 1.019 146 V HN 0.755 nan 8.190 nan 0.000 0.434 147 P HA 0.128 nan 4.420 nan 0.000 0.266 147 P C 0.952 178.194 177.300 -0.096 0.000 1.215 147 P CA 0.305 63.280 63.100 -0.208 0.000 0.763 147 P CB 0.650 32.263 31.700 -0.145 0.000 0.806 148 T N -0.146 114.383 114.554 -0.043 0.000 3.014 148 T HA 0.253 4.604 4.350 0.001 0.000 0.250 148 T C 0.559 175.292 174.700 0.054 0.000 1.060 148 T CA 0.056 62.164 62.100 0.014 0.000 1.040 148 T CB -0.189 68.698 68.868 0.030 0.000 0.971 148 T HN 0.256 nan 8.240 nan 0.000 0.497 149 V N -1.806 118.145 119.914 0.062 0.000 3.049 149 V HA 0.666 4.787 4.120 0.001 0.000 0.309 149 V C 0.936 177.094 176.094 0.108 0.000 1.148 149 V CA -1.078 61.281 62.300 0.099 0.000 0.990 149 V CB 1.757 33.657 31.823 0.128 0.000 1.039 149 V HN -0.114 nan 8.190 nan 0.000 0.430 150 V N 1.537 121.538 119.914 0.145 0.000 2.323 150 V HA 0.371 4.492 4.120 0.001 0.000 0.244 150 V C 1.171 177.435 176.094 0.285 0.000 1.041 150 V CA 2.220 64.638 62.300 0.197 0.000 1.025 150 V CB -0.142 31.837 31.823 0.261 0.000 0.656 150 V HN 1.448 nan 8.190 nan 0.000 0.451 151 A N -0.583 122.389 122.820 0.253 0.000 2.589 151 A HA 0.661 4.982 4.320 0.001 0.000 0.296 151 A C -2.683 175.005 177.584 0.173 0.000 1.062 151 A CA -0.819 51.368 52.037 0.251 0.000 0.686 151 A CB 1.052 20.206 19.000 0.257 0.000 1.282 151 A HN 0.081 nan 8.150 nan 0.000 0.404 152 P HA 0.044 nan 4.420 nan 0.000 0.254 152 P C 0.749 178.146 177.300 0.161 0.000 1.631 152 P CA 0.585 63.778 63.100 0.155 0.000 0.861 152 P CB -0.291 31.452 31.700 0.071 0.000 1.663 153 S N -0.990 114.787 115.700 0.129 0.000 2.515 153 S HA 0.335 4.806 4.470 0.001 0.000 0.231 153 S C 0.887 175.547 174.600 0.101 0.000 0.987 153 S CA 0.269 58.530 58.200 0.102 0.000 0.936 153 S CB -0.237 63.012 63.200 0.083 0.000 0.766 153 S HN 0.396 nan 8.310 nan 0.000 0.528 154 A N 0.551 123.442 122.820 0.117 0.000 2.549 154 A HA 0.665 4.986 4.320 0.001 0.000 0.291 154 A C -3.326 174.327 177.584 0.115 0.000 1.034 154 A CA -1.431 50.666 52.037 0.100 0.000 0.655 154 A CB -0.184 18.862 19.000 0.075 0.000 1.299 154 A HN 0.185 nan 8.150 nan 0.000 0.427 155 P HA 0.446 nan 4.420 nan 0.000 0.274 155 P C 0.918 178.292 177.300 0.123 0.000 1.231 155 P CA -0.449 62.722 63.100 0.119 0.000 0.790 155 P CB 0.405 32.173 31.700 0.113 0.000 0.951 156 I N -2.254 118.403 120.570 0.144 0.000 3.030 156 I HA 0.178 4.349 4.170 0.001 0.000 0.270 156 I C 0.686 176.894 176.117 0.152 0.000 1.211 156 I CA 0.317 61.697 61.300 0.134 0.000 1.479 156 I CB -0.278 37.803 38.000 0.135 0.000 1.105 156 I HN 0.023 nan 8.210 nan 0.000 0.447 157 F N 4.040 124.001 119.950 0.018 0.000 2.518 157 F HA 0.325 4.853 4.527 0.001 0.000 0.359 157 F C 0.088 175.888 175.800 0.001 0.000 1.118 157 F CA -0.334 57.666 58.000 -0.000 0.000 1.287 157 F CB 0.336 39.323 39.000 -0.022 0.000 1.132 157 F HN 0.147 nan 8.300 nan 0.000 0.587 158 N N 6.904 125.039 118.700 -0.941 0.000 2.533 158 N HA 0.363 5.104 4.740 0.001 0.000 0.289 158 N C -2.299 172.582 175.510 -1.047 0.000 1.103 158 N CA -2.165 50.461 53.050 -0.706 0.000 0.877 158 N CB 1.998 40.289 38.487 -0.325 0.000 1.419 158 N HN 0.189 nan 8.380 nan 0.000 0.517 159 P HA -0.202 nan 4.420 nan 0.000 0.221 159 P C 0.880 178.037 177.300 -0.238 0.000 1.145 159 P CA 1.024 63.864 63.100 -0.433 0.000 0.795 159 P CB 0.577 32.218 31.700 -0.099 0.000 0.775 160 Q N 0.382 120.048 119.800 -0.222 0.000 2.170 160 Q HA -0.065 4.276 4.340 0.001 0.000 0.203 160 Q C 0.665 176.597 176.000 -0.113 0.000 0.976 160 Q CA 1.231 56.957 55.803 -0.128 0.000 0.858 160 Q CB -0.421 28.253 28.738 -0.106 0.000 0.907 160 Q HN 0.070 nan 8.270 nan 0.000 0.433 161 N N -0.540 118.063 118.700 -0.161 0.000 2.707 161 N HA 0.178 4.919 4.740 0.001 0.000 0.249 161 N C -2.505 172.958 175.510 -0.079 0.000 1.299 161 N CA -1.407 51.592 53.050 -0.085 0.000 0.769 161 N CB 1.567 40.018 38.487 -0.059 0.000 1.236 161 N HN 0.042 nan 8.380 nan 0.000 0.524 162 P HA -0.102 nan 4.420 nan 0.000 0.226 162 P C 1.394 178.883 177.300 0.314 0.000 1.153 162 P CA 0.291 63.523 63.100 0.219 0.000 0.777 162 P CB 0.898 32.789 31.700 0.319 0.000 0.794 163 L N 0.236 121.628 121.223 0.281 0.000 2.084 163 L HA 0.033 4.374 4.340 0.001 0.000 0.202 163 L C 2.184 179.180 176.870 0.210 0.000 1.074 163 L CA 1.975 57.003 54.840 0.314 0.000 0.757 163 L CB -0.942 41.181 42.059 0.106 0.000 0.918 163 L HN -0.282 nan 8.230 nan 0.000 0.444 164 K N -0.598 119.872 120.400 0.117 0.000 2.217 164 K HA 0.014 4.335 4.320 0.001 0.000 0.202 164 K C 1.663 178.335 176.600 0.121 0.000 1.051 164 K CA 1.462 57.813 