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 3cl2_1_G DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DSWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.037 176.094 -0.096 0.000 1.182 83 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 83 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 84 K N 2.100 122.470 120.400 -0.050 0.000 2.326 84 K HA 0.486 4.806 4.320 0.000 0.000 0.275 84 K C -0.467 176.122 176.600 -0.019 0.000 1.018 84 K CA -0.333 55.934 56.287 -0.034 0.000 0.962 84 K CB 0.328 32.825 32.500 -0.007 0.000 0.953 84 K HN 0.444 nan 8.250 nan 0.000 0.475 85 L N 2.922 124.143 121.223 -0.002 0.000 2.562 85 L HA 0.069 4.409 4.340 0.000 0.000 0.271 85 L C 0.084 176.978 176.870 0.040 0.000 1.167 85 L CA 0.544 55.400 54.840 0.026 0.000 0.917 85 L CB -0.418 41.675 42.059 0.056 0.000 1.187 85 L HN 0.680 nan 8.230 nan 0.000 0.482 86 A N 3.337 126.177 122.820 0.034 0.000 2.409 86 A HA 0.543 4.863 4.320 0.000 0.000 0.262 86 A C 1.073 178.686 177.584 0.048 0.000 1.113 86 A CA 0.153 52.213 52.037 0.039 0.000 0.790 86 A CB 0.264 19.281 19.000 0.027 0.000 1.046 86 A HN 0.871 nan 8.150 nan 0.000 0.496 87 G N 1.039 109.873 108.800 0.056 0.000 3.523 87 G HA2 0.047 4.007 3.960 0.000 0.000 0.270 87 G HA3 0.047 4.007 3.960 0.000 0.000 0.270 87 G C 0.663 175.584 174.900 0.034 0.000 1.134 87 G CA 0.281 45.414 45.100 0.056 0.000 0.825 87 G HN 0.961 nan 8.290 nan 0.000 0.534 88 N N -0.767 117.948 118.700 0.026 0.000 2.457 88 N HA -0.019 4.721 4.740 0.000 0.000 0.180 88 N C 1.263 176.777 175.510 0.006 0.000 1.050 88 N CA 0.118 53.176 53.050 0.014 0.000 0.906 88 N CB 0.120 38.615 38.487 0.014 0.000 0.968 88 N HN 0.148 nan 8.380 nan 0.000 0.445 89 S N -0.006 115.699 115.700 0.009 0.000 2.614 89 S HA 0.219 4.689 4.470 0.000 0.000 0.265 89 S C -0.016 174.581 174.600 -0.005 0.000 1.303 89 S CA -0.640 57.561 58.200 0.001 0.000 1.000 89 S CB 1.101 64.303 63.200 0.003 0.000 0.935 89 S HN 0.256 nan 8.310 nan 0.000 0.551 90 S N 1.581 117.273 115.700 -0.015 0.000 2.690 90 S HA 0.490 4.960 4.470 0.000 0.000 0.291 90 S C -0.325 174.249 174.600 -0.043 0.000 1.138 90 S CA -0.750 57.433 58.200 -0.028 0.000 1.013 90 S CB 0.587 63.769 63.200 -0.030 0.000 1.053 90 S HN 0.669 nan 8.310 nan 0.000 0.539 91 L N 1.519 122.690 121.223 -0.087 0.000 2.514 91 L HA 0.033 4.373 4.340 0.000 0.000 0.280 91 L C 0.100 176.949 176.870 -0.034 0.000 1.223 91 L CA -0.326 54.433 54.840 -0.136 0.000 0.864 91 L CB -0.158 41.672 42.059 -0.381 0.000 1.118 91 L HN 0.670 nan 8.230 nan 0.000 0.494 92 c N 4.388 122.957 118.600 -0.051 0.000 2.662 92 c HA 0.164 4.734 4.570 0.000 0.000 0.420 92 c C -1.538 172.565 174.090 0.022 0.000 1.314 92 c CA -1.064 55.239 56.329 -0.044 0.000 1.963 92 c CB -0.386 42.049 42.510 -0.126 0.000 2.686 92 c HN 0.518 nan 8.230 nan 0.000 0.609 93 P HA 0.347 nan 4.420 nan 0.000 0.271 93 P C -0.653 176.492 177.300 -0.258 0.000 1.220 93 P CA 0.501 63.525 63.100 -0.127 0.000 0.768 93 P CB 0.438 32.075 31.700 -0.104 0.000 0.848 94 I N -0.518 119.801 120.570 -0.418 0.000 3.074 94 I HA 0.493 4.663 4.170 0.000 0.000 0.310 94 I C 0.151 176.002 176.117 -0.444 0.000 1.153 94 I CA -1.022 59.983 61.300 -0.492 0.000 0.993 94 I CB 2.338 39.876 38.000 -0.771 0.000 1.237 94 I HN 0.004 nan 8.210 nan 0.000 0.443 95 N N 1.320 119.781 118.700 -0.398 0.000 2.317 95 N HA 0.367 5.107 4.740 0.000 0.000 0.199 95 N C 0.299 175.708 175.510 -0.170 0.000 1.145 95 N CA 0.553 53.469 53.050 -0.223 0.000 0.882 95 N CB 1.865 40.263 38.487 -0.147 0.000 1.113 95 N HN 0.945 nan 8.380 nan 0.000 0.486 96 G N -0.344 108.166 108.800 -0.482 0.000 2.490 96 G HA2 0.441 4.401 3.960 0.000 0.000 0.308 96 G HA3 0.441 4.401 3.960 0.000 0.000 0.308 96 G C -2.231 172.207 174.900 -0.771 0.000 1.286 96 G CA -0.782 44.057 45.100 -0.435 0.000 0.825 96 G HN 0.062 nan 8.290 nan 0.000 0.479 97 W N 0.350 121.612 121.300 -0.062 0.000 2.683 97 W HA 0.710 5.370 4.660 0.000 0.000 0.329 97 W C 0.135 176.742 176.519 0.146 0.000 1.037 97 W CA -0.603 56.747 57.345 0.009 0.000 1.232 97 W CB 2.292 31.792 29.460 0.066 0.000 1.390 97 W HN 0.762 nan 8.180 nan 0.000 0.465 98 A N 2.828 125.814 122.820 0.277 0.000 2.290 98 A HA 0.684 5.004 4.320 0.000 0.000 0.310 98 A C -0.183 177.514 177.584 0.187 0.000 1.202 98 A CA -0.728 51.437 52.037 0.213 0.000 0.837 98 A CB 0.299 19.350 19.000 0.085 0.000 1.139 98 A HN 0.569 nan 8.150 nan 0.000 0.509 99 V N 2.039 121.955 119.914 0.004 0.000 2.694 99 V HA -0.070 4.050 4.120 0.000 0.000 0.306 99 V C 0.781 176.695 176.094 -0.299 0.000 1.054 99 V CA 0.729 62.679 62.300 -0.583 0.000 1.161 99 V CB -0.640 30.758 31.823 -0.707 0.000 0.916 99 V HN 0.968 nan 8.190 nan 0.000 0.490 100 Y N 2.893 122.856 120.300 -0.562 0.000 2.594 100 Y HA 0.328 4.878 4.550 0.000 0.000 0.283 100 Y C 1.225 176.973 175.900 -0.254 0.000 1.140 100 Y CA 0.662 58.595 58.100 -0.278 0.000 1.261 100 Y CB 0.730 39.106 38.460 -0.140 0.000 1.358 100 Y HN 0.849 nan 8.280 nan 0.000 0.513 101 S N 0.193 115.689 115.700 -0.339 0.000 2.547 101 S HA 0.539 5.009 4.470 0.000 0.000 0.270 101 S C -1.525 172.914 174.600 -0.268 0.000 1.150 101 S CA -0.929 57.084 58.200 -0.312 0.000 0.850 101 S CB 2.530 65.573 63.200 -0.261 0.000 1.118 101 S HN 0.187 nan 8.310 nan 0.000 0.461 102 K N 0.901 121.193 120.400 -0.181 0.000 2.565 102 K HA 0.361 4.681 4.320 0.000 0.000 0.251 102 K C -0.897 175.662 176.600 -0.069 0.000 0.956 102 K CA -0.436 55.791 56.287 -0.101 0.000 0.809 102 K CB 1.405 33.876 32.500 -0.048 0.000 1.267 102 K HN 0.767 nan 8.250 nan 0.000 0.438 103 D N 2.568 122.935 120.400 -0.055 0.000 2.366 103 D HA -0.025 4.615 4.640 0.000 0.000 0.205 103 D C -0.195 176.081 176.300 -0.040 0.000 1.022 103 D CA 0.251 54.211 54.000 -0.068 0.000 0.868 103 D CB -0.238 40.498 40.800 -0.107 0.000 0.953 103 D HN 0.797 nan 8.370 nan 0.000 0.514 104 N N -0.399 118.299 118.700 -0.003 0.000 2.693 104 N HA -0.260 4.480 4.740 0.000 0.000 0.249 104 N C 0.681 176.196 175.510 0.008 0.000 1.119 104 N CA 0.635 53.698 53.050 0.022 0.000 0.717 104 N CB -1.132 37.370 38.487 0.024 0.000 1.071 104 N HN 0.375 nan 8.380 nan 0.000 0.555 105 S N -0.469 115.218 115.700 -0.021 0.000 2.399 105 S HA -0.112 4.358 4.470 0.000 0.000 0.231 105 S C 1.573 176.168 174.600 -0.009 0.000 1.022 105 S CA 1.035 59.205 58.200 -0.051 0.000 0.983 105 S CB -0.112 63.016 63.200 -0.119 0.000 0.803 105 S HN 0.449 nan 8.310 nan 0.000 0.480 106 I N 1.383 121.981 120.570 0.047 0.000 2.406 106 I HA -0.071 4.099 4.170 0.000 0.000 0.249 106 I C 3.011 179.265 176.117 0.228 0.000 1.122 106 I CA 0.863 62.233 61.300 0.116 0.000 1.431 106 I CB -0.277 37.808 38.000 0.143 0.000 1.087 106 I HN 0.190 nan 8.210 nan 0.000 0.424 107 R N 0.985 121.587 120.500 0.170 0.000 2.080 107 R HA -0.133 4.207 4.340 0.000 0.000 0.236 107 R C 2.342 178.677 176.300 0.058 0.000 1.137 107 R CA 1.573 57.758 56.100 0.142 0.000 0.943 107 R CB -0.394 29.964 30.300 0.096 0.000 0.846 107 R HN 0.300 nan 8.270 nan 0.000 0.431 108 I N -0.101 120.484 120.570 0.025 0.000 2.208 108 I HA -0.187 3.983 4.170 0.000 0.000 0.245 108 I C 2.408 178.502 176.117 -0.038 0.000 1.097 108 I CA 1.473 62.761 61.300 -0.019 0.000 1.363 108 I CB -0.626 37.354 38.000 -0.034 0.000 1.051 108 I HN 0.349 nan 8.210 nan 0.000 0.413 109 G N -0.440 108.353 108.800 -0.013 0.000 2.535 109 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 109 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 109 G C 1.695 176.576 174.900 -0.032 0.000 1.122 109 G CA 0.903 45.984 45.100 -0.031 0.000 0.769 109 G HN 0.383 nan 8.290 nan 0.000 0.549 110 S N -0.200 115.441 115.700 -0.098 0.000 2.399 110 S HA -0.090 4.380 4.470 0.000 0.000 0.231 110 S C 2.095 176.519 174.600 -0.294 0.000 1.022 110 S CA 2.086 60.005 58.200 -0.468 0.000 0.983 110 S CB -0.125 62.664 63.200 -0.685 0.000 0.803 110 S HN 0.613 nan 8.310 nan 0.000 0.480 111 K N -0.720 119.577 120.400 -0.171 0.000 2.380 111 K HA 0.286 4.606 4.320 0.000 0.000 0.200 111 K C 1.128 177.675 176.600 -0.089 0.000 1.201 111 K CA 0.522 56.736 56.287 -0.123 0.000 0.916 111 K CB -0.238 32.202 32.500 -0.100 0.000 1.187 111 K HN 0.281 nan 8.250 nan 0.000 0.498 112 G N 0.731 109.483 108.800 -0.081 0.000 2.653 112 G HA2 0.069 4.029 3.960 0.000 0.000 0.265 112 G HA3 0.069 4.029 3.960 0.000 0.000 0.265 112 G C -0.886 173.952 174.900 -0.103 0.000 1.237 112 G CA -0.396 44.663 45.100 -0.069 0.000 0.946 112 G HN 0.290 nan 8.290 nan 0.000 0.522 113 D N 0.361 120.686 120.400 -0.125 0.000 2.524 113 D HA 0.330 4.970 4.640 0.000 0.000 0.222 113 D C -0.286 175.770 176.300 -0.407 0.000 1.142 113 D CA 0.065 53.913 54.000 -0.253 0.000 0.973 113 D CB 1.153 41.795 40.800 -0.262 0.000 1.025 113 D HN -0.005 nan 8.370 nan 0.000 0.519 114 V N 2.504 122.227 119.914 -0.318 0.000 2.459 114 V HA 0.327 4.447 4.120 0.000 0.000 0.295 114 V C 0.387 176.316 176.094 -0.274 0.000 1.029 114 V CA -0.906 61.208 62.300 -0.309 0.000 0.874 114 V CB 1.168 32.879 31.823 -0.186 0.000 0.985 114 V HN 0.277 nan 8.190 nan 0.000 0.438 115 F N 3.110 122.946 119.950 -0.190 0.000 2.563 115 F HA 0.159 4.686 4.527 0.000 0.000 0.363 115 F C 0.702 176.421 175.800 -0.135 0.000 1.123 115 F CA 0.233 58.152 58.000 -0.135 0.000 1.307 115 F CB 0.984 39.931 39.000 -0.088 0.000 1.115 115 F HN 0.390 nan 8.300 nan 0.000 0.592 116 V N 6.893 126.889 119.914 0.137 0.000 2.508 116 V HA 0.513 4.633 4.120 0.000 0.000 0.281 116 V C -0.305 175.848 176.094 0.098 0.000 1.041 116 V CA -0.237 62.099 62.300 0.060 0.000 1.016 116 V CB 0.209 32.053 31.823 0.036 0.000 0.984 116 V HN 0.645 nan 8.190 nan 0.000 0.478 117 I N 4.121 124.726 120.570 0.059 0.000 3.264 117 I HA 0.832 5.002 4.170 0.000 0.000 0.315 117 I C -0.478 175.670 176.117 0.052 0.000 1.154 117 I CA -1.206 60.130 61.300 0.061 0.000 0.962 117 I CB 2.411 40.414 38.000 0.005 0.000 1.265 117 I HN 0.662 nan 8.210 nan 0.000 0.463 118 R N 0.460 120.994 120.500 0.058 0.000 2.762 118 R HA 0.347 4.687 4.340 0.000 0.000 0.271 118 R C -1.286 175.040 176.300 0.042 0.000 1.038 118 R CA -0.913 55.199 56.100 0.019 0.000 0.906 118 R CB 1.498 31.789 30.300 -0.015 0.000 1.259 118 R HN 0.836 nan 8.270 nan 0.000 0.457 119 E N -0.353 119.846 120.200 -0.002 0.000 2.252 119 E HA -0.148 4.202 4.350 0.000 0.000 0.218 119 E C -2.578 174.100 176.600 0.130 0.000 1.253 119 E CA 0.432 56.904 56.400 0.121 0.000 0.705 119 E CB -1.305 28.512 29.700 0.196 0.000 1.172 119 E HN 0.224 nan 8.360 nan 0.000 0.369 120 P HA 0.442 nan 4.420 nan 0.000 0.276 120 P C -0.398 176.538 177.300 -0.607 0.000 1.244 120 P CA -0.294 62.676 63.100 -0.217 0.000 0.801 120 P CB 0.478 32.021 31.700 -0.262 0.000 1.006 121 F N -1.459 118.080 119.950 -0.686 0.000 2.713 121 F HA 0.664 5.191 4.527 0.000 0.000 0.311 121 F C -1.612 173.890 175.800 -0.497 0.000 1.141 121 F CA -1.347 56.004 58.000 -1.081 0.000 0.939 121 F CB 0.750 39.543 39.000 -0.345 0.000 1.325 121 F HN 0.039 nan 8.300 nan 0.000 0.453 122 I N 1.902 122.297 120.570 -0.291 0.000 2.493 122 I HA 0.638 4.808 4.170 0.000 0.000 0.298 122 I C -0.427 175.755 176.117 0.108 0.000 0.998 122 I CA -0.759 60.380 61.300 -0.268 0.000 1.137 122 I CB 1.943 39.442 38.000 -0.835 0.000 1.310 122 I HN 0.742 nan 8.210 nan 0.000 0.445 123 S N 4.057 119.916 115.700 0.265 0.000 2.541 123 S HA 0.645 5.115 4.470 0.000 0.000 0.271 123 S C -1.231 173.739 174.600 0.618 0.000 1.133 123 S CA -0.415 58.107 58.200 0.537 0.000 0.876 123 S CB 1.356 64.971 63.200 0.691 0.000 1.105 123 S HN 0.689 nan 8.310 nan 0.000 0.470 124 c N 2.516 121.438 118.600 0.537 0.000 2.667 124 c HA 0.921 5.491 4.570 0.000 0.000 0.323 124 c C 0.916 175.089 174.090 0.137 0.000 1.214 124 c CA -0.598 55.962 56.329 0.385 0.000 1.721 124 c CB 1.255 43.953 42.510 0.314 0.000 2.275 124 c HN 1.007 nan 8.230 nan 0.000 0.491 125 S N 0.514 116.170 115.700 -0.073 0.000 2.618 125 S HA 0.351 4.821 4.470 0.000 0.000 0.284 125 S C 0.874 175.397 174.600 -0.129 0.000 1.102 125 S CA -0.124 57.813 58.200 -0.437 0.000 0.984 125 S CB 0.009 62.563 63.200 -1.077 0.000 1.280 125 S HN 0.914 nan 8.310 nan 0.000 0.525 126 H N 0.026 118.911 119.070 -0.308 0.000 2.551 126 H HA 0.381 4.937 4.556 0.000 0.000 0.266 126 H C 1.099 176.374 175.328 -0.088 0.000 0.977 126 H CA 0.422 56.395 56.048 -0.125 0.000 1.163 126 H CB -0.456 29.258 29.762 -0.081 0.000 1.381 126 H HN 0.469 nan 8.280 nan 0.000 0.581 127 L N -0.084 120.857 121.223 -0.469 0.000 2.806 127 L HA 0.242 4.582 4.340 0.000 0.000 0.242 127 L C 0.341 177.128 176.870 -0.138 0.000 1.068 127 L CA 0.080 54.714 54.840 -0.344 0.000 0.923 127 L CB 0.605 42.377 42.059 -0.478 0.000 1.364 127 L HN 0.203 nan 8.230 nan 0.000 0.511 128 E N -1.151 119.000 120.200 -0.081 0.000 2.433 128 E HA 0.525 4.875 4.350 0.000 0.000 0.273 128 E C -1.590 175.092 176.600 0.137 0.000 0.950 128 E CA -0.877 55.546 56.400 0.037 0.000 0.796 128 E CB 2.272 32.007 29.700 0.059 0.000 1.330 