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 2qwk_1_A DATA FIRST_RESID 12 DATA SEQUENCE WXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXYXX XXXXXXXXXX RDFNNLTKGL cTINSWHIYG KDNAVRIGED DATA SEQUENCE SDVLVTREPY VScDPDEcRF YALSQGTTIR GKHSNGTIHD RSQYRALISW DATA SEQUENCE PLSSPPTVNS RVEcIGWSST ScHDGKTRMS IcISGPNNNA SAVIWYNRRP DATA SEQUENCE VTEINTWARN ILRTQESEcV cHNGVcPVVF TDGSATGPAE TRIYYFKEGK DATA SEQUENCE ILKWEPLAGT AKHIEEcScY GERAEITcTc RDNWQGSNRP VIRIDPVAMT DATA SEQUENCE HTSQYIcSPV LTDNPRPNDP TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW DATA SEQUENCE LGRTISIASR SGYEMLKVPN ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM DATA SEQUENCE DAEGEcYRAc FYVELIRGRP KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG DATA SEQUENCE AKIEYFL 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.574 176.519 0.091 0.000 1.175 12 W CA 0.000 57.401 57.345 0.094 0.000 1.226 12 W CB 0.000 29.485 29.460 0.042 0.000 1.126 83 D N 0.225 120.622 120.400 -0.005 0.000 2.350 83 D HA 0.447 5.089 4.640 0.002 0.000 0.238 83 D C -0.639 175.687 176.300 0.043 0.000 0.989 83 D CA -0.492 53.477 54.000 -0.052 0.000 0.921 83 D CB 1.102 41.920 40.800 0.030 0.000 1.297 83 D HN -0.182 nan 8.370 nan 0.000 0.490 84 F N 1.306 121.339 119.950 0.138 0.000 2.572 84 F HA 0.072 4.601 4.527 0.003 0.000 0.370 84 F C 1.366 177.263 175.800 0.161 0.000 1.103 84 F CA -0.284 57.814 58.000 0.163 0.000 1.286 84 F CB -0.058 39.005 39.000 0.104 0.000 1.105 84 F HN 0.138 nan 8.300 nan 0.000 0.583 85 N N 2.713 121.686 118.700 0.455 0.000 2.518 85 N HA 0.114 4.855 4.740 0.002 0.000 0.266 85 N C -1.088 174.512 175.510 0.149 0.000 1.196 85 N CA -0.073 53.147 53.050 0.283 0.000 0.947 85 N CB 0.293 38.922 38.487 0.238 0.000 1.098 85 N HN 0.421 nan 8.380 nan 0.000 0.450 86 N N 2.597 121.356 118.700 0.098 0.000 2.284 86 N HA 0.283 5.025 4.740 0.002 0.000 0.300 86 N C -0.868 174.819 175.510 0.295 0.000 1.047 86 N CA -0.489 52.606 53.050 0.076 0.000 0.821 86 N CB 1.446 39.922 38.487 -0.018 0.000 1.337 86 N HN 0.451 nan 8.380 nan 0.000 0.482 87 L N 1.792 123.350 121.223 0.558 0.000 2.451 87 L HA 0.113 4.454 4.340 0.002 0.000 0.272 87 L C 1.649 178.706 176.870 0.312 0.000 1.258 87 L CA -0.030 55.056 54.840 0.411 0.000 1.132 87 L CB -0.855 41.356 42.059 0.254 0.000 1.361 87 L HN 0.667 nan 8.230 nan 0.000 0.438 88 T N -2.301 112.391 114.554 0.231 0.000 3.037 88 T HA 0.117 4.468 4.350 0.002 0.000 0.251 88 T C 0.799 175.459 174.700 -0.065 0.000 1.079 88 T CA -0.055 62.096 62.100 0.084 0.000 1.067 88 T CB 0.217 69.121 68.868 0.060 0.000 0.948 88 T HN 0.361 nan 8.240 nan 0.000 0.496 89 K N 0.744 120.964 120.400 -0.301 0.000 2.139 89 K HA 0.669 4.991 4.320 0.002 0.000 0.243 89 K C 0.335 176.749 176.600 -0.310 0.000 0.983 89 K CA -1.065 54.926 56.287 -0.493 0.000 0.890 89 K CB 1.421 33.337 32.500 -0.974 0.000 1.090 89 K HN 0.199 nan 8.250 nan 0.000 0.445 90 G N 0.566 109.256 108.800 -0.184 0.000 2.511 90 G HA2 0.451 4.413 3.960 0.002 0.000 0.316 90 G HA3 0.451 4.413 3.960 0.002 0.000 0.316 90 G C -0.356 174.535 174.900 -0.015 0.000 1.210 90 G CA -0.981 44.106 45.100 -0.021 0.000 0.969 90 G HN 0.364 nan 8.290 nan 0.000 0.492 91 L N -0.407 120.862 121.223 0.077 0.000 2.467 91 L HA 0.165 4.506 4.340 0.002 0.000 0.270 91 L C 0.521 177.370 176.870 -0.035 0.000 1.205 91 L CA -0.656 54.212 54.840 0.047 0.000 0.828 91 L CB 0.436 42.522 42.059 0.045 0.000 1.101 91 L HN 0.368 nan 8.230 nan 0.000 0.479 92 c N 0.644 119.194 118.600 -0.083 0.000 2.595 92 c HA 0.181 4.752 4.570 0.002 0.000 0.384 92 c C 0.932 174.940 174.090 -0.136 0.000 1.289 92 c CA -0.617 55.645 56.329 -0.112 0.000 2.372 92 c CB 0.364 42.790 42.510 -0.139 0.000 2.593 92 c HN 0.697 nan 8.230 nan 0.000 0.639 93 T N 2.813 117.295 114.554 -0.119 0.000 2.834 93 T HA 0.232 4.583 4.350 0.002 0.000 0.298 93 T C -0.019 174.549 174.700 -0.220 0.000 0.966 93 T CA 0.400 62.436 62.100 -0.107 0.000 1.141 93 T CB -0.143 68.682 68.868 -0.071 0.000 0.905 93 T HN 0.367 nan 8.240 nan 0.000 0.535 94 I N 4.211 124.648 120.570 -0.222 0.000 2.287 94 I HA 0.233 4.404 4.170 0.002 0.000 0.290 94 I C 1.047 176.971 176.117 -0.321 0.000 1.069 94 I CA -0.202 60.783 61.300 -0.525 0.000 1.237 94 I CB 0.309 37.789 38.000 -0.868 0.000 1.418 94 I HN 0.707 nan 8.210 nan 0.000 0.481 95 N N 3.038 121.427 118.700 -0.518 0.000 2.322 95 N HA 0.067 4.809 4.740 0.002 0.000 0.181 95 N C -0.068 175.118 175.510 -0.540 0.000 1.088 95 N CA -0.002 52.661 53.050 -0.644 0.000 0.885 95 N CB 0.490 38.190 38.487 -1.312 0.000 1.013 95 N HN 0.725 nan 8.380 nan 0.000 0.472 96 S N -1.262 114.033 115.700 -0.675 0.000 2.660 96 S HA 0.383 4.855 4.470 0.002 0.000 0.264 96 S C -2.338 171.719 174.600 -0.905 0.000 1.131 96 S CA -1.129 56.748 58.200 -0.538 0.000 0.846 96 S CB 0.784 63.907 63.200 -0.129 0.000 1.151 96 S HN 0.176 nan 8.310 nan 0.000 0.486 97 W N 1.902 123.111 121.300 -0.152 0.000 2.739 97 W HA 0.641 5.302 4.660 0.002 0.000 0.331 97 W C 0.155 176.660 176.519 -0.023 0.000 1.049 97 W CA -0.406 56.852 57.345 -0.144 0.000 1.234 97 W CB 1.269 30.704 29.460 -0.041 0.000 1.404 97 W HN 0.885 nan 8.180 nan 0.000 0.477 98 H N 1.304 120.459 119.070 0.141 0.000 2.567 98 H HA 0.577 5.134 4.556 0.002 0.000 0.345 98 H C -0.518 174.866 175.328 0.093 0.000 1.169 98 H CA -1.153 54.972 56.048 0.129 0.000 1.227 98 H CB 1.977 31.778 29.762 0.064 0.000 1.607 98 H HN 0.447 nan 8.280 nan 0.000 0.534 99 I N 2.765 123.444 120.570 0.181 0.000 2.618 99 I HA -0.093 4.078 4.170 0.002 0.000 0.284 99 I C 0.009 176.209 176.117 0.138 0.000 1.146 99 I CA 0.167 61.409 61.300 -0.097 0.000 1.425 99 I CB -0.090 37.711 38.000 -0.332 0.000 1.383 99 I HN 0.654 nan 8.210 nan 0.000 0.562 100 Y N 6.890 127.114 120.300 -0.127 0.000 2.569 100 Y HA 0.585 5.137 4.550 0.002 0.000 0.278 100 Y C 0.812 176.722 175.900 0.017 0.000 1.130 100 Y CA 0.757 58.867 58.100 0.016 0.000 1.280 100 Y CB 0.085 38.551 38.460 0.009 0.000 1.379 100 Y HN 0.517 nan 8.280 nan 0.000 0.508 101 G N 0.472 109.286 108.800 0.024 0.000 2.718 101 G HA2 0.515 4.477 3.960 0.002 0.000 0.295 101 G HA3 0.515 4.477 3.960 0.002 0.000 0.295 101 G C -2.013 172.974 174.900 0.146 0.000 1.421 101 G CA -0.881 44.229 45.100 0.017 0.000 0.902 101 G HN 0.026 nan 8.290 nan 0.000 0.501 102 K N 0.316 120.818 120.400 0.170 0.000 2.571 102 K HA 0.273 4.594 4.320 0.002 0.000 0.252 102 K C -0.690 176.060 176.600 0.250 0.000 0.956 102 K CA -0.575 55.821 56.287 0.182 0.000 0.822 102 K CB 1.790 34.336 32.500 0.077 0.000 1.286 102 K HN 0.553 nan 8.250 nan 0.000 0.439 103 D N 2.544 123.143 120.400 0.333 0.000 2.389 103 D HA -0.028 4.614 4.640 0.002 0.000 0.206 103 D C -0.266 176.145 176.300 0.186 0.000 1.055 103 D CA 0.070 54.251 54.000 0.301 0.000 0.856 103 D CB 0.063 41.161 40.800 0.496 0.000 0.957 103 D HN 0.616 nan 8.370 nan 0.000 0.509 104 N N 0.524 119.323 118.700 0.165 0.000 2.716 104 N HA -0.233 4.509 4.740 0.002 0.000 0.250 104 N C 1.066 176.642 175.510 0.109 0.000 1.033 104 N CA 0.727 53.858 53.050 0.135 0.000 0.727 104 N CB -1.085 37.479 38.487 0.127 0.000 0.950 104 N HN 0.472 nan 8.380 nan 0.000 0.541 105 A N -0.108 122.769 122.820 0.095 0.000 1.883 105 A HA -0.117 4.204 4.320 0.002 0.000 0.217 105 A C 2.201 179.798 177.584 0.021 0.000 1.186 105 A CA 1.972 54.028 52.037 0.031 0.000 0.624 105 A CB -0.313 18.681 19.000 -0.009 0.000 0.822 105 A HN 0.223 nan 8.150 nan 0.000 0.444 106 V N -0.265 119.680 119.914 0.051 0.000 2.358 106 V HA -0.241 3.880 4.120 0.002 0.000 0.246 106 V C 2.587 178.833 176.094 0.253 0.000 1.047 106 V CA 2.127 64.478 62.300 0.085 0.000 1.035 106 V CB -0.869 31.001 31.823 0.078 0.000 0.658 106 V HN 0.501 nan 8.190 nan 0.000 0.452 107 R N -0.102 120.523 120.500 0.208 0.000 2.082 107 R HA -0.123 4.218 4.340 0.002 0.000 0.234 107 R C 2.290 178.675 176.300 0.141 0.000 1.136 107 R CA 2.031 58.255 56.100 0.208 0.000 0.935 107 R CB -0.478 29.916 30.300 0.157 0.000 0.842 107 R HN 0.420 nan 8.270 nan 0.000 0.430 108 I N -0.233 120.393 120.570 0.094 0.000 2.226 108 I HA -0.176 3.995 4.170 0.002 0.000 0.245 108 I C 2.406 178.539 176.117 0.027 0.000 1.100 108 I CA 1.464 62.792 61.300 0.046 0.000 1.374 108 I CB -0.589 37.429 38.000 0.031 0.000 1.057 108 I HN 0.358 nan 8.210 nan 0.000 0.413 109 G N 0.073 108.897 108.800 0.040 0.000 2.535 109 G HA2 -0.236 3.726 3.960 0.002 0.000 0.218 109 G HA3 -0.236 3.726 3.960 0.002 0.000 0.218 109 G C 1.540 176.485 174.900 0.075 0.000 1.122 109 G CA 0.251 45.360 45.100 0.016 0.000 0.769 109 G HN 0.343 nan 8.290 nan 0.000 0.549 110 E N 0.827 121.078 120.200 0.085 0.000 2.204 110 E HA -0.140 4.211 4.350 0.002 0.000 0.195 110 E C 0.340 176.835 176.600 -0.176 0.000 0.990 110 E CA 1.071 57.344 56.400 -0.210 0.000 0.821 110 E CB 0.050 29.472 29.700 -0.463 0.000 0.750 110 E HN 0.422 nan 8.360 nan 0.000 0.477 111 D N -0.186 120.158 