56.287 0.107 0.000 0.952 164 K CB -0.838 31.697 32.500 0.057 0.000 0.736 164 K HN 0.596 nan 8.250 nan 0.000 0.453 165 T N -3.654 110.967 114.554 0.111 0.000 3.085 165 T HA 0.338 4.689 4.350 0.001 0.000 0.264 165 T C 1.208 176.079 174.700 0.285 0.000 1.019 165 T CA 0.223 62.406 62.100 0.137 0.000 0.910 165 T CB 0.721 69.597 68.868 0.013 0.000 1.059 165 T HN 0.150 nan 8.240 nan 0.000 0.542 166 G N 0.552 109.508 108.800 0.260 0.000 2.509 166 G HA2 0.299 4.260 3.960 0.001 0.000 0.168 166 G HA3 0.299 4.260 3.960 0.001 0.000 0.168 166 G C 0.578 175.523 174.900 0.074 0.000 1.415 166 G CA -0.292 44.900 45.100 0.153 0.000 0.686 166 G HN 0.241 nan 8.290 nan 0.000 0.677 167 F N 1.718 121.790 119.950 0.204 0.000 2.095 167 F HA 0.032 4.560 4.527 0.002 0.000 0.298 167 F C 2.539 178.522 175.800 0.305 0.000 1.104 167 F CA 1.963 60.098 58.000 0.226 0.000 1.232 167 F CB -0.247 38.819 39.000 0.109 0.000 0.987 167 F HN 0.296 nan 8.300 nan 0.000 0.475 168 E N 0.558 121.018 120.200 0.435 0.000 2.017 168 E HA -0.178 4.173 4.350 0.001 0.000 0.193 168 E C -0.529 176.288 176.600 0.362 0.000 0.997 168 E CA 1.477 58.111 56.400 0.391 0.000 0.804 168 E CB -1.030 28.848 29.700 0.297 0.000 0.757 168 E HN 0.147 nan 8.360 nan 0.000 0.448 169 P HA -0.135 nan 4.420 nan 0.000 0.216 169 P C 1.576 179.000 177.300 0.206 0.000 1.150 169 P CA 1.080 64.305 63.100 0.209 0.000 0.837 169 P CB 0.021 31.820 31.700 0.165 0.000 0.786 170 V N -0.400 119.653 119.914 0.231 0.000 2.307 170 V HA -0.212 3.909 4.120 0.001 0.000 0.245 170 V C 2.489 178.739 176.094 0.261 0.000 1.045 170 V CA 1.699 64.125 62.300 0.209 0.000 1.024 170 V CB -1.471 30.472 31.823 0.199 0.000 0.651 170 V HN -0.050 nan 8.190 nan 0.000 0.449 171 F N 1.991 122.104 119.950 0.271 0.000 2.095 171 F HA -0.219 4.309 4.527 0.001 0.000 0.298 171 F C 2.295 178.242 175.800 0.246 0.000 1.104 171 F CA 2.046 60.217 58.000 0.285 0.000 1.232 171 F CB -0.459 38.756 39.000 0.358 0.000 0.987 171 F HN 0.187 nan 8.300 nan 0.000 0.475 172 N N 0.763 119.595 118.700 0.220 0.000 2.104 172 N HA -0.179 4.562 4.740 0.001 0.000 0.190 172 N C 1.983 177.523 175.510 0.050 0.000 1.024 172 N CA 1.603 54.732 53.050 0.132 0.000 0.853 172 N CB -0.881 37.724 38.487 0.196 0.000 1.008 172 N HN 0.457 nan 8.380 nan 0.000 0.424 173 A N 0.370 123.214 122.820 0.041 0.000 1.898 173 A HA -0.066 4.255 4.320 0.001 0.000 0.216 173 A C 2.259 179.814 177.584 -0.048 0.000 1.181 173 A CA 1.357 53.392 52.037 -0.003 0.000 0.620 173 A CB -0.428 18.579 19.000 0.012 0.000 0.819 173 A HN 0.204 nan 8.150 nan 0.000 0.442 174 M N -1.058 118.503 119.600 -0.066 0.000 2.099 174 M HA -0.071 4.410 4.480 0.001 0.000 0.262 174 M C 1.948 178.148 176.300 -0.168 0.000 1.067 174 M CA 1.435 56.668 55.300 -0.111 0.000 1.124 174 M CB -0.550 32.001 32.600 -0.082 0.000 1.353 174 M HN 0.695 nan 8.290 nan 0.000 0.410 175 W N 0.853 121.864 121.300 -0.481 0.000 2.335 175 W HA -0.249 4.412 4.660 0.001 0.000 0.311 175 W C 1.615 178.015 176.519 -0.198 0.000 1.213 175 W CA 2.080 59.156 57.345 -0.449 0.000 1.274 175 W CB -0.776 28.284 29.460 -0.666 0.000 1.148 175 W HN 0.366 nan 8.180 nan 0.000 0.498 176 N N 0.209 118.906 118.700 -0.006 0.000 2.166 176 N HA -0.138 4.603 4.740 0.001 0.000 0.186 176 N C 2.047 177.511 175.510 -0.077 0.000 1.019 176 N CA 1.429 54.470 53.050 -0.015 0.000 0.856 176 N CB -0.420 38.044 38.487 -0.038 0.000 0.993 176 N HN 0.093 nan 8.380 nan 0.000 0.426 177 A N 1.022 123.762 122.820 -0.133 0.000 1.877 177 A HA -0.087 4.234 4.320 0.001 0.000 0.216 177 A C 2.105 179.579 177.584 -0.184 0.000 1.186 177 A CA 1.013 52.970 52.037 -0.134 0.000 0.620 177 A CB -0.682 18.240 19.000 -0.130 0.000 0.822 177 A HN 0.166 nan 8.150 nan 0.000 0.443 178 L N -1.064 119.977 121.223 -0.302 0.000 2.056 178 L HA -0.183 4.158 4.340 0.001 0.000 0.207 178 L C 2.746 179.387 176.870 -0.383 0.000 1.078 178 L CA 1.051 55.627 54.840 -0.440 0.000 0.749 178 L CB -0.475 41.226 42.059 -0.597 0.000 0.901 178 L HN 0.307 nan 8.230 nan 0.000 0.433 179 M N -1.003 118.331 119.600 -0.443 0.000 2.229 179 M HA -0.169 4.311 4.480 0.001 0.000 0.264 179 M C 1.828 177.940 176.300 -0.312 0.000 1.063 179 M CA 1.730 56.773 55.300 -0.429 0.000 1.114 179 M CB -1.216 31.052 32.600 -0.553 0.000 1.387 179 M HN 0.258 nan 8.290 nan 0.000 0.420 180 H N -1.235 117.691 119.070 -0.239 0.000 2.539 180 H HA 0.216 4.773 4.556 0.002 0.000 0.269 180 H C 0.548 175.765 175.328 -0.186 0.000 0.980 180 H CA -0.137 55.803 56.048 -0.179 0.000 1.152 180 H CB 0.250 29.926 29.762 -0.143 0.000 1.407 180 H HN 0.119 nan 8.280 nan 