128 E HN -0.147 nan 8.360 nan 0.000 0.455 129 c N 0.444 119.132 118.600 0.147 0.000 2.455 129 c HA 0.662 5.232 4.570 0.000 0.000 0.320 129 c C -0.555 173.585 174.090 0.083 0.000 1.226 129 c CA -0.495 55.946 56.329 0.188 0.000 1.569 129 c CB 0.827 43.469 42.510 0.220 0.000 2.200 129 c HN 0.616 nan 8.230 nan 0.000 0.491 130 R N 1.153 121.683 120.500 0.051 0.000 2.795 130 R HA 0.637 4.977 4.340 0.000 0.000 0.275 130 R C -1.086 175.046 176.300 -0.280 0.000 0.981 130 R CA -0.496 55.476 56.100 -0.213 0.000 0.917 130 R CB 1.985 31.971 30.300 -0.523 0.000 1.202 130 R HN 0.629 nan 8.270 nan 0.000 0.469 131 T N 2.677 117.018 114.554 -0.356 0.000 2.744 131 T HA 0.416 4.766 4.350 0.000 0.000 0.291 131 T C -0.551 173.855 174.700 -0.490 0.000 0.957 131 T CA -0.227 61.678 62.100 -0.325 0.000 1.002 131 T CB 0.197 68.949 68.868 -0.193 0.000 0.919 131 T HN 0.169 nan 8.240 nan 0.000 0.468 132 F N 3.364 122.873 119.950 -0.735 0.000 2.403 132 F HA 0.774 5.301 4.527 0.000 0.000 0.326 132 F C 0.024 175.413 175.800 -0.685 0.000 1.081 132 F CA -1.129 56.281 58.000 -0.985 0.000 1.041 132 F CB 1.060 39.155 39.000 -1.509 0.000 1.234 132 F HN 0.583 nan 8.300 nan 0.000 0.503 133 F N -1.027 118.724 119.950 -0.332 0.000 2.744 133 F HA 0.562 5.089 4.527 0.000 0.000 0.311 133 F C -2.135 173.582 175.800 -0.139 0.000 1.144 133 F CA -1.546 56.323 58.000 -0.218 0.000 0.938 133 F CB 0.949 39.815 39.000 -0.222 0.000 1.292 133 F HN 0.150 nan 8.300 nan 0.000 0.444 134 L N 3.116 124.404 121.223 0.109 0.000 2.259 134 L HA 0.433 4.773 4.340 0.000 0.000 0.288 134 L C 0.452 177.377 176.870 0.091 0.000 1.051 134 L CA -0.627 54.245 54.840 0.054 0.000 0.824 134 L CB 1.285 43.405 42.059 0.102 0.000 1.206 134 L HN 0.952 nan 8.230 nan 0.000 0.429 135 T N -0.618 113.942 114.554 0.010 0.000 2.766 135 T HA 0.083 4.433 4.350 0.000 0.000 0.295 135 T C 0.610 175.326 174.700 0.027 0.000 1.024 135 T CA -0.520 61.557 62.100 -0.038 0.000 1.018 135 T CB 1.242 69.874 68.868 -0.392 0.000 1.002 135 T HN 0.468 nan 8.240 nan 0.000 0.532 136 Q N 0.033 119.875 119.800 0.070 0.000 2.189 136 Q HA 0.230 4.570 4.340 0.000 0.000 0.221 136 Q C 1.354 177.433 176.000 0.131 0.000 0.848 136 Q CA 0.396 56.268 55.803 0.115 0.000 1.007 136 Q CB 0.383 29.197 28.738 0.127 0.000 1.116 136 Q HN 1.221 nan 8.270 nan 0.000 0.481 137 G N 1.292 110.146 108.800 0.091 0.000 2.341 137 G HA2 -0.193 3.767 3.960 0.000 0.000 0.292 137 G HA3 -0.193 3.767 3.960 0.000 0.000 0.292 137 G C 0.114 175.095 174.900 0.136 0.000 1.021 137 G CA 0.642 45.810 45.100 0.115 0.000 0.905 137 G HN 0.588 nan 8.290 nan 0.000 0.508 138 A N -1.250 121.698 122.820 0.213 0.000 2.581 138 A HA 0.867 5.187 4.320 0.000 0.000 0.290 138 A C -0.690 176.990 177.584 0.161 0.000 1.119 138 A CA -0.757 51.371 52.037 0.152 0.000 0.670 138 A CB 1.099 20.178 19.000 0.133 0.000 1.280 138 A HN 0.789 nan 8.150 nan 0.000 0.425 139 L N 0.624 121.866 121.223 0.032 0.000 2.342 139 L HA 0.504 4.844 4.340 0.000 0.000 0.271 139 L C -0.448 176.359 176.870 -0.104 0.000 1.008 139 L CA -0.830 53.967 54.840 -0.073 0.000 0.818 139 L CB 1.622 43.590 42.059 -0.151 0.000 1.296 139 L HN 0.679 nan 8.230 nan 0.000 0.427 140 L N 2.593 123.714 121.223 -0.170 0.000 2.506 140 L HA -0.010 4.330 4.340 0.000 0.000 0.281 140 L C 0.998 177.750 176.870 -0.197 0.000 1.228 140 L CA 0.382 55.052 54.840 -0.284 0.000 0.850 140 L CB -0.128 41.764 42.059 -0.278 0.000 1.110 140 L HN 0.770 nan 8.230 nan 0.000 0.496 141 N N 0.601 119.155 118.700 -0.243 0.000 2.782 141 N HA -0.199 4.541 4.740 0.000 0.000 0.251 141 N C -0.666 174.815 175.510 -0.047 0.000 1.101 141 N CA 1.166 54.169 53.050 -0.078 0.000 0.764 141 N CB -0.802 37.672 38.487 -0.022 0.000 1.122 141 N HN 0.833 nan 8.380 nan 0.000 0.561 142 D N -0.530 119.840 120.400 -0.051 0.000 2.433 142 D HA 0.348 4.988 4.640 0.000 0.000 0.236 142 D C 1.327 177.638 176.300 0.018 0.000 1.026 142 D CA -0.392 53.612 54.000 0.007 0.000 0.884 142 D CB 0.956 41.779 40.800 0.039 0.000 1.384 142 D HN 0.162 nan 8.370 nan 0.000 0.477 143 K N 1.312 121.712 120.400 -0.000 0.000 2.211 143 K HA -0.191 4.129 4.320 0.000 0.000 0.204 143 K C 0.963 177.490 176.600 -0.121 0.000 1.047 143 K CA 1.184 57.426 56.287 -0.076 0.000 0.935 143 K CB -0.232 32.176 32.500 -0.153 0.000 0.728 143 K HN 0.494 nan 8.250 nan 0.000 0.452 144 H N 1.124 120.196 119.070 0.004 0.000 2.561 144 H HA -0.003 4.553 4.556 0.000 0.000 0.278 144 H C 1.897 177.241 175.328 0.026 0.000 1.014 144 H CA 1.332 57.383 56.048 0.005 0.000 1.211 144 H CB 0.248 30.002 29.762 -0.013 0.000 1.365 144 H HN 0.518 nan 8.280 nan 0.000 0.594 145 S N -0.027 115.736 115.700 0.105 0.000 2.603 145 S HA -0.076 4.394 4.470 0.000 0.000 0.220 145 S C 0.724 175.410 174.600 0.143 0.000 0.967 145 S CA -0.403 57.858 58.200 0.102 0.000 0.920 145 S CB -0.359 62.848 63.200 0.012 0.000 0.773 145 S HN 0.336 nan 8.310 nan 0.000 0.529 146 N N 1.010 119.769 118.700 0.099 0.000 2.265 146 N HA 0.162 4.902 4.740 0.000 0.000 0.231 146 N C 0.983 176.548 175.510 0.091 0.000 1.266 146 N CA 0.705 53.809 53.050 0.091 0.000 0.862 146 N CB -0.095 38.413 38.487 0.035 0.000 1.100 146 N HN 0.433 nan 8.380 nan 0.000 0.439 147 G N 1.049 109.892 108.800 0.071 0.000 2.468 147 G HA2 -0.317 3.643 3.960 0.000 0.000 0.311 147 G HA3 -0.317 3.643 3.960 0.000 0.000 0.311 147 G C 0.782 175.720 174.900 0.065 0.000 0.942 147 G CA 1.226 46.356 45.100 0.051 0.000 0.893 147 G HN 0.799 nan 8.290 nan 0.000 0.513 148 T N -2.745 111.870 114.554 0.101 0.000 3.227 148 T HA 0.167 4.517 4.350 0.000 0.000 0.257 148 T C 2.074 176.816 174.700 0.070 0.000 1.162 148 T CA 0.764 62.928 62.100 0.107 0.000 1.051 148 T CB 0.225 69.185 68.868 0.153 0.000 0.953 148 T HN 0.457 nan 8.240 nan 0.000 0.535 149 V N 1.621 121.555 119.914 0.034 0.000 2.913 149 V HA -0.187 3.933 4.120 0.000 0.000 0.260 149 V C 2.638 178.735 176.094 0.005 0.000 1.098 149 V CA 1.296 63.597 62.300 0.001 0.000 1.121 149 V CB -1.088 30.717 31.823 -0.029 0.000 0.714 149 V HN 0.691 nan 8.190 nan 0.000 0.487 150 K N 0.317 120.725 120.400 0.014 0.000 2.015 150 K HA -0.290 4.030 4.320 0.000 0.000 0.216 150 K C 1.273 177.860 176.600 -0.021 0.000 1.052 150 K CA 2.067 58.352 56.287 -0.004 0.000 0.937 150 K CB -0.230 32.273 32.500 0.006 0.000 0.719 150 K HN 0.388 nan 8.250 nan 0.000 0.446 151 D N -0.832 119.565 120.400 -0.005 0.000 2.511 151 D HA -0.104 4.536 4.640 0.000 0.000 0.250 151 D C -0.523 175.748 176.300 -0.049 0.000 0.782 151 D CA 1.259 55.250 54.000 -0.015 0.000 1.711 151 D CB -0.593 40.178 40.800 -0.047 0.000 1.347 151 D HN 0.315 nan 8.370 nan 0.000 0.692 152 R N 0.611 121.000 120.500 -0.185 0.000 2.480 152 R HA 0.685 5.025 4.340 0.000 0.000 0.306 152 R C -0.458 175.726 176.300 -0.193 0.000 0.958 152 R CA -0.205 55.664 56.100 -0.384 0.000 0.861 152 R CB 2.289 31.972 30.300 -1.028 0.000 1.171 152 R HN 0.271 nan 8.270 nan 0.000 0.445 153 S N 1.261 116.958 115.700 -0.004 0.000 2.588 153 S HA 0.413 4.883 4.470 0.000 0.000 0.269 153 S C -2.557 172.083 174.600 0.067 0.000 1.157 153 S CA -1.209 57.002 58.200 0.017 0.000 0.824 153 S CB 2.103 65.334 63.200 0.052 0.000 1.126 153 S HN 0.259 nan 8.310 nan 0.000 0.464 154 P HA 0.141 nan 4.420 nan 0.000 0.233 154 P C 0.396 177.580 177.300 -0.193 0.000 1.167 154 P CA 0.997 63.989 63.100 -0.181 0.000 0.770 154 P CB -0.285 31.213 31.700 -0.337 0.000 0.837 155 H N -2.428 116.711 119.070 0.114 0.000 2.592 155 H HA 0.208 4.764 4.556 0.000 0.000 0.265 155 H C 0.872 176.253 175.328 0.088 0.000 0.955 155 H CA -0.417 55.685 56.048 0.089 0.000 1.175 155 H CB 0.067 29.877 29.762 0.079 0.000 1.433 155 H HN -0.136 nan 8.280 nan 0.000 0.537 156 R N 2.464 123.074 120.500 0.185 0.000 2.484 156 R HA 0.052 4.392 4.340 0.000 0.000 0.293 156 R C -0.298 176.052 176.300 0.084 0.000 1.023 156 R CA 0.317 56.505 56.100 0.147 0.000 1.037 156 R CB 0.112 30.543 30.300 0.218 0.000 0.951 156 R HN 0.303 nan 8.270 nan 0.000 0.418 157 T N 1.446 116.008 114.554 0.013 0.000 2.900 157 T HA 0.448 4.798 4.350 0.000 0.000 0.295 157 T C -0.910 173.661 174.700 -0.214 0.000 1.044 157 T CA -1.059 61.004 62.100 -0.061 0.000 0.995 157 T CB 1.321 70.229 68.868 0.066 0.000 1.072 157 T HN 0.329 nan 8.240 nan 0.000 0.473 158 L N 3.369 124.395 121.223 -0.327 0.000 2.278 158 L HA 0.668 5.008 4.340 0.000 0.000 0.287 158 L C -0.630 175.860 176.870 -0.632 0.000 1.072 158 L CA -0.122 54.477 54.840 -0.402 0.000 0.819 158 L CB -0.066 41.816 42.059 -0.294 0.000 1.176 158 L HN 0.817 nan 8.230 nan 0.000 0.435 159 M N 3.365 122.458 119.600 -0.844 0.000 2.755 159 M HA 0.681 5.161 4.480 0.000 0.000 0.298 159 M C -0.422 175.034 176.300 -1.406 0.000 1.251 159 M CA -0.716 54.009 55.300 -0.958 0.000 0.817 159 M CB 2.450 34.607 32.600 -0.739 0.000 1.760 159 M HN 0.644 nan 8.290 nan 0.000 0.473 160 S N 0.061 115.141 115.700 -1.033 0.000 2.579 160 S HA 0.903 5.373 4.470 0.000 0.000 0.272 160 S C -0.931 173.405 174.600 -0.440 0.000 1.141 160 S CA -0.801 56.783 58.200 -1.027 0.000 0.843 160 S CB 1.783 64.005 63.200 -1.630 0.000 1.122 160 S HN 1.136 nan 8.310 nan 0.000 0.468 161 C N -1.316 117.835 119.300 -0.248 0.000 3.318 161 C HA 0.870 5.330 4.460 0.000 0.000 0.322 161 C C -3.238 171.640 174.990 -0.187 0.000 1.398 161 C CA -1.961 56.974 59.018 -0.139 0.000 1.339 161 C CB 0.487 28.233 27.740 0.011 0.000 1.668 161 C HN 0.676 nan 8.230 nan 0.000 0.462 162 P HA 0.250 nan 4.420 nan 0.000 0.269 162 P C 0.132 177.355 177.300 -0.127 0.000 1.209 162 P CA 0.121 63.147 63.100 -0.123 0.000 0.776 162 P CB 0.346 31.994 31.700 -0.087 0.000 0.876 163 V N 0.137 119.978 119.914 -0.121 0.000 2.694 163 V HA 0.319 4.439 4.120 0.000 0.000 0.306 163 V C 1.532 177.536 176.094 -0.150 0.000 1.054 163 V CA 0.614 62.832 62.300 -0.137 0.000 1.161 163 V CB -0.851 30.907 31.823 -0.109 0.000 0.916 163 V HN 0.995 nan 8.190 nan 0.000 0.490 164 G N 2.357 111.065 108.800 -0.152 0.000 2.217 164 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 164 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 164 G C -0.002 174.824 174.900 -0.123 0.000 0.990 164 G CA 0.309 45.322 45.100 -0.147 0.000 0.627 164 G HN 0.917 nan 8.290 nan 0.000 0.522 165 E N 0.780 120.906 120.200 -0.122 0.000 2.266 165 E HA 0.597 4.947 4.350 0.000 0.000 0.277 165 E C 0.658 177.176 176.600 -0.137 0.000 1.018 165 E CA -0.158 56.176 56.400 -0.109 0.000 0.840 165 E CB 1.345 30.991 29.700 -0.091 0.000 1.082 165 E HN 0.655 nan 8.360 nan 0.000 0.395 166 A N 4.524 127.268 122.820 -0.127 0.000 2.520 166 A HA 0.149 4.469 4.320 0.000 0.000 0.245 166 A C -2.026 175.436 177.584 -0.202 0.000 1.072 166 A CA -1.054 50.886 52.037 -0.161 0.000 0.761 166 A CB -0.359 18.566 19.000 -0.126 0.000 1.004 166 A HN 0.344 nan 8.150 nan 0.000 0.499 167 P HA 0.120 nan 4.420 nan 0.000 0.276 167 P C 0.011 177.216 177.300 -0.158 0.000 1.264 167 P CA 0.398 63.290 63.100 -0.346 0.000 0.769 167 P CB 1.414 32.510 31.700 -1.006 0.000 0.840 168 S N 3.484 119.112 115.700 -0.120 0.000 4.341 168 S HA 0.206 4.676 4.470 0.000 0.000 0.220 168 S C 0.614 174.959 174.600 -0.425 0.000 1.133 168 S CA -0.219 57.712 58.200 -0.448 0.000 1.679 168 S CB -0.731 62.234 63.200 -0.391 0.000 1.237 168 S HN 0.399 nan 8.310 nan 0.000 0.744 169 Y N 2.209 122.469 120.300 -0.066 0.000 4.839 169 Y HA -0.298 4.252 4.550 0.000 0.000 0.211 169 Y C 1.281 177.169 175.900 -0.019 0.000 0.979 169 Y CA 1.262 59.337 58.100 -0.040 0.000 1.868 169 Y CB -1.558 36.864 38.460 -0.064 0.000 1.589 169 Y HN 0.703 nan 8.280 nan 0.000 0.537 170 N N -1.654 117.091 118.700 0.075 0.000 2.118 170 N HA 0.088 4.828 4.740 0.000 0.000 0.226 170 N C -0.638 174.901 175.510 0.049 0.000 1.305 170 N CA 0.244 53.324 53.050 0.050 0.000 0.890 170 N CB 0.248 38.745 38.487 0.017 0.000 1.118 170 N HN 0.042 nan 8.380 nan 0.000 0.511 171 S N 0.903 116.667 115.700 0.106 0.000 2.480 171 S HA 0.324 4.794 4.470 0.000 0.000 0.286 171 S C -0.233 174.401 174.600 0.057 0.000 1.180 171 S CA -0.759 57.519 58.200 0.130 0.000 1.075 171 S CB 2.067 65.480 63.200 0.355 0.000 0.996 171 S HN 0.225 nan 8.310 nan 0.000 0.487 172 R N 2.297 122.760 120.500 -0.062 0.000 2.308 172 R HA 0.251 4.591 4.340 0.000 0.000 0.305 172 R C -0.800 175.438 176.300 -0.103 0.000 1.053 172 R CA -0.461 55.594 56.100 -0.074 0.000 0.957 172 R CB 0.334 30.538 30.300 -0.159 0.000 1.022 172 R HN 0.608 nan 8.270 nan 0.000 0.461 173 F N 4.106 123.981 119.950 -0.125 0.000 2.484 173 F HA 0.064 4.591 4.527 0.000 0.000 0.360 173 F C 0.671 176.384 175.800 -0.145 0.000 1.101 173 F CA 0.427 58.342 58.000 -0.142 0.000 1.251 173 F CB 0.920 39.869 39.000 -0.084 0.000 1.132 173 F HN 0.643 nan 8.300 nan 0.000 0.570 174 E N 2.308 121.851 120.200 -1.096 0.000 2.357 174 E HA 0.178 4.528 4.350 0.000 0.000 0.202 174 E C -0.205 175.918 176.600 -0.795 0.000 0.855 174 E CA 0.237 56.222 56.400 -0.692 0.000 1.048 174 E CB 0.732 30.180 29.700 -0.419 0.000 1.037 174 E