120.400 -0.093 0.000 2.992 111 D HA 0.126 4.767 4.640 0.002 0.000 0.372 111 D C -1.475 174.800 176.300 -0.040 0.000 1.374 111 D CA -0.070 53.883 54.000 -0.078 0.000 0.769 111 D CB 0.177 40.918 40.800 -0.098 0.000 1.215 111 D HN 0.056 nan 8.370 nan 0.000 0.473 112 S N -1.090 114.592 115.700 -0.030 0.000 2.595 112 S HA 0.296 4.767 4.470 0.002 0.000 0.270 112 S C -1.255 173.320 174.600 -0.041 0.000 1.145 112 S CA -1.048 57.142 58.200 -0.016 0.000 0.825 112 S CB 1.026 64.221 63.200 -0.008 0.000 1.107 112 S HN -0.119 nan 8.310 nan 0.000 0.461 113 D N 1.661 122.039 120.400 -0.037 0.000 2.671 113 D HA 0.317 4.959 4.640 0.002 0.000 0.228 113 D C -0.281 175.874 176.300 -0.242 0.000 1.102 113 D CA 0.226 54.143 54.000 -0.139 0.000 1.044 113 D CB -0.034 40.665 40.800 -0.168 0.000 1.113 113 D HN 0.397 nan 8.370 nan 0.000 0.480 114 V N 2.035 121.828 119.914 -0.202 0.000 2.439 114 V HA 0.211 4.333 4.120 0.002 0.000 0.282 114 V C 0.806 176.735 176.094 -0.275 0.000 1.039 114 V CA -0.859 61.288 62.300 -0.255 0.000 0.913 114 V CB 1.582 33.281 31.823 -0.207 0.000 0.983 114 V HN 0.224 nan 8.190 nan 0.000 0.460 115 L N 4.572 125.600 121.223 -0.326 0.000 2.439 115 L HA 0.264 4.605 4.340 0.002 0.000 0.269 115 L C 0.085 176.791 176.870 -0.274 0.000 1.179 115 L CA -0.183 54.486 54.840 -0.287 0.000 0.828 115 L CB 0.869 42.747 42.059 -0.303 0.000 1.106 115 L HN 0.345 nan 8.230 nan 0.000 0.467 116 V N 2.047 121.829 119.914 -0.221 0.000 2.555 116 V HA 0.316 4.437 4.120 0.002 0.000 0.286 116 V C 0.577 176.586 176.094 -0.141 0.000 1.044 116 V CA 0.018 62.196 62.300 -0.203 0.000 1.026 116 V CB 1.137 32.870 31.823 -0.149 0.000 0.981 116 V HN 1.032 nan 8.190 nan 0.000 0.480 117 T N 3.555 118.037 114.554 -0.120 0.000 2.669 117 T HA 0.825 5.177 4.350 0.002 0.000 0.283 117 T C -0.585 174.099 174.700 -0.028 0.000 1.019 117 T CA -1.001 61.061 62.100 -0.064 0.000 1.039 117 T CB 2.506 71.332 68.868 -0.070 0.000 1.374 117 T HN 0.583 nan 8.240 nan 0.000 0.523 118 R N -0.735 119.766 120.500 0.001 0.000 2.829 118 R HA 0.347 4.688 4.340 0.002 0.000 0.283 118 R C -1.439 174.877 176.300 0.028 0.000 1.013 118 R CA -0.704 55.386 56.100 -0.016 0.000 0.848 118 R CB 0.929 31.193 30.300 -0.060 0.000 1.291 118 R HN 0.917 nan 8.270 nan 0.000 0.496 119 E N -0.248 119.951 120.200 -0.002 0.000 2.271 119 E HA -0.151 4.200 4.350 0.002 0.000 0.223 119 E C -2.507 174.228 176.600 0.225 0.000 1.223 119 E CA 0.726 57.217 56.400 0.152 0.000 0.704 119 E CB -1.087 28.727 29.700 0.190 0.000 1.194 119 E HN 0.270 nan 8.360 nan 0.000 0.375 120 P HA 0.358 nan 4.420 nan 0.000 0.279 120 P C -0.531 176.585 177.300 -0.307 0.000 1.276 120 P CA -0.204 62.865 63.100 -0.051 0.000 0.801 120 P CB 0.736 32.360 31.700 -0.127 0.000 1.127 121 Y N -3.426 116.389 120.300 -0.809 0.000 2.895 121 Y HA 0.657 5.208 4.550 0.002 0.000 0.339 121 Y C -1.863 173.555 175.900 -0.804 0.000 1.363 121 Y CA -1.289 56.041 58.100 -1.284 0.000 1.085 121 Y CB 0.067 38.173 38.460 -0.591 0.000 1.500 121 Y HN 0.132 nan 8.280 nan 0.000 0.442 122 V N 0.926 120.540 119.914 -0.500 0.000 2.789 122 V HA 0.812 4.934 4.120 0.002 0.000 0.311 122 V C -0.853 174.983 176.094 -0.430 0.000 1.073 122 V CA -0.397 61.544 62.300 -0.598 0.000 0.921 122 V CB 1.620 32.688 31.823 -1.259 0.000 1.009 122 V HN 0.898 nan 8.190 nan 0.000 0.426 123 S N 1.857 117.423 115.700 -0.224 0.000 2.533 123 S HA 0.622 5.094 4.470 0.002 0.000 0.271 123 S C -1.002 173.663 174.600 0.108 0.000 1.143 123 S CA -0.362 57.797 58.200 -0.068 0.000 0.891 123 S CB 1.341 64.315 63.200 -0.376 0.000 1.105 123 S HN 0.845 nan 8.310 nan 0.000 0.468 124 c N 3.015 121.749 118.600 0.223 0.000 2.397 124 c HA 0.773 5.345 4.570 0.002 0.000 0.343 124 c C -0.089 174.003 174.090 0.003 0.000 1.188 124 c CA -0.651 55.799 56.329 0.202 0.000 1.992 124 c CB 0.875 43.610 42.510 0.374 0.000 2.358 124 c HN 0.870 nan 8.230 nan 0.000 0.518 125 D N 1.073 121.317 120.400 -0.259 0.000 2.442 125 D HA 0.376 5.018 4.640 0.002 0.000 0.254 125 D C -1.799 173.893 176.300 -1.014 0.000 1.069 125 D CA -1.700 51.825 54.000 -0.791 0.000 1.017 125 D CB 0.673 41.196 40.800 -0.463 0.000 1.172 125 D HN 0.130 nan 8.370 nan 0.000 0.561 126 P HA -0.074 nan 4.420 nan 0.000 0.221 126 P C 0.275 177.354 177.300 -0.368 0.000 1.145 126 P CA 1.170 63.622 63.100 -1.081 0.000 0.795 126 P CB 0.247 31.377 31.700 -0.950 0.000 0.775 127 D N -2.633 117.578 120.400 -0.315 0.000 2.469 127 D HA 0.101 4.742 4.640 0.002 0.000 0.213 127 D C 0.238 176.477 176.300 -0.101 0.000 1.135 127 D CA 0.115 54.027 54.000 -0.146 0.000 0.834 127 D CB 0.473 41.196 40.800 -0.128 0.000 1.009 127 D HN 0.156 nan 8.370 nan 0.000 0.507 128 E N -0.631 119.500 120.200 -0.116 0.000 2.380 128 E HA 0.397 4.749 4.350 0.002 0.000 0.281 128 E C -1.828 174.749 176.600 -0.039 0.000 0.999 128 E CA -0.737 55.619 56.400 -0.073 0.000 0.800 128 E CB 1.996 31.638 29.700 -0.097 0.000 1.228 128 E HN 0.028 nan 8.360 nan 0.000 0.436 129 c N 2.590 121.185 118.600 -0.008 0.000 2.417 129 c HA 0.700 5.271 4.570 0.002 0.000 0.324 129 c C -0.199 173.838 174.090 -0.090 0.000 1.240 129 c CA -0.533 55.824 56.329 0.045 0.000 1.632 129 c CB 0.596 43.237 42.510 0.217 0.000 2.241 129 c HN 0.643 nan 8.230 nan 0.000 0.499 130 R N 1.133 121.587 120.500 -0.078 0.000 2.867 130 R HA 0.661 5.002 4.340 0.002 0.000 0.268 130 R C -1.361 174.793 176.300 -0.243 0.000 1.014 130 R CA -0.652 55.280 56.100 -0.280 0.000 0.946 130 R CB 1.383 31.476 30.300 -0.345 0.000 1.208 130 R HN 0.439 nan 8.270 nan 0.000 0.477 131 F N 1.046 120.455 119.950 -0.902 0.000 2.379 131 F HA 0.423 4.951 4.527 0.002 0.000 0.332 131 F C -0.101 174.705 175.800 -1.656 0.000 1.096 131 F CA -0.812 56.467 58.000 -1.201 0.000 1.105 131 F CB 0.585 38.672 39.000 -1.522 0.000 1.189 131 F HN 0.298 nan 8.300 nan 0.000 0.515 132 Y N 0.002 119.612 120.300 -1.150 0.000 2.576 132 Y HA 0.747 5.298 4.550 0.002 0.000 0.346 132 Y C -0.141 175.398 175.900 -0.601 0.000 1.018 132 Y CA -1.179 56.345 58.100 -0.961 0.000 1.050 132 Y CB 2.071 39.647 38.460 -1.473 0.000 1.280 132 Y HN 0.715 nan 8.280 nan 0.000 0.474 133 A N 0.941 123.750 122.820 -0.018 0.000 2.522 133 A HA 0.626 4.947 4.320 0.002 0.000 0.291 133 A C -2.407 175.267 177.584 0.149 0.000 1.039 133 A CA -0.893 51.231 52.037 0.145 0.000 0.643 133 A CB 0.779 19.957 19.000 0.297 0.000 1.310 133 A HN 0.631 nan 8.150 nan 0.000 0.436 134 L N 2.106 123.408 121.223 0.133 0.000 2.259 134 L HA 0.459 4.800 4.340 0.002 0.000 0.288 134 L C 0.916 177.819 176.870 0.055 0.000 1.051 134 L CA -0.369 54.534 54.840 0.105 0.000 0.824 134 L CB 1.305 43.445 42.059 0.134 0.000 1.206 134 L HN 0.778 nan 8.230 nan 0.000 0.429 135 S N 2.083 117.796 115.700 0.022 0.000 2.584 135 S HA 0.082 4.554 4.470 0.002 0.000 0.270 135 S C 0.764 175.370 174.600 0.011 0.000 1.346 135 S CA -0.259 57.925 58.200 -0.027 0.000 1.018 135 S CB 0.924 64.089 63.200 -0.059 0.000 0.899 135 S HN 0.617 nan 8.310 nan 0.000 0.542 136 Q N 1.671 121.470 119.800 -0.002 0.000 2.247 136 Q HA 0.194 4.535 4.340 0.002 0.000 0.204 136 Q C 1.083 177.120 176.000 0.062 0.000 0.872 136 Q CA 0.605 56.437 55.803 0.049 0.000 0.951 136 Q CB 0.458 29.221 28.738 0.040 0.000 1.099 136 Q HN 1.176 nan 8.270 nan 0.000 0.501 137 G N 1.861 110.668 108.800 0.012 0.000 2.272 137 G HA2 -0.251 3.711 3.960 0.002 0.000 0.280 137 G HA3 -0.251 3.711 3.960 0.002 0.000 0.280 137 G C 0.049 174.908 174.900 -0.068 0.000 1.067 137 G CA 1.031 46.127 45.100 -0.007 0.000 0.902 137 G HN 0.354 nan 8.290 nan 0.000 0.500 138 T N -1.357 113.151 114.554 -0.077 0.000 2.827 138 T HA 0.658 5.009 4.350 0.002 0.000 0.328 138 T C 0.296 174.932 174.700 -0.106 0.000 1.598 138 T CA 0.829 62.885 62.100 -0.074 0.000 1.043 138 T CB 0.950 69.817 68.868 -0.002 0.000 1.447 138 T HN 1.307 nan 8.240 nan 0.000 0.491 139 T N 1.390 115.882 114.554 -0.104 0.000 2.849 139 T HA 0.506 4.858 4.350 0.002 0.000 0.284 139 T C 1.910 176.513 174.700 -0.163 0.000 1.004 139 T CA -0.694 61.318 62.100 -0.146 0.000 1.021 139 T CB 0.423 69.218 68.868 -0.122 0.000 1.013 139 T HN 0.542 nan 8.240 nan 0.000 0.527 140 I N -0.013 120.410 120.570 -0.245 0.000 2.315 140 I HA -0.075 4.097 4.170 0.002 0.000 0.248 140 I C 2.743 178.705 176.117 -0.257 0.000 1.117 140 I CA 0.807 61.847 61.300 -0.433 0.000 1.404 140 I CB -0.344 37.298 38.000 -0.598 0.000 1.071 140 I HN 0.463 nan 8.210 nan 0.000 0.419 141 R N 1.401 121.861 120.500 -0.067 0.000 2.240 141 R HA 0.155 4.496 4.340 0.002 0.000 0.203 141 R C 0.986 177.308 176.300 0.037 0.000 1.011 141 R CA 0.178 56.308 56.100 0.051 0.000 1.007 141 R CB -0.680 29.648 30.300 0.047 0.000 0.911 141 R HN 0.316 nan 8.270 nan 0.000 0.468 142 G N 0.690 109.490 108.800 0.000 0.000 2.544 142 G HA2 -0.011 3.950 3.960 0.002 0.000 0.242 142 G HA3 -0.011 3.950 3.960 0.002 0.000 0.242 142 G C 0.513 175.422 174.900 0.016 0.000 1.247 142 G