0.000 0.564 181 S N 2.264 117.898 115.700 -0.110 0.000 2.498 181 S HA 0.098 4.569 4.470 0.001 0.000 0.281 181 S C -2.340 172.155 174.600 -0.175 0.000 1.265 181 S CA -1.345 56.773 58.200 -0.135 0.000 1.071 181 S CB 0.202 63.321 63.200 -0.136 0.000 0.894 181 S HN 0.080 nan 8.310 nan 0.000 0.491 182 P HA 0.086 nan 4.420 nan 0.000 0.264 182 P C 0.173 177.378 177.300 -0.158 0.000 1.183 182 P CA -0.010 62.906 63.100 -0.307 0.000 0.763 182 P CB 0.367 31.664 31.700 -0.672 0.000 0.807 183 K N 1.879 122.212 120.400 -0.112 0.000 2.442 183 K HA -0.099 4.221 4.320 0.001 0.000 0.198 183 K C 1.035 177.613 176.600 -0.037 0.000 1.042 183 K CA 1.076 57.326 56.287 -0.062 0.000 0.958 183 K CB -0.093 32.373 32.500 -0.058 0.000 0.766 183 K HN 0.618 nan 8.250 nan 0.000 0.474 184 D N 1.120 121.504 120.400 -0.025 0.000 2.348 184 D HA -0.074 4.567 4.640 0.001 0.000 0.211 184 D C 1.014 177.330 176.300 0.027 0.000 0.998 184 D CA 0.084 54.091 54.000 0.012 0.000 0.873 184 D CB -0.114 40.719 40.800 0.056 0.000 0.925 184 D HN 0.115 nan 8.370 nan 0.000 0.524 185 I N 0.321 120.911 120.570 0.034 0.000 2.764 185 I HA 0.178 4.349 4.170 0.001 0.000 0.294 185 I C 0.084 176.165 176.117 -0.061 0.000 1.045 185 I CA -0.126 61.190 61.300 0.026 0.000 1.340 185 I CB 1.080 39.140 38.000 0.099 0.000 1.436 185 I HN -0.391 nan 8.210 nan 0.000 0.567 186 D N 3.178 123.476 120.400 -0.171 0.000 2.183 186 D HA 0.246 4.887 4.640 0.001 0.000 0.205 186 D C 0.896 177.095 176.300 -0.168 0.000 0.962 186 D CA 1.302 55.177 54.000 -0.208 0.000 0.849 186 D CB 0.170 40.793 40.800 -0.296 0.000 0.978 186 D HN 0.854 nan 8.370 nan 0.000 0.488 187 G N -0.609 108.052 108.800 -0.231 0.000 2.672 187 G HA2 0.550 4.511 3.960 0.001 0.000 0.292 187 G HA3 0.550 4.511 3.960 0.001 0.000 0.292 187 G C -2.064 172.963 174.900 0.211 0.000 1.375 187 G CA -0.611 44.530 45.100 0.069 0.000 0.890 187 G HN 0.049 nan 8.290 nan 0.000 0.476 188 L N 1.286 122.614 121.223 0.175 0.000 2.376 188 L HA 0.626 4.967 4.340 0.001 0.000 0.275 188 L C -0.961 175.965 176.870 0.092 0.000 0.987 188 L CA -0.938 53.973 54.840 0.118 0.000 0.828 188 L CB 1.479 43.537 42.059 -0.002 0.000 1.249 188 L HN 0.349 nan 8.230 nan 0.000 0.409 189 I N 6.685 127.327 120.570 0.120 0.000 2.325 189 I HA 0.394 4.565 4.170 0.001 0.000 0.291 189 I C -0.163 175.975 176.117 0.035 0.000 1.019 189 I CA -0.181 61.167 61.300 0.080 0.000 1.302 189 I CB 0.892 38.971 38.000 0.131 0.000 1.401 189 I HN 0.546 nan 8.210 nan 0.000 0.485 190 I N 8.430 128.961 120.570 -0.065 0.000 2.534 190 I HA 0.405 4.576 4.170 0.001 0.000 0.288 190 I C -2.489 173.513 176.117 -0.193 0.000 1.077 190 I CA -1.589 59.623 61.300 -0.146 0.000 1.051 190 I CB 2.997 40.897 38.000 -0.167 0.000 1.234 190 I HN 0.321 nan 8.210 nan 0.000 0.425 191 P HA 0.269 nan 4.420 nan 0.000 0.304 191 P C -0.138 177.237 177.300 0.125 0.000 1.310 191 P CA -0.408 62.546 63.100 -0.243 0.000 0.796 191 P CB 0.930 31.954 31.700 -1.128 0.000 1.297 192 G N 0.228 109.143 108.800 0.192 0.000 2.380 192 G HA2 0.343 4.304 3.960 0.001 0.000 0.242 192 G HA3 0.343 4.304 3.960 0.001 0.000 0.242 192 G C -0.190 174.737 174.900 0.046 0.000 1.298 192 G CA -0.422 44.763 45.100 0.141 0.000 0.878 192 G HN 0.350 nan 8.290 nan 0.000 0.542 193 L N 1.899 123.169 121.223 0.078 0.000 2.272 193 L HA 0.243 4.584 4.340 0.001 0.000 0.289 193 L C 0.566 177.455 176.870 0.031 0.000 1.032 193 L CA -0.749 54.116 54.840 0.040 0.000 0.810 193 L CB 1.336 43.427 42.059 0.054 0.000 1.205 193 L HN 0.796 nan 8.230 nan 0.000 0.422 194 C N 0.412 119.731 119.300 0.031 0.000 4.593 194 C HA -0.177 4.284 4.460 0.001 0.000 0.263 194 C C 1.782 176.769 174.990 -0.005 0.000 1.378 194 C CA 1.020 60.058 59.018 0.034 0.000 1.666 194 C CB -2.965 24.798 27.740 0.039 0.000 1.603 194 C HN 0.979 nan 8.230 nan 0.000 0.704 195 T N -2.403 112.136 114.554 -0.025 0.000 3.144 195 T HA 0.457 4.807 4.350 0.001 0.000 0.249 195 T C 1.112 175.784 174.700 -0.046 0.000 1.089 195 T CA 1.105 63.160 62.100 -0.075 0.000 0.989 195 T CB 0.496 69.291 68.868 -0.121 0.000 0.992 195 T HN 0.928 nan 8.240 nan 0.000 0.540 196 G N 0.272 109.087 108.800 0.025 0.000 3.157 196 G HA2 0.326 4.286 3.960 0.001 0.000 0.206 196 G HA3 0.326 4.286 3.960 0.001 0.000 0.206 196 G C 0.383 175.314 174.900 0.052 0.000 1.903 196 G CA -0.558 44.577 45.100 0.058 0.000 0.771 196 G HN 0.209 nan 8.290 nan 0.000 0.750 197 Y N 1.574 121.897 120.300 0.038 0.000 2.315 197 Y HA 0.007 4.558 4.550 0.001 0.000 0.288 197 Y C 3.070 179.000 175.900 0.050 0.000 1.154 197 Y CA 1.152 59.280 58.100 0.046 0.000 1.229 197 