HN 0.484 nan 8.360 nan 0.000 0.499 175 S N -0.206 114.815 115.700 -1.132 0.000 2.565 175 S HA 0.299 4.769 4.470 0.000 0.000 0.274 175 S C -1.240 173.151 174.600 -0.349 0.000 1.144 175 S CA -0.611 57.285 58.200 -0.507 0.000 0.849 175 S CB 1.706 64.746 63.200 -0.266 0.000 1.103 175 S HN -0.063 nan 8.310 nan 0.000 0.455 176 V N 2.472 122.390 119.914 0.006 0.000 2.508 176 V HA 0.737 4.857 4.120 0.000 0.000 0.281 176 V C 0.398 176.423 176.094 -0.115 0.000 1.041 176 V CA 0.417 62.735 62.300 0.029 0.000 1.016 176 V CB 0.261 32.137 31.823 0.088 0.000 0.984 176 V HN 1.035 nan 8.190 nan 0.000 0.478 177 A N 5.458 128.201 122.820 -0.129 0.000 2.582 177 A HA 0.594 4.914 4.320 0.000 0.000 0.297 177 A C -0.398 177.134 177.584 -0.087 0.000 1.059 177 A CA -0.696 51.199 52.037 -0.235 0.000 0.705 177 A CB 1.049 19.922 19.000 -0.212 0.000 1.279 177 A HN 1.011 nan 8.150 nan 0.000 0.404 178 W N 1.237 122.540 121.300 0.005 0.000 2.862 178 W HA 0.559 5.219 4.660 0.000 0.000 0.376 178 W C -0.029 176.515 176.519 0.042 0.000 1.028 178 W CA 0.299 57.657 57.345 0.021 0.000 1.757 178 W CB 0.207 29.678 29.460 0.018 0.000 1.128 178 W HN 0.926 nan 8.180 nan 0.000 0.566 179 S N 0.934 116.698 115.700 0.106 0.000 2.535 179 S HA 0.723 5.193 4.470 0.000 0.000 0.272 179 S C -1.173 173.419 174.600 -0.013 0.000 1.149 179 S CA 0.013 58.300 58.200 0.144 0.000 0.888 179 S CB 1.399 64.748 63.200 0.248 0.000 1.110 179 S HN 0.412 nan 8.310 nan 0.000 0.463 180 A N 1.983 124.831 122.820 0.047 0.000 2.599 180 A HA 0.942 5.262 4.320 0.000 0.000 0.290 180 A C -0.654 176.914 177.584 -0.025 0.000 1.101 180 A CA -0.385 51.658 52.037 0.010 0.000 0.674 180 A CB 1.338 20.370 19.000 0.054 0.000 1.277 180 A HN 1.404 nan 8.150 nan 0.000 0.419 181 S N -1.218 114.445 115.700 -0.061 0.000 2.596 181 S HA 0.918 5.388 4.470 0.000 0.000 0.270 181 S C -1.122 173.431 174.600 -0.079 0.000 1.155 181 S CA 0.317 58.403 58.200 -0.190 0.000 0.827 181 S CB 1.645 64.766 63.200 -0.133 0.000 1.130 181 S HN 2.588 nan 8.310 nan 0.000 0.467 182 A N 0.657 123.423 122.820 -0.091 0.000 2.608 182 A HA 0.846 5.166 4.320 0.000 0.000 0.292 182 A C -0.805 176.849 177.584 0.116 0.000 1.066 182 A CA -0.223 51.755 52.037 -0.098 0.000 0.676 182 A CB 0.510 19.092 19.000 -0.697 0.000 1.277 182 A HN 2.230 nan 8.150 nan 0.000 0.413 183 c N -0.611 118.167 118.600 0.297 0.000 3.303 183 c HA 0.813 5.383 4.570 0.000 0.000 0.340 183 c C -0.851 173.401 174.090 0.271 0.000 1.274 183 c CA -0.756 55.801 56.329 0.380 0.000 1.234 183 c CB 0.451 43.105 42.510 0.240 0.000 1.532 183 c HN 1.346 nan 8.230 nan 0.000 0.483 184 H N 0.730 119.708 119.070 -0.154 0.000 2.466 184 H HA 0.549 5.105 4.556 0.000 0.000 0.338 184 H C 0.543 175.757 175.328 -0.190 0.000 1.091 184 H CA 0.130 55.884 56.048 -0.489 0.000 1.207 184 H CB 1.461 30.494 29.762 -1.215 0.000 1.466 184 H HN 0.837 nan 8.280 nan 0.000 0.493 185 D N 2.585 122.871 120.400 -0.189 0.000 2.349 185 D HA 0.136 4.776 4.640 0.000 0.000 0.214 185 D C 1.442 177.746 176.300 0.007 0.000 1.063 185 D CA 0.617 54.603 54.000 -0.023 0.000 0.847 185 D CB 0.423 41.230 40.800 0.011 0.000 0.933 185 D HN 0.856 nan 8.370 nan 0.000 0.513 186 G N -0.869 108.005 108.800 0.124 0.000 2.278 186 G HA2 -0.287 3.673 3.960 0.000 0.000 0.210 186 G HA3 -0.287 3.673 3.960 0.000 0.000 0.210 186 G C 1.171 175.962 174.900 -0.181 0.000 1.000 186 G CA 0.421 45.496 45.100 -0.042 0.000 0.635 186 G HN 0.384 nan 8.290 nan 0.000 0.495 187 T N 0.113 114.578 114.554 -0.148 0.000 3.111 187 T HA 0.505 4.855 4.350 0.000 0.000 0.236 187 T C 0.969 175.513 174.700 -0.260 0.000 0.984 187 T CA 1.668 63.695 62.100 -0.123 0.000 1.195 187 T CB 0.215 69.062 68.868 -0.034 0.000 0.929 187 T HN 1.247 nan 8.240 nan 0.000 0.431 188 S N -1.028 114.225 115.700 -0.745 0.000 2.656 188 S HA 0.566 5.036 4.470 0.000 0.000 0.273 188 S C -1.968 171.950 174.600 -1.137 0.000 1.168 188 S CA -1.280 56.362 58.200 -0.930 0.000 0.817 188 S CB 0.857 63.676 63.200 -0.636 0.000 1.146 188 S HN 0.406 nan 8.310 nan 0.000 0.475 189 W N 1.034 122.033 121.300 -0.502 0.000 2.238 189 W HA 0.545 5.205 4.660 0.000 0.000 0.321 189 W C -0.175 176.232 176.519 -0.187 0.000 1.293 189 W CA -0.207 57.024 57.345 -0.191 0.000 1.204 189 W CB 0.707 30.209 29.460 0.070 0.000 1.167 189 W HN 0.528 nan 8.180 nan 0.000 0.553 190 L N 5.000 126.371 121.223 0.246 0.000 2.287 190 L HA 0.595 4.935 4.340 0.000 0.000 0.287 190 L C 0.077 177.049 176.870 0.171 0.000 1.022 190 L CA -0.200 54.769 54.840 0.214 0.000 0.814 190 L CB 0.838 43.016 42.059 0.199 0.000 1.217 190 L HN 0.380 nan 8.230 nan 0.000 0.420 191 T N 2.948 117.560 114.554 0.097 0.000 2.855 191 T HA 0.731 5.081 4.350 0.000 0.000 0.281 191 T C -0.197 174.487 174.700 -0.026 0.000 1.007 191 T CA -0.530 61.572 62.100 0.004 0.000 1.009 191 T CB 1.295 70.147 68.868 -0.028 0.000 0.983 191 T HN 0.490 nan 8.240 nan 0.000 0.455 192 I N 2.021 122.555 120.570 -0.059 0.000 2.439 192 I HA 0.562 4.732 4.170 0.000 0.000 0.283 192 I C 0.366 176.417 176.117 -0.110 0.000 1.023 192 I CA -0.788 60.461 61.300 -0.085 0.000 1.100 192 I CB 1.735 39.683 38.000 -0.087 0.000 1.238 192 I HN 0.973 nan 8.210 nan 0.000 0.445 193 G N 7.212 115.929 108.800 -0.140 0.000 2.544 193 G HA2 0.742 4.702 3.960 0.000 0.000 0.313 193 G HA3 0.742 4.702 3.960 0.000 0.000 0.313 193 G C -0.889 173.855 174.900 -0.260 0.000 1.316 193 G CA -0.389 44.599 45.100 -0.186 0.000 0.944 193 G HN 0.451 nan 8.290 nan 0.000 0.489 194 I N 1.917 122.252 120.570 -0.391 0.000 2.354 194 I HA 0.498 4.668 4.170 0.000 0.000 0.292 194 I C 0.380 175.893 176.117 -1.007 0.000 0.989 194 I CA -0.210 60.727 61.300 -0.605 0.000 1.188 194 I CB 1.877 39.482 38.000 -0.659 0.000 1.342 194 I HN 0.467 nan 8.210 nan 0.000 0.457 195 S N 3.284 118.547 115.700 -0.728 0.000 2.806 195 S HA 0.971 5.441 4.470 0.000 0.000 0.306 195 S C -0.319 174.173 174.600 -0.181 0.000 1.167 195 S CA 0.167 57.978 58.200 -0.648 0.000 0.847 195 S CB 1.754 64.783 63.200 -0.284 0.000 1.216 195 S HN 1.118 nan 8.310 nan 0.000 0.532 196 G N 1.328 110.206 108.800 0.129 0.000 2.566 196 G HA2 -0.000 3.960 3.960 0.000 0.000 0.599 196 G HA3 -0.000 3.960 3.960 0.000 0.000 0.599 196 G C -3.418 171.688 174.900 0.343 0.000 1.292 196 G CA -0.633 44.579 45.100 0.188 0.000 0.922 196 G HN 0.674 nan 8.290 nan 0.000 0.514 197 P HA 0.363 nan 4.420 nan 0.000 0.277 197 P C 0.257 177.642 177.300 0.141 0.000 1.240 197 P CA -0.313 62.864 63.100 0.129 0.000 0.798 197 P CB 0.607 32.347 31.700 0.067 0.000 0.979 198 D N 1.197 121.617 120.400 0.033 0.000 2.158 198 D HA -0.182 4.458 4.640 0.000 0.000 0.197 198 D C 1.202 177.513 176.300 0.018 0.000 0.995 198 D CA 1.606 55.600 54.000 -0.010 0.000 0.846 198 D CB -0.539 40.204 40.800 -0.095 0.000 0.941 198 D HN 0.523 nan 8.370 nan 0.000 0.456 199 N N -0.622 118.086 118.700 0.012 0.000 2.383 199 N HA 0.094 4.834 4.740 0.000 0.000 0.192 199 N C 0.785 176.302 175.510 0.013 0.000 1.141 199 N CA 0.533 53.582 53.050 -0.001 0.000 0.851 199 N CB 0.425 38.907 38.487 -0.009 0.000 0.976 199 N HN 0.104 nan 8.380 nan 0.000 0.465 200 G N -1.271 107.555 108.800 0.043 0.000 5.648 200 G HA2 0.482 4.442 3.960 0.000 0.000 0.192 200 G HA3 0.482 4.442 3.960 0.000 0.000 0.192 200 G C -0.276 174.663 174.900 0.066 0.000 0.694 200 G CA -0.085 45.041 45.100 0.043 0.000 0.654 200 G HN 0.481 nan 8.290 nan 0.000 0.324 201 A N 0.027 122.913 122.820 0.109 0.000 2.507 201 A HA 0.599 4.919 4.320 0.000 0.000 0.235 201 A C 0.381 177.971 177.584 0.009 0.000 1.070 201 A CA 0.426 52.530 52.037 0.112 0.000 0.768 201 A CB 1.114 20.260 19.000 0.243 0.000 1.011 201 A HN 1.562 nan 8.150 nan 0.000 0.502 202 V N 1.164 121.044 119.914 -0.056 0.000 2.638 202 V HA 0.737 4.857 4.120 0.000 0.000 0.306 202 V C 0.116 176.128 176.094 -0.137 0.000 1.052 202 V CA -0.141 62.120 62.300 -0.065 0.000 0.885 202 V CB 1.460 33.263 31.823 -0.034 0.000 0.999 202 V HN 1.676 nan 8.190 nan 0.000 0.424 203 A N 6.092 128.837 122.820 -0.126 0.000 2.302 203 A HA 0.686 5.006 4.320 0.000 0.000 0.295 203 A C -0.277 177.229 177.584 -0.130 0.000 1.235 203 A CA -0.347 51.593 52.037 -0.162 0.000 0.876 203 A CB 0.583 19.480 19.000 -0.173 0.000 1.133 203 A HN 1.253 nan 8.150 nan 0.000 0.533 204 V N 5.008 124.846 119.914 -0.126 0.000 2.406 204 V HA 0.228 4.348 4.120 0.000 0.000 0.272 204 V C 0.082 176.129 176.094 -0.079 0.000 1.043 204 V CA -0.164 62.085 62.300 -0.086 0.000 0.915 204 V CB 0.777 32.558 31.823 -0.069 0.000 0.988 204 V HN 0.700 nan 8.190 nan 0.000 0.466 205 L N 5.831 127.017 121.223 -0.061 0.000 2.275 205 L HA 0.593 4.933 4.340 0.000 0.000 0.288 205 L C -0.017 176.856 176.870 0.005 0.000 1.046 205 L CA -0.521 54.296 54.840 -0.040 0.000 0.805 205 L CB 1.113 43.140 42.059 -0.053 0.000 1.193 205 L HN 0.563 nan 8.230 nan 0.000 0.426 206 K N 3.333 123.754 120.400 0.033 0.000 2.324 206 K HA 0.406 4.726 4.320 0.000 0.000 0.253 206 K C -1.516 175.177 176.600 0.155 0.000 0.932 206 K CA -0.689 55.644 56.287 0.076 0.000 0.799 206 K CB 2.701 35.231 32.500 0.049 0.000 1.154 206 K HN 0.381 nan 8.250 nan 0.000 0.425 207 Y N 2.971 123.281 120.300 0.017 0.000 2.334 207 Y HA 0.082 4.632 4.550 0.000 0.000 0.336 207 Y C 0.309 176.235 175.900 0.044 0.000 0.960 207 Y CA -0.240 57.873 58.100 0.022 0.000 1.164 207 Y CB 0.790 39.245 38.460 -0.009 0.000 1.155 207 Y HN 0.834 nan 8.280 nan 0.000 0.478 208 N N 4.101 122.696 118.700 -0.174 0.000 2.725 208 N HA -0.216 4.524 4.740 0.000 0.000 0.249 208 N C 0.676 176.201 175.510 0.026 0.000 1.103 208 N CA 1.697 54.694 53.050 -0.088 0.000 0.707 208 N CB -1.199 37.200 38.487 -0.147 0.000 1.043 208 N HN 1.312 nan 8.380 nan 0.000 0.553 209 G N -1.190 107.642 108.800 0.053 0.000 2.225 209 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 209 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 209 G C 0.292 175.232 174.900 0.068 0.000 0.988 209 G CA 0.445 45.582 45.100 0.061 0.000 0.625 209 G HN 1.147 nan 8.290 nan 0.000 0.527 210 I N -0.414 120.201 120.570 0.074 0.000 2.359 210 I HA 0.685 4.855 4.170 0.000 0.000 0.294 210 I C 0.667 176.827 176.117 0.071 0.000 0.987 210 I CA -1.406 59.935 61.300 0.069 0.000 1.225 210 I CB 1.130 39.169 38.000 0.066 0.000 1.366 210 I HN 0.027 nan 8.210 nan 0.000 0.466 211 I N 5.908 126.509 120.570 0.050 0.000 2.752 211 I HA -0.056 4.114 4.170 0.000 0.000 0.289 211 I C 1.305 177.442 176.117 0.032 0.000 1.197 211 I CA 0.548 61.869 61.300 0.035 0.000 1.432 211 I CB 0.936 38.949 38.000 0.021 0.000 1.359 211 I HN 0.841 nan 8.210 nan 0.000 0.571 212 T N -0.421 114.148 114.554 0.025 0.000 2.975 212 T HA 0.256 4.606 4.350 0.000 0.000 0.261 212 T C 0.106 174.793 174.700 -0.020 0.000 0.984 212 T CA -0.261 61.843 62.100 0.006 0.000 0.911 212 T CB 0.523 69.395 68.868 0.006 0.000 1.127 212 T HN 0.601 nan 8.240 nan 0.000 0.514 213 D N -0.790 119.595 120.400 -0.024 0.000 2.725 213 D HA 0.504 5.144 4.640 0.000 0.000 0.292 213 D C -1.737 174.537 176.300 -0.044 0.000 1.288 213 D CA -0.113 53.865 54.000 -0.037 0.000 0.784 213 D CB 1.821 42.590 40.800 -0.052 0.000 1.308 213 D HN -0.015 nan 8.370 nan 0.000 0.429 214 T N 0.616 115.142 114.554 -0.047 0.000 2.956 214 T HA 0.666 5.016 4.350 0.000 0.000 0.312 214 T C -0.990 173.678 174.700 -0.053 0.000 1.151 214 T CA -0.383 61.686 62.100 -0.051 0.000 1.024 214 T CB 0.902 69.752 68.868 -0.029 0.000 1.140 214 T HN 0.245 nan 8.240 nan 0.000 0.473 215 I N 3.516 124.046 120.570 -0.067 0.000 2.500 215 I HA 0.364 4.534 4.170 0.000 0.000 0.286 215 I C -0.245 175.888 176.117 0.027 0.000 1.063 215 I CA -1.022 60.256 61.300 -0.037 0.000 1.062 215 I CB 1.970 39.869 38.000 -0.169 0.000 1.223 215 I HN 0.485 nan 8.210 nan 0.000 0.435 216 K N 3.680 124.134 120.400 0.091 0.000 2.118 216 K HA 0.472 4.792 4.320 0.000 0.000 0.267 216 K C 0.156 176.877 176.600 0.202 0.000 0.991 216 K CA -0.609 55.741 56.287 0.105 0.000 0.916 216 K CB 1.646 34.198 32.500 0.086 0.000 1.041 216 K HN 0.415 nan 8.250 nan 0.000 0.455 217 S N 1.948 117.713 115.700 0.108 0.000 2.702 217 S HA -0.098 4.372 4.470 0.000 0.000 0.314 217 S C 0.172 174.830 174.600 0.097 0.000 1.244 217 S CA -0.227 57.980 58.200 0.013 0.000 1.058 217 S CB -0.118 63.054 63.200 -0.047 0.000 0.783 217 S HN 0.828 nan 8.310 nan 0.000 0.503 218 W N 5.511 126.830 121.300 0.032 0.000 3.220 218 W HA 0.508 5.168 4.660 0.000 0.000 0.328 218 W C 1.042 177.561 176.519 0.001 0.000 1.205 218 W CA -0.639 56.716 57.345 0.018 0.000 1.773 218 W CB 0.261 29.734 29.460 0.022 0.000 1.086 218 W HN 0.496 nan 8.180 nan 0.000 0.622 219 R N 1.026 121.301 120.500 -0.376 0.000 2.549 219 R HA 0.065 4.405 4.340 0.000 0.000 0.344 219 R C 0.073 176.266 176.300 -0.179 0.000 0.979 219 R CA -0.000 55.943 56.100 -0.261 0.000 1.140 219 R CB -0.679 29.389 30.300 -0.387 0.000 1.377 219 R HN 0.108 nan 8.270 nan 0.000 0.541 220 N N 1.647 120.258 118.700 -0.149 0.000 2.708 220 N HA -0.213 4.527 4.740 