CA -0.412 44.698 45.100 0.017 0.000 0.840 142 G HN 0.101 nan 8.290 nan 0.000 0.578 143 K N 0.063 120.434 120.400 -0.048 0.000 2.280 143 K HA -0.088 4.233 4.320 0.002 0.000 0.202 143 K C 1.563 178.058 176.600 -0.175 0.000 1.047 143 K CA 0.874 57.084 56.287 -0.129 0.000 0.942 143 K CB -0.016 32.348 32.500 -0.225 0.000 0.739 143 K HN 0.581 nan 8.250 nan 0.000 0.457 144 H N -0.045 119.008 119.070 -0.029 0.000 2.556 144 H HA 0.012 4.570 4.556 0.002 0.000 0.268 144 H C 2.009 177.337 175.328 -0.001 0.000 0.996 144 H CA 1.028 57.053 56.048 -0.038 0.000 1.157 144 H CB 0.164 29.880 29.762 -0.078 0.000 1.355 144 H HN 0.251 nan 8.280 nan 0.000 0.597 145 S N 0.391 116.155 115.700 0.107 0.000 2.481 145 S HA -0.122 4.349 4.470 0.002 0.000 0.231 145 S C 1.125 175.846 174.600 0.202 0.000 0.996 145 S CA -0.076 58.199 58.200 0.125 0.000 0.942 145 S CB -0.263 62.982 63.200 0.074 0.000 0.768 145 S HN 0.189 nan 8.310 nan 0.000 0.520 146 N N 2.133 120.919 118.700 0.144 0.000 2.438 146 N HA 0.327 5.069 4.740 0.002 0.000 0.267 146 N C 0.985 176.551 175.510 0.094 0.000 1.222 146 N CA 1.252 54.375 53.050 0.121 0.000 0.930 146 N CB 0.015 38.453 38.487 -0.081 0.000 1.083 146 N HN 0.544 nan 8.380 nan 0.000 0.476 147 G N 2.085 110.956 108.800 0.118 0.000 2.184 147 G HA2 -0.281 3.681 3.960 0.002 0.000 0.206 147 G HA3 -0.281 3.681 3.960 0.002 0.000 0.206 147 G C 0.769 175.624 174.900 -0.076 0.000 0.995 147 G CA 0.429 45.531 45.100 0.003 0.000 0.651 147 G HN 0.725 nan 8.290 nan 0.000 0.511 148 T N -0.710 113.866 114.554 0.037 0.000 3.228 148 T HA 0.216 4.567 4.350 0.002 0.000 0.261 148 T C 2.114 176.802 174.700 -0.019 0.000 1.171 148 T CA 0.963 63.089 62.100 0.044 0.000 1.056 148 T CB 0.062 68.985 68.868 0.092 0.000 0.938 148 T HN 0.640 nan 8.240 nan 0.000 0.539 149 I N 0.535 121.021 120.570 -0.140 0.000 2.676 149 I HA -0.047 4.124 4.170 0.002 0.000 0.259 149 I C 0.405 176.460 176.117 -0.103 0.000 1.194 149 I CA 0.416 61.627 61.300 -0.147 0.000 1.473 149 I CB -0.109 37.774 38.000 -0.196 0.000 1.096 149 I HN 0.260 nan 8.210 nan 0.000 0.443 150 H N 1.933 121.016 119.070 0.021 0.000 2.815 150 H HA 0.019 4.577 4.556 0.002 0.000 0.350 150 H C 0.607 175.922 175.328 -0.021 0.000 1.080 150 H CA 0.087 56.130 56.048 -0.007 0.000 1.433 150 H CB 0.644 30.408 29.762 0.004 0.000 1.432 150 H HN 0.270 nan 8.280 nan 0.000 0.592 151 D N 2.354 122.797 120.400 0.072 0.000 2.162 151 D HA -0.039 4.603 4.640 0.002 0.000 0.205 151 D C 0.182 176.439 176.300 -0.071 0.000 0.964 151 D CA 1.060 55.052 54.000 -0.013 0.000 0.847 151 D CB 0.584 41.342 40.800 -0.069 0.000 0.988 151 D HN 0.412 nan 8.370 nan 0.000 0.480 152 R N 0.710 121.080 120.500 -0.217 0.000 2.358 152 R HA 0.358 4.700 4.340 0.002 0.000 0.309 152 R C -0.494 175.682 176.300 -0.208 0.000 1.026 152 R CA -0.266 55.577 56.100 -0.429 0.000 0.909 152 R CB 1.820 31.415 30.300 -1.175 0.000 1.153 152 R HN -0.008 nan 8.270 nan 0.000 0.515 153 S N 1.107 116.795 115.700 -0.020 0.000 2.704 153 S HA 0.221 4.692 4.470 0.002 0.000 0.296 153 S C 0.343 174.835 174.600 -0.181 0.000 1.138 153 S CA -0.969 57.152 58.200 -0.132 0.000 0.875 153 S CB 1.946 65.075 63.200 -0.118 0.000 1.151 153 S HN 0.448 nan 8.310 nan 0.000 0.500 154 Q N -0.481 118.969 119.800 -0.584 0.000 2.444 154 Q HA 0.230 4.571 4.340 0.002 0.000 0.206 154 Q C -0.176 175.521 176.000 -0.506 0.000 0.948 154 Q CA 0.776 56.285 55.803 -0.491 0.000 0.946 154 Q CB -0.429 28.038 28.738 -0.451 0.000 1.027 154 Q HN 0.764 nan 8.270 nan 0.000 0.513 155 Y N -0.661 119.676 120.300 0.061 0.000 2.458 155 Y HA 0.281 4.832 4.550 0.002 0.000 0.256 155 Y C 0.386 176.300 175.900 0.023 0.000 1.159 155 Y CA -0.503 57.610 58.100 0.021 0.000 1.261 155 Y CB 0.142 38.599 38.460 -0.004 0.000 1.119 155 Y HN -0.103 nan 8.280 nan 0.000 0.524 156 R N 1.048 121.601 120.500 0.088 0.000 2.532 156 R HA 0.793 5.134 4.340 0.002 0.000 0.272 156 R C -0.503 175.823 176.300 0.044 0.000 1.032 156 R CA -0.438 55.716 56.100 0.089 0.000 1.089 156 R CB 1.201 31.585 30.300 0.140 0.000 1.098 156 R HN 0.134 nan 8.270 nan 0.000 0.526 157 A N 1.461 124.297 122.820 0.027 0.000 2.605 157 A HA 0.327 4.649 4.320 0.002 0.000 0.294 157 A C -1.723 175.856 177.584 -0.007 0.000 1.062 157 A CA -0.776 51.251 52.037 -0.017 0.000 0.682 157 A CB 1.299 20.274 19.000 -0.041 0.000 1.278 157 A HN 0.531 nan 8.150 nan 0.000 0.410 158 L N 2.890 124.095 121.223 -0.030 0.000 2.319 158 L HA 0.741 5.082 4.340 0.002 0.000 0.280 158 L C -0.252 176.600 176.870 -0.028 0.000 1.099 158 L CA 0.147 54.993 54.840 0.011 0.000 0.828 158 L CB 0.110 42.185 42.059 0.027 0.000 1.150 158 L HN 0.608 nan 8.230 nan 0.000 0.442 159 I N 1.901 122.476 120.570 0.009 0.000 2.785 159 I HA 0.868 5.040 4.170 0.002 0.000 0.302 159 I C -0.488 175.592 176.117 -0.061 0.000 1.069 159 I CA -0.597 60.698 61.300 -0.008 0.000 1.045 159 I CB 2.224 40.245 38.000 0.033 0.000 1.236 159 I HN 0.657 nan 8.210 nan 0.000 0.429 160 S N 2.660 118.244 115.700 -0.195 0.000 2.599 160 S HA 0.894 5.365 4.470 0.002 0.000 0.287 160 S C -1.349 173.178 174.600 -0.121 0.000 1.105 160 S CA -0.580 57.250 58.200 -0.617 0.000 0.899 160 S CB 1.636 64.077 63.200 -1.266 0.000 1.100 160 S HN 1.083 nan 8.310 nan 0.000 0.482 161 W N -1.301 119.762 121.300 -0.395 0.000 3.066 161 W HA 0.707 5.369 4.660 0.003 0.000 0.330 161 W C -3.648 172.714 176.519 -0.263 0.000 1.253 161 W CA -2.110 55.079 57.345 -0.260 0.000 1.187 161 W CB -0.346 29.001 29.460 -0.189 0.000 1.434 161 W HN 0.515 nan 8.180 nan 0.000 0.572 162 P HA 0.041 nan 4.420 nan 0.000 0.266 162 P C -0.153 176.873 177.300 -0.457 0.000 1.195 162 P CA -0.008 62.944 63.100 -0.247 0.000 0.768 162 P CB 0.514 32.142 31.700 -0.119 0.000 0.838 163 L N 3.552 124.410 121.223 -0.608 0.000 2.640 163 L HA -0.110 4.232 4.340 0.002 0.000 0.280 163 L C 0.775 177.134 176.870 -0.852 0.000 1.229 163 L CA 1.545 55.778 54.840 -1.013 0.000 0.919 163 L CB -0.798 40.838 42.059 -0.706 0.000 1.168 163 L HN 0.545 nan 8.230 nan 0.000 0.496 164 S N 0.985 115.944 115.700 -1.236 0.000 2.929 164 S HA -0.204 4.267 4.470 0.002 0.000 0.271 164 S C 0.693 175.255 174.600 -0.063 0.000 1.295 164 S CA 1.193 59.155 58.200 -0.397 0.000 1.277 164 S CB -1.292 61.747 63.200 -0.268 0.000 1.557 164 S HN 0.766 nan 8.310 nan 0.000 0.666 165 S N 2.370 118.059 115.700 -0.019 0.000 2.652 165 S HA 0.549 5.021 4.470 0.002 0.000 0.270 165 S C -2.123 172.658 174.600 0.302 0.000 1.243 165 S CA -0.962 57.319 58.200 0.133 0.000 0.999 165 S CB 0.939 64.220 63.200 0.135 0.000 0.973 165 S HN 0.272 nan 8.310 nan 0.000 0.544 166 P HA 0.309 nan 4.420 nan 0.000 0.282 166 P C -2.871 174.046 177.300 -0.638 0.000 1.259 166 P CA -2.359 60.682 63.100 -0.099 0.000 0.826 166 P CB -0.040 31.602 31.700 -0.096 0.000 1.064 167 P HA 0.029 nan 4.420 nan 0.000 0.268 167 P C 0.143 177.001 177.300 -0.737 0.000 1.485 167 P CA 0.454 62.613 63.100 -1.568 0.000 1.102 167 P CB -0.629 29.919 31.700 -1.921 0.000 1.501 168 T N -1.105 113.139 114.554 -0.516 0.000 2.927 168 T HA 0.187 4.538 4.350 0.002 0.000 0.281 168 T C 1.127 175.568 174.700 -0.432 0.000 0.998 168 T CA -0.716 61.148 62.100 -0.395 0.000 1.019 168 T CB 0.697 69.410 68.868 -0.258 0.000 1.061 168 T HN -0.035 nan 8.240 nan 0.000 0.518 169 V N 2.991 122.545 119.914 -0.599 0.000 3.494 169 V HA -0.121 4.000 4.120 0.002 0.000 0.272 169 V C 2.166 177.943 176.094 -0.528 0.000 1.233 169 V CA 1.268 63.187 62.300 -0.635 0.000 1.205 169 V CB -2.827 28.485 31.823 -0.852 0.000 0.958 169 V HN 1.068 nan 8.190 nan 0.000 0.495 170 N N -0.406 118.295 118.700 0.003 0.000 2.575 170 N HA -0.237 4.504 4.740 0.002 0.000 0.218 170 N C 0.516 176.024 175.510 -0.003 0.000 1.033 170 N CA 0.839 53.895 53.050 0.009 0.000 0.972 170 N CB -0.335 38.164 38.487 0.020 0.000 1.012 170 N HN 0.505 nan 8.380 nan 0.000 0.501 171 S N 0.287 115.948 115.700 -0.066 0.000 2.513 171 S HA 0.166 4.637 4.470 0.002 0.000 0.276 171 S C -0.036 174.540 174.600 -0.040 0.000 1.254 171 S CA -0.855 57.321 58.200 -0.040 0.000 1.053 171 S CB 1.553 64.662 63.200 -0.152 0.000 0.958 171 S HN 0.286 nan 8.310 nan 0.000 0.491 172 R N 2.882 123.363 120.500 -0.032 0.000 2.338 172 R HA 0.414 4.755 4.340 0.002 0.000 0.317 172 R C -1.260 174.983 176.300 -0.096 0.000 0.968 172 R CA -0.463 55.595 56.100 -0.071 0.000 0.849 172 R CB 0.676 30.924 30.300 -0.088 0.000 1.128 172 R HN 0.457 nan 8.270 nan 0.000 0.448 173 V N 5.334 125.184 119.914 -0.107 0.000 2.488 173 V HA 0.055 4.176 4.120 0.002 0.000 0.277 173 V C 0.971 176.939 176.094 -0.211 0.000 1.046 173 V CA -0.049 62.167 62.300 -0.139 0.000 0.986 173 V CB 1.436 33.180 31.823 -0.131 0.000 0.989 173 V HN 0.844 nan 8.190 nan 0.000 0.475 174 E N 2.659 122.717 120.200 -0.237 0.000 2.166 174 E HA 0.101 4.453 4.350 0.002 0.000 0.192 174 E C 0.450 176.638 176.600 -0.686 0.000 0.967 174 E CA 0.903 57.107 56.400 -0.326 0.000 0.840 