Y CB -0.208 38.290 38.460 0.062 0.000 0.980 197 Y HN 0.269 nan 8.280 nan 0.000 0.540 198 A N -0.584 122.344 122.820 0.180 0.000 2.066 198 A HA 0.192 4.513 4.320 0.001 0.000 0.218 198 A C 2.270 179.913 177.584 0.099 0.000 1.157 198 A CA 1.235 53.352 52.037 0.133 0.000 0.670 198 A CB -1.088 17.976 19.000 0.107 0.000 0.804 198 A HN 0.633 nan 8.150 nan 0.000 0.453 199 G N -1.817 107.007 108.800 0.040 0.000 2.162 199 G HA2 -0.215 3.745 3.960 0.001 0.000 0.260 199 G HA3 -0.215 3.745 3.960 0.001 0.000 0.260 199 G C 0.221 175.055 174.900 -0.110 0.000 0.976 199 G CA 0.217 45.320 45.100 0.004 0.000 0.655 199 G HN 0.877 nan 8.290 nan 0.000 0.533 200 V N 1.804 121.613 119.914 -0.175 0.000 2.572 200 V HA 0.326 4.447 4.120 0.001 0.000 0.291 200 V C -1.259 174.529 176.094 -0.510 0.000 1.039 200 V CA -1.076 60.933 62.300 -0.485 0.000 1.055 200 V CB 1.121 32.779 31.823 -0.275 0.000 0.969 200 V HN 0.119 nan 8.190 nan 0.000 0.482 201 P HA 0.135 nan 4.420 nan 0.000 0.268 201 P C -2.047 175.053 177.300 -0.333 0.000 1.204 201 P CA -1.007 61.818 63.100 -0.459 0.000 0.768 201 P CB 0.222 31.638 31.700 -0.474 0.000 0.842 202 P HA -0.182 nan 4.420 nan 0.000 0.216 202 P C 1.367 178.565 177.300 -0.170 0.000 1.150 202 P CA 0.868 63.837 63.100 -0.218 0.000 0.843 202 P CB -0.191 31.375 31.700 -0.223 0.000 0.787 203 I N -1.705 118.777 120.570 -0.146 0.000 2.454 203 I HA -0.197 3.974 4.170 0.001 0.000 0.254 203 I C 1.648 177.742 176.117 -0.038 0.000 1.156 203 I CA 1.572 62.831 61.300 -0.068 0.000 1.433 203 I CB -0.414 37.557 38.000 -0.047 0.000 1.082 203 I HN -0.182 nan 8.210 nan 0.000 0.432 204 I N -0.879 119.574 120.570 -0.195 0.000 2.385 204 I HA -0.126 4.045 4.170 0.001 0.000 0.244 204 I C 2.675 178.689 176.117 -0.172 0.000 1.089 204 I CA 1.454 62.518 61.300 -0.394 0.000 1.410 204 I CB -0.876 36.612 38.000 -0.854 0.000 1.117 204 I HN 0.172 nan 8.210 nan 0.000 0.429 205 S N -0.141 115.465 115.700 -0.156 0.000 2.359 205 S HA -0.241 4.230 4.470 0.001 0.000 0.224 205 S C 2.317 176.998 174.600 0.134 0.000 1.035 205 S CA 1.976 60.173 58.200 -0.004 0.000 1.018 205 S CB -0.629 62.538 63.200 -0.054 0.000 0.876 205 S HN 0.547 nan 8.310 nan 0.000 0.448 206 C N 1.346 120.696 119.300 0.084 0.000 2.411 206 C HA 0.008 4.469 4.460 0.001 0.000 0.279 206 C C 2.657 177.830 174.990 0.306 0.000 1.288 206 C CA 1.180 60.314 59.018 0.192 0.000 1.764 206 C CB -1.236 26.516 27.740 0.021 0.000 1.974 206 C HN 0.718 nan 8.230 nan 0.000 0.498 207 K N 0.861 121.448 120.400 0.311 0.000 2.057 207 K HA -0.109 4.212 4.320 0.001 0.000 0.206 207 K C 2.158 179.062 176.600 0.507 0.000 1.050 207 K CA 1.535 58.070 56.287 0.412 0.000 0.935 207 K CB -0.154 32.644 32.500 0.498 0.000 0.715 207 K HN 0.337 nan 8.250 nan 0.000 0.439 208 S N 0.707 116.747 115.700 0.568 0.000 2.383 208 S HA -0.064 4.406 4.470 0.001 0.000 0.227 208 S C 1.816 176.704 174.600 0.479 0.000 1.026 208 S CA 1.225 59.805 58.200 0.633 0.000 0.981 208 S CB -0.106 63.496 63.200 0.670 0.000 0.818 208 S HN 0.301 nan 8.310 nan 0.000 0.472 209 M N 0.972 120.792 119.600 0.367 0.000 2.117 209 M HA -0.093 4.388 4.480 0.001 0.000 0.262 209 M C 2.514 178.953 176.300 0.231 0.000 1.065 209 M CA 1.461 56.923 55.300 0.271 0.000 1.114 209 M CB -0.573 32.230 32.600 0.337 0.000 1.361 209 M HN 0.389 nan 8.290 nan 0.000 0.408 210 A N 0.180 123.174 122.820 0.290 0.000 1.902 210 A HA -0.197 4.124 4.320 0.001 0.000 0.217 210 A C 1.986 179.712 177.584 0.238 0.000 1.181 210 A CA 1.418 53.599 52.037 0.241 0.000 0.623 210 A CB -0.964 18.201 19.000 0.275 0.000 0.818 210 A HN 0.506 nan 8.150 nan 0.000 0.443 211 F N 1.156 121.171 119.950 0.109 0.000 2.102 211 F HA -0.061 4.467 4.527 0.001 0.000 0.298 211 F C 2.503 178.375 175.800 0.119 0.000 1.105 211 F CA 1.053 59.051 58.000 -0.003 0.000 1.239 211 F CB -0.705 38.067 39.000 -0.380 0.000 0.991 211 F HN 0.241 nan 8.300 nan 0.000 0.474 212 A N 0.642 123.524 122.820 0.104 0.000 1.940 212 A HA -0.146 4.174 4.320 0.001 0.000 0.219 212 A C 2.392 179.981 177.584 0.008 0.000 1.176 212 A CA 1.826 53.896 52.037 0.055 0.000 0.631 212 A CB -1.199 17.785 19.000 -0.026 0.000 0.814 212 A HN 0.509 nan 8.150 nan 0.000 0.446 213 L N -1.389 119.847 121.223 0.022 0.000 2.056 213 L HA -0.153 4.188 4.340 0.001 0.000 0.207 213 L C 2.814 179.730 176.870 0.075 0.000 1.078 213 L CA 1.635 56.499 54.840 0.041 0.000 0.749 213 L CB -0.415 41.653 42.059 0.016 0.000 0.901 213 L HN 0.451 nan 8.230 nan 0.000 0.433 214 R N 0.333 120.852 120.500 0.032 0.000 2.105 214 R HA -0.173 4.168 4.340 0.001 0.000 0.239 214 R C 2.305 178.595 