0.000 0.000 0.249 220 N C -0.485 174.969 175.510 -0.093 0.000 1.097 220 N CA 0.955 53.954 53.050 -0.087 0.000 0.710 220 N CB -1.311 37.148 38.487 -0.047 0.000 1.032 220 N HN 0.232 nan 8.380 nan 0.000 0.551 221 N N 0.707 119.325 118.700 -0.137 0.000 2.750 221 N HA 0.313 5.053 4.740 0.000 0.000 0.253 221 N C -0.267 175.189 175.510 -0.090 0.000 1.408 221 N CA -0.415 52.570 53.050 -0.109 0.000 0.780 221 N CB -0.199 38.217 38.487 -0.119 0.000 1.191 221 N HN 0.273 nan 8.380 nan 0.000 0.511 222 I N 0.558 121.109 120.570 -0.032 0.000 7.004 222 I HA -0.324 3.846 4.170 0.000 0.000 0.126 222 I C -0.114 176.063 176.117 0.100 0.000 1.826 222 I CA -0.053 61.278 61.300 0.052 0.000 2.066 222 I CB -0.894 37.091 38.000 -0.025 0.000 3.565 222 I HN 0.322 nan 8.210 nan 0.000 0.178 223 L N 5.688 126.951 121.223 0.067 0.000 2.615 223 L HA 0.161 4.501 4.340 0.000 0.000 0.284 223 L C 0.871 177.836 176.870 0.159 0.000 1.237 223 L CA 1.049 55.887 54.840 -0.004 0.000 0.905 223 L CB 0.135 42.170 42.059 -0.040 0.000 1.149 223 L HN 0.562 nan 8.230 nan 0.000 0.499 224 R N 2.428 123.004 120.500 0.127 0.000 2.734 224 R HA 0.732 5.072 4.340 0.000 0.000 0.271 224 R C -0.952 175.440 176.300 0.152 0.000 1.021 224 R CA -0.727 55.488 56.100 0.191 0.000 0.893 224 R CB 1.457 31.914 30.300 0.261 0.000 1.244 224 R HN 0.544 nan 8.270 nan 0.000 0.464 225 T N -1.339 113.299 114.554 0.140 0.000 2.565 225 T HA 0.174 4.524 4.350 0.000 0.000 0.266 225 T C 0.395 175.164 174.700 0.114 0.000 0.905 225 T CA -0.385 61.786 62.100 0.117 0.000 1.122 225 T CB 1.458 70.357 68.868 0.052 0.000 1.437 225 T HN 0.654 nan 8.240 nan 0.000 0.506 226 Q N 0.243 120.083 119.800 0.067 0.000 2.119 226 Q HA -0.026 4.314 4.340 0.000 0.000 0.201 226 Q C -0.118 175.921 176.000 0.065 0.000 0.972 226 Q CA 1.290 57.127 55.803 0.057 0.000 0.847 226 Q CB 0.008 28.748 28.738 0.003 0.000 0.903 226 Q HN 0.625 nan 8.270 nan 0.000 0.433 227 E N 0.095 120.304 120.200 0.015 0.000 2.586 227 E HA -0.188 4.162 4.350 0.000 0.000 0.259 227 E C -0.393 176.175 176.600 -0.053 0.000 1.107 227 E CA 1.201 57.651 56.400 0.084 0.000 0.754 227 E CB -2.227 27.689 29.700 0.360 0.000 1.335 227 E HN 0.449 nan 8.360 nan 0.000 0.411 228 S N -1.542 113.848 115.700 -0.518 0.000 2.636 228 S HA 0.412 4.882 4.470 0.000 0.000 0.268 228 S C -0.531 173.626 174.600 -0.738 0.000 1.159 228 S CA -0.581 57.275 58.200 -0.573 0.000 0.815 228 S CB 1.729 65.093 63.200 0.274 0.000 1.130 228 S HN 0.235 nan 8.310 nan 0.000 0.471 229 E N 0.482 120.557 120.200 -0.208 0.000 2.414 229 E HA 0.373 4.723 4.350 0.000 0.000 0.263 229 E C 0.725 177.379 176.600 0.090 0.000 1.000 229 E CA -0.689 55.740 56.400 0.048 0.000 0.914 229 E CB -0.180 29.747 29.700 0.379 0.000 0.948 229 E HN 0.822 nan 8.360 nan 0.000 0.444 230 c N 2.057 120.715 118.600 0.096 0.000 2.640 230 c HA 0.716 5.286 4.570 0.000 0.000 0.330 230 c C 0.622 174.845 174.090 0.223 0.000 1.416 230 c CA -0.414 56.010 56.329 0.159 0.000 2.396 230 c CB -0.256 42.339 42.510 0.142 0.000 2.330 230 c HN 0.844 nan 8.230 nan 0.000 0.704 231 A N -0.626 122.352 122.820 0.264 0.000 2.355 231 A HA 0.684 5.004 4.320 0.000 0.000 0.317 231 A C -0.705 177.078 177.584 0.333 0.000 1.094 231 A CA -0.333 51.869 52.037 0.274 0.000 0.764 231 A CB 0.612 19.740 19.000 0.214 0.000 1.230 231 A HN 1.056 nan 8.150 nan 0.000 0.448 232 c N 1.508 120.265 118.600 0.262 0.000 2.417 232 c HA 0.798 5.368 4.570 0.000 0.000 0.324 232 c C -0.244 173.984 174.090 0.230 0.000 1.240 232 c CA -0.424 56.049 56.329 0.240 0.000 1.632 232 c CB 0.933 43.532 42.510 0.150 0.000 2.241 232 c HN 0.662 nan 8.230 nan 0.000 0.499 233 V N 3.522 123.599 119.914 0.273 0.000 2.668 233 V HA 0.446 4.566 4.120 0.000 0.000 0.304 233 V C 0.120 176.318 176.094 0.173 0.000 1.071 233 V CA -0.454 61.972 62.300 0.209 0.000 0.894 233 V CB 1.694 33.645 31.823 0.214 0.000 1.008 233 V HN 0.955 nan 8.190 nan 0.000 0.425 234 N N 3.407 122.170 118.700 0.105 0.000 2.708 234 N HA -0.210 4.530 4.740 0.000 0.000 0.249 234 N C 1.026 176.571 175.510 0.059 0.000 1.097 234 N CA 2.030 55.125 53.050 0.075 0.000 0.710 234 N CB -0.969 37.566 38.487 0.080 0.000 1.032 234 N HN 1.974 nan 8.380 nan 0.000 0.551 235 G N -2.926 105.904 108.800 0.049 0.000 2.159 235 G HA2 -0.237 3.723 3.960 0.000 0.000 0.256 235 G HA3 -0.237 3.723 3.960 0.000 0.000 0.256 235 G C -0.076 174.810 174.900 -0.023 0.000 0.977 235 G CA 0.468 45.576 45.100 0.013 0.000 0.652 235 G HN 0.783 nan 8.290 nan 0.000 0.531 236 S N -0.855 114.840 115.700 -0.009 0.000 2.503 236 S HA 0.722 5.192 4.470 0.000 0.000 0.301 236 S C -0.018 174.427 174.600 -0.259 0.000 1.087 236 S CA -0.383 57.712 58.200 -0.175 0.000 1.042 236 S CB 2.362 65.454 63.200 -0.180 0.000 1.043 236 S HN 0.581 nan 8.310 nan 0.000 0.489 237 c N 2.509 120.840 118.600 -0.449 0.000 2.493 237 c HA 0.788 5.358 4.570 0.000 0.000 0.326 237 c C -0.943 172.843 174.090 -0.507 0.000 1.200 237 c CA -0.791 55.378 56.329 -0.267 0.000 1.739 237 c CB 0.057 42.537 42.510 -0.051 0.000 2.300 237 c HN 0.830 nan 8.230 nan 0.000 0.500 238 F N 0.764 120.814 119.950 0.166 0.000 2.556 238 F HA 0.697 5.224 4.527 0.000 0.000 0.314 238 F C 0.392 176.324 175.800 0.220 0.000 1.106 238 F CA -0.362 57.774 58.000 0.226 0.000 0.911 238 F CB 2.073 41.313 39.000 0.401 0.000 1.190 238 F HN 0.534 nan 8.300 nan 0.000 0.448 239 T N 1.261 116.039 114.554 0.373 0.000 2.812 239 T HA 0.816 5.166 4.350 0.000 0.000 0.294 239 T C -1.906 172.976 174.700 0.304 0.000 1.159 239 T CA -0.517 61.755 62.100 0.287 0.000 1.008 239 T CB 1.679 70.647 68.868 0.166 0.000 1.289 239 T HN 0.350 nan 8.240 nan 0.000 0.514 240 V N 2.784 122.852 119.914 0.255 0.000 2.656 240 V HA 0.657 4.777 4.120 0.000 0.000 0.307 240 V C -0.498 175.765 176.094 0.282 0.000 1.051 240 V CA -0.700 61.746 62.300 0.242 0.000 0.893 240 V CB 1.796 33.720 31.823 0.168 0.000 0.999 240 V HN 0.846 nan 8.190 nan 0.000 0.426 241 M N 2.460 122.297 119.600 0.396 0.000 2.591 241 M HA 0.610 5.090 4.480 0.000 0.000 0.306 241 M C -0.758 175.817 176.300 0.459 0.000 1.190 241 M CA -0.450 55.101 55.300 0.419 0.000 0.889 241 M CB 2.786 35.698 32.600 0.520 0.000 1.728 241 M HN 0.554 nan 8.290 nan 0.000 0.458 242 T N 0.450 115.189 114.554 0.309 0.000 2.876 242 T HA 0.513 4.863 4.350 0.000 0.000 0.289 242 T C -1.571 173.087 174.700 -0.069 0.000 1.014 242 T CA -0.543 61.687 62.100 0.216 0.000 0.986 242 T CB 1.775 70.787 68.868 0.240 0.000 1.021 242 T HN 0.545 nan 8.240 nan 0.000 0.458 243 D N 0.346 120.565 120.400 -0.302 0.000 2.936 243 D HA 0.646 5.286 4.640 0.000 0.000 0.238 243 D C -0.048 176.031 176.300 -0.370 0.000 1.248 243 D CA 0.382 54.066 54.000 -0.527 0.000 0.903 243 D CB 1.648 41.668 40.800 -1.300 0.000 1.544 243 D HN 0.957 nan 8.370 nan 0.000 0.543 244 G N 2.762 111.422 108.800 -0.233 0.000 2.334 244 G HA2 0.080 4.040 3.960 0.000 0.000 0.315 244 G HA3 0.080 4.040 3.960 0.000 0.000 0.315 244 G C -3.030 171.823 174.900 -0.078 0.000 1.284 244 G CA -0.972 44.028 45.100 -0.167 0.000 0.985 244 G HN 0.388 nan 8.290 nan 0.000 0.504 245 P HA 0.270 nan 4.420 nan 0.000 0.271 245 P C 0.961 178.298 177.300 0.063 0.000 1.216 245 P CA 0.448 63.518 63.100 -0.049 0.000 0.776 245 P CB 1.251 32.872 31.700 -0.132 0.000 0.881 246 S N 0.822 116.561 115.700 0.065 0.000 2.562 246 S HA -0.044 4.426 4.470 0.000 0.000 0.221 246 S C 1.267 175.805 174.600 -0.104 0.000 0.975 246 S CA 0.512 58.788 58.200 0.127 0.000 0.918 246 S CB -0.736 62.547 63.200 0.138 0.000 0.772 246 S HN 0.337 nan 8.310 nan 0.000 0.531 247 N N 1.367 119.976 118.700 -0.152 0.000 2.236 247 N HA 0.357 5.097 4.740 0.000 0.000 0.196 247 N C 0.426 175.625 175.510 -0.518 0.000 1.114 247 N CA 0.577 53.506 53.050 -0.203 0.000 0.859 247 N CB 0.869 39.279 38.487 -0.128 0.000 0.982 247 N HN 0.613 nan 8.380 nan 0.000 0.493 248 G N -1.199 107.071 108.800 -0.883 0.000 2.435 248 G HA2 0.082 4.042 3.960 0.000 0.000 0.296 248 G HA3 0.082 4.042 3.960 0.000 0.000 0.296 248 G C -1.638 172.461 174.900 -1.335 0.000 1.240 248 G CA -0.611 43.419 45.100 -1.783 0.000 0.872 248 G HN -0.065 nan 8.290 nan 0.000 0.480 249 Q N 0.541 119.639 119.800 -1.170 0.000 2.274 249 Q HA 0.520 4.860 4.340 0.000 0.000 0.280 249 Q C 0.307 176.190 176.000 -0.194 0.000 1.047 249 Q CA 0.682 56.235 55.803 -0.417 0.000 0.907 249 Q CB 1.075 29.704 28.738 -0.181 0.000 1.171 249 Q HN 0.921 nan 8.270 nan 0.000 0.381 250 A N 2.421 125.180 122.820 -0.103 0.000 2.475 250 A HA 0.681 5.001 4.320 0.000 0.000 0.281 250 A C -0.821 176.287 177.584 -0.793 0.000 1.263 250 A CA -0.498 51.347 52.037 -0.320 0.000 0.776 250 A CB 1.715 20.614 19.000 -0.167 0.000 1.347 250 A HN 0.551 nan 8.150 nan 0.000 0.443 251 S N -0.844 114.454 115.700 -0.671 0.000 2.454 251 S HA 0.712 5.182 4.470 0.000 0.000 0.306 251 S C -1.707 172.635 174.600 -0.430 0.000 1.100 251 S CA -0.321 57.568 58.200 -0.518 0.000 1.087 251 S CB 0.121 63.361 63.200 0.066 0.000 1.019 251 S HN 0.429 nan 8.310 nan 0.000 0.480 252 Y N 2.863 123.275 120.300 0.185 0.000 2.350 252 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 252 Y C 0.253 176.139 175.900 -0.024 0.000 0.961 252 Y CA -0.980 57.187 58.100 0.112 0.000 1.100 252 Y CB 1.501 39.965 38.460 0.007 0.000 1.179 252 Y HN 0.378 nan 8.280 nan 0.000 0.454 253 K N 3.995 124.466 120.400 0.118 0.000 2.371 253 K HA 0.613 4.933 4.320 0.000 0.000 0.251 253 K C -1.172 175.238 176.600 -0.316 0.000 0.934 253 K CA -0.781 55.334 56.287 -0.288 0.000 0.798 253 K CB 2.690 34.800 32.500 -0.651 0.000 1.204 253 K HN 0.625 nan 8.250 nan 0.000 0.427 254 I N 2.951 123.197 120.570 -0.540 0.000 2.353 254 I HA 0.324 4.494 4.170 0.000 0.000 0.293 254 I C -0.732 175.046 176.117 -0.565 0.000 0.992 254 I CA -0.602 60.415 61.300 -0.472 0.000 1.268 254 I CB 0.570 38.132 38.000 -0.731 0.000 1.387 254 I HN 0.337 nan 8.210 nan 0.000 0.478 255 F N 5.024 124.904 119.950 -0.116 0.000 2.495 255 F HA 0.460 4.987 4.527 0.000 0.000 0.327 255 F C 0.143 175.914 175.800 -0.049 0.000 1.103 255 F CA -0.766 57.181 58.000 -0.089 0.000 0.949 255 F CB 1.652 40.609 39.000 -0.071 0.000 1.142 255 F HN 0.292 nan 8.300 nan 0.000 0.457 256 K N 5.571 126.005 120.400 0.056 0.000 2.206 256 K HA 0.738 5.058 4.320 0.000 0.000 0.264 256 K C -1.141 175.350 176.600 -0.181 0.000 0.967 256 K CA -0.586 55.592 56.287 -0.182 0.000 0.844 256 K CB 1.005 33.466 32.500 -0.064 0.000 1.099 256 K HN 0.824 nan 8.250 nan 0.000 0.441 257 M N 1.612 121.031 119.600 -0.302 0.000 2.501 257 M HA 0.491 4.971 4.480 0.000 0.000 0.293 257 M C -1.467 174.694 176.300 -0.231 0.000 1.192 257 M CA -0.868 54.314 55.300 -0.196 0.000 0.886 257 M CB 2.339 34.864 32.600 -0.126 0.000 1.710 257 M HN 0.446 nan 8.290 nan 0.000 0.457 258 E N 0.991 121.070 120.200 -0.201 0.000 2.256 258 E HA 0.390 4.740 4.350 0.000 0.000 0.268 258 E C -1.229 175.172 176.600 -0.332 0.000 0.877 258 E CA -0.951 55.313 56.400 -0.226 0.000 0.757 258 E CB 2.259 31.855 29.700 -0.173 0.000 1.183 258 E HN 0.711 nan 8.360 nan 0.000 0.418 259 K N 1.348 121.412 120.400 -0.559 0.000 3.071 259 K HA -0.296 4.024 4.320 0.000 0.000 0.262 259 K C 0.667 176.788 176.600 -0.798 0.000 0.977 259 K CA 0.641 56.204 56.287 -1.206 0.000 0.721 259 K CB -1.569 30.447 32.500 -0.807 0.000 1.293 259 K HN 1.102 nan 8.250 nan 0.000 0.475 260 G N 0.248 108.811 108.800 -0.395 0.000 2.162 260 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 260 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 260 G C -0.058 174.775 174.900 -0.112 0.000 0.976 260 G CA 0.856 45.888 45.100 -0.113 0.000 0.655 260 G HN 0.431 nan 8.290 nan 0.000 0.533 261 K N 0.608 120.917 120.400 -0.152 0.000 2.206 261 K HA 0.588 4.908 4.320 0.000 0.000 0.264 261 K C 0.558 177.104 176.600 -0.091 0.000 0.967 261 K CA -0.828 55.396 56.287 -0.105 0.000 0.844 261 K CB 1.510 33.949 32.500 -0.103 0.000 1.099 261 K HN 0.017 nan 8.250 nan 0.000 0.441 262 V N 5.470 125.351 119.914 -0.056 0.000 2.493 262 V HA -0.052 4.068 4.120 0.000 0.000 0.292 262 V C 1.138 177.216 176.094 -0.026 0.000 1.016 262 V CA 0.155 62.447 62.300 -0.014 0.000 1.097 262 V CB 0.676 32.532 31.823 0.054 0.000 0.947 262 V HN 0.751 nan 8.190 nan 0.000 0.479 263 V N 1.636 121.526 119.914 -0.041 0.000 3.605 263 V HA 0.499 4.619 4.120 0.000 0.000 0.284 263 V C 0.328 176.402 176.094 -0.034 0.000 1.386 263 V CA 0.347 62.621 62.300 -0.043 0.000 1.053 263 V CB -0.256 31.531 31.823 -0.059 0.000 0.857 263 V HN 0.824 nan 8.190 nan 0.000 0.436 264 K N 0.561 120.943 120.400 -0.030 0.000 2.622 264 K HA 0.569 4.889 4.320 0.000 0.000 0.273 264 K C -1.266 175.275 176.600 -0.097 0.000 0.957 264 K CA 0.416 56.672 56.287 -0.052 0.000 0.861 264 K CB 2.105 34.585 32.500 -0.032 0.000 1.405 264 K HN 0.469 nan 8.250 nan 0.000 0.406 265 S N 0.607 116.191 115.700 -0.194 0.000 2.579 265 S HA 0.808 5.278 4.470 0.000 0.000 0.272 265 S C -1.481 172.883 174.600 -0.393 0.000 1.141 265 S CA -0.702 57.247 