174 E CB 0.459 30.069 29.700 -0.151 0.000 0.795 174 E HN 0.927 nan 8.360 nan 0.000 0.470 175 c N -1.082 117.181 118.600 -0.562 0.000 3.176 175 c HA 0.492 5.063 4.570 0.002 0.000 0.343 175 c C -1.024 172.898 174.090 -0.280 0.000 1.332 175 c CA -1.375 54.557 56.329 -0.662 0.000 1.200 175 c CB 0.516 42.518 42.510 -0.847 0.000 1.440 175 c HN 0.013 nan 8.230 nan 0.000 0.458 176 I N 2.425 122.897 120.570 -0.164 0.000 2.331 176 I HA 0.785 4.956 4.170 0.002 0.000 0.292 176 I C 0.820 176.867 176.117 -0.117 0.000 0.998 176 I CA 1.075 62.321 61.300 -0.090 0.000 1.267 176 I CB 0.497 38.477 38.000 -0.033 0.000 1.386 176 I HN 1.464 nan 8.210 nan 0.000 0.476 177 G N 6.461 115.185 108.800 -0.126 0.000 2.320 177 G HA2 0.140 4.101 3.960 0.002 0.000 0.297 177 G HA3 0.140 4.101 3.960 0.002 0.000 0.297 177 G C -0.936 173.906 174.900 -0.096 0.000 1.344 177 G CA -0.667 44.275 45.100 -0.264 0.000 0.851 177 G HN 0.635 nan 8.290 nan 0.000 0.567 178 W N -0.076 121.228 121.300 0.006 0.000 2.846 178 W HA 0.628 5.289 4.660 0.003 0.000 0.391 178 W C 0.055 176.595 176.519 0.035 0.000 1.011 178 W CA 0.023 57.376 57.345 0.014 0.000 1.832 178 W CB 0.397 29.855 29.460 -0.002 0.000 1.151 178 W HN 0.887 nan 8.180 nan 0.000 0.582 179 S N 1.669 117.496 115.700 0.212 0.000 2.548 179 S HA 0.549 5.020 4.470 0.002 0.000 0.278 179 S C -0.733 173.891 174.600 0.039 0.000 1.150 179 S CA 0.053 58.371 58.200 0.196 0.000 0.907 179 S CB 1.424 64.802 63.200 0.296 0.000 1.108 179 S HN 0.278 nan 8.310 nan 0.000 0.459 180 S N 2.147 117.877 115.700 0.051 0.000 2.643 180 S HA 0.880 5.351 4.470 0.002 0.000 0.270 180 S C -0.783 173.775 174.600 -0.070 0.000 1.166 180 S CA -0.325 57.884 58.200 0.014 0.000 0.815 180 S CB 1.536 64.796 63.200 0.102 0.000 1.139 180 S HN 1.076 nan 8.310 nan 0.000 0.472 181 T N -0.259 114.248 114.554 -0.078 0.000 2.802 181 T HA 0.771 5.122 4.350 0.002 0.000 0.311 181 T C -1.775 172.896 174.700 -0.049 0.000 1.405 181 T CA -0.027 61.959 62.100 -0.189 0.000 1.016 181 T CB 1.472 70.189 68.868 -0.251 0.000 1.352 181 T HN 1.465 nan 8.240 nan 0.000 0.498 182 S N 0.208 115.872 115.700 -0.060 0.000 2.556 182 S HA 0.690 5.161 4.470 0.002 0.000 0.280 182 S C -1.523 173.061 174.600 -0.027 0.000 1.141 182 S CA -0.299 57.890 58.200 -0.019 0.000 0.883 182 S CB 0.152 63.335 63.200 -0.029 0.000 1.103 182 S HN 1.485 nan 8.310 nan 0.000 0.453 183 c N 2.870 121.490 118.600 0.033 0.000 3.241 183 c HA 0.668 5.240 4.570 0.002 0.000 0.348 183 c C -1.031 173.171 174.090 0.187 0.000 1.180 183 c CA -0.882 55.517 56.329 0.116 0.000 1.273 183 c CB 0.851 43.438 42.510 0.128 0.000 1.620 183 c HN 0.995 nan 8.230 nan 0.000 0.510 184 H N 1.695 120.877 119.070 0.188 0.000 2.473 184 H HA 0.336 4.893 4.556 0.002 0.000 0.327 184 H C 0.058 175.608 175.328 0.369 0.000 1.105 184 H CA 0.748 56.900 56.048 0.173 0.000 1.280 184 H CB 1.932 31.659 29.762 -0.058 0.000 1.450 184 H HN 0.958 nan 8.280 nan 0.000 0.492 185 D N 2.010 122.619 120.400 0.348 0.000 2.349 185 D HA 0.126 4.768 4.640 0.002 0.000 0.214 185 D C 1.433 178.169 176.300 0.726 0.000 1.063 185 D CA 0.631 54.937 54.000 0.511 0.000 0.847 185 D CB 0.607 41.652 40.800 0.408 0.000 0.933 185 D HN 0.835 nan 8.370 nan 0.000 0.513 186 G N 0.357 109.682 108.800 0.875 0.000 2.436 186 G HA2 -0.283 3.678 3.960 0.002 0.000 0.204 186 G HA3 -0.283 3.678 3.960 0.002 0.000 0.204 186 G C 1.210 176.391 174.900 0.469 0.000 1.026 186 G CA 0.142 45.693 45.100 0.752 0.000 0.658 186 G HN 0.353 nan 8.290 nan 0.000 0.499 187 K N -0.534 120.063 120.400 0.328 0.000 2.190 187 K HA 0.415 4.736 4.320 0.002 0.000 0.202 187 K C 0.894 177.486 176.600 -0.013 0.000 1.045 187 K CA 1.321 57.678 56.287 0.116 0.000 0.976 187 K CB 0.609 33.100 32.500 -0.015 0.000 0.849 187 K HN 0.308 nan 8.250 nan 0.000 0.468 188 T N -0.696 113.643 114.554 -0.359 0.000 2.711 188 T HA 0.282 4.634 4.350 0.002 0.000 0.302 188 T C -1.863 172.231 174.700 -1.010 0.000 1.373 188 T CA -0.819 60.839 62.100 -0.737 0.000 1.000 188 T CB 1.548 70.083 68.868 -0.555 0.000 1.483 188 T HN 0.089 nan 8.240 nan 0.000 0.499 189 R N 1.754 121.845 120.500 -0.682 0.000 2.474 189 R HA 0.710 5.051 4.340 0.002 0.000 0.295 189 R C -0.563 175.659 176.300 -0.131 0.000 0.980 189 R CA -0.649 55.263 56.100 -0.313 0.000 0.934 189 R CB 1.149 31.404 30.300 -0.075 0.000 1.101 189 R HN 0.702 nan 8.270 nan 0.000 0.469 190 M N 3.102 122.739 119.600 0.061 0.000 2.227 190 M HA 0.349 4.830 4.480 0.002 0.000 0.335 190 M C -1.481 174.868 176.300 0.081 0.000 1.053 190 M CA -0.192 55.205 55.300 0.162 0.000 0.973 190 M CB 1.881 34.597 32.600 0.194 0.000 1.623 190 M HN 0.591 nan 8.290 nan 0.000 0.434 191 S N 5.571 121.334 115.700 0.106 0.000 2.521 191 S HA 0.710 5.182 4.470 0.002 0.000 0.295 191 S C -0.884 173.761 174.600 0.075 0.000 1.098 191 S CA -0.677 57.558 58.200 0.059 0.000 0.999 191 S CB 1.563 64.770 63.200 0.013 0.000 1.034 191 S HN 0.712 nan 8.310 nan 0.000 0.483 192 I N 1.881 122.463 120.570 0.020 0.000 2.466 192 I HA 0.456 4.627 4.170 0.002 0.000 0.289 192 I C -0.941 175.185 176.117 0.015 0.000 1.026 192 I CA -0.435 60.886 61.300 0.036 0.000 1.078 192 I CB 1.595 39.582 38.000 -0.023 0.000 1.249 192 I HN 0.497 nan 8.210 nan 0.000 0.429 193 c N 6.740 125.356 118.600 0.027 0.000 2.498 193 c HA 0.636 5.208 4.570 0.002 0.000 0.316 193 c C -0.032 173.978 174.090 -0.133 0.000 1.209 193 c CA -0.610 55.680 56.329 -0.065 0.000 1.518 193 c CB 1.349 43.802 42.510 -0.095 0.000 2.147 193 c HN 0.553 nan 8.230 nan 0.000 0.483 194 I N 3.177 123.562 120.570 -0.308 0.000 2.441 194 I HA 0.609 4.780 4.170 0.002 0.000 0.295 194 I C 0.292 175.751 176.117 -1.096 0.000 0.994 194 I CA 0.415 61.395 61.300 -0.533 0.000 1.144 194 I CB 1.736 39.439 38.000 -0.494 0.000 1.314 194 I HN 0.834 nan 8.210 nan 0.000 0.445 195 S N 3.736 118.896 115.700 -0.900 0.000 2.685 195 S HA 1.020 5.491 4.470 0.002 0.000 0.282 195 S C -0.431 173.989 174.600 -0.300 0.000 1.159 195 S CA -0.260 57.361 58.200 -0.965 0.000 0.833 195 S CB 2.229 65.156 63.200 -0.455 0.000 1.151 195 S HN 1.330 nan 8.310 nan 0.000 0.485 196 G N 0.267 109.165 108.800 0.164 0.000 2.355 196 G HA2 0.267 4.228 3.960 0.002 0.000 0.619 196 G HA3 0.267 4.228 3.960 0.002 0.000 0.619 196 G C -3.516 171.615 174.900 0.386 0.000 1.337 196 G CA -0.368 44.871 45.100 0.232 0.000 0.993 196 G HN 0.771 nan 8.290 nan 0.000 0.599 197 P HA 0.236 nan 4.420 nan 0.000 0.274 197 P C 0.551 177.897 177.300 0.076 0.000 1.246 197 P CA -0.358 62.792 63.100 0.084 0.000 0.795 197 P CB 0.679 32.399 31.700 0.033 0.000 1.006 198 N N 1.333 120.017 118.700 -0.027 0.000 2.091 198 N HA -0.196 4.545 4.740 0.002 0.000 0.193 198 N C 1.134 176.634 175.510 -0.018 0.000 1.021 198 N CA 1.760 54.777 53.050 -0.055 0.000 0.862 198 N CB -0.940 37.487 38.487 -0.100 0.000 1.018 198 N HN 0.584 nan 8.380 nan 0.000 0.429 199 N N -0.838 117.854 118.700 -0.013 0.000 2.268 199 N HA 0.047 4.788 4.740 0.002 0.000 0.204 199 N C -0.335 175.170 175.510 -0.007 0.000 1.124 199 N CA 0.117 53.157 53.050 -0.017 0.000 0.838 199 N CB 0.099 38.575 38.487 -0.018 0.000 0.994 199 N HN -0.044 nan 8.380 nan 0.000 0.489 200 N N -0.302 118.407 118.700 0.014 0.000 2.550 200 N HA 0.263 5.005 4.740 0.002 0.000 0.277 200 N C -1.183 174.342 175.510 0.025 0.000 1.595 200 N CA -0.156 52.900 53.050 0.010 0.000 0.888 200 N CB 0.900 39.394 38.487 0.012 0.000 1.424 200 N HN 0.357 nan 8.380 nan 0.000 0.501 201 A N 0.422 123.268 122.820 0.043 0.000 2.313 201 A HA 0.742 5.064 4.320 0.002 0.000 0.261 201 A C 0.317 177.859 177.584 -0.069 0.000 1.090 201 A CA -0.017 52.047 52.037 0.044 0.000 0.807 201 A CB 0.363 19.473 19.000 0.183 0.000 1.055 201 A HN 0.339 nan 8.150 nan 0.000 0.492 202 S N -0.907 114.718 115.700 -0.126 0.000 2.533 202 S HA 0.725 5.196 4.470 0.002 0.000 0.271 202 S C -0.625 173.881 174.600 -0.157 0.000 1.143 202 S CA -0.126 57.998 58.200 -0.127 0.000 0.891 202 S CB 1.317 64.469 63.200 -0.078 0.000 1.105 202 S HN 1.941 nan 8.310 nan 0.000 0.468 203 A N 1.365 124.107 122.820 -0.130 0.000 2.301 203 A HA 0.825 5.146 4.320 0.002 0.000 0.312 203 A C -0.117 177.446 177.584 -0.036 0.000 1.182 203 A CA -0.759 51.232 52.037 -0.076 0.000 0.826 203 A CB 1.001 19.984 19.000 -0.029 0.000 1.134 203 A HN 1.926 nan 8.150 nan 0.000 0.501 204 V N 3.384 123.311 119.914 0.022 0.000 2.444 204 V HA 0.690 4.811 4.120 0.002 0.000 0.294 204 V C -1.170 175.006 176.094 0.135 0.000 1.022 204 V CA -0.664 61.663 62.300 0.045 0.000 0.850 204 V CB 0.977 32.819 31.823 0.033 0.000 0.992 204 V HN 0.623 nan 8.190 nan 0.000 0.426 205 I N 7.547 128.130 120.570 0.021 0.000 2.315 205 I HA 0.474 4.645 4.170 0.002 0.000 0.291 205 I C -0.501 175.631 176.117 0.025 0.000 1.006 205 I CA 0.153 61.458 61.300 0.007 0.000 1.265 205 I CB 1.007 38.896 38.000 -0.184 0.000 1.387 205 I HN 0.633 nan 8.210 nan 0.000 0.475 206 W N 6.944 128.226 