176.300 -0.016 0.000 1.135 214 R CA 1.313 57.427 56.100 0.024 0.000 0.967 214 R CB -0.152 30.181 30.300 0.056 0.000 0.861 214 R HN 0.304 nan 8.270 nan 0.000 0.442 215 L N -0.770 120.394 121.223 -0.099 0.000 2.027 215 L HA -0.205 4.136 4.340 0.001 0.000 0.206 215 L C 2.348 179.248 176.870 0.049 0.000 1.074 215 L CA 1.354 56.158 54.840 -0.061 0.000 0.745 215 L CB -0.670 41.333 42.059 -0.094 0.000 0.898 215 L HN 0.245 nan 8.230 nan 0.000 0.433 216 Y N 0.594 120.866 120.300 -0.047 0.000 2.128 216 Y HA -0.290 4.261 4.550 0.002 0.000 0.284 216 Y C 2.602 178.472 175.900 -0.050 0.000 1.154 216 Y CA 1.721 59.783 58.100 -0.063 0.000 1.149 216 Y CB -0.211 38.196 38.460 -0.089 0.000 0.976 216 Y HN 0.047 nan 8.280 nan 0.000 0.505 217 M N -0.495 119.120 119.600 0.026 0.000 2.213 217 M HA -0.177 4.304 4.480 0.001 0.000 0.263 217 M C 2.309 178.563 176.300 -0.078 0.000 1.062 217 M CA 1.475 56.744 55.300 -0.051 0.000 1.105 217 M CB -0.425 32.186 32.600 0.018 0.000 1.385 217 M HN 0.403 nan 8.290 nan 0.000 0.417 218 A N 0.576 123.375 122.820 -0.034 0.000 2.125 218 A HA 0.204 4.525 4.320 0.001 0.000 0.219 218 A C 1.688 179.258 177.584 -0.024 0.000 1.156 218 A CA 1.167 53.218 52.037 0.023 0.000 0.671 218 A CB -1.269 17.750 19.000 0.032 0.000 0.794 218 A HN 0.608 nan 8.150 nan 0.000 0.459 219 G N 0.775 109.481 108.800 -0.158 0.000 2.614 219 G HA2 -0.436 3.525 3.960 0.001 0.000 0.303 219 G HA3 -0.436 3.525 3.960 0.001 0.000 0.303 219 G C 0.531 175.309 174.900 -0.203 0.000 1.270 219 G CA 0.698 45.651 45.100 -0.246 0.000 0.988 219 G HN 0.923 nan 8.290 nan 0.000 0.551 220 D N -0.165 120.062 120.400 -0.287 0.000 2.328 220 D HA 0.024 4.665 4.640 0.001 0.000 0.226 220 D C 1.372 177.568 176.300 -0.173 0.000 1.066 220 D CA 0.729 54.605 54.000 -0.207 0.000 0.861 220 D CB -0.454 40.227 40.800 -0.197 0.000 0.912 220 D HN 0.589 nan 8.370 nan 0.000 0.521 221 H N 0.490 119.534 119.070 -0.044 0.000 2.521 221 H HA 0.209 4.766 4.556 0.001 0.000 0.286 221 H C 0.507 175.827 175.328 -0.014 0.000 1.034 221 H CA 0.575 56.606 56.048 -0.029 0.000 1.278 221 H CB 0.735 30.475 29.762 -0.036 0.000 1.386 221 H HN 0.300 nan 8.280 nan 0.000 0.567 222 I N 1.112 121.729 120.570 0.079 0.000 2.499 222 I HA 0.074 4.245 4.170 0.001 0.000 0.288 222 I C 0.226 176.365 176.117 0.036 0.000 1.048 222 I CA -0.792 60.544 61.300 0.059 0.000 1.062 222 I CB 2.028 40.061 38.000 0.055 0.000 1.238 222 I HN -0.038 nan 8.210 nan 0.000 0.426 223 S N 5.008 120.732 115.700 0.040 0.000 2.569 223 S HA 0.130 4.601 4.470 0.001 0.000 0.274 223 S C 0.947 175.573 174.600 0.043 0.000 1.353 223 S CA -0.283 57.937 58.200 0.034 0.000 1.023 223 S CB 0.977 64.201 63.200 0.040 0.000 0.876 223 S HN 0.675 nan 8.310 nan 0.000 0.540 224 K N 0.771 121.196 120.400 0.042 0.000 2.103 224 K HA -0.165 4.156 4.320 0.001 0.000 0.207 224 K C 2.077 178.715 176.600 0.063 0.000 1.048 224 K CA 1.723 58.049 56.287 0.065 0.000 0.930 224 K CB -0.229 32.306 32.500 0.058 0.000 0.716 224 K HN 0.734 nan 8.250 nan 0.000 0.444 225 E N 1.122 121.352 120.200 0.049 0.000 2.072 225 E HA -0.142 4.209 4.350 0.001 0.000 0.191 225 E C 1.756 178.384 176.600 0.046 0.000 0.985 225 E CA 0.587 57.014 56.400 0.045 0.000 0.801 225 E CB -0.084 29.646 29.700 0.050 0.000 0.750 225 E HN 0.095 nan 8.360 nan 0.000 0.452 226 L N 0.965 122.220 121.223 0.053 0.000 2.093 226 L HA -0.083 4.258 4.340 0.001 0.000 0.208 226 L C 1.715 178.598 176.870 0.020 0.000 1.085 226 L CA 1.839 56.704 54.840 0.042 0.000 0.755 226 L CB -0.340 41.755 42.059 0.060 0.000 0.904 226 L HN -0.010 nan 8.230 nan 0.000 0.435 227 K N -0.504 119.919 120.400 0.038 0.000 2.152 227 K HA -0.155 4.166 4.320 0.001 0.000 0.206 227 K C 1.866 178.468 176.600 0.004 0.000 1.048 227 K CA 1.305 57.614 56.287 0.037 0.000 0.933 227 K CB -0.260 32.293 32.500 0.088 0.000 0.721 227 K HN 0.388 nan 8.250 nan 0.000 0.447 228 N N 0.675 119.378 118.700 0.004 0.000 2.084 228 N HA -0.135 4.606 4.740 0.001 0.000 0.190 228 N C 1.858 177.347 175.510 -0.036 0.000 1.030 228 N CA 1.025 54.055 53.050 -0.032 0.000 0.849 228 N CB -0.435 38.046 38.487 -0.011 0.000 1.012 228 N HN -0.055 nan 8.380 nan 0.000 0.423 229 V N 1.788 121.679 119.914 -0.039 0.000 2.343 229 V HA -0.161 3.960 4.120 0.001 0.000 0.247 229 V C 2.370 178.459 176.094 -0.009 0.000 1.051 229 V CA 1.133 63.381 62.300 -0.087 0.000 1.036 229 V CB -0.538 31.102 31.823 -0.305 0.000 0.654 229 V HN 0.240 nan 8.190 nan 0.000 0.451 230 L N -0.712 120.510 121.223 -0.001 0.000 2.083 230 L HA -0.190 4.151 4.340 0.001 0.000 0.209 230 L C 2.368 179.316 176.870 