58.200 -0.419 0.000 0.843 265 S CB 2.102 64.901 63.200 -0.668 0.000 1.122 265 S HN 0.276 nan 8.310 nan 0.000 0.468 266 V N 1.201 120.817 119.914 -0.497 0.000 2.777 266 V HA 0.495 4.615 4.120 0.000 0.000 0.306 266 V C -0.722 175.103 176.094 -0.448 0.000 1.112 266 V CA -0.591 61.486 62.300 -0.372 0.000 0.917 266 V CB 1.777 33.447 31.823 -0.255 0.000 1.018 266 V HN 1.040 nan 8.190 nan 0.000 0.426 267 E N 4.241 124.234 120.200 -0.345 0.000 2.229 267 E HA 0.464 4.814 4.350 0.000 0.000 0.283 267 E C -0.783 175.670 176.600 -0.246 0.000 1.030 267 E CA -0.562 55.659 56.400 -0.298 0.000 0.836 267 E CB 0.990 30.553 29.700 -0.228 0.000 1.068 267 E HN 0.592 nan 8.360 nan 0.000 0.401 268 L N 4.003 125.056 121.223 -0.284 0.000 2.455 268 L HA 0.046 4.386 4.340 0.000 0.000 0.272 268 L C 0.367 177.228 176.870 -0.015 0.000 1.174 268 L CA -0.006 54.632 54.840 -0.336 0.000 0.869 268 L CB 0.303 42.160 42.059 -0.336 0.000 1.130 268 L HN 0.621 nan 8.230 nan 0.000 0.474 269 D N 3.819 124.287 120.400 0.113 0.000 2.517 269 D HA 0.324 4.964 4.640 0.000 0.000 0.220 269 D C -0.087 176.266 176.300 0.088 0.000 1.158 269 D CA -0.029 54.041 54.000 0.117 0.000 0.992 269 D CB 0.588 41.462 40.800 0.123 0.000 1.058 269 D HN 0.536 nan 8.370 nan 0.000 0.516 270 A N 4.506 127.395 122.820 0.116 0.000 3.297 270 A HA 0.363 4.683 4.320 0.000 0.000 0.304 270 A C -2.500 175.176 177.584 0.153 0.000 0.963 270 A CA -1.111 50.937 52.037 0.019 0.000 0.935 270 A CB 0.454 19.553 19.000 0.167 0.000 1.093 270 A HN 0.300 nan 8.150 nan 0.000 0.480 271 P HA 0.041 nan 4.420 nan 0.000 0.265 271 P C 0.361 177.833 177.300 0.287 0.000 1.193 271 P CA 0.738 63.964 63.100 0.211 0.000 0.765 271 P CB 0.872 32.649 31.700 0.127 0.000 0.823 272 N N 0.221 119.214 118.700 0.487 0.000 2.967 272 N HA -0.193 4.548 4.740 0.000 0.000 0.218 272 N C -0.630 175.280 175.510 0.667 0.000 0.870 272 N CA 1.309 54.667 53.050 0.514 0.000 1.030 272 N CB -1.706 36.950 38.487 0.280 0.000 1.027 272 N HN 0.322 nan 8.380 nan 0.000 0.603 273 Y N 0.255 120.790 120.300 0.393 0.000 2.334 273 Y HA 0.576 5.126 4.550 0.000 0.000 0.325 273 Y C 0.675 176.791 175.900 0.360 0.000 1.308 273 Y CA -0.348 57.947 58.100 0.324 0.000 1.389 273 Y CB 0.792 39.352 38.460 0.168 0.000 1.328 273 Y HN 0.200 nan 8.280 nan 0.000 0.532 274 H N 0.223 119.315 119.070 0.036 0.000 3.083 274 H HA 0.407 4.963 4.556 0.000 0.000 0.339 274 H C -2.127 172.888 175.328 -0.522 0.000 1.020 274 H CA -0.540 55.463 56.048 -0.075 0.000 1.360 274 H CB 0.531 30.480 29.762 0.311 0.000 1.811 274 H HN 0.512 nan 8.280 nan 0.000 0.493 275 Y N 2.971 122.774 120.300 -0.828 0.000 2.341 275 Y HA 0.431 4.981 4.550 0.000 0.000 0.338 275 Y C -0.015 175.779 175.900 -0.177 0.000 0.965 275 Y CA -0.564 57.270 58.100 -0.443 0.000 1.108 275 Y CB 1.969 40.117 38.460 -0.520 0.000 1.180 275 Y HN 0.615 nan 8.280 nan 0.000 0.458 276 E N 1.050 121.328 120.200 0.129 0.000 2.356 276 E HA 0.341 4.691 4.350 0.000 0.000 0.275 276 E C -1.189 175.487 176.600 0.127 0.000 0.904 276 E CA -0.820 55.679 56.400 0.166 0.000 0.757 276 E CB 1.326 31.156 29.700 0.216 0.000 1.232 276 E HN 0.622 nan 8.360 nan 0.000 0.442 277 E N 0.524 120.804 120.200 0.134 0.000 2.210 277 E HA -0.252 4.098 4.350 0.000 0.000 0.201 277 E C -0.895 175.761 176.600 0.092 0.000 1.339 277 E CA 0.097 56.558 56.400 0.102 0.000 0.699 277 E CB -1.566 28.152 29.700 0.031 0.000 1.126 277 E HN 0.349 nan 8.360 nan 0.000 0.355 278 c N 1.307 119.983 118.600 0.127 0.000 2.642 278 c HA 0.127 4.697 4.570 0.000 0.000 0.420 278 c C 1.174 175.342 174.090 0.131 0.000 1.349 278 c CA -0.168 56.245 56.329 0.139 0.000 1.821 278 c CB 0.355 42.965 42.510 0.165 0.000 2.637 278 c HN 0.384 nan 8.230 nan 0.000 0.605 279 S N 2.460 118.242 115.700 0.138 0.000 2.420 279 S HA 0.371 4.841 4.470 0.000 0.000 0.313 279 S C -0.274 174.429 174.600 0.173 0.000 1.079 279 S CA -0.457 57.835 58.200 0.154 0.000 1.104 279 S CB 0.220 63.507 63.200 0.146 0.000 0.969 279 S HN 0.828 nan 8.310 nan 0.000 0.471 280 c N 3.807 122.512 118.600 0.175 0.000 2.435 280 c HA 0.850 5.420 4.570 0.000 0.000 0.333 280 c C -0.492 173.721 174.090 0.204 0.000 1.202 280 c CA -1.024 55.373 56.329 0.113 0.000 1.830 280 c CB -0.223 42.354 42.510 0.111 0.000 2.326 280 c HN 0.933 nan 8.230 nan 0.000 0.507 281 Y N 0.480 120.823 120.300 0.072 0.000 2.544 281 Y HA 0.736 5.286 4.550 0.000 0.000 0.342 281 Y C -3.228 172.689 175.900 0.028 0.000 1.062 281 Y CA -2.968 55.198 58.100 0.110 0.000 1.023 281 Y CB 0.658 39.245 38.460 0.211 0.000 1.308 281 Y HN 0.423 nan 8.280 nan 0.000 0.457 282 P HA 0.285 nan 4.420 nan 0.000 0.284 282 P C -1.187 176.196 177.300 0.139 0.000 1.253 282 P CA -0.242 62.896 63.100 0.063 0.000 0.800 282 P CB 1.125 32.889 31.700 0.106 0.000 0.961 283 N N 1.765 120.470 118.700 0.009 0.000 2.655 283 N HA 0.362 5.102 4.740 0.000 0.000 0.277 283 N C -0.623 174.862 175.510 -0.042 0.000 1.177 283 N CA 0.045 53.111 53.050 0.027 0.000 0.882 283 N CB 0.451 38.989 38.487 0.084 0.000 1.481 283 N HN 0.505 nan 8.380 nan 0.000 0.547 284 A N 2.308 125.113 122.820 -0.024 0.000 2.846 284 A HA 0.092 4.412 4.320 0.000 0.000 0.287 284 A C 1.357 178.918 177.584 -0.039 0.000 1.469 284 A CA 1.831 53.849 52.037 -0.031 0.000 0.757 284 A CB -2.080 16.895 19.000 -0.042 0.000 1.033 284 A HN 2.116 nan 8.150 nan 0.000 0.516 285 G N -2.235 106.546 108.800 -0.032 0.000 2.143 285 G HA2 -0.152 3.808 3.960 0.000 0.000 0.249 285 G HA3 -0.152 3.808 3.960 0.000 0.000 0.249 285 G C -0.226 174.622 174.900 -0.086 0.000 0.981 285 G CA 1.017 46.098 45.100 -0.031 0.000 0.665 285 G HN 1.446 nan 8.290 nan 0.000 0.528 286 E N -1.201 118.912 120.200 -0.146 0.000 2.393 286 E HA 0.663 5.013 4.350 0.000 0.000 0.273 286 E C -1.040 175.326 176.600 -0.391 0.000 0.918 286 E CA -1.138 55.106 56.400 -0.261 0.000 0.773 286 E CB 1.729 31.306 29.700 -0.205 0.000 1.275 286 E HN 0.068 nan 8.360 nan 0.000 0.451 287 I N 1.029 121.194 120.570 -0.675 0.000 2.392 287 I HA 0.268 4.438 4.170 0.000 0.000 0.295 287 I C -0.191 175.419 176.117 -0.845 0.000 0.985 287 I CA -0.072 60.729 61.300 -0.831 0.000 1.221 287 I CB 1.908 39.183 38.000 -1.207 0.000 1.366 287 I HN 0.336 nan 8.210 nan 0.000 0.467 288 T N 4.623 118.708 114.554 -0.781 0.000 2.841 288 T HA 0.473 4.823 4.350 0.000 0.000 0.285 288 T C -1.014 173.415 174.700 -0.452 0.000 0.991 288 T CA -0.362 61.360 62.100 -0.631 0.000 0.966 288 T CB 0.760 69.149 68.868 -0.798 0.000 0.962 288 T HN 0.511 nan 8.240 nan 0.000 0.438 289 c N 3.348 121.902 118.600 -0.077 0.000 2.408 289 c HA 0.766 5.336 4.570 0.000 0.000 0.321 289 c C 0.094 174.332 174.090 0.247 0.000 1.245 289 c CA -0.840 55.543 56.329 0.089 0.000 1.523 289 c CB 0.659 43.261 42.510 0.154 0.000 2.178 289 c HN 0.690 nan 8.230 nan 0.000 0.488 290 V N 2.631 122.681 119.914 0.228 0.000 2.459 290 V HA 0.636 4.756 4.120 0.000 0.000 0.295 290 V C 0.100 176.282 176.094 0.147 0.000 1.029 290 V CA -0.129 62.310 62.300 0.231 0.000 0.874 290 V CB 1.196 33.148 31.823 0.215 0.000 0.985 290 V HN 1.147 nan 8.190 nan 0.000 0.438 291 c N 3.248 121.906 118.600 0.096 0.000 3.277 291 c HA 0.724 5.294 4.570 0.000 0.000 0.367 291 c C -0.036 174.040 174.090 -0.023 0.000 1.949 291 c CA -1.027 55.342 56.329 0.067 0.000 1.428 291 c CB 1.958 44.571 42.510 0.170 0.000 2.409 291 c HN 0.914 nan 8.230 nan 0.000 0.460 292 R N 1.246 121.738 120.500 -0.014 0.000 2.393 292 R HA 0.367 4.707 4.340 0.000 0.000 0.315 292 R C -1.652 174.663 176.300 0.026 0.000 0.952 292 R CA -0.041 56.045 56.100 -0.024 0.000 0.842 292 R CB 0.883 31.162 30.300 -0.036 0.000 1.163 292 R HN 0.820 nan 8.270 nan 0.000 0.450 293 D N 3.107 123.515 120.400 0.013 0.000 2.411 293 D HA 0.035 4.675 4.640 0.000 0.000 0.225 293 D C 0.236 176.578 176.300 0.071 0.000 1.156 293 D CA -0.066 53.995 54.000 0.101 0.000 0.874 293 D CB 1.262 42.145 40.800 0.137 0.000 1.034 293 D HN 0.622 nan 8.370 nan 0.000 0.502 294 S N 2.692 118.429 115.700 0.062 0.000 2.597 294 S HA 0.052 4.522 4.470 0.000 0.000 0.224 294 S C 1.097 175.682 174.600 -0.026 0.000 0.955 294 S CA -0.740 57.474 58.200 0.023 0.000 0.933 294 S CB -0.046 63.201 63.200 0.078 0.000 0.788 294 S HN 0.584 nan 8.310 nan 0.000 0.488 295 W N 3.381 124.449 121.300 -0.387 0.000 3.008 295 W HA 0.284 4.944 4.660 0.000 0.000 0.273 295 W C 0.353 176.751 176.519 -0.202 0.000 1.012 295 W CA 1.290 58.379 57.345 -0.426 0.000 1.885 295 W CB -0.171 28.856 29.460 -0.722 0.000 1.150 295 W HN 0.548 nan 8.180 nan 0.000 0.564 296 H N -1.027 117.901 119.070 -0.236 0.000 3.083 296 H HA 0.585 5.141 4.556 0.000 0.000 0.217 296 H C -0.537 174.593 175.328 -0.330 0.000 1.397 296 H CA -1.098 54.713 56.048 -0.395 0.000 1.248 296 H CB -0.094 29.226 29.762 -0.738 0.000 2.199 296 H HN 0.119 nan 8.280 nan 0.000 0.521 297 G N -0.456 108.343 108.800 -0.001 0.000 2.744 297 G HA2 0.396 4.356 3.960 0.000 0.000 0.286 297 G HA3 0.396 4.356 3.960 0.000 0.000 0.286 297 G C -0.059 174.806 174.900 -0.058 0.000 1.497 297 G CA -0.543 44.534 45.100 -0.038 0.000 1.070 297 G HN 0.210 nan 8.290 nan 0.000 0.539 298 S N 0.961 116.569 115.700 -0.154 0.000 2.486 298 S HA 0.038 4.508 4.470 0.000 0.000 0.220 298 S C 1.290 175.844 174.600 -0.077 0.000 1.011 298 S CA -0.028 58.061 58.200 -0.186 0.000 0.921 298 S CB -0.055 62.881 63.200 -0.440 0.000 0.785 298 S HN 0.830 nan 8.310 nan 0.000 0.517 299 N N 1.276 119.970 118.700 -0.011 0.000 2.485 299 N HA 0.253 4.993 4.740 0.000 0.000 0.280 299 N C -0.693 174.884 175.510 0.111 0.000 1.205 299 N CA -0.579 52.536 53.050 0.109 0.000 0.959 299 N CB 0.590 39.175 38.487 0.164 0.000 1.206 299 N HN -0.020 nan 8.380 nan 0.000 0.545 300 R N -0.033 120.489 120.500 0.038 0.000 2.368 300 R HA 0.436 4.776 4.340 0.000 0.000 0.302 300 R C -2.166 173.950 176.300 -0.308 0.000 1.002 300 R CA -1.546 54.504 56.100 -0.084 0.000 0.929 300 R CB 1.466 31.723 30.300 -0.072 0.000 1.073 300 R HN 0.545 nan 8.270 nan 0.000 0.464 301 P HA 0.151 nan 4.420 nan 0.000 0.277 301 P C -0.852 176.229 177.300 -0.366 0.000 1.240 301 P CA -0.237 62.077 63.100 -1.310 0.000 0.798 301 P CB 0.808 31.500 31.700 -1.680 0.000 0.979 302 W N 0.679 121.847 121.300 -0.220 0.000 3.031 302 W HA 0.622 5.282 4.660 0.000 0.000 0.337 302 W C -2.314 174.396 176.519 0.318 0.000 1.187 302 W CA -1.285 56.138 57.345 0.130 0.000 1.166 302 W CB 0.969 30.494 29.460 0.109 0.000 1.437 302 W HN 0.000 nan 8.180 nan 0.000 0.551 303 V N 2.152 122.435 119.914 0.615 0.000 2.623 303 V HA 0.469 4.589 4.120 0.000 0.000 0.304 303 V C -0.117 176.278 176.094 0.502 0.000 1.054 303 V CA -0.761 61.817 62.300 0.464 0.000 0.882 303 V CB 1.087 32.985 31.823 0.125 0.000 1.002 303 V HN 0.638 nan 8.190 nan 0.000 0.424 304 S N 3.650 119.680 115.700 0.549 0.000 2.568 304 S HA 1.002 5.472 4.470 0.000 0.000 0.302 304 S C -0.883 173.855 174.600 0.229 0.000 1.082 304 S CA -0.695 57.593 58.200 0.147 0.000 1.009 304 S CB 2.244 65.500 63.200 0.094 0.000 1.069 304 S HN 1.143 nan 8.310 nan 0.000 0.500 305 F N -1.068 118.889 119.950 0.012 0.000 2.693 305 F HA 0.675 5.202 4.527 0.000 0.000 0.309 305 F C -0.648 175.082 175.800 -0.116 0.000 1.129 305 F CA -1.217 56.780 58.000 -0.005 0.000 0.948 305 F CB 0.410 39.420 39.000 0.017 0.000 1.315 305 F HN 0.589 nan 8.300 nan 0.000 0.447 309 N N 0.690 119.476 118.700 0.143 0.000 2.270 309 N HA 0.104 4.844 4.740 0.000 0.000 0.198 309 N C -0.016 175.554 175.510 0.100 0.000 1.117 309 N CA 0.384 53.503 53.050 0.115 0.000 0.845 309 N CB 0.566 39.096 38.487 0.070 0.000 0.980 309 N HN 0.123 nan 8.380 nan 0.000 0.486 310 L N 0.258 121.555 121.223 0.123 0.000 4.496 310 L HA -0.248 4.092 4.340 0.000 0.000 0.419 310 L C -0.418 176.523 176.870 0.118 0.000 1.139 310 L CA 0.727 55.585 54.840 0.030 0.000 0.975 310 L CB -2.125 39.898 42.059 -0.059 0.000 2.099 310 L HN 0.209 nan 8.230 nan 0.000 0.818 311 E N -0.039 120.241 120.200 0.134 0.000 2.257 311 E HA 0.428 4.778 4.350 0.000 0.000 0.278 311 E C -0.095 176.619 176.600 0.191 0.000 1.049 311 E CA -0.083 56.379 56.400 0.102 0.000 0.876 311 E CB 0.491 30.213 29.700 0.037 0.000 1.035 311 E HN 0.393 nan 8.360 nan 0.000 0.419 312 Y N 0.234 120.580 120.300 0.076 0.000 2.633 312 Y HA 0.600 5.150 4.550 0.000 0.000 0.339 312 Y C -0.501 175.478 175.900 0.132 0.000 1.045 312 Y CA -1.248 56.938 58.100 0.145 0.000 1.098 312 Y CB 1.288 39.807 38.460 0.098 0.000 1.296 312 Y HN 0.289 nan 8.280 nan 0.000 0.494 313 Q N 2.125 122.144 119.800 0.365 0.000 2.423 313 Q HA 0.721 5.061 4.340 0.000 0.000 0.278 313 Q C -1.224 174.952 176.000 0.293 0.000 1.097 313 Q CA -1.143 54.832 55.803 0.287 0.000 0.809 313 Q CB 3.539 32.507 28.738 0.383 0.000 1.391 313 Q HN 0.822 nan 8.270 nan 0.000 0.428 314 I N -2.795 117.765 120.570 -0.016 0.000 3.074 314 I HA 1.016 5.186 4.170 0.000 0.000 0.310 314 I C -0.298 175.334 176.117 -0.809 0.000 1.153 314 I CA -0.861 60.242 61.300 -0.328 0.000 0.993 314 I CB 2.483 40.576 