121.300 -0.029 0.000 2.520 206 W HA 0.528 5.189 4.660 0.002 0.000 0.323 206 W C -0.745 175.829 176.519 0.092 0.000 1.062 206 W CA -0.577 56.783 57.345 0.024 0.000 1.215 206 W CB 0.930 30.392 29.460 0.003 0.000 1.340 206 W HN 0.296 nan 8.180 nan 0.000 0.516 207 Y N 3.572 123.957 120.300 0.142 0.000 2.396 207 Y HA 0.246 4.797 4.550 0.002 0.000 0.332 207 Y C 0.358 176.310 175.900 0.086 0.000 1.034 207 Y CA -1.453 56.697 58.100 0.084 0.000 1.057 207 Y CB 1.209 39.695 38.460 0.043 0.000 1.220 207 Y HN 0.596 nan 8.280 nan 0.000 0.440 208 N N 4.016 122.490 118.700 -0.378 0.000 2.754 208 N HA -0.248 4.494 4.740 0.002 0.000 0.248 208 N C -0.270 175.235 175.510 -0.009 0.000 1.093 208 N CA 1.526 54.427 53.050 -0.249 0.000 0.699 208 N CB -0.692 37.657 38.487 -0.230 0.000 1.016 208 N HN 0.917 nan 8.380 nan 0.000 0.552 209 R N -2.577 117.982 120.500 0.098 0.000 3.770 209 R HA -0.246 4.096 4.340 0.002 0.000 0.305 209 R C -0.564 175.999 176.300 0.437 0.000 1.184 209 R CA 1.470 57.724 56.100 0.258 0.000 0.823 209 R CB -1.656 28.718 30.300 0.123 0.000 1.285 209 R HN 0.519 nan 8.270 nan 0.000 0.499 210 R N 0.457 121.143 120.500 0.310 0.000 2.686 210 R HA 0.366 4.707 4.340 0.002 0.000 0.283 210 R C -2.516 173.564 176.300 -0.367 0.000 0.978 210 R CA -2.089 54.013 56.100 0.004 0.000 0.897 210 R CB 2.223 32.519 30.300 -0.007 0.000 1.192 210 R HN -0.144 nan 8.270 nan 0.000 0.457 211 P HA 0.030 nan 4.420 nan 0.000 0.276 211 P C -0.080 176.956 177.300 -0.440 0.000 1.243 211 P CA 0.025 62.482 63.100 -1.073 0.000 0.768 211 P CB 1.392 32.413 31.700 -1.131 0.000 0.856 212 V N 2.514 122.259 119.914 -0.282 0.000 2.996 212 V HA 0.141 4.262 4.120 0.002 0.000 0.235 212 V C 0.931 176.976 176.094 -0.081 0.000 1.205 212 V CA 1.245 63.475 62.300 -0.118 0.000 1.225 212 V CB 0.116 31.926 31.823 -0.021 0.000 0.995 212 V HN 0.519 nan 8.190 nan 0.000 0.484 213 T N 0.571 115.084 114.554 -0.068 0.000 2.906 213 T HA 0.729 5.080 4.350 0.002 0.000 0.295 213 T C -1.342 173.341 174.700 -0.028 0.000 1.075 213 T CA -0.434 61.660 62.100 -0.010 0.000 1.005 213 T CB 2.651 71.572 68.868 0.088 0.000 1.136 213 T HN 0.225 nan 8.240 nan 0.000 0.498 214 E N 0.916 121.109 120.200 -0.012 0.000 2.314 214 E HA 0.652 5.004 4.350 0.002 0.000 0.272 214 E C -1.114 175.474 176.600 -0.021 0.000 0.884 214 E CA -0.507 55.876 56.400 -0.028 0.000 0.753 214 E CB 2.046 31.723 29.700 -0.039 0.000 1.213 214 E HN 0.469 nan 8.360 nan 0.000 0.432 215 I N 1.747 122.284 120.570 -0.056 0.000 2.447 215 I HA 0.335 4.506 4.170 0.002 0.000 0.287 215 I C -0.229 175.853 176.117 -0.059 0.000 1.023 215 I CA -0.750 60.506 61.300 -0.072 0.000 1.083 215 I CB 1.612 39.480 38.000 -0.219 0.000 1.245 215 I HN 0.404 nan 8.210 nan 0.000 0.434 216 N N 3.082 121.779 118.700 -0.006 0.000 2.515 216 N HA 0.142 4.884 4.740 0.002 0.000 0.279 216 N C -0.081 175.423 175.510 -0.009 0.000 1.164 216 N CA -0.210 52.832 53.050 -0.013 0.000 0.982 216 N CB 1.341 39.835 38.487 0.012 0.000 1.170 216 N HN 0.570 nan 8.380 nan 0.000 0.474 217 T N 1.605 116.098 114.554 -0.100 0.000 2.933 217 T HA -0.056 4.295 4.350 0.002 0.000 0.306 217 T C 0.878 175.536 174.700 -0.071 0.000 1.045 217 T CA 0.366 62.325 62.100 -0.235 0.000 1.143 217 T CB -0.003 68.757 68.868 -0.179 0.000 1.003 217 T HN 0.663 nan 8.240 nan 0.000 0.540 218 W N 3.441 124.689 121.300 -0.087 0.000 3.058 218 W HA 0.625 5.286 4.660 0.002 0.000 0.306 218 W C 1.188 177.683 176.519 -0.041 0.000 1.188 218 W CA 0.040 57.339 57.345 -0.078 0.000 1.651 218 W CB -0.053 29.325 29.460 -0.135 0.000 1.051 218 W HN 0.668 nan 8.180 nan 0.000 0.592 219 A N 1.015 123.756 122.820 -0.132 0.000 2.508 219 A HA 0.345 4.667 4.320 0.002 0.000 0.250 219 A C 1.231 178.772 177.584 -0.071 0.000 1.208 219 A CA -0.331 51.685 52.037 -0.035 0.000 0.960 219 A CB -0.131 18.848 19.000 -0.036 0.000 1.099 219 A HN 0.141 nan 8.150 nan 0.000 0.542 220 R N 0.051 120.485 120.500 -0.109 0.000 3.416 220 R HA -0.192 4.149 4.340 0.002 0.000 0.263 220 R C -0.420 175.837 176.300 -0.071 0.000 1.053 220 R CA 1.305 57.361 56.100 -0.074 0.000 0.705 220 R CB -2.856 27.426 30.300 -0.031 0.000 1.124 220 R HN 0.762 nan 8.270 nan 0.000 0.444 221 N N 0.385 119.025 118.700 -0.101 0.000 2.751 221 N HA 0.213 4.954 4.740 0.002 0.000 0.238 221 N C -0.335 175.129 175.510 -0.077 0.000 1.351 221 N CA -0.468 52.536 53.050 -0.076 0.000 0.751 221 N CB 0.539 38.988 38.487 -0.062 0.000 1.342 221 N HN 0.275 nan 8.380 nan 0.000 0.540 222 I N 1.489 122.032 120.570 -0.045 0.000 7.277 222 I HA -0.302 3.869 4.170 0.002 0.000 0.126 222 I C -0.156 175.998 176.117 0.061 0.000 1.720 222 I CA 0.158 61.466 61.300 0.013 0.000 2.268 222 I CB -0.873 37.077 38.000 -0.083 0.000 3.404 222 I HN 0.500 nan 8.210 nan 0.000 0.234 223 L N 6.671 127.907 121.223 0.023 0.000 2.540 223 L HA 0.276 4.617 4.340 0.002 0.000 0.276 223 L C 0.816 177.762 176.870 0.126 0.000 1.212 223 L CA 0.782 55.537 54.840 -0.141 0.000 0.893 223 L CB 0.212 42.084 42.059 -0.311 0.000 1.138 223 L HN 0.542 nan 8.230 nan 0.000 0.491 224 R N 2.475 123.051 120.500 0.128 0.000 2.764 224 R HA 0.749 5.091 4.340 0.002 0.000 0.270 224 R C -0.909 175.479 176.300 0.147 0.000 1.014 224 R CA -0.766 55.460 56.100 0.211 0.000 0.904 224 R CB 1.441 31.871 30.300 0.218 0.000 1.236 224 R HN 0.567 nan 8.270 nan 0.000 0.466 225 T N -1.410 113.170 114.554 0.044 0.000 2.591 225 T HA 0.159 4.510 4.350 0.002 0.000 0.274 225 T C 0.622 175.246 174.700 -0.127 0.000 0.945 225 T CA -0.404 61.600 62.100 -0.160 0.000 1.087 225 T CB 1.510 70.073 68.868 -0.508 0.000 1.416 225 T HN 0.657 nan 8.240 nan 0.000 0.514 226 Q N 0.162 119.829 119.800 -0.222 0.000 2.096 226 Q HA -0.134 4.207 4.340 0.002 0.000 0.208 226 Q C -0.024 175.888 176.000 -0.146 0.000 0.993 226 Q CA 1.868 57.561 55.803 -0.183 0.000 0.862 226 Q CB -0.045 28.553 28.738 -0.234 0.000 0.915 226 Q HN 0.629 nan 8.270 nan 0.000 0.416 227 E N -0.852 119.237 120.200 -0.185 0.000 3.547 227 E HA -0.144 4.207 4.350 0.002 0.000 0.309 227 E C -0.503 175.843 176.600 -0.424 0.000 0.855 227 E CA 1.148 57.471 56.400 -0.129 0.000 1.122 227 E CB -2.016 27.768 29.700 0.139 0.000 1.569 227 E HN 0.479 nan 8.360 nan 0.000 0.429 228 S N -1.321 113.944 115.700 -0.726 0.000 2.643 228 S HA 0.503 4.974 4.470 0.002 0.000 0.270 228 S C -0.328 173.813 174.600 -0.766 0.000 1.166 228 S CA -0.552 57.129 58.200 -0.866 0.000 0.815 228 S CB 2.136 65.279 63.200 -0.095 0.000 1.139 228 S HN 0.212 nan 8.310 nan 0.000 0.472 229 E N 0.074 120.056 120.200 -0.364 0.000 2.398 229 E HA 0.412 4.764 4.350 0.002 0.000 0.263 229 E C 0.444 176.993 176.600 -0.085 0.000 1.046 229 E CA -0.815 55.497 56.400 -0.146 0.000 0.908 229 E CB 0.073 29.800 29.700 0.046 0.000 0.963 229 E HN 0.815 nan 8.360 nan 0.000 0.431 230 c N 1.617 120.182 118.600 -0.059 0.000 2.517 230 c HA 0.774 5.346 4.570 0.002 0.000 0.357 230 c C 0.159 174.275 174.090 0.043 0.000 1.485 230 c CA -0.931 55.383 56.329 -0.024 0.000 2.148 230 c CB 0.044 42.544 42.510 -0.016 0.000 2.019 230 c HN 0.609 nan 8.230 nan 0.000 0.576 231 V N -0.605 119.340 119.914 0.052 0.000 2.876 231 V HA 0.584 4.705 4.120 0.002 0.000 0.312 231 V C -0.300 175.860 176.094 0.110 0.000 1.085 231 V CA -0.253 62.094 62.300 0.079 0.000 0.945 231 V CB 1.287 33.130 31.823 0.034 0.000 1.017 231 V HN 1.188 nan 8.190 nan 0.000 0.428 232 c N 2.497 121.186 118.600 0.148 0.000 2.667 232 c HA 0.751 5.322 4.570 0.002 0.000 0.323 232 c C -0.422 173.790 174.090 0.203 0.000 1.214 232 c CA -0.516 55.915 56.329 0.170 0.000 1.721 232 c CB 1.253 43.884 42.510 0.201 0.000 2.275 232 c HN 1.034 nan 8.230 nan 0.000 0.491 233 H N 2.160 121.268 119.070 0.064 0.000 3.096 233 H HA 0.193 4.750 4.556 0.003 0.000 0.335 233 H C -0.114 175.231 175.328 0.028 0.000 0.990 233 H CA 0.011 56.097 56.048 0.064 0.000 1.393 233 H CB 0.856 30.655 29.762 0.061 0.000 1.742 233 H HN 0.876 nan 8.280 nan 0.000 0.501 234 N N 3.366 121.883 118.700 -0.305 0.000 2.716 234 N HA -0.226 4.515 4.740 0.002 0.000 0.250 234 N C 1.062 176.329 175.510 -0.404 0.000 1.033 234 N CA 2.301 55.222 53.050 -0.215 0.000 0.727 234 N CB -1.218 37.120 38.487 -0.247 0.000 0.950 234 N HN 1.157 nan 8.380 nan 0.000 0.541 235 G N -3.068 105.321 108.800 -0.685 0.000 2.268 235 G HA2 -0.287 3.674 3.960 0.002 0.000 0.240 235 G HA3 -0.287 3.674 3.960 0.002 0.000 0.240 235 G C 0.017 174.657 174.900 -0.434 0.000 1.010 235 G CA 0.172 44.516 45.100 -1.260 0.000 0.618 235 G HN 0.847 nan 8.290 nan 0.000 0.516 236 V N 1.535 121.346 119.914 -0.170 0.000 2.432 236 V HA 0.460 4.581 4.120 0.002 0.000 0.271 236 V C 0.543 176.707 176.094 0.117 0.000 1.046 236 V CA -0.131 62.185 62.300 0.027 0.000 0.945 236 V CB 1.170 33.052 31.823 0.098 0.000 0.992 236 V HN 0.508 nan 8.190 nan 0.000 0.471 237 c N 7.600 126.301 118.600 0.168 0.000 2.362 237 c HA 0.450 5.022 4.570 0.002 0.000 0.309 237 c C -2.296 171.934 