0.129 0.000 1.083 230 L CA 1.660 56.540 54.840 0.067 0.000 0.752 230 L CB -0.561 41.573 42.059 0.126 0.000 0.899 230 L HN 0.270 nan 8.230 nan 0.000 0.433 231 I N -0.669 119.951 120.570 0.084 0.000 2.252 231 I HA -0.338 3.833 4.170 0.001 0.000 0.245 231 I C 2.685 178.777 176.117 -0.042 0.000 1.102 231 I CA 1.419 62.707 61.300 -0.019 0.000 1.385 231 I CB -0.165 37.706 38.000 -0.215 0.000 1.064 231 I HN 0.310 nan 8.210 nan 0.000 0.414 232 M N -0.219 119.355 119.600 -0.043 0.000 2.108 232 M HA -0.275 4.206 4.480 0.001 0.000 0.261 232 M C 2.252 178.486 176.300 -0.111 0.000 1.066 232 M CA 2.142 57.403 55.300 -0.066 0.000 1.107 232 M CB -0.148 32.376 32.600 -0.127 0.000 1.356 232 M HN 0.125 nan 8.290 nan 0.000 0.406 233 Y N -1.612 118.671 120.300 -0.028 0.000 2.337 233 Y HA -0.197 4.354 4.550 0.002 0.000 0.293 233 Y C 2.117 177.977 175.900 -0.067 0.000 1.123 233 Y CA 1.517 59.595 58.100 -0.035 0.000 1.201 233 Y CB -0.701 37.712 38.460 -0.077 0.000 1.011 233 Y HN 0.336 nan 8.280 nan 0.000 0.545 234 Y N 0.349 120.515 120.300 -0.222 0.000 2.181 234 Y HA -0.207 4.344 4.550 0.001 0.000 0.288 234 Y C 1.613 177.404 175.900 -0.181 0.000 1.146 234 Y CA 1.578 59.406 58.100 -0.453 0.000 1.164 234 Y CB -0.454 37.390 38.460 -1.026 0.000 0.982 234 Y HN 0.025 nan 8.280 nan 0.000 0.515 235 L N 0.675 121.837 121.223 -0.101 0.000 2.599 235 L HA -0.035 4.306 4.340 0.001 0.000 0.230 235 L C 0.332 177.064 176.870 -0.230 0.000 1.141 235 L CA 0.609 55.400 54.840 -0.083 0.000 0.877 235 L CB -0.508 41.674 42.059 0.205 0.000 1.009 235 L HN 0.308 nan 8.230 nan 0.000 0.447 236 Q N -0.850 118.835 119.800 -0.192 0.000 2.461 236 Q HA -0.228 4.112 4.340 0.001 0.000 0.298 236 Q C -1.089 174.670 176.000 -0.403 0.000 1.399 236 Q CA 0.530 56.183 55.803 -0.249 0.000 0.778 236 Q CB -1.903 26.656 28.738 -0.298 0.000 1.130 236 Q HN 0.446 nan 8.270 nan 0.000 0.407 237 Y N 0.092 120.294 120.300 -0.165 0.000 2.658 237 Y HA 0.255 4.806 4.550 0.001 0.000 0.362 237 Y C -1.834 173.890 175.900 -0.292 0.000 1.017 237 Y CA -2.194 55.797 58.100 -0.182 0.000 1.134 237 Y CB 0.893 39.251 38.460 -0.171 0.000 1.144 237 Y HN 0.054 nan 8.280 nan 0.000 0.655 238 P HA -0.025 nan 4.420 nan 0.000 0.259 238 P C -0.587 176.758 177.300 0.075 0.000 1.635 238 P CA 0.333 63.370 63.100 -0.106 0.000 1.199 238 P CB -0.191 31.624 31.700 0.191 0.000 1.850 239 F N 3.554 123.366 119.950 -0.230 0.000 2.311 239 F HA 0.228 4.756 4.527 0.002 0.000 0.371 239 F C 1.388 177.164 175.800 -0.039 0.000 1.083 239 F CA -1.038 56.846 58.000 -0.193 0.000 1.113 239 F CB 0.791 39.525 39.000 -0.444 0.000 1.349 239 F HN 0.045 nan 8.300 nan 0.000 0.470 240 E N 4.216 124.322 120.200 -0.157 0.000 2.114 240 E HA -0.198 4.152 4.350 0.001 0.000 0.199 240 E C -0.680 175.845 176.600 -0.126 0.000 1.008 240 E CA 1.708 58.088 56.400 -0.034 0.000 0.810 240 E CB -1.117 28.544 29.700 -0.063 0.000 0.739 240 E HN 0.507 nan 8.360 nan 0.000 0.456 241 P HA -0.130 nan 4.420 nan 0.000 0.218 241 P C 0.708 178.161 177.300 0.255 0.000 1.146 241 P CA 0.963 63.909 63.100 -0.258 0.000 0.813 241 P CB -0.078 31.253 31.700 -0.614 0.000 0.778 242 F N -2.952 116.988 119.950 -0.017 0.000 2.645 242 F HA 0.256 4.784 4.527 0.001 0.000 0.300 242 F C 0.701 176.619 175.800 0.195 0.000 1.115 242 F CA -0.838 57.238 58.000 0.126 0.000 1.355 242 F CB -0.721 38.391 39.000 0.187 0.000 1.026 242 F HN -0.128 nan 8.300 nan 0.000 0.536 243 F N 4.968 125.048 119.950 0.217 0.000 2.366 243 F HA 0.466 4.994 4.527 0.002 0.000 0.357 243 F C -2.391 173.475 175.800 0.109 0.000 1.107 243 F CA -3.883 54.229 58.000 0.187 0.000 1.208 243 F CB 0.087 39.225 39.000 0.231 0.000 1.464 243 F HN -0.168 nan 8.300 nan 0.000 0.501 244 P HA 0.022 nan 4.420 nan 0.000 0.269 244 P C 0.541 177.902 177.300 0.102 0.000 1.215 244 P CA 0.190 63.401 63.100 0.185 0.000 0.780 244 P CB 1.273 33.063 31.700 0.149 0.000 0.898 245 E N 1.844 122.053 120.200 0.014 0.000 2.085 245 E HA -0.198 4.153 4.350 0.001 0.000 0.194 245 E C 1.965 178.570 176.600 0.008 0.000 0.994 245 E CA 2.228 58.606 56.400 -0.037 0.000 0.801 245 E CB -0.668 29.013 29.700 -0.032 0.000 0.743 245 E HN 0.508 nan 8.360 nan 0.000 0.453 246 S N -0.881 114.847 115.700 0.045 0.000 2.400 246 S HA -0.223 4.248 4.470 0.001 0.000 0.232 246 S C 2.291 176.948 174.600 0.094 0.000 1.025 246 S CA 1.244 59.478 58.200 0.057 0.000 0.993 246 S CB -0.907 62.326 63.200 0.055 0.000 0.808 246 S HN 0.422 nan 8.310 nan 0.000 0.478 247 C N 1.742 121.141 119.300 0.164 0.000 2.450 247 C HA 0.173 4.634 4.460 0.001 0.000 0.279 247 C C 2.764 177.927 