38.000 0.154 0.000 1.237 314 I HN 0.690 nan 8.210 nan 0.000 0.443 315 G N 1.242 109.343 108.800 -1.165 0.000 2.320 315 G HA2 0.459 4.419 3.960 0.000 0.000 0.296 315 G HA3 0.459 4.419 3.960 0.000 0.000 0.296 315 G C -2.481 171.789 174.900 -1.050 0.000 1.306 315 G CA -0.624 43.929 45.100 -0.912 0.000 0.836 315 G HN 0.609 nan 8.290 nan 0.000 0.517 316 Y N -0.813 119.132 120.300 -0.592 0.000 2.621 316 Y HA 0.684 5.234 4.550 0.000 0.000 0.334 316 Y C 0.855 176.667 175.900 -0.147 0.000 1.074 316 Y CA -0.891 56.980 58.100 -0.381 0.000 1.149 316 Y CB 1.728 39.955 38.460 -0.388 0.000 1.302 316 Y HN 0.431 nan 8.280 nan 0.000 0.501 317 I N 1.537 122.084 120.570 -0.038 0.000 2.471 317 I HA -0.033 4.137 4.170 0.000 0.000 0.286 317 I C 0.298 176.349 176.117 -0.111 0.000 1.079 317 I CA 0.071 61.220 61.300 -0.252 0.000 1.398 317 I CB 0.695 38.552 38.000 -0.239 0.000 1.403 317 I HN 0.786 nan 8.210 nan 0.000 0.530 318 c N 3.289 121.807 118.600 -0.136 0.000 2.464 318 c HA -0.056 4.514 4.570 0.000 0.000 0.278 318 c C 1.781 175.829 174.090 -0.069 0.000 1.375 318 c CA 0.063 56.354 56.329 -0.064 0.000 1.761 318 c CB -0.721 41.763 42.510 -0.043 0.000 1.944 318 c HN 0.860 nan 8.230 nan 0.000 0.509 319 S N 0.907 116.547 115.700 -0.100 0.000 2.558 319 S HA 0.219 4.689 4.470 0.000 0.000 0.291 319 S C 1.308 175.749 174.600 -0.266 0.000 1.306 319 S CA 0.511 58.620 58.200 -0.152 0.000 1.056 319 S CB 0.727 63.836 63.200 -0.152 0.000 0.836 319 S HN 0.604 nan 8.310 nan 0.000 0.504 320 G N 3.089 111.677 108.800 -0.353 0.000 2.848 320 G HA2 0.093 4.053 3.960 0.000 0.000 0.208 320 G HA3 0.093 4.053 3.960 0.000 0.000 0.208 320 G C 0.209 174.559 174.900 -0.916 0.000 1.152 320 G CA -0.015 44.661 45.100 -0.707 0.000 0.789 320 G HN 0.673 nan 8.290 nan 0.000 0.531 321 V N 2.518 122.126 119.914 -0.510 0.000 2.287 321 V HA 0.235 4.355 4.120 0.000 0.000 0.246 321 V C -0.157 175.727 176.094 -0.351 0.000 1.165 321 V CA -0.750 61.313 62.300 -0.394 0.000 1.088 321 V CB -0.974 30.692 31.823 -0.262 0.000 1.242 321 V HN 0.194 nan 8.190 nan 0.000 0.497 322 F N 2.206 122.098 119.950 -0.098 0.000 2.538 322 F HA 0.306 4.833 4.527 0.000 0.000 0.371 322 F C 1.645 177.367 175.800 -0.130 0.000 1.087 322 F CA 0.263 58.202 58.000 -0.101 0.000 1.250 322 F CB 0.808 39.759 39.000 -0.082 0.000 1.110 322 F HN 0.482 nan 8.300 nan 0.000 0.570 323 G N 1.221 110.053 108.800 0.053 0.000 2.683 323 G HA2 -0.073 3.887 3.960 0.000 0.000 0.213 323 G HA3 -0.073 3.887 3.960 0.000 0.000 0.213 323 G C 0.190 175.045 174.900 -0.076 0.000 1.142 323 G CA 0.063 45.121 45.100 -0.071 0.000 0.793 323 G HN 0.514 nan 8.290 nan 0.000 0.534 324 D N -0.154 120.231 120.400 -0.025 0.000 2.466 324 D HA 0.275 4.915 4.640 0.000 0.000 0.262 324 D C -0.716 175.568 176.300 -0.028 0.000 1.177 324 D CA -0.624 53.352 54.000 -0.039 0.000 1.035 324 D CB 0.964 41.742 40.800 -0.037 0.000 1.105 324 D HN 0.037 nan 8.370 nan 0.000 0.551 325 N N 0.488 119.174 118.700 -0.024 0.000 2.478 325 N HA 0.280 5.020 4.740 0.000 0.000 0.291 325 N C -2.989 172.524 175.510 0.004 0.000 1.090 325 N CA -1.245 51.807 53.050 0.004 0.000 0.911 325 N CB 2.211 40.719 38.487 0.035 0.000 1.546 325 N HN 0.022 nan 8.380 nan 0.000 0.500 326 P HA 0.343 nan 4.420 nan 0.000 0.275 326 P C -0.851 176.443 177.300 -0.010 0.000 1.270 326 P CA -0.010 63.111 63.100 0.035 0.000 0.791 326 P CB 0.625 32.358 31.700 0.056 0.000 1.089 327 R N -2.527 117.960 120.500 -0.023 0.000 2.741 327 R HA 0.588 4.928 4.340 0.000 0.000 0.276 327 R C -3.228 173.028 176.300 -0.073 0.000 1.028 327 R CA -1.897 54.153 56.100 -0.083 0.000 0.865 327 R CB 0.036 30.322 30.300 -0.024 0.000 1.268 327 R HN 0.097 nan 8.270 nan 0.000 0.475 328 P HA 0.200 nan 4.420 nan 0.000 0.278 328 P C -0.911 176.463 177.300 0.124 0.000 1.266 328 P CA -0.668 62.396 63.100 -0.060 0.000 0.807 328 P CB 0.425 32.020 31.700 -0.175 0.000 1.094 329 N N 0.637 119.409 118.700 0.119 0.000 2.416 329 N HA 0.018 4.758 4.740 0.000 0.000 0.246 329 N C -0.154 175.496 175.510 0.233 0.000 1.260 329 N CA 0.354 53.488 53.050 0.140 0.000 0.897 329 N CB -0.431 38.104 38.487 0.080 0.000 1.110 329 N HN 0.366 nan 8.380 nan 0.000 0.439 330 D N -0.180 120.292 120.400 0.120 0.000 2.478 330 D HA 0.350 4.990 4.640 0.000 0.000 0.234 330 D C 0.987 177.275 176.300 -0.021 0.000 1.154 330 D CA 0.746 54.721 54.000 -0.041 0.000 0.874 330 D CB 0.577 41.327 40.800 -0.083 0.000 1.198 330 D HN 0.607 nan 8.370 nan 0.000 0.455 331 G N 0.147 108.851 108.800 -0.160 0.000 2.512 331 G HA2 0.236 4.196 3.960 0.000 0.000 0.186 331 G HA3 0.236 4.196 3.960 0.000 0.000 0.186 331 G C -1.090 173.746 174.900 -0.105 0.000 1.189 331 G CA -0.611 44.463 45.100 -0.044 0.000 0.994 331 G HN 0.363 nan 8.290 nan 0.000 0.506 332 T N 1.188 115.746 114.554 0.006 0.000 2.761 332 T HA 0.550 4.900 4.350 0.000 0.000 0.296 332 T C 0.805 175.556 174.700 0.085 0.000 0.934 332 T CA 0.553 62.650 62.100 -0.004 0.000 1.091 332 T CB 0.955 69.825 68.868 0.004 0.000 0.896 332 T HN 0.912 nan 8.240 nan 0.000 0.515 340 P HA 0.239 nan 4.420 nan 0.000 0.258 340 P C 0.041 176.940 177.300 -0.668 0.000 1.187 340 P CA -0.073 62.322 63.100 -1.174 0.000 0.767 340 P CB 0.798 31.891 31.700 -1.011 0.000 0.770 341 V N 4.671 124.296 119.914 -0.481 0.000 2.356 341 V HA 0.070 4.190 4.120 0.000 0.000 0.258 341 V C 1.120 176.993 176.094 -0.368 0.000 1.065 341 V CA 0.005 62.078 62.300 -0.378 0.000 0.935 341 V CB -0.124 31.482 31.823 -0.362 0.000 1.061 341 V HN 0.634 nan 8.190 nan 0.000 0.484 345 G N 0.008 108.754 108.800 -0.090 0.000 4.511 345 G HA2 0.292 4.252 3.960 0.000 0.000 0.220 345 G HA3 0.292 4.252 3.960 0.000 0.000 0.220 345 G C 1.053 175.954 174.900 0.002 0.000 0.733 345 G CA 0.499 45.555 45.100 -0.072 0.000 0.897 345 G HN 0.907 nan 8.290 nan 0.000 0.691 346 A N 0.184 123.027 122.820 0.037 0.000 1.883 346 A HA 0.099 4.419 4.320 0.000 0.000 0.217 346 A C 1.977 179.663 177.584 0.170 0.000 1.186 346 A CA 2.386 54.481 52.037 0.096 0.000 0.624 346 A CB -0.432 18.622 19.000 0.091 0.000 0.822 346 A HN 0.880 nan 8.150 nan 0.000 0.444 347 Y N -0.852 119.459 120.300 0.017 0.000 2.382 347 Y HA 0.388 4.938 4.550 0.000 0.000 0.292 347 Y C 1.270 177.198 175.900 0.046 0.000 1.151 347 Y CA 1.041 59.160 58.100 0.032 0.000 1.198 347 Y CB -0.392 38.090 38.460 0.036 0.000 1.195 347 Y HN 0.797 nan 8.280 nan 0.000 0.530 348 G N 0.590 109.292 108.800 -0.163 0.000 2.760 348 G HA2 0.052 4.012 3.960 0.000 0.000 0.246 348 G HA3 0.052 4.012 3.960 0.000 0.000 0.246 348 G C -1.505 173.198 174.900 -0.328 0.000 1.359 348 G CA -0.396 44.584 45.100 -0.199 0.000 0.861 348 G HN 1.038 nan 8.290 nan 0.000 0.541 349 V N -0.229 119.571 119.914 -0.190 0.000 3.023 349 V HA 0.647 4.767 4.120 0.000 0.000 0.294 349 V C 0.195 176.148 176.094 -0.236 0.000 1.324 349 V CA -0.096 62.108 62.300 -0.159 0.000 0.979 349 V CB 1.835 33.655 31.823 -0.005 0.000 1.093 349 V HN 1.312 nan 8.190 nan 0.000 0.434 350 K N 3.136 123.191 120.400 -0.575 0.000 2.448 350 K HA 0.554 4.874 4.320 0.000 0.000 0.278 350 K C 0.072 176.558 176.600 -0.190 0.000 1.009 350 K CA 0.996 56.980 56.287 -0.506 0.000 0.995 350 K CB 0.704 32.652 32.500 -0.920 0.000 0.917 350 K HN 1.049 nan 8.250 nan 0.000 0.481 351 G N 2.423 111.174 108.800 -0.081 0.000 2.749 351 G HA2 0.654 4.614 3.960 0.000 0.000 0.300 351 G HA3 0.654 4.614 3.960 0.000 0.000 0.300 351 G C -1.621 173.319 174.900 0.066 0.000 1.352 351 G CA -0.899 44.203 45.100 0.003 0.000 0.789 351 G HN 0.633 nan 8.290 nan 0.000 0.509 352 F N -1.871 118.000 119.950 -0.133 0.000 2.685 352 F HA 0.908 5.435 4.527 0.000 0.000 0.315 352 F C -0.552 175.150 175.800 -0.164 0.000 1.126 352 F CA -1.398 56.498 58.000 -0.174 0.000 0.950 352 F CB 1.737 40.563 39.000 -0.289 0.000 1.360 352 F HN 0.601 nan 8.300 nan 0.000 0.469 353 S N 0.117 115.711 115.700 -0.176 0.000 2.552 353 S HA 0.663 5.133 4.470 0.000 0.000 0.272 353 S C -1.944 172.643 174.600 -0.021 0.000 1.150 353 S CA -0.694 57.417 58.200 -0.147 0.000 0.849 353 S CB 1.394 64.617 63.200 0.038 0.000 1.113 353 S HN 0.572 nan 8.310 nan 0.000 0.458 354 F N 2.018 122.211 119.950 0.406 0.000 2.482 354 F HA 0.535 5.062 4.527 0.000 0.000 0.331 354 F C 0.201 176.192 175.800 0.318 0.000 1.115 354 F CA -0.750 57.429 58.000 0.300 0.000 0.955 354 F CB 1.576 40.782 39.000 0.345 0.000 1.136 354 F HN 0.366 nan 8.300 nan 0.000 0.452 355 K N 3.602 124.116 120.400 0.190 0.000 2.211 355 K HA 0.421 4.741 4.320 0.000 0.000 0.275 355 K C -2.029 174.481 176.600 -0.150 0.000 1.024 355 K CA -0.366 55.808 56.287 -0.189 0.000 0.887 355 K CB 0.629 32.483 32.500 -1.077 0.000 1.084 355 K HN 0.631 nan 8.250 nan 0.000 0.463 356 Y N 3.976 124.326 120.300 0.083 0.000 2.426 356 Y HA 0.291 4.841 4.550 0.000 0.000 0.325 356 Y C 0.955 176.900 175.900 0.076 0.000 0.989 356 Y CA 0.279 58.452 58.100 0.121 0.000 1.284 356 Y CB 1.724 40.346 38.460 0.270 0.000 1.104 356 Y HN 1.052 nan 8.280 nan 0.000 0.481 357 G N 2.783 111.621 108.800 0.063 0.000 2.629 357 G HA2 -0.417 3.543 3.960 0.000 0.000 0.313 357 G HA3 -0.417 3.543 3.960 0.000 0.000 0.313 357 G C 0.902 175.776 174.900 -0.044 0.000 1.217 357 G CA 0.846 45.956 45.100 0.016 0.000 0.994 357 G HN 0.581 nan 8.290 nan 0.000 0.549 358 N N 2.632 121.353 118.700 0.035 0.000 2.270 358 N HA 0.281 5.021 4.740 0.000 0.000 0.198 358 N C 0.877 176.428 175.510 0.068 0.000 1.117 358 N CA 1.014 54.104 53.050 0.066 0.000 0.845 358 N CB 0.505 39.034 38.487 0.071 0.000 0.980 358 N HN 0.810 nan 8.380 nan 0.000 0.486 359 G N 0.010 108.834 108.800 0.040 0.000 2.461 359 G HA2 0.557 4.517 3.960 0.000 0.000 0.329 359 G HA3 0.557 4.517 3.960 0.000 0.000 0.329 359 G C -0.504 174.433 174.900 0.061 0.000 1.170 359 G CA -0.358 44.633 45.100 -0.182 0.000 0.935 359 G HN -0.042 nan 8.290 nan 0.000 0.492 360 V N -2.267 117.599 119.914 -0.080 0.000 2.709 360 V HA 0.548 4.668 4.120 0.000 0.000 0.308 360 V C -1.300 174.994 176.094 0.333 0.000 1.062 360 V CA -1.393 61.080 62.300 0.288 0.000 0.901 360 V CB 1.738 33.737 31.823 0.294 0.000 1.003 360 V HN 0.747 nan 8.190 nan 0.000 0.425 361 W N 3.570 125.254 121.300 0.639 0.000 2.358 361 W HA 0.715 5.375 4.660 0.000 0.000 0.307 361 W C -0.171 176.460 176.519 0.188 0.000 1.203 361 W CA -0.208 57.466 57.345 0.549 0.000 1.279 361 W CB 1.220 31.146 29.460 0.777 0.000 1.264 361 W HN 0.466 nan 8.180 nan 0.000 0.474 362 I N 4.135 124.836 120.570 0.217 0.000 2.354 362 I HA 0.453 4.623 4.170 0.000 0.000 0.292 362 I C 0.774 176.669 176.117 -0.370 0.000 0.989 362 I CA -0.689 60.522 61.300 -0.148 0.000 1.188 362 I CB 1.221 39.112 38.000 -0.180 0.000 1.342 362 I HN 0.435 nan 8.210 nan 0.000 0.457 363 G N 6.077 114.394 108.800 -0.806 0.000 2.372 363 G HA2 0.764 4.724 3.960 0.000 0.000 0.323 363 G HA3 0.764 4.724 3.960 0.000 0.000 0.323 363 G C -0.768 173.629 174.900 -0.838 0.000 1.152 363 G CA -0.508 44.057 45.100 -0.892 0.000 0.906 363 G HN 0.773 nan 8.290 nan 0.000 0.460 364 R N -0.005 119.799 120.500 -1.160 0.000 2.716 364 R HA 0.642 4.982 4.340 0.000 0.000 0.271 364 R C -0.191 175.546 176.300 -0.939 0.000 1.028 364 R CA -0.803 54.813 56.100 -0.806 0.000 0.883 364 R CB 0.469 30.503 30.300 -0.443 0.000 1.250 364 R HN 0.574 nan 8.270 nan 0.000 0.465 365 T N -0.762 113.566 114.554 -0.375 0.000 2.856 365 T HA 0.159 4.509 4.350 0.000 0.000 0.306 365 T C 0.725 175.340 174.700 -0.141 0.000 1.062 365 T CA -0.419 61.609 62.100 -0.119 0.000 1.083 365 T CB 1.084 69.985 68.868 0.056 0.000 0.984 365 T HN 0.717 nan 8.240 nan 0.000 0.542 366 K N 0.418 120.790 120.400 -0.047 0.000 2.137 366 K HA 0.096 4.416 4.320 0.000 0.000 0.202 366 K C 1.470 178.063 176.600 -0.012 0.000 1.052 366 K CA 0.302 56.565 56.287 -0.041 0.000 0.961 366 K CB -0.002 32.495 32.500 -0.005 0.000 0.741 366 K HN 0.606 nan 8.250 nan 0.000 0.452 367 S N -0.303 115.409 115.700 0.020 0.000 2.585 367 S HA 0.021 4.491 4.470 0.000 0.000 0.273 367 S C 0.938 175.560 174.600 0.036 0.000 1.339 367 S CA -0.234 57.987 58.200 0.035 0.000 1.028 367 S CB 1.206 64.443 63.200 0.061 0.000 0.906 367 S HN 0.116 nan 8.310 nan 0.000 0.528 368 T N 3.032 117.609 114.554 0.038 0.000 3.051 368 T HA 0.138 4.488 4.350 0.000 0.000 0.255 368 T C 1.216 175.945 174.700 0.048 0.000 1.085 368 T CA 0.343 62.465 62.100 0.038 0.000 1.109 368 T CB -0.142 68.747 68.868 0.035 0.000 0.921 368 T HN 0.585 nan 8.240 nan 0.000 0.488 369 N N 0.884 119.623 118.700 0.065 0.000 2.463 369 N HA 0.133 4.873 4.740 0.000 0.000 0.183 369 N C 0.602 176.182 175.510 0.117 0.000 1.064 369 N CA 0.222 53.321 53.050 0.080 0.000 0.879 369 N CB 0.619 39.150 38.487 0.073 0.000 1.148 369 N HN 0.418 nan 8.380 nan 0.000 0.451 370 S N -0.493 115.292 115.700 0.141 0.000 2.697 370 S HA 0.519 4.989 4.470 0.000 0.000 0.289 370 S C -0.457 174.278 174.600 0.224 0.000 1.149 370 S CA -0.906 57.417 58.200 0.204 0.000 0.850 370 S CB 2.047 65.416 63.200 0.282 0.000 1.151 370 S HN -0.053 nan 