174.090 0.232 0.000 1.110 237 c CA -1.537 54.905 56.329 0.189 0.000 1.485 237 c CB 0.250 42.870 42.510 0.183 0.000 1.949 237 c HN 0.617 nan 8.230 nan 0.000 0.419 238 P HA 0.451 nan 4.420 nan 0.000 0.274 238 P C -0.670 176.644 177.300 0.024 0.000 1.231 238 P CA 0.011 63.082 63.100 -0.048 0.000 0.790 238 P CB 0.818 32.394 31.700 -0.207 0.000 0.951 239 V N 2.312 122.253 119.914 0.045 0.000 2.808 239 V HA 0.266 4.387 4.120 0.002 0.000 0.308 239 V C -0.332 175.733 176.094 -0.048 0.000 1.099 239 V CA -0.746 61.553 62.300 -0.002 0.000 0.920 239 V CB 2.504 34.382 31.823 0.092 0.000 1.014 239 V HN 0.176 nan 8.190 nan 0.000 0.425 240 V N 4.660 124.466 119.914 -0.180 0.000 2.394 240 V HA 0.595 4.717 4.120 0.002 0.000 0.282 240 V C -0.659 175.342 176.094 -0.155 0.000 1.031 240 V CA -0.259 61.993 62.300 -0.079 0.000 0.881 240 V CB 1.189 32.958 31.823 -0.090 0.000 0.982 240 V HN 0.656 nan 8.190 nan 0.000 0.451 241 F N 1.509 121.547 119.950 0.147 0.000 2.579 241 F HA 0.753 5.281 4.527 0.002 0.000 0.324 241 F C 0.455 176.382 175.800 0.212 0.000 1.058 241 F CA -0.562 57.554 58.000 0.192 0.000 0.944 241 F CB 2.482 41.706 39.000 0.373 0.000 1.245 241 F HN 0.320 nan 8.300 nan 0.000 0.477 242 T N 0.726 115.477 114.554 0.328 0.000 2.912 242 T HA 0.411 4.763 4.350 0.002 0.000 0.299 242 T C -1.962 172.765 174.700 0.046 0.000 1.052 242 T CA -0.686 61.531 62.100 0.195 0.000 0.996 242 T CB 1.993 70.893 68.868 0.054 0.000 1.070 242 T HN 0.452 nan 8.240 nan 0.000 0.465 243 D N 0.478 120.866 120.400 -0.020 0.000 2.964 243 D HA 0.650 5.291 4.640 0.002 0.000 0.234 243 D C 0.088 176.330 176.300 -0.096 0.000 1.223 243 D CA 0.517 54.349 54.000 -0.280 0.000 0.889 243 D CB 1.806 41.995 40.800 -1.019 0.000 1.609 243 D HN 0.977 nan 8.370 nan 0.000 0.523 244 G N 1.312 110.062 108.800 -0.083 0.000 2.331 244 G HA2 0.101 4.062 3.960 0.002 0.000 0.479 244 G HA3 0.101 4.062 3.960 0.002 0.000 0.479 244 G C -0.542 174.356 174.900 -0.003 0.000 1.262 244 G CA -0.221 44.861 45.100 -0.030 0.000 1.029 244 G HN 0.588 nan 8.290 nan 0.000 0.487 245 S N -0.363 115.335 115.700 -0.004 0.000 2.558 245 S HA 0.444 4.915 4.470 0.002 0.000 0.287 245 S C 1.536 176.201 174.600 0.109 0.000 1.321 245 S CA 1.070 59.269 58.200 -0.002 0.000 1.048 245 S CB 0.751 63.902 63.200 -0.082 0.000 0.844 245 S HN 2.160 nan 8.310 nan 0.000 0.512 246 A N 2.969 125.826 122.820 0.063 0.000 2.348 246 A HA 0.274 4.595 4.320 0.002 0.000 0.224 246 A C 1.235 178.747 177.584 -0.121 0.000 1.227 246 A CA 0.560 52.658 52.037 0.102 0.000 0.885 246 A CB -0.107 18.940 19.000 0.079 0.000 0.933 246 A HN 1.001 nan 8.150 nan 0.000 0.506 247 T N -4.035 110.414 114.554 -0.175 0.000 3.442 247 T HA 0.555 4.907 4.350 0.002 0.000 0.295 247 T C 0.249 174.589 174.700 -0.600 0.000 1.007 247 T CA 0.290 62.249 62.100 -0.235 0.000 0.962 247 T CB 0.144 68.960 68.868 -0.088 0.000 1.187 247 T HN 0.895 nan 8.240 nan 0.000 0.490 248 G N 1.538 109.820 108.800 -0.864 0.000 2.548 248 G HA2 0.664 4.626 3.960 0.002 0.000 0.301 248 G HA3 0.664 4.626 3.960 0.002 0.000 0.301 248 G C -3.335 170.978 174.900 -0.978 0.000 1.349 248 G CA -1.226 43.040 45.100 -1.391 0.000 0.792 248 G HN 0.031 nan 8.290 nan 0.000 0.481 249 P HA 0.426 nan 4.420 nan 0.000 0.267 249 P C -0.264 177.010 177.300 -0.044 0.000 1.200 249 P CA 0.407 63.395 63.100 -0.186 0.000 0.772 249 P CB 1.567 33.221 31.700 -0.078 0.000 0.855 250 A N 2.318 125.163 122.820 0.041 0.000 2.530 250 A HA 0.496 4.817 4.320 0.002 0.000 0.288 250 A C -0.865 176.759 177.584 0.066 0.000 1.172 250 A CA -0.698 51.351 52.037 0.022 0.000 0.733 250 A CB 1.140 20.120 19.000 -0.033 0.000 1.320 250 A HN 0.497 nan 8.150 nan 0.000 0.419 251 E N 1.140 121.423 120.200 0.138 0.000 2.028 251 E HA 0.383 4.734 4.350 0.002 0.000 0.266 251 E C -0.959 175.854 176.600 0.356 0.000 0.962 251 E CA -0.175 56.379 56.400 0.257 0.000 0.784 251 E CB 1.083 31.025 29.700 0.403 0.000 1.114 251 E HN 0.493 nan 8.360 nan 0.000 0.414 252 T N 3.144 117.824 114.554 0.211 0.000 2.837 252 T HA 0.420 4.772 4.350 0.002 0.000 0.285 252 T C 0.074 174.878 174.700 0.173 0.000 0.984 252 T CA -0.515 61.711 62.100 0.209 0.000 1.049 252 T CB 0.913 69.836 68.868 0.093 0.000 0.947 252 T HN 0.254 nan 8.240 nan 0.000 0.472 253 R N 1.821 122.450 120.500 0.214 0.000 2.744 253 R HA 0.570 4.912 4.340 0.002 0.000 0.279 253 R C -0.997 175.394 176.300 0.151 0.000 0.977 253 R CA -0.998 55.147 56.100 0.076 0.000 0.906 253 R CB 1.716 31.846 30.300 -0.283 0.000 1.197 253 R HN 0.425 nan 8.270 nan 0.000 0.463 254 I N 2.891 123.452 120.570 -0.017 0.000 2.355 254 I HA 0.282 4.453 4.170 0.002 0.000 0.288 254 I C -0.731 175.240 176.117 -0.245 0.000 0.999 254 I CA -0.696 60.504 61.300 -0.166 0.000 1.163 254 I CB 0.659 38.396 38.000 -0.439 0.000 1.316 254 I HN 0.493 nan 8.210 nan 0.000 0.454 255 Y N 5.559 125.727 120.300 -0.220 0.000 2.342 255 Y HA 0.394 4.945 4.550 0.002 0.000 0.334 255 Y C -0.455 175.085 175.900 -0.599 0.000 1.067 255 Y CA -0.292 57.598 58.100 -0.350 0.000 1.128 255 Y CB 1.465 39.687 38.460 -0.397 0.000 1.200 255 Y HN 0.324 nan 8.280 nan 0.000 0.464 256 Y N 4.067 124.243 120.300 -0.207 0.000 2.417 256 Y HA 0.408 4.959 4.550 0.002 0.000 0.336 256 Y C -0.915 174.890 175.900 -0.157 0.000 0.961 256 Y CA -0.917 57.124 58.100 -0.098 0.000 1.215 256 Y CB 0.284 38.704 38.460 -0.067 0.000 1.120 256 Y HN 0.393 nan 8.280 nan 0.000 0.499 257 F N 2.164 122.229 119.950 0.192 0.000 2.432 257 F HA 0.621 5.149 4.527 0.002 0.000 0.329 257 F C 0.018 175.832 175.800 0.022 0.000 1.076 257 F CA -1.145 56.923 58.000 0.114 0.000 1.018 257 F CB 1.750 40.809 39.000 0.097 0.000 1.201 257 F HN 0.181 nan 8.300 nan 0.000 0.489 258 K N 1.187 121.678 120.400 0.151 0.000 2.615 258 K HA 0.293 4.614 4.320 0.002 0.000 0.249 258 K C -0.862 175.628 176.600 -0.183 0.000 0.977 258 K CA -0.370 55.886 56.287 -0.052 0.000 0.833 258 K CB 0.858 33.319 32.500 -0.065 0.000 1.208 258 K HN 0.712 nan 8.250 nan 0.000 0.443 259 E N 2.796 122.704 120.200 -0.487 0.000 2.476 259 E HA -0.265 4.087 4.350 0.002 0.000 0.251 259 E C 0.507 176.603 176.600 -0.839 0.000 1.130 259 E CA 0.801 56.512 56.400 -1.147 0.000 0.736 259 E CB -1.477 27.941 29.700 -0.470 0.000 1.298 259 E HN 1.152 nan 8.360 nan 0.000 0.400 260 G N -0.242 108.265 108.800 -0.488 0.000 2.189 260 G HA2 -0.389 3.572 3.960 0.002 0.000 0.267 260 G HA3 -0.389 3.572 3.960 0.002 0.000 0.267 260 G C 0.199 175.139 174.900 0.066 0.000 0.975 260 G CA 1.058 46.084 45.100 -0.124 0.000 0.644 260 G HN 0.290 nan 8.290 nan 0.000 0.537 261 K N -0.180 120.273 120.400 0.088 0.000 2.123 261 K HA 0.647 4.968 4.320 0.002 0.000 0.259 261 K C 0.283 177.037 176.600 0.256 0.000 0.960 261 K CA -0.994 55.386 56.287 0.154 0.000 0.872 261 K CB 1.757 34.291 32.500 0.057 0.000 1.079 261 K HN 0.173 nan 8.250 nan 0.000 0.440 262 I N 3.739 124.439 120.570 0.216 0.000 2.452 262 I HA -0.039 4.132 4.170 0.002 0.000 0.287 262 I C 1.250 177.400 176.117 0.055 0.000 1.079 262 I CA 0.019 61.380 61.300 0.102 0.000 1.387 262 I CB 0.382 38.465 38.000 0.138 0.000 1.404 262 I HN 0.499 nan 8.210 nan 0.000 0.522 263 L N 5.696 126.935 121.223 0.027 0.000 2.202 263 L HA 0.192 4.533 4.340 0.002 0.000 0.205 263 L C 0.837 177.690 176.870 -0.028 0.000 1.083 263 L CA 0.721 55.565 54.840 0.007 0.000 0.790 263 L CB -0.053 42.014 42.059 0.013 0.000 0.942 263 L HN 0.607 nan 8.230 nan 0.000 0.452 264 K N -0.353 120.041 120.400 -0.011 0.000 2.660 264 K HA 0.191 4.513 4.320 0.002 0.000 0.285 264 K C -2.278 174.327 176.600 0.009 0.000 0.997 264 K CA -0.766 55.482 56.287 -0.064 0.000 0.861 264 K CB 1.617 34.035 32.500 -0.137 0.000 1.469 264 K HN 0.086 nan 8.250 nan 0.000 0.395 265 W N 2.013 123.129 121.300 -0.307 0.000 3.107 265 W HA 0.636 5.297 4.660 0.002 0.000 0.331 265 W C -1.481 174.856 176.519 -0.304 0.000 1.204 265 W CA -0.656 56.356 57.345 -0.555 0.000 1.184 265 W CB 1.195 29.783 29.460 -1.453 0.000 1.421 265 W HN 0.593 nan 8.180 nan 0.000 0.544 266 E N 2.794 123.074 120.200 0.133 0.000 2.312 266 E HA 0.409 4.760 4.350 0.002 0.000 0.267 266 E C -2.457 174.325 176.600 0.304 0.000 0.894 266 E CA -2.107 54.343 56.400 0.084 0.000 0.773 266 E CB 3.265 33.088 29.700 0.205 0.000 1.241 266 E HN 0.039 nan 8.360 nan 0.000 0.432 267 P HA 0.028 nan 4.420 nan 0.000 0.275 267 P C -0.402 177.042 177.300 0.239 0.000 1.228 267 P CA -0.558 62.684 63.100 0.235 0.000 0.786 267 P CB 0.685 32.498 31.700 0.189 0.000 0.927 268 L N 2.485 123.830 121.223 0.203 0.000 2.543 268 L HA 0.316 4.657 4.340 0.002 0.000 0.285 268 L C -0.175 176.860 176.870 0.275 0.000 1.236 268 L CA 0.725 55.737 54.840 0.286 0.000 0.871 268 L CB -0.579 41.579 42.059 0.165 0.000 1.121 268 L HN 0.608 nan 8.230 nan 0.000 0.501 269 A N 2.959 125.964 122.820 0.308 0.000 2.486 269 A HA 0.978 5.299 4.320 0.002 0.000 0.289 269 A C 0.167 177.759 177.584 0.015 0.000 1.176 269 