174.990 0.289 0.000 1.335 247 C CA 0.436 59.607 59.018 0.256 0.000 1.749 247 C CB -0.942 27.034 27.740 0.393 0.000 1.963 247 C HN 0.639 nan 8.230 nan 0.000 0.501 248 K N 0.738 121.235 120.400 0.161 0.000 2.057 248 K HA -0.055 4.265 4.320 0.001 0.000 0.206 248 K C 1.781 178.401 176.600 0.034 0.000 1.050 248 K CA 1.083 57.379 56.287 0.014 0.000 0.935 248 K CB -0.132 32.228 32.500 -0.232 0.000 0.715 248 K HN 0.346 nan 8.250 nan 0.000 0.439 249 I N 1.636 122.222 120.570 0.027 0.000 2.286 249 I HA -0.227 3.944 4.170 0.001 0.000 0.248 249 I C 2.316 178.459 176.117 0.042 0.000 1.115 249 I CA 1.521 62.835 61.300 0.023 0.000 1.392 249 I CB -0.931 37.081 38.000 0.019 0.000 1.065 249 I HN 0.307 nan 8.210 nan 0.000 0.418 250 E N 0.218 120.459 120.200 0.067 0.000 2.072 250 E HA -0.201 4.150 4.350 0.001 0.000 0.191 250 E C 2.469 179.111 176.600 0.071 0.000 0.985 250 E CA 1.407 57.848 56.400 0.068 0.000 0.801 250 E CB 0.128 29.877 29.700 0.081 0.000 0.750 250 E HN 0.446 nan 8.360 nan 0.000 0.452 251 C N 0.857 120.215 119.300 0.097 0.000 2.413 251 C HA -0.146 4.314 4.460 0.001 0.000 0.276 251 C C 2.664 177.687 174.990 0.055 0.000 1.248 251 C CA 0.933 60.005 59.018 0.090 0.000 1.742 251 C CB -0.927 26.896 27.740 0.138 0.000 2.017 251 C HN 0.542 nan 8.230 nan 0.000 0.481 252 Q N 0.466 120.292 119.800 0.043 0.000 2.061 252 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 252 Q C 2.247 178.260 176.000 0.021 0.000 0.984 252 Q CA 1.533 57.350 55.803 0.024 0.000 0.846 252 Q CB -0.168 28.577 28.738 0.012 0.000 0.902 252 Q HN 0.673 nan 8.270 nan 0.000 0.421 253 K N 0.375 120.789 120.400 0.025 0.000 2.097 253 K HA -0.072 4.248 4.320 0.001 0.000 0.205 253 K C 1.866 178.477 176.600 0.019 0.000 1.050 253 K CA 0.876 57.175 56.287 0.020 0.000 0.938 253 K CB 0.024 32.538 32.500 0.023 0.000 0.718 253 K HN 0.185 nan 8.250 nan 0.000 0.442 254 L N -0.370 120.868 121.223 0.026 0.000 2.492 254 L HA 0.094 4.435 4.340 0.001 0.000 0.223 254 L C 0.989 177.870 176.870 0.017 0.000 1.132 254 L CA 0.384 55.237 54.840 0.021 0.000 0.850 254 L CB -0.054 42.024 42.059 0.032 0.000 0.966 254 L HN 0.459 nan 8.230 nan 0.000 0.454 255 G N 1.149 109.961 108.800 0.020 0.000 2.132 255 G HA2 -0.263 3.698 3.960 0.001 0.000 0.228 255 G HA3 -0.263 3.698 3.960 0.001 0.000 0.228 255 G C 0.065 174.979 174.900 0.025 0.000 1.000 255 G CA -0.339 44.772 45.100 0.018 0.000 0.693 255 G HN 0.279 nan 8.290 nan 0.000 0.515 256 I N 1.445 122.034 120.570 0.032 0.000 2.297 256 I HA 0.173 4.344 4.170 0.001 0.000 0.291 256 I C 0.278 176.417 176.117 0.037 0.000 1.033 256 I CA -0.682 60.640 61.300 0.037 0.000 1.253 256 I CB 1.044 39.070 38.000 0.043 0.000 1.396 256 I HN 0.056 nan 8.210 nan 0.000 0.476 257 D N 7.427 127.845 120.400 0.031 0.000 2.368 257 D HA 0.016 4.656 4.640 0.001 0.000 0.268 257 D C 1.238 177.553 176.300 0.024 0.000 1.298 257 D CA 0.350 54.365 54.000 0.025 0.000 0.938 257 D CB 0.797 41.612 40.800 0.025 0.000 1.101 257 D HN 0.470 nan 8.370 nan 0.000 0.509 258 I N 3.143 123.731 120.570 0.030 0.000 2.335 258 I HA -0.267 3.904 4.170 0.001 0.000 0.251 258 I C 2.097 178.214 176.117 -0.000 0.000 1.129 258 I CA 0.892 62.218 61.300 0.042 0.000 1.402 258 I CB -0.055 37.962 38.000 0.028 0.000 1.069 258 I HN 0.451 nan 8.210 nan 0.000 0.424 259 E N 0.694 120.891 120.200 -0.005 0.000 2.072 259 E HA -0.173 4.178 4.350 0.001 0.000 0.190 259 E C 2.285 178.881 176.600 -0.006 0.000 0.982 259 E CA 1.171 57.565 56.400 -0.011 0.000 0.803 259 E CB -0.145 29.551 29.700 -0.007 0.000 0.755 259 E HN 0.525 nan 8.360 nan 0.000 0.453 260 M N 0.517 120.122 119.600 0.009 0.000 2.229 260 M HA -0.104 4.377 4.480 0.001 0.000 0.264 260 M C 2.394 178.728 176.300 0.055 0.000 1.063 260 M CA 0.723 56.045 55.300 0.035 0.000 1.114 260 M CB -0.176 32.455 32.600 0.053 0.000 1.387 260 M HN 0.103 nan 8.290 nan 0.000 0.420 261 L N 1.017 122.234 121.223 -0.011 0.000 2.017 261 L HA -0.148 4.193 4.340 0.001 0.000 0.208 261 L C 2.014 178.723 176.870 -0.268 0.000 1.073 261 L CA 1.983 56.755 54.840 -0.115 0.000 0.745 261 L CB -0.557 41.389 42.059 -0.188 0.000 0.894 261 L HN 0.123 nan 8.230 nan 0.000 0.432 262 K N -0.625 119.601 120.400 -0.290 0.000 2.362 262 K HA -0.018 4.303 4.320 0.001 0.000 0.200 262 K C 1.374 177.998 176.600 0.041 0.000 1.046 262 K CA 1.139 57.270 56.287 -0.259 0.000 0.952 262 K CB -0.148 32.304 32.500 -0.080 0.000 0.753 262 K HN 0.595 nan 8.250 nan 0.000 0.466 263 S N -0.433 115.293 115.700 0.043 0.000 2.650 263 S HA 0.126 4.596 4.470 0.001 0.000 0.240 263 S C 0.118 174.746 174.600 0.046 0.000 