8.310 nan 0.000 0.491 371 R N 1.265 121.936 120.500 0.286 0.000 3.710 371 R HA 0.441 4.781 4.340 0.000 0.000 0.201 371 R C -0.669 175.869 176.300 0.396 0.000 1.641 371 R CA -0.008 56.274 56.100 0.303 0.000 1.390 371 R CB -0.120 30.349 30.300 0.282 0.000 1.341 371 R HN 0.508 nan 8.270 nan 0.000 0.728 372 S N 0.523 116.390 115.700 0.278 0.000 2.521 372 S HA 0.741 5.211 4.470 0.000 0.000 0.295 372 S C 0.084 174.767 174.600 0.139 0.000 1.098 372 S CA -0.412 57.896 58.200 0.180 0.000 0.999 372 S CB 2.127 65.345 63.200 0.031 0.000 1.034 372 S HN 0.781 nan 8.310 nan 0.000 0.483 373 G N 1.278 110.160 108.800 0.137 0.000 2.880 373 G HA2 -0.019 3.941 3.960 0.000 0.000 0.617 373 G HA3 -0.019 3.941 3.960 0.000 0.000 0.617 373 G C -1.123 173.947 174.900 0.284 0.000 1.493 373 G CA -0.403 44.790 45.100 0.154 0.000 0.916 373 G HN 0.833 nan 8.290 nan 0.000 0.553 374 F N 0.563 120.569 119.950 0.093 0.000 2.665 374 F HA 0.644 5.171 4.527 0.000 0.000 0.308 374 F C -0.462 175.368 175.800 0.051 0.000 1.112 374 F CA 0.057 58.107 58.000 0.083 0.000 0.972 374 F CB 1.890 40.981 39.000 0.152 0.000 1.295 374 F HN 1.067 nan 8.300 nan 0.000 0.440 375 E N 4.897 124.883 120.200 -0.357 0.000 2.390 375 E HA 0.469 4.819 4.350 0.000 0.000 0.280 375 E C -2.014 174.407 176.600 -0.297 0.000 0.992 375 E CA -1.154 55.150 56.400 -0.160 0.000 0.790 375 E CB 2.225 31.846 29.700 -0.132 0.000 1.248 375 E HN 0.404 nan 8.360 nan 0.000 0.447 376 M N 2.531 122.082 119.600 -0.081 0.000 2.336 376 M HA 0.534 5.014 4.480 0.000 0.000 0.342 376 M C -0.674 175.748 176.300 0.204 0.000 1.128 376 M CA -0.670 54.622 55.300 -0.014 0.000 1.016 376 M CB 0.857 33.427 32.600 -0.051 0.000 1.665 376 M HN 0.624 nan 8.290 nan 0.000 0.445 377 I N 1.992 122.669 120.570 0.178 0.000 2.582 377 I HA 0.384 4.554 4.170 0.000 0.000 0.292 377 I C -1.187 174.900 176.117 -0.050 0.000 1.066 377 I CA -0.578 60.703 61.300 -0.031 0.000 1.053 377 I CB 2.620 40.359 38.000 -0.435 0.000 1.241 377 I HN 0.714 nan 8.210 nan 0.000 0.421 378 W N 7.283 128.283 121.300 -0.500 0.000 2.294 378 W HA 0.362 5.022 4.660 0.000 0.000 0.314 378 W C -1.413 174.916 176.519 -0.317 0.000 1.044 378 W CA -0.383 56.461 57.345 -0.836 0.000 1.284 378 W CB 1.358 29.948 29.460 -1.450 0.000 1.231 378 W HN 0.462 nan 8.180 nan 0.000 0.419 379 D N 9.346 129.239 120.400 -0.845 0.000 2.460 379 D HA 0.338 4.978 4.640 0.000 0.000 0.232 379 D C -2.323 173.264 176.300 -1.187 0.000 1.079 379 D CA -2.166 51.398 54.000 -0.728 0.000 0.864 379 D CB 1.907 42.503 40.800 -0.340 0.000 1.048 379 D HN 0.055 nan 8.370 nan 0.000 0.523 380 P HA 0.150 nan 4.420 nan 0.000 0.274 380 P C -0.354 176.692 177.300 -0.424 0.000 1.246 380 P CA -0.338 62.211 63.100 -0.918 0.000 0.795 380 P CB 0.372 31.816 31.700 -0.427 0.000 1.006 381 N N -0.152 118.418 118.700 -0.215 0.000 2.669 381 N HA -0.174 4.566 4.740 0.000 0.000 0.266 381 N C 0.780 176.218 175.510 -0.120 0.000 1.024 381 N CA 1.350 54.337 53.050 -0.105 0.000 0.766 381 N CB -1.750 36.687 38.487 -0.083 0.000 0.898 381 N HN 0.836 nan 8.380 nan 0.000 0.548 382 G N -1.630 107.116 108.800 -0.089 0.000 2.529 382 G HA2 -0.044 3.916 3.960 0.000 0.000 0.174 382 G HA3 -0.044 3.916 3.960 0.000 0.000 0.174 382 G C 0.730 175.643 174.900 0.022 0.000 1.373 382 G CA 0.091 45.135 45.100 -0.093 0.000 0.820 382 G HN 0.410 nan 8.290 nan 0.000 0.962 383 W N 2.952 124.192 121.300 -0.101 0.000 2.436 383 W HA -0.020 4.640 4.660 0.000 0.000 0.284 383 W C 1.690 178.213 176.519 0.006 0.000 1.225 383 W CA 2.148 59.463 57.345 -0.051 0.000 1.271 383 W CB 0.205 29.618 29.460 -0.078 0.000 1.114 383 W HN 0.248 nan 8.180 nan 0.000 0.559 384 T N -2.696 111.964 114.554 0.178 0.000 2.975 384 T HA 0.148 4.498 4.350 0.000 0.000 0.257 384 T C 0.270 175.000 174.700 0.049 0.000 1.003 384 T CA -0.063 62.112 62.100 0.124 0.000 0.932 384 T CB 0.548 69.518 68.868 0.171 0.000 1.087 384 T HN -0.223 nan 8.240 nan 0.000 0.512 385 E N 1.311 121.520 120.200 0.014 0.000 2.264 385 E HA 0.462 4.812 4.350 0.000 0.000 0.260 385 E C -0.038 176.536 176.600 -0.044 0.000 0.961 385 E CA -0.584 55.806 56.400 -0.016 0.000 0.834 385 E CB 1.644 31.327 29.700 -0.029 0.000 1.230 385 E HN 0.050 nan 8.360 nan 0.000 0.412 386 T N -0.598 113.927 114.554 -0.048 0.000 3.086 386 T HA 0.002 4.352 4.350 0.000 0.000 0.250 386 T C -0.156 174.489 174.700 -0.091 0.000 1.074 386 T CA -0.147 61.914 62.100 -0.065 0.000 0.988 386 T CB -0.372 68.469 68.868 -0.044 0.000 0.988 386 T HN 0.495 nan 8.240 nan 0.000 0.530 387 D N 2.115 122.464 120.400 -0.086 0.000 2.658 387 D HA -0.041 4.599 4.640 0.000 0.000 0.230 387 D C 0.997 177.223 176.300 -0.123 0.000 1.118 387 D CA 0.238 54.179 54.000 -0.097 0.000 0.848 387 D CB 0.493 41.235 40.800 -0.097 0.000 1.160 387 D HN 0.197 nan 8.370 nan 0.000 0.497 388 S N 0.757 116.382 115.700 -0.125 0.000 2.710 388 S HA 0.105 4.575 4.470 0.000 0.000 0.224 388 S C 0.366 174.932 174.600 -0.055 0.000 0.948 388 S CA -0.290 57.828 58.200 -0.137 0.000 0.949 388 S CB -0.652 62.458 63.200 -0.149 0.000 0.778 388 S HN 0.599 nan 8.310 nan 0.000 0.498 389 S N 1.126 116.776 115.700 -0.084 0.000 2.549 389 S HA 0.824 5.294 4.470 0.000 0.000 0.297 389 S C -0.533 174.007 174.600 -0.099 0.000 1.115 389 S CA -0.979 57.129 58.200 -0.152 0.000 1.059 389 S CB 0.817 63.895 63.200 -0.204 0.000 1.046 389 S HN 0.553 nan 8.310 nan 0.000 0.506 390 F N -0.784 119.066 119.950 -0.166 0.000 2.650 390 F HA 0.784 5.311 4.527 0.000 0.000 0.320 390 F C 0.732 176.441 175.800 -0.151 0.000 1.091 390 F CA -1.148 56.723 58.000 -0.214 0.000 0.962 390 F CB 0.978 39.855 39.000 -0.205 0.000 1.363 390 F HN 0.431 nan 8.300 nan 0.000 0.482 391 S N -0.062 115.658 115.700 0.032 0.000 2.412 391 S HA 0.303 4.773 4.470 0.000 0.000 0.223 391 S C 0.366 175.096 174.600 0.217 0.000 1.048 391 S CA 0.507 58.744 58.200 0.062 0.000 0.954 391 S CB 0.282 63.565 63.200 0.140 0.000 0.840 391 S HN 0.397 nan 8.310 nan 0.000 0.503 395 Q N 3.899 123.874 119.800 0.293 0.000 2.341 395 Q HA 0.240 4.580 4.340 0.000 0.000 0.268 395 Q C -1.140 175.000 176.000 0.234 0.000 1.013 395 Q CA -0.708 55.273 55.803 0.298 0.000 0.798 395 Q CB 1.267 30.245 28.738 0.399 0.000 1.253 395 Q HN 0.486 nan 8.270 nan 0.000 0.457 396 D N 4.128 124.666 120.400 0.231 0.000 2.425 396 D HA 0.065 4.705 4.640 0.000 0.000 0.247 396 D C 0.338 176.826 176.300 0.312 0.000 1.147 396 D CA 0.216 54.347 54.000 0.220 0.000 0.879 396 D CB 1.238 42.155 40.800 0.196 0.000 1.179 396 D HN 0.543 nan 8.370 nan 0.000 0.456 397 I N 1.610 122.370 120.570 0.318 0.000 3.443 397 I HA 0.036 4.206 4.170 0.000 0.000 0.277 397 I C 0.140 176.550 176.117 0.489 0.000 1.169 397 I CA 0.589 62.147 61.300 0.430 0.000 1.419 397 I CB 0.609 38.814 38.000 0.341 0.000 1.331 397 I HN 0.138 nan 8.210 nan 0.000 0.458 398 V N 0.943 121.074 119.914 0.363 0.000 2.686 398 V HA 0.725 4.845 4.120 0.000 0.000 0.306 398 V C -0.171 176.011 176.094 0.147 0.000 1.065 398 V CA -1.428 61.029 62.300 0.261 0.000 0.894 398 V CB 1.458 33.466 31.823 0.309 0.000 1.004 398 V HN 0.170 nan 8.190 nan 0.000 0.424 399 A N 3.897 126.745 122.820 0.047 0.000 2.483 399 A HA 0.417 4.737 4.320 0.000 0.000 0.238 399 A C 1.196 178.779 177.584 -0.000 0.000 1.070 399 A CA 0.028 52.067 52.037 0.004 0.000 0.770 399 A CB -0.089 18.878 19.000 -0.056 0.000 1.008 399 A HN 0.884 nan 8.150 nan 0.000 0.497 400 I N 1.264 121.829 120.570 -0.009 0.000 2.530 400 I HA -0.252 3.918 4.170 0.000 0.000 0.257 400 I C 2.292 178.350 176.117 -0.100 0.000 1.179 400 I CA 1.829 63.112 61.300 -0.029 0.000 1.440 400 I CB -0.851 37.136 38.000 -0.022 0.000 1.087 400 I HN 0.814 nan 8.210 nan 0.000 0.440 401 T N -3.044 111.440 114.554 -0.116 0.000 3.085 401 T HA 0.050 4.400 4.350 0.000 0.000 0.263 401 T C 0.573 175.092 174.700 -0.303 0.000 1.127 401 T CA 0.259 62.246 62.100 -0.188 0.000 1.103 401 T CB -0.262 68.526 68.868 -0.135 0.000 0.921 401 T HN 0.194 nan 8.240 nan 0.000 0.510 402 D N 0.115 120.370 120.400 -0.241 0.000 2.342 402 D HA 0.291 4.931 4.640 0.000 0.000 0.243 402 D C -0.775 175.409 176.300 -0.193 0.000 1.019 402 D CA -0.720 53.121 54.000 -0.265 0.000 0.864 402 D CB 1.259 42.011 40.800 -0.079 0.000 1.315 402 D HN 0.374 nan 8.370 nan 0.000 0.468 403 W N 1.372 122.720 121.300 0.080 0.000 2.181 403 W HA 0.145 4.805 4.660 0.000 0.000 0.335 403 W C 1.412 178.012 176.519 0.135 0.000 1.310 403 W CA -0.254 57.148 57.345 0.095 0.000 1.226 403 W CB 0.527 30.028 29.460 0.068 0.000 1.155 403 W HN 0.289 nan 8.180 nan 0.000 0.565 404 S N 1.705 117.672 115.700 0.446 0.000 3.986 404 S HA 0.978 5.448 4.470 0.000 0.000 0.228 404 S C 0.264 175.070 174.600 0.343 0.000 1.044 404 S CA -0.171 58.249 58.200 0.368 0.000 1.556 404 S CB 1.286 64.728 63.200 0.403 0.000 1.056 404 S HN 0.901 nan 8.310 nan 0.000 0.715 405 G N -0.654 108.360 108.800 0.356 0.000 2.513 405 G HA2 0.323 4.283 3.960 0.000 0.000 0.182 405 G HA3 0.323 4.283 3.960 0.000 0.000 0.182 405 G C -1.588 173.603 174.900 0.486 0.000 1.190 405 G CA -0.740 44.576 45.100 0.361 0.000 0.987 405 G HN 0.509 nan 8.290 nan 0.000 0.479 406 Y N 1.492 121.968 120.300 0.293 0.000 2.546 406 Y HA 0.484 5.034 4.550 0.000 0.000 0.351 406 Y C 1.335 177.409 175.900 0.290 0.000 1.266 406 Y CA -0.104 58.196 58.100 0.333 0.000 1.487 406 Y CB 0.768 39.516 38.460 0.481 0.000 1.365 406 Y HN 0.851 nan 8.280 nan 0.000 0.642 407 S N -0.781 115.014 115.700 0.157 0.000 2.570 407 S HA 0.914 5.384 4.470 0.000 0.000 0.270 407 S C -0.580 173.533 174.600 -0.812 0.000 1.149 407 S CA -0.425 57.573 58.200 -0.337 0.000 0.837 407 S CB 2.074 65.342 63.200 0.114 0.000 1.124 407 S HN 1.038 nan 8.310 nan 0.000 0.465 408 G N 0.451 108.261 108.800 -1.650 0.000 2.677 408 G HA2 0.622 4.582 3.960 0.000 0.000 0.291 408 G HA3 0.622 4.582 3.960 0.000 0.000 0.291 408 G C -0.732 173.576 174.900 -0.985 0.000 1.435 408 G CA -0.293 44.185 45.100 -1.038 0.000 0.826 408 G HN 1.381 nan 8.290 nan 0.000 0.491 409 S N -0.794 114.660 115.700 -0.410 0.000 2.601 409 S HA 0.839 5.309 4.470 0.000 0.000 0.271 409 S C -0.381 174.417 174.600 0.329 0.000 1.305 409 S CA -0.331 57.751 58.200 -0.196 0.000 1.022 409 S CB 0.868 64.009 63.200 -0.099 0.000 0.940 409 S HN 1.682 nan 8.310 nan 0.000 0.525 410 F N -0.677 119.421 119.950 0.247 0.000 2.686 410 F HA 0.872 5.399 4.527 0.000 0.000 0.311 410 F C -0.997 174.964 175.800 0.268 0.000 1.128 410 F CA -1.218 56.978 58.000 0.327 0.000 0.946 410 F CB 0.600 39.849 39.000 0.416 0.000 1.336 410 F HN 0.531 nan 8.300 nan 0.000 0.457 411 V N 1.017 121.106 119.914 0.290 0.000 4.665 411 V HA 0.609 4.729 4.120 0.000 0.000 0.293 411 V C 0.228 176.404 176.094 0.137 0.000 1.444 411 V CA 0.027 62.387 62.300 0.100 0.000 0.868 411 V CB 1.509 33.447 31.823 0.192 0.000 1.311 411 V HN 1.456 nan 8.190 nan 0.000 0.455 412 L N -0.909 120.351 121.223 0.062 0.000 2.346 412 L HA -0.193 4.147 4.340 0.000 0.000 0.468 412 L C 1.131 178.019 176.870 0.030 0.000 0.714 412 L CA 2.713 57.580 54.840 0.046 0.000 3.079 412 L CB -1.694 40.395 42.059 0.051 0.000 0.758 412 L HN 0.685 nan 8.230 nan 0.000 0.731 413 T N -0.869 113.699 114.554 0.024 0.000 3.039 413 T HA 0.465 4.815 4.350 0.000 0.000 0.250 413 T C 1.423 176.126 174.700 0.005 0.000 1.052 413 T CA 1.299 63.405 62.100 0.010 0.000 1.125 413 T CB 0.360 69.225 68.868 -0.005 0.000 0.908 413 T HN 1.333 nan 8.240 nan 0.000 0.473 414 G N 0.997 109.802 108.800 0.008 0.000 2.234 414 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 414 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 414 G C 0.083 174.981 174.900 -0.004 0.000 0.987 414 G CA 0.074 45.177 45.100 0.004 0.000 0.625 414 G HN 0.385 nan 8.290 nan 0.000 0.532 415 L N 1.657 122.873 121.223 -0.011 0.000 2.474 415 L HA 0.401 4.741 4.340 0.000 0.000 0.259 415 L C 1.450 178.311 176.870 -0.015 0.000 1.232 415 L CA 0.740 55.568 54.840 -0.020 0.000 0.821 415 L CB 0.542 42.581 42.059 -0.035 0.000 1.108 415 L HN 0.387 nan 8.230 nan 0.000 0.495 416 D N -1.326 119.063 120.400 -0.019 0.000 2.388 416 D HA 0.139 4.779 4.640 0.000 0.000 0.221 416 D C -0.015 176.275 176.300 -0.017 0.000 1.133 416 D CA -0.258 53.733 54.000 -0.014 0.000 0.831 416 D CB -0.224 40.568 40.800 -0.014 0.000 0.962 416 D HN 0.457 nan 8.370 nan 0.000 0.502 417 c N -1.859 116.727 118.600 -0.023 0.000 3.336 417 c HA 0.696 5.266 4.570 0.000 0.000 0.339 417 c C -0.619 173.451 174.090 -0.034 0.000 1.468 417 c CA -1.348 54.965 56.329 -0.028 0.000 1.287 417 c CB 0.545 43.032 42.510 -0.037 0.000 1.682 417 c HN 0.112 nan 8.230 nan 0.000 0.451 418 I N 2.215 122.761 120.570 -0.040 0.000 2.307 418 I HA 0.387 4.557 4.170 0.000 0.000 0.289 418 I C 0.560 176.616 176.117 -0.103 0.000 1.021 418 I CA -0.075 61.200 61.300 -0.041 0.000 1.224 418 I CB 0.728 38.726 38.000 -0.003 0.000 1.376 418 I HN 0.719 nan 8.210 nan 0.000 0.470 419 R N 9.627 130.053 120.500 -0.122 0.000 2.316 419 R HA 0.319 4.659 4.340 0.000 0.000 