A CA -0.070 51.996 52.037 0.049 0.000 0.757 269 A CB 0.842 19.773 19.000 -0.115 0.000 1.337 269 A HN 1.954 nan 8.150 nan 0.000 0.423 270 G N -1.157 107.637 108.800 -0.010 0.000 2.500 270 G HA2 0.204 4.165 3.960 0.002 0.000 0.209 270 G HA3 0.204 4.165 3.960 0.002 0.000 0.209 270 G C 0.509 175.439 174.900 0.050 0.000 1.283 270 G CA 0.696 45.798 45.100 0.003 0.000 0.960 270 G HN 2.109 nan 8.290 nan 0.000 0.528 271 T N -1.299 113.295 114.554 0.068 0.000 3.069 271 T HA 0.648 5.000 4.350 0.002 0.000 0.252 271 T C 1.207 176.023 174.700 0.193 0.000 1.053 271 T CA 1.529 63.705 62.100 0.127 0.000 0.964 271 T CB 0.288 69.242 68.868 0.144 0.000 1.005 271 T HN 2.146 nan 8.240 nan 0.000 0.532 272 A N 1.883 124.739 122.820 0.060 0.000 2.488 272 A HA 0.439 4.760 4.320 0.002 0.000 0.249 272 A C 1.258 178.937 177.584 0.158 0.000 1.083 272 A CA -0.493 51.498 52.037 -0.077 0.000 0.768 272 A CB 0.407 19.284 19.000 -0.205 0.000 1.017 272 A HN 0.162 nan 8.150 nan 0.000 0.496 273 K N 0.471 121.064 120.400 0.322 0.000 2.356 273 K HA 0.088 4.409 4.320 0.002 0.000 0.195 273 K C -0.025 176.863 176.600 0.480 0.000 1.037 273 K CA 0.863 57.370 56.287 0.365 0.000 1.014 273 K CB -0.003 32.680 32.500 0.304 0.000 0.815 273 K HN 0.892 nan 8.250 nan 0.000 0.507 274 H N -0.794 118.450 119.070 0.291 0.000 3.123 274 H HA 0.344 4.902 4.556 0.002 0.000 0.346 274 H C -1.565 173.856 175.328 0.156 0.000 1.138 274 H CA -0.514 55.698 56.048 0.272 0.000 1.273 274 H CB 1.064 31.073 29.762 0.413 0.000 1.926 274 H HN -0.216 nan 8.280 nan 0.000 0.524 275 I N 3.895 124.400 120.570 -0.109 0.000 2.509 275 I HA 0.405 4.576 4.170 0.002 0.000 0.293 275 I C -0.633 175.474 176.117 -0.016 0.000 1.020 275 I CA -0.657 60.632 61.300 -0.019 0.000 1.088 275 I CB 1.699 39.679 38.000 -0.034 0.000 1.267 275 I HN 0.656 nan 8.210 nan 0.000 0.430 276 E N 4.249 124.491 120.200 0.069 0.000 2.343 276 E HA 0.251 4.603 4.350 0.002 0.000 0.278 276 E C -0.929 175.683 176.600 0.021 0.000 0.910 276 E CA -0.685 55.761 56.400 0.077 0.000 0.757 276 E CB 1.985 31.783 29.700 0.164 0.000 1.218 276 E HN 0.500 nan 8.360 nan 0.000 0.435 277 E N 0.263 120.462 120.200 -0.001 0.000 2.202 277 E HA -0.213 4.139 4.350 0.002 0.000 0.169 277 E C -0.598 175.961 176.600 -0.069 0.000 1.536 277 E CA 0.302 56.672 56.400 -0.049 0.000 0.664 277 E CB -1.472 28.176 29.700 -0.087 0.000 1.064 277 E HN 0.352 nan 8.360 nan 0.000 0.327 278 c N 1.822 120.380 118.600 -0.071 0.000 2.653 278 c HA 0.185 4.756 4.570 0.002 0.000 0.421 278 c C 1.159 175.212 174.090 -0.062 0.000 1.334 278 c CA -0.296 55.994 56.329 -0.066 0.000 1.885 278 c CB 0.501 42.965 42.510 -0.078 0.000 2.645 278 c HN 0.458 nan 8.230 nan 0.000 0.601 279 S N 1.938 117.624 115.700 -0.023 0.000 2.429 279 S HA 0.503 4.975 4.470 0.002 0.000 0.302 279 S C -0.258 174.352 174.600 0.017 0.000 1.115 279 S CA -0.443 57.767 58.200 0.017 0.000 1.095 279 S CB 0.380 63.635 63.200 0.093 0.000 0.987 279 S HN 0.863 nan 8.310 nan 0.000 0.474 280 c N 3.191 121.796 118.600 0.008 0.000 2.719 280 c HA 0.930 5.502 4.570 0.002 0.000 0.327 280 c C -0.772 173.358 174.090 0.066 0.000 1.238 280 c CA -1.017 55.296 56.329 -0.026 0.000 1.727 280 c CB 0.523 42.988 42.510 -0.074 0.000 2.256 280 c HN 0.956 nan 8.230 nan 0.000 0.489 281 Y N -1.150 119.125 120.300 -0.043 0.000 2.624 281 Y HA 0.775 5.326 4.550 0.002 0.000 0.334 281 Y C -0.448 175.456 175.900 0.007 0.000 1.155 281 Y CA -0.814 57.281 58.100 -0.008 0.000 1.046 281 Y CB 0.920 39.394 38.460 0.024 0.000 1.316 281 Y HN 0.915 nan 8.280 nan 0.000 0.457 282 G N 0.940 109.794 108.800 0.091 0.000 2.524 282 G HA2 0.678 4.640 3.960 0.002 0.000 0.310 282 G HA3 0.678 4.640 3.960 0.002 0.000 0.310 282 G C -1.891 173.140 174.900 0.218 0.000 1.279 282 G CA -1.059 44.058 45.100 0.029 0.000 0.974 282 G HN 0.965 nan 8.290 nan 0.000 0.484 283 E N -0.396 119.938 120.200 0.223 0.000 2.378 283 E HA 0.504 4.855 4.350 0.002 0.000 0.283 283 E C -0.174 176.532 176.600 0.177 0.000 0.979 283 E CA -1.146 55.460 56.400 0.344 0.000 0.795 283 E CB 0.959 30.901 29.700 0.404 0.000 1.221 283 E HN 0.538 nan 8.360 nan 0.000 0.428 284 R N 2.055 122.645 120.500 0.150 0.000 3.158 284 R HA -0.136 4.206 4.340 0.002 0.000 0.244 284 R C 0.194 176.490 176.300 -0.006 0.000 0.900 284 R CA 0.713 56.850 56.100 0.063 0.000 0.618 284 R CB -2.200 28.128 30.300 0.047 0.000 1.061 284 R HN 1.518 nan 8.270 nan 0.000 0.471 285 A N -0.541 122.230 122.820 -0.082 0.000 2.826 285 A HA -0.283 4.038 4.320 0.002 0.000 0.274 285 A C 0.297 177.736 177.584 -0.242 0.000 1.443 285 A CA 1.937 53.757 52.037 -0.362 0.000 0.833 285 A CB -0.915 17.881 19.000 -0.341 0.000 1.023 285 A HN 0.711 nan 8.150 nan 0.000 0.600 286 E N -0.811 119.319 120.200 -0.117 0.000 2.272 286 E HA 0.705 5.056 4.350 0.002 0.000 0.269 286 E C -0.847 175.694 176.600 -0.098 0.000 0.877 286 E CA -0.865 55.485 56.400 -0.083 0.000 0.755 286 E CB 1.185 30.860 29.700 -0.042 0.000 1.192 286 E HN 0.462 nan 8.360 nan 0.000 0.422 287 I N 3.124 123.629 120.570 -0.108 0.000 2.354 287 I HA 0.271 4.443 4.170 0.002 0.000 0.292 287 I C -0.497 175.478 176.117 -0.238 0.000 0.989 287 I CA -0.416 60.783 61.300 -0.169 0.000 1.188 287 I CB 2.059 40.009 38.000 -0.084 0.000 1.342 287 I HN 0.438 nan 8.210 nan 0.000 0.457 288 T N 5.019 119.284 114.554 -0.482 0.000 2.779 288 T HA 0.388 4.739 4.350 0.002 0.000 0.280 288 T C -0.729 173.742 174.700 -0.382 0.000 0.987 288 T CA -0.342 61.484 62.100 -0.457 0.000 0.966 288 T CB 0.821 69.324 68.868 -0.609 0.000 0.933 288 T HN 0.493 nan 8.240 nan 0.000 0.442 289 c N 3.241 121.731 118.600 -0.184 0.000 2.345 289 c HA 0.658 5.230 4.570 0.002 0.000 0.323 289 c C 0.609 174.660 174.090 -0.066 0.000 1.276 289 c CA -0.775 55.488 56.329 -0.111 0.000 1.543 289 c CB 0.787 43.240 42.510 -0.096 0.000 2.211 289 c HN 0.864 nan 8.230 nan 0.000 0.493 290 T N 2.855 117.392 114.554 -0.030 0.000 2.756 290 T HA 0.491 4.842 4.350 0.002 0.000 0.290 290 T C 0.151 174.837 174.700 -0.024 0.000 0.985 290 T CA -0.219 61.868 62.100 -0.022 0.000 0.955 290 T CB 0.384 69.248 68.868 -0.007 0.000 0.930 290 T HN 0.825 nan 8.240 nan 0.000 0.451 291 c N 2.092 120.669 118.600 -0.038 0.000 3.018 291 c HA 0.748 5.320 4.570 0.002 0.000 0.393 291 c C 0.322 174.408 174.090 -0.007 0.000 2.195 291 c CA -1.169 55.142 56.329 -0.029 0.000 1.696 291 c CB 0.762 43.252 42.510 -0.034 0.000 2.455 291 c HN 0.853 nan 8.230 nan 0.000 0.478 292 R N 1.174 121.688 120.500 0.022 0.000 2.451 292 R HA 0.297 4.638 4.340 0.002 0.000 0.307 292 R C -1.688 174.708 176.300 0.159 0.000 0.965 292 R CA -0.062 56.077 56.100 0.066 0.000 0.865 292 R CB 0.774 31.094 30.300 0.033 0.000 1.174 292 R HN 0.816 nan 8.270 nan 0.000 0.455 293 D N 3.433 123.946 120.400 0.188 0.000 2.453 293 D HA 0.015 4.656 4.640 0.002 0.000 0.223 293 D C 0.425 176.851 176.300 0.209 0.000 1.183 293 D CA -0.008 54.164 54.000 0.287 0.000 0.933 293 D CB 0.700 41.706 40.800 0.343 0.000 1.038 293 D HN 0.655 nan 8.370 nan 0.000 0.513 294 N N 3.039 121.855 118.700 0.193 0.000 2.453 294 N HA -0.109 4.632 4.740 0.002 0.000 0.183 294 N C 1.148 176.661 175.510 0.006 0.000 1.041 294 N CA 0.649 53.737 53.050 0.064 0.000 0.900 294 N CB 0.057 38.586 38.487 0.070 0.000 0.961 294 N HN 0.477 nan 8.380 nan 0.000 0.443 295 W N 0.898 121.994 121.300 -0.339 0.000 2.424 295 W HA 0.017 4.678 4.660 0.002 0.000 0.323 295 W C 1.525 177.995 176.519 -0.082 0.000 1.175 295 W CA 1.626 58.820 57.345 -0.252 0.000 1.312 295 W CB -0.582 28.705 29.460 -0.289 0.000 1.186 295 W HN 0.131 nan 8.180 nan 0.000 0.463 296 Q N -1.274 118.435 119.800 -0.151 0.000 2.342 296 Q HA 0.250 4.592 4.340 0.002 0.000 0.261 296 Q C 0.958 176.873 176.000 -0.141 0.000 0.841 296 Q CA 0.410 56.039 55.803 -0.291 0.000 0.969 296 Q CB 0.559 28.911 28.738 -0.643 0.000 1.136 296 Q HN 0.127 nan 8.270 nan 0.000 0.528 297 G N 0.086 108.865 108.800 -0.035 0.000 2.390 297 G HA2 0.277 4.238 3.960 0.002 0.000 0.270 297 G HA3 0.277 4.238 3.960 0.002 0.000 0.270 297 G C 0.078 175.033 174.900 0.091 0.000 1.211 297 G CA -0.308 44.808 45.100 0.026 0.000 0.842 297 G HN 0.019 nan 8.290 nan 0.000 0.519 298 S N 0.852 116.609 115.700 0.096 0.000 2.511 298 S HA 0.040 4.512 4.470 0.002 0.000 0.214 298 S C 0.984 175.639 174.600 0.091 0.000 0.997 298 S CA -0.408 57.851 58.200 0.099 0.000 0.908 298 S CB -0.060 63.209 63.200 0.115 0.000 0.803 298 S HN 0.836 nan 8.310 nan 0.000 0.504 299 N N 1.817 120.590 118.700 0.122 0.000 2.495 299 N HA 0.231 4.972 4.740 0.002 0.000 0.280 299 N C -0.618 175.031 175.510 0.232 0.000 1.168 299 N CA -0.458 52.665 53.050 0.122 0.000 0.978 299 N CB 0.532 39.083 38.487 0.108 0.000 1.191 299 N HN 0.014 nan 8.380 nan 0.000 0.497 300 R N 0.306 120.907 120.500 0.168 0.000 2.312 300 R HA 0.389 4.730 4.340 0.002 0.000 0.311 300 R C -2.130 174.203 176.300 0.056 0.000 1.004 300 R CA -1.621 54.549 