1.007 263 S CA -0.808 57.423 58.200 0.051 0.000 0.984 263 S CB -0.357 62.849 63.200 0.010 0.000 0.910 263 S HN 0.160 nan 8.310 nan 0.000 0.509 264 F N 4.098 124.020 119.950 -0.045 0.000 2.623 264 F HA 0.252 4.780 4.527 0.001 0.000 0.386 264 F C 0.347 176.067 175.800 -0.132 0.000 1.068 264 F CA 0.216 58.166 58.000 -0.083 0.000 1.265 264 F CB 0.338 39.291 39.000 -0.078 0.000 1.026 264 F HN 0.247 nan 8.300 nan 0.000 0.568 265 N N 6.049 124.213 118.700 -0.894 0.000 2.569 265 N HA 0.082 4.823 4.740 0.001 0.000 0.254 265 N C 0.476 175.365 175.510 -1.034 0.000 1.004 265 N CA -0.352 52.281 53.050 -0.694 0.000 0.904 265 N CB 1.441 39.671 38.487 -0.428 0.000 1.165 265 N HN 0.621 nan 8.380 nan 0.000 0.513 266 V N 3.371 122.719 119.914 -0.942 0.000 2.828 266 V HA -0.170 3.950 4.120 0.001 0.000 0.260 266 V C 1.691 177.306 176.094 -0.799 0.000 1.101 266 V CA 1.968 63.693 62.300 -0.959 0.000 1.123 266 V CB -0.189 30.893 31.823 -1.235 0.000 0.704 266 V HN 0.634 nan 8.190 nan 0.000 0.493 267 E N -0.376 119.483 120.200 -0.569 0.000 2.158 267 E HA -0.066 4.284 4.350 0.001 0.000 0.191 267 E C 2.127 178.611 176.600 -0.194 0.000 0.982 267 E CA 1.056 57.293 56.400 -0.271 0.000 0.823 267 E CB 0.125 29.733 29.700 -0.153 0.000 0.766 267 E HN 0.650 nan 8.360 nan 0.000 0.468 268 K N -0.545 119.685 120.400 -0.283 0.000 2.474 268 K HA 0.139 4.460 4.320 0.001 0.000 0.202 268 K C -0.350 176.117 176.600 -0.222 0.000 1.248 268 K CA -0.111 56.056 56.287 -0.201 0.000 0.946 268 K CB 0.814 33.212 32.500 -0.171 0.000 1.102 268 K HN -0.034 nan 8.250 nan 0.000 0.541 269 D N 1.746 121.902 120.400 -0.406 0.000 2.255 269 D HA 0.249 4.890 4.640 0.001 0.000 0.249 269 D C -0.368 175.883 176.300 -0.081 0.000 1.078 269 D CA -0.089 53.717 54.000 -0.324 0.000 0.896 269 D CB 1.491 41.930 40.800 -0.602 0.000 1.194 269 D HN 0.113 nan 8.370 nan 0.000 0.429 270 A N 1.619 124.489 122.820 0.084 0.000 2.401 270 A HA 0.249 4.570 4.320 0.001 0.000 0.259 270 A C 1.588 179.357 177.584 0.309 0.000 1.103 270 A CA -0.549 51.592 52.037 0.173 0.000 0.789 270 A CB -0.122 18.950 19.000 0.121 0.000 1.035 270 A HN 0.687 nan 8.150 nan 0.000 0.491 271 I N -0.802 119.950 120.570 0.303 0.000 2.700 271 I HA -0.126 4.045 4.170 0.001 0.000 0.261 271 I C 1.166 177.398 176.117 0.193 0.000 1.219 271 I CA 1.546 63.004 61.300 0.264 0.000 1.463 271 I CB -0.379 37.796 38.000 0.290 0.000 1.092 271 I HN 0.621 nan 8.210 nan 0.000 0.452 272 E N 1.415 121.717 120.200 0.171 0.000 2.333 272 E HA -0.103 4.248 4.350 0.001 0.000 0.198 272 E C 1.845 178.509 176.600 0.108 0.000 1.007 272 E CA 0.892 57.366 56.400 0.124 0.000 0.845 272 E CB -0.230 29.531 29.700 0.102 0.000 0.766 272 E HN 0.425 nan 8.360 nan 0.000 0.507 273 L N -0.492 120.811 121.223 0.133 0.000 2.240 273 L HA -0.044 4.297 4.340 0.001 0.000 0.211 273 L C 1.812 178.723 176.870 0.068 0.000 1.106 273 L CA 1.223 56.131 54.840 0.114 0.000 0.793 273 L CB -0.288 41.876 42.059 0.175 0.000 0.927 273 L HN 0.182 nan 8.230 nan 0.000 0.446 274 L N -1.096 120.145 121.223 0.031 0.000 2.202 274 L HA 0.050 4.391 4.340 0.001 0.000 0.205 274 L C 0.243 177.147 176.870 0.057 0.000 1.083 274 L CA 0.387 55.215 54.840 -0.020 0.000 0.790 274 L CB 0.125 42.098 42.059 -0.143 0.000 0.942 274 L HN 0.038 nan 8.230 nan 0.000 0.452 275 I N 0.292 120.916 120.570 0.091 0.000 2.595 275 I HA 0.340 4.511 4.170 0.001 0.000 0.275 275 I C -2.512 173.644 176.117 0.066 0.000 1.092 275 I CA -2.369 58.979 61.300 0.080 0.000 1.145 275 I CB 0.224 38.281 38.000 0.095 0.000 1.276 275 I HN -0.260 nan 8.210 nan 0.000 0.497 276 P HA 0.141 nan 4.420 nan 0.000 0.264 276 P C 1.092 178.407 177.300 0.026 0.000 1.183 276 P CA -0.080 63.043 63.100 0.037 0.000 0.763 276 P CB 0.675 32.390 31.700 0.025 0.000 0.807 277 R N 3.651 124.167 120.500 0.028 0.000 2.211 277 R HA -0.208 4.133 4.340 0.001 0.000 0.240 277 R C 2.073 178.368 176.300 -0.009 0.000 1.144 277 R CA 1.518 57.628 56.100 0.017 0.000 0.992 277 R CB -0.480 29.834 30.300 0.023 0.000 0.869 277 R HN 0.621 nan 8.270 nan 0.000 0.462 278 R N 0.386 120.877 120.500 -0.015 0.000 2.096 278 R HA -0.043 4.298 4.340 0.001 0.000 0.235 278 R C 1.174 177.428 176.300 -0.077 0.000 1.127 278 R CA 0.801 56.878 56.100 -0.039 0.000 0.968 278 R CB -0.453 29.829 30.300 -0.030 0.000 0.861 278 R HN -0.046 nan 8.270 nan 0.000 0.440 279 I N 0.000 120.530 120.570 -0.066 0.000 2.984 279 I HA 0.000 4.171 4.170 0.001 0.000 0.288 279 I CA 0.000 61.235 61.300 -0.108 0.000 1.566 279 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 279 I HN 0.000 nan 8.210 nan 0.000 0.494