0.314 419 R C -2.445 173.680 176.300 -0.291 0.000 1.069 419 R CA -1.239 54.736 56.100 -0.207 0.000 0.959 419 R CB 0.757 30.940 30.300 -0.196 0.000 0.987 419 R HN 0.258 nan 8.270 nan 0.000 0.446 420 P HA 0.153 nan 4.420 nan 0.000 0.281 420 P C -0.798 176.265 177.300 -0.394 0.000 1.252 420 P CA -0.383 62.320 63.100 -0.661 0.000 0.778 420 P CB 1.085 32.048 31.700 -1.228 0.000 0.895 421 c N 3.804 122.177 118.600 -0.379 0.000 3.044 421 c HA 0.842 5.412 4.570 0.000 0.000 0.315 421 c C -0.342 173.595 174.090 -0.254 0.000 1.320 421 c CA -0.328 55.719 56.329 -0.469 0.000 1.582 421 c CB 1.377 42.984 42.510 -1.504 0.000 2.039 421 c HN 0.718 nan 8.230 nan 0.000 0.466 422 F N -0.114 119.684 119.950 -0.254 0.000 2.668 422 F HA 0.851 5.378 4.527 0.000 0.000 0.309 422 F C -1.345 174.572 175.800 0.195 0.000 1.117 422 F CA -1.187 56.632 58.000 -0.303 0.000 0.951 422 F CB 0.860 39.232 39.000 -1.047 0.000 1.323 422 F HN 0.834 nan 8.300 nan 0.000 0.451 423 W N 1.575 123.050 121.300 0.292 0.000 2.799 423 W HA 0.872 5.532 4.660 0.000 0.000 0.349 423 W C -2.266 174.396 176.519 0.238 0.000 1.100 423 W CA -1.585 55.884 57.345 0.206 0.000 1.174 423 W CB 1.066 30.640 29.460 0.190 0.000 1.427 423 W HN 0.536 nan 8.180 nan 0.000 0.547 424 V N 1.408 121.642 119.914 0.533 0.000 2.588 424 V HA 0.196 4.316 4.120 0.000 0.000 0.304 424 V C -0.240 176.142 176.094 0.479 0.000 1.042 424 V CA -0.809 61.683 62.300 0.321 0.000 0.877 424 V CB 1.680 33.470 31.823 -0.054 0.000 0.996 424 V HN 0.621 nan 8.190 nan 0.000 0.425 425 E N 4.722 125.248 120.200 0.543 0.000 2.200 425 E HA 0.435 4.785 4.350 0.000 0.000 0.283 425 E C -1.287 175.480 176.600 0.277 0.000 1.015 425 E CA -0.552 56.079 56.400 0.385 0.000 0.819 425 E CB 1.050 31.003 29.700 0.422 0.000 1.081 425 E HN 0.636 nan 8.360 nan 0.000 0.397 426 L N 6.958 128.310 121.223 0.215 0.000 2.287 426 L HA 0.393 4.733 4.340 0.000 0.000 0.280 426 L C -0.006 176.969 176.870 0.174 0.000 1.055 426 L CA -0.552 54.418 54.840 0.217 0.000 0.863 426 L CB 0.430 42.616 42.059 0.211 0.000 1.245 426 L HN 0.498 nan 8.230 nan 0.000 0.432 427 I N 4.103 124.767 120.570 0.156 0.000 2.416 427 I HA 0.246 4.416 4.170 0.000 0.000 0.288 427 I C 0.233 176.337 176.117 -0.022 0.000 1.051 427 I CA -0.209 61.123 61.300 0.053 0.000 1.375 427 I CB 0.411 38.411 38.000 0.001 0.000 1.407 427 I HN 0.515 nan 8.210 nan 0.000 0.516 428 R N 4.411 124.883 120.500 -0.046 0.000 2.803 428 R HA 0.801 5.141 4.340 0.000 0.000 0.276 428 R C 0.226 176.269 176.300 -0.430 0.000 0.978 428 R CA -0.479 55.515 56.100 -0.175 0.000 0.939 428 R CB 1.612 31.920 30.300 0.014 0.000 1.179 428 R HN 0.901 nan 8.270 nan 0.000 0.472 429 G N 1.577 109.969 108.800 -0.679 0.000 2.445 429 G HA2 -0.219 3.741 3.960 0.000 0.000 0.212 429 G HA3 -0.219 3.741 3.960 0.000 0.000 0.212 429 G C -0.822 173.719 174.900 -0.598 0.000 1.217 429 G CA -0.726 43.820 45.100 -0.924 0.000 1.002 429 G HN 0.488 nan 8.290 nan 0.000 0.574 430 R N 1.303 121.512 120.500 -0.485 0.000 2.594 430 R HA 0.425 4.765 4.340 0.000 0.000 0.272 430 R C -1.307 174.837 176.300 -0.261 0.000 1.074 430 R CA -0.651 55.257 56.100 -0.320 0.000 1.105 430 R CB 0.860 31.023 30.300 -0.229 0.000 1.008 430 R HN 0.341 nan 8.270 nan 0.000 0.472 431 P HA 0.022 nan 4.420 nan 0.000 0.239 431 P C 0.200 177.362 177.300 -0.230 0.000 1.188 431 P CA 0.585 63.573 63.100 -0.187 0.000 0.794 431 P CB 0.442 32.069 31.700 -0.121 0.000 0.937 432 K N 0.363 120.546 120.400 -0.363 0.000 2.148 432 K HA 0.016 4.336 4.320 0.000 0.000 0.204 432 K C 0.903 177.324 176.600 -0.297 0.000 1.050 432 K CA 0.983 57.015 56.287 -0.426 0.000 0.942 432 K CB -0.004 31.878 32.500 -1.030 0.000 0.724 432 K HN 0.435 nan 8.250 nan 0.000 0.446 436 T N -1.041 113.340 114.554 -0.289 0.000 2.864 436 T HA 0.738 5.088 4.350 0.000 0.000 0.289 436 T C 1.160 175.711 174.700 -0.248 0.000 1.082 436 T CA -0.822 61.064 62.100 -0.355 0.000 1.009 436 T CB 0.979 69.243 68.868 -1.006 0.000 1.234 436 T HN 0.756 nan 8.240 nan 0.000 0.526 437 I N -2.135 118.392 120.570 -0.071 0.000 3.578 437 I HA 0.391 4.561 4.170 0.000 0.000 0.295 437 I C 0.252 176.417 176.117 0.080 0.000 1.280 437 I CA -0.732 60.590 61.300 0.037 0.000 1.347 437 I CB -0.114 37.967 38.000 0.135 0.000 1.051 437 I HN 0.596 nan 8.210 nan 0.000 0.460 438 W N 0.866 122.132 121.300 -0.056 0.000 2.929 438 W HA 0.720 5.380 4.660 0.000 0.000 0.345 438 W C -1.340 175.126 176.519 -0.088 0.000 1.151 438 W CA -1.058 56.251 57.345 -0.060 0.000 1.111 438 W CB 0.628 30.053 29.460 -0.058 0.000 1.449 438 W HN -0.331 nan 8.180 nan 0.000 0.572 439 T N 1.610 116.319 114.554 0.257 0.000 2.921 439 T HA 0.487 4.837 4.350 0.000 0.000 0.297 439 T C -1.131 173.747 174.700 0.296 0.000 1.013 439 T CA -0.260 61.907 62.100 0.112 0.000 0.990 439 T CB 2.090 70.949 68.868 -0.015 0.000 1.023 439 T HN 0.541 nan 8.240 nan 0.000 0.447 440 S N 0.793 116.673 115.700 0.300 0.000 2.656 440 S HA 0.891 5.361 4.470 0.000 0.000 0.273 440 S C -1.157 173.524 174.600 0.136 0.000 1.168 440 S CA -0.475 57.853 58.200 0.214 0.000 0.817 440 S CB 1.714 65.040 63.200 0.211 0.000 1.146 440 S HN 1.096 nan 8.310 nan 0.000 0.475 441 G N 0.658 109.505 108.800 0.077 0.000 2.667 441 G HA2 0.609 4.569 3.960 0.000 0.000 0.298 441 G HA3 0.609 4.569 3.960 0.000 0.000 0.298 441 G C -1.059 173.863 174.900 0.036 0.000 1.377 441 G CA -0.280 44.858 45.100 0.065 0.000 0.964 441 G HN 0.632 nan 8.290 nan 0.000 0.493 442 S N -0.863 114.876 115.700 0.065 0.000 2.738 442 S HA 0.848 5.318 4.470 0.000 0.000 0.284 442 S C 0.319 174.952 174.600 0.054 0.000 1.146 442 S CA -0.299 57.926 58.200 0.041 0.000 0.997 442 S CB 1.372 64.620 63.200 0.079 0.000 1.081 442 S HN 1.331 nan 8.310 nan 0.000 0.553 443 S N 0.448 116.167 115.700 0.032 0.000 2.569 443 S HA 0.790 5.260 4.470 0.000 0.000 0.280 443 S C -0.769 173.869 174.600 0.065 0.000 1.111 443 S CA -0.910 57.332 58.200 0.070 0.000 0.887 443 S CB 0.895 64.096 63.200 0.001 0.000 1.095 443 S HN 0.722 nan 8.310 nan 0.000 0.476 444 I N -0.636 120.005 120.570 0.117 0.000 3.002 444 I HA 0.928 5.098 4.170 0.000 0.000 0.310 444 I C -0.603 175.535 176.117 0.035 0.000 1.087 444 I CA -0.974 60.334 61.300 0.014 0.000 1.017 444 I CB 2.265 40.307 38.000 0.069 0.000 1.226 444 I HN 0.893 nan 8.210 nan 0.000 0.443 445 S N 1.856 117.424 115.700 -0.220 0.000 2.579 445 S HA 0.825 5.295 4.470 0.000 0.000 0.272 445 S C -1.342 172.929 174.600 -0.547 0.000 1.141 445 S CA -0.606 57.538 58.200 -0.093 0.000 0.843 445 S CB 1.855 65.205 63.200 0.251 0.000 1.122 445 S HN 0.576 nan 8.310 nan 0.000 0.468 446 F N -0.449 119.252 119.950 -0.415 0.000 2.613 446 F HA 0.745 5.272 4.527 0.000 0.000 0.310 446 F C -0.073 175.598 175.800 -0.214 0.000 1.085 446 F CA -0.880 56.920 58.000 -0.333 0.000 0.945 446 F CB 1.772 40.484 39.000 -0.480 0.000 1.298 446 F HN 0.834 nan 8.300 nan 0.000 0.455 447 c N 0.800 119.449 118.600 0.083 0.000 2.667 447 c HA 0.661 5.231 4.570 0.000 0.000 0.323 447 c C 1.588 175.631 174.090 -0.078 0.000 1.214 447 c CA -0.131 56.144 56.329 -0.089 0.000 1.721 447 c CB 1.289 43.592 42.510 -0.345 0.000 2.275 447 c HN 1.073 nan 8.230 nan 0.000 0.491 448 G N 0.958 109.570 108.800 -0.313 0.000 2.988 448 G HA2 0.065 4.025 3.960 0.000 0.000 0.204 448 G HA3 0.065 4.025 3.960 0.000 0.000 0.204 448 G C 0.329 174.847 174.900 -0.636 0.000 1.378 448 G CA 1.718 46.397 45.100 -0.701 0.000 0.781 448 G HN 1.397 nan 8.290 nan 0.000 0.738 449 V N -0.369 119.293 119.914 -0.420 0.000 3.322 449 V HA -0.146 3.974 4.120 0.000 0.000 0.477 449 V C 0.609 176.517 176.094 -0.310 0.000 0.682 449 V CA 0.385 62.505 62.300 -0.302 0.000 2.020 449 V CB -0.533 31.158 31.823 -0.219 0.000 2.473 449 V HN 0.761 nan 8.190 nan 0.000 0.500 450 N N 1.198 119.768 118.700 -0.217 0.000 2.373 450 N HA 0.079 4.819 4.740 0.000 0.000 0.181 450 N C 0.940 176.371 175.510 -0.132 0.000 1.082 450 N CA 0.890 53.830 53.050 -0.184 0.000 0.885 450 N CB 0.394 38.793 38.487 -0.146 0.000 0.977 450 N HN 1.003 nan 8.380 nan 0.000 0.462 451 S N -1.132 114.503 115.700 -0.109 0.000 2.552 451 S HA 0.266 4.736 4.470 0.000 0.000 0.271 451 S C 0.089 174.656 174.600 -0.055 0.000 1.168 451 S CA -0.710 57.450 58.200 -0.068 0.000 1.026 451 S CB 0.730 63.902 63.200 -0.048 0.000 1.120 451 S HN -0.017 nan 8.310 nan 0.000 0.514 452 D N 0.583 120.970 120.400 -0.022 0.000 2.312 452 D HA 0.618 5.258 4.640 0.000 0.000 0.248 452 D C 0.049 176.367 176.300 0.030 0.000 1.086 452 D CA 0.186 54.188 54.000 0.003 0.000 0.948 452 D CB 1.642 42.451 40.800 0.015 0.000 1.162 452 D HN 0.799 nan 8.370 nan 0.000 0.446 453 T N -2.401 112.192 114.554 0.066 0.000 2.681 453 T HA 0.702 5.052 4.350 0.000 0.000 0.296 453 T C -0.445 174.354 174.700 0.164 0.000 1.157 453 T CA -0.750 61.425 62.100 0.126 0.000 1.025 453 T CB 1.015 69.969 68.868 0.142 0.000 1.441 453 T HN 0.299 nan 8.240 nan 0.000 0.504 454 V N -2.470 117.592 119.914 0.247 0.000 3.147 454 V HA 0.967 5.087 4.120 0.000 0.000 0.306 454 V C 0.179 176.504 176.094 0.386 0.000 1.209 454 V CA -0.613 61.837 62.300 0.250 0.000 1.023 454 V CB 1.359 33.277 31.823 0.157 0.000 1.059 454 V HN 1.454 nan 8.190 nan 0.000 0.435 455 G N 0.554 109.551 108.800 0.329 0.000 2.476 455 G HA2 0.618 4.578 3.960 0.000 0.000 0.286 455 G HA3 0.618 4.578 3.960 0.000 0.000 0.286 455 G C -1.370 173.758 174.900 0.379 0.000 1.177 455 G CA -0.188 45.147 45.100 0.391 0.000 0.870 455 G HN 1.180 nan 8.290 nan 0.000 0.528 456 W N -0.598 120.727 121.300 0.041 0.000 2.727 456 W HA 0.582 5.242 4.660 0.000 0.000 0.445 456 W C -1.036 175.331 176.519 -0.254 0.000 1.002 456 W CA -0.866 56.295 57.345 -0.307 0.000 1.253 456 W CB 1.023 29.980 29.460 -0.838 0.000 1.435 456 W HN 0.685 nan 8.180 nan 0.000 0.623 457 S N 1.872 117.127 115.700 -0.741 0.000 2.707 457 S HA 0.496 4.966 4.470 0.000 0.000 0.312 457 S C -1.404 172.811 174.600 -0.642 0.000 1.116 457 S CA -0.435 57.490 58.200 -0.459 0.000 1.078 457 S CB 0.144 63.112 63.200 -0.386 0.000 0.997 457 S HN 0.314 nan 8.310 nan 0.000 0.477 458 W N 6.717 128.012 121.300 -0.010 0.000 2.147 458 W HA 0.298 4.958 4.660 0.000 0.000 0.325 458 W C -2.639 173.908 176.519 0.046 0.000 0.855 458 W CA -1.875 55.477 57.345 0.011 0.000 1.642 458 W CB 0.527 30.096 29.460 0.181 0.000 1.750 458 W HN 0.515 nan 8.180 nan 0.000 0.359 459 P HA 0.076 nan 4.420 nan 0.000 0.282 459 P C 0.745 178.131 177.300 0.142 0.000 1.287 459 P CA -0.006 63.169 63.100 0.125 0.000 0.792 459 P CB 1.474 33.192 31.700 0.030 0.000 1.163 460 D N -0.510 119.983 120.400 0.156 0.000 2.097 460 D HA -0.092 4.548 4.640 0.000 0.000 0.195 460 D C 1.428 177.809 176.300 0.135 0.000 0.989 460 D CA 2.589 56.683 54.000 0.157 0.000 0.827 460 D CB -0.661 40.251 40.800 0.188 0.000 0.966 460 D HN 0.627 nan 8.370 nan 0.000 0.456 461 G N -0.660 108.214 108.800 0.124 0.000 2.217 461 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 461 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 461 G C 0.480 175.464 174.900 0.139 0.000 0.990 461 G CA 0.505 45.668 45.100 0.105 0.000 0.627 461 G HN 0.790 nan 8.290 nan 0.000 0.522 462 A N 0.519 123.452 122.820 0.188 0.000 2.386 462 A HA 0.607 4.927 4.320 0.000 0.000 0.248 462 A C 0.478 178.220 177.584 0.264 0.000 1.082 462 A CA 0.715 52.913 52.037 0.268 0.000 0.789 462 A CB 0.191 19.404 19.000 0.355 0.000 1.025 462 A HN 1.195 nan 8.150 nan 0.000 0.490 463 E N 2.271 122.658 120.200 0.311 0.000 2.129 463 E HA 0.580 4.931 4.350 0.000 0.000 0.268 463 E C -1.048 175.778 176.600 0.376 0.000 0.900 463 E CA -0.600 55.959 56.400 0.264 0.000 0.755 463 E CB 0.826 30.630 29.700 0.174 0.000 1.117 463 E HN 0.512 nan 8.360 nan 0.000 0.410 464 L N 3.049 124.441 121.223 0.282 0.000 2.365 464 L HA 0.585 4.925 4.340 0.000 0.000 0.267 464 L C -1.509 175.478 176.870 0.195 0.000 1.033 464 L CA -2.315 52.687 54.840 0.271 0.000 0.802 464 L CB 0.217 42.319 42.059 0.071 0.000 1.267 464 L HN 0.590 nan 8.230 nan 0.000 0.457 465 P HA 0.283 nan 4.420 nan 0.000 0.274 465 P C -0.971 176.624 177.300 0.493 0.000 1.256 465 P CA -0.308 62.937 63.100 0.242 0.000 0.795 465 P CB 0.677 32.469 31.700 0.154 0.000 1.038 466 F N -0.646 119.475 119.950 0.285 0.000 2.364 466 F HA 0.165 4.692 4.527 0.000 0.000 0.316 466 F C 2.142 178.023 175.800 0.135 0.000 1.133 466 F CA -0.990 57.134 58.000 0.205 0.000 1.051 466 F CB -0.638 38.484 39.000 0.204 0.000 1.342 466 F HN 0.235 nan 8.300 nan 0.000 0.507 467 T N 1.111 115.786 114.554 0.201 0.000 2.918 467 T HA -0.067 4.283 4.350 0.000 0.000 0.271 467 T C 0.809 175.594 174.700 0.141 0.000 1.104 467 T CA 1.169 63.335 62.100 0.110 0.000 1.114 467 T CB -0.622 68.260 68.868 0.023 0.000 0.855 467 T HN 0.392 nan 8.240 nan 0.000 0.518 468 I N 0.000 120.700 120.570 0.217 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.425 61.300 0.208 0.000 1.566 468 I CB 0.000 38.100 38.000 0.167 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494