56.100 0.116 0.000 0.902 300 R CB 1.150 31.462 30.300 0.020 0.000 1.073 300 R HN 0.538 nan 8.270 nan 0.000 0.457 301 P HA 0.052 nan 4.420 nan 0.000 0.271 301 P C -0.668 176.509 177.300 -0.205 0.000 1.218 301 P CA -0.111 62.705 63.100 -0.475 0.000 0.780 301 P CB 0.998 32.362 31.700 -0.560 0.000 0.901 302 V N 4.240 124.043 119.914 -0.184 0.000 2.638 302 V HA 0.408 4.529 4.120 0.002 0.000 0.306 302 V C 0.269 176.324 176.094 -0.065 0.000 1.052 302 V CA -0.556 61.691 62.300 -0.087 0.000 0.885 302 V CB 1.924 33.721 31.823 -0.044 0.000 0.999 302 V HN 0.394 nan 8.190 nan 0.000 0.424 303 I N 4.552 125.096 120.570 -0.043 0.000 2.382 303 I HA 0.536 4.708 4.170 0.002 0.000 0.286 303 I C -0.083 176.029 176.117 -0.008 0.000 1.002 303 I CA -0.500 60.803 61.300 0.005 0.000 1.135 303 I CB 1.744 39.742 38.000 -0.004 0.000 1.288 303 I HN 0.480 nan 8.210 nan 0.000 0.448 304 R N 6.386 126.902 120.500 0.026 0.000 2.338 304 R HA 0.682 5.023 4.340 0.002 0.000 0.317 304 R C -0.977 175.362 176.300 0.065 0.000 0.968 304 R CA -0.325 55.777 56.100 0.003 0.000 0.849 304 R CB 1.483 31.781 30.300 -0.004 0.000 1.128 304 R HN 0.523 nan 8.270 nan 0.000 0.448 305 I N 1.329 121.924 120.570 0.041 0.000 2.474 305 I HA 0.230 4.402 4.170 0.002 0.000 0.294 305 I C -0.539 175.624 176.117 0.078 0.000 1.005 305 I CA -0.801 60.566 61.300 0.111 0.000 1.113 305 I CB 2.002 40.058 38.000 0.093 0.000 1.289 305 I HN 0.447 nan 8.210 nan 0.000 0.436 306 D N 8.089 128.552 120.400 0.105 0.000 2.427 306 D HA 0.247 4.889 4.640 0.002 0.000 0.226 306 D C -1.830 174.514 176.300 0.073 0.000 1.076 306 D CA -2.293 51.731 54.000 0.040 0.000 0.849 306 D CB 1.774 42.579 40.800 0.009 0.000 1.052 306 D HN 0.218 nan 8.370 nan 0.000 0.515 307 P HA -0.039 nan 4.420 nan 0.000 0.241 307 P C 1.106 178.460 177.300 0.089 0.000 1.191 307 P CA 0.133 63.320 63.100 0.146 0.000 0.771 307 P CB 0.849 32.647 31.700 0.162 0.000 0.929 308 V N 0.669 120.610 119.914 0.045 0.000 2.436 308 V HA 0.047 4.168 4.120 0.002 0.000 0.240 308 V C 2.709 178.777 176.094 -0.043 0.000 1.040 308 V CA 1.810 64.135 62.300 0.040 0.000 1.052 308 V CB -1.382 30.481 31.823 0.067 0.000 0.707 308 V HN 0.046 nan 8.190 nan 0.000 0.469 309 A N -0.887 121.895 122.820 -0.063 0.000 2.119 309 A HA 0.065 4.386 4.320 0.002 0.000 0.216 309 A C 1.334 178.792 177.584 -0.210 0.000 1.152 309 A CA 0.606 52.581 52.037 -0.104 0.000 0.708 309 A CB -0.552 18.404 19.000 -0.073 0.000 0.805 309 A HN 0.537 nan 8.150 nan 0.000 0.460 310 M N 0.424 119.856 119.600 -0.279 0.000 2.399 310 M HA -0.159 4.322 4.480 0.002 0.000 0.191 310 M C -0.036 175.932 176.300 -0.552 0.000 0.732 310 M CA 0.903 55.752 55.300 -0.751 0.000 0.512 310 M CB -2.454 29.528 32.600 -1.029 0.000 1.191 310 M HN 0.651 nan 8.290 nan 0.000 0.894 311 T N -2.711 111.777 114.554 -0.110 0.000 2.865 311 T HA 0.930 5.281 4.350 0.002 0.000 0.294 311 T C -0.582 174.259 174.700 0.235 0.000 1.119 311 T CA -0.755 61.384 62.100 0.065 0.000 1.007 311 T CB 2.938 71.788 68.868 -0.029 0.000 1.225 311 T HN 0.552 nan 8.240 nan 0.000 0.515 312 H N -1.001 118.111 119.070 0.069 0.000 2.933 312 H HA 0.794 5.351 4.556 0.002 0.000 0.310 312 H C -1.292 174.051 175.328 0.025 0.000 1.351 312 H CA -0.615 55.468 56.048 0.058 0.000 1.137 312 H CB 1.316 31.128 29.762 0.084 0.000 1.853 312 H HN 1.052 nan 8.280 nan 0.000 0.539 313 T N -1.251 113.265 114.554 -0.064 0.000 2.841 313 T HA 0.622 4.973 4.350 0.002 0.000 0.296 313 T C -0.634 174.084 174.700 0.031 0.000 1.166 313 T CA -0.486 61.542 62.100 -0.119 0.000 1.007 313 T CB 1.577 70.411 68.868 -0.058 0.000 1.253 313 T HN 1.065 nan 8.240 nan 0.000 0.511 314 S N 0.207 115.911 115.700 0.007 0.000 2.541 314 S HA 0.774 5.245 4.470 0.002 0.000 0.271 314 S C -1.025 173.570 174.600 -0.008 0.000 1.133 314 S CA -0.637 57.573 58.200 0.016 0.000 0.876 314 S CB 2.147 65.373 63.200 0.044 0.000 1.105 314 S HN 1.385 nan 8.310 nan 0.000 0.470 315 Q N 1.059 120.831 119.800 -0.046 0.000 2.833 315 Q HA 0.623 4.964 4.340 0.002 0.000 0.340 315 Q C -1.877 174.055 176.000 -0.114 0.000 0.800 315 Q CA -1.029 54.778 55.803 0.006 0.000 0.821 315 Q CB 0.548 29.320 28.738 0.056 0.000 1.340 315 Q HN 0.665 nan 8.270 nan 0.000 0.515 316 Y N -0.183 120.134 120.300 0.028 0.000 2.587 316 Y HA 0.551 5.103 4.550 0.003 0.000 0.337 316 Y C -0.054 175.854 175.900 0.013 0.000 1.065 316 Y CA -1.143 56.971 58.100 0.024 0.000 1.126 316 Y CB 1.607 40.083 38.460 0.028 0.000 1.279 316 Y HN 0.464 nan 8.280 nan 0.000 0.489 317 I N 1.822 122.494 120.570 0.170 0.000 2.517 317 I HA -0.107 4.064 4.170 0.002 0.000 0.285 317 I C 0.549 176.715 176.117 0.082 0.000 1.106 317 I CA 0.072 61.423 61.300 0.085 0.000 1.402 317 I CB 0.430 38.453 38.000 0.040 0.000 1.399 317 I HN 0.830 nan 8.210 nan 0.000 0.535 318 c N 3.467 122.100 118.600 0.054 0.000 2.413 318 c HA -0.136 4.436 4.570 0.002 0.000 0.277 318 c C 1.920 176.001 174.090 -0.014 0.000 1.265 318 c CA 0.392 56.738 56.329 0.028 0.000 1.752 318 c CB -0.784 41.738 42.510 0.020 0.000 1.998 318 c HN 0.877 nan 8.230 nan 0.000 0.489 319 S N 1.611 117.295 115.700 -0.028 0.000 2.599 319 S HA -0.040 4.431 4.470 0.002 0.000 0.303 319 S C -0.768 173.765 174.600 -0.113 0.000 1.267 319 S CA -0.468 57.694 58.200 -0.063 0.000 1.055 319 S CB 0.653 63.816 63.200 -0.063 0.000 0.790 319 S HN 0.403 nan 8.310 nan 0.000 0.500 320 P HA 0.011 nan 4.420 nan 0.000 0.233 320 P C 0.113 177.292 177.300 -0.202 0.000 1.167 320 P CA 0.371 63.342 63.100 -0.215 0.000 0.770 320 P CB -0.071 31.527 31.700 -0.171 0.000 0.837 321 V N 2.804 122.631 119.914 -0.145 0.000 2.302 321 V HA 0.011 4.132 4.120 0.002 0.000 0.244 321 V C 1.022 177.037 176.094 -0.132 0.000 1.160 321 V CA -0.027 62.196 62.300 -0.129 0.000 1.127 321 V CB -1.072 30.684 31.823 -0.111 0.000 1.253 321 V HN 0.002 nan 8.190 nan 0.000 0.496 322 L N 4.679 125.814 121.223 -0.146 0.000 2.453 322 L HA 0.216 4.558 4.340 0.002 0.000 0.272 322 L C 1.389 178.204 176.870 -0.091 0.000 1.182 322 L CA 0.254 55.023 54.840 -0.118 0.000 0.858 322 L CB 0.739 42.725 42.059 -0.122 0.000 1.120 322 L HN 0.718 nan 8.230 nan 0.000 0.474 323 T N -3.711 110.800 114.554 -0.072 0.000 3.084 323 T HA 0.134 4.485 4.350 0.002 0.000 0.270 323 T C 0.276 174.946 174.700 -0.051 0.000 1.008 323 T CA -0.534 61.513 62.100 -0.090 0.000 0.900 323 T CB 0.162 68.947 68.868 -0.138 0.000 1.084 323 T HN 0.437 nan 8.240 nan 0.000 0.538 324 D N 1.958 122.354 120.400 -0.007 0.000 2.451 324 D HA 0.364 5.005 4.640 0.002 0.000 0.259 324 D C -0.498 175.820 176.300 0.030 0.000 1.201 324 D CA -0.395 53.620 54.000 0.024 0.000 1.028 324 D CB 1.065 41.898 40.800 0.054 0.000 1.095 324 D HN 0.313 nan 8.370 nan 0.000 0.539 325 N N 0.259 118.993 118.700 0.056 0.000 2.371 325 N HA 0.223 4.965 4.740 0.002 0.000 0.280 325 N C -3.004 172.554 175.510 0.080 0.000 1.084 325 N CA -1.243 51.847 53.050 0.067 0.000 0.892 325 N CB 2.621 41.159 38.487 0.085 0.000 1.653 325 N HN 0.096 nan 8.380 nan 0.000 0.480 326 P HA 0.154 nan 4.420 nan 0.000 0.271 326 P C -0.934 176.396 177.300 0.050 0.000 1.233 326 P CA 0.196 63.331 63.100 0.059 0.000 0.789 326 P CB 0.940 32.672 31.700 0.054 0.000 0.951 327 R N -0.855 119.671 120.500 0.043 0.000 2.692 327 R HA 0.652 4.994 4.340 0.002 0.000 0.269 327 R C -3.140 173.186 176.300 0.044 0.000 1.030 327 R CA -2.163 53.964 56.100 0.045 0.000 0.882 327 R CB 0.150 30.470 30.300 0.032 0.000 1.250 327 R HN 0.113 nan 8.270 nan 0.000 0.465 328 P HA 0.082 nan 4.420 nan 0.000 0.275 328 P C -0.762 176.560 177.300 0.037 0.000 1.270 328 P CA -0.578 62.563 63.100 0.068 0.000 0.791 328 P CB 0.418 32.204 31.700 0.143 0.000 1.089 329 N N 0.615 119.332 118.700 0.029 0.000 2.467 329 N HA 0.072 4.814 4.740 0.002 0.000 0.262 329 N C -0.424 175.067 175.510 -0.032 0.000 1.234 329 N CA -0.011 53.038 53.050 -0.002 0.000 0.952 329 N CB -0.013 38.475 38.487 0.001 0.000 1.158 329 N HN 0.352 nan 8.380 nan 0.000 0.463 330 D N 1.776 122.136 120.400 -0.066 0.000 2.458 330 D HA 0.105 4.746 4.640 0.002 0.000 0.243 330 D C -1.491 174.743 176.300 -0.111 0.000 1.146 330 D CA -0.312 53.616 54.000 -0.120 0.000 0.877 330 D CB 0.433 41.168 40.800 -0.108 0.000 1.176 330 D HN 0.338 nan 8.370 nan 0.000 0.461 331 P HA 0.140 nan 4.420 nan 0.000 0.306 331 P C 0.520 177.756 177.300 -0.107 0.000 1.309 331 P CA -0.241 62.789 63.100 -0.117 0.000 0.759 331 P CB 0.598 32.199 31.700 -0.166 0.000 1.314 332 T N -4.009 110.505 114.554 -0.066 0.000 3.044 332 T HA 0.240 4.592 4.350 0.002 0.000 0.250 332 T C 0.714 175.378 174.700 -0.060 0.000 1.081 332 T CA 0.040 62.106 62.100 -0.057 0.000 1.040 332 T CB -0.332 68.516 68.868 -0.033 0.000 0.962 332 T HN 0.298 nan 8.240 nan 0.000 0.506 336 K N -0.628 119.788 120.400 0.028 0.000 2.397 336 K HA 0.469 4.791 4.320 0.002 0.000 0.253 336 K C -0.062 176.552 176.600 0.022 0.000 0.932 336 K CA -0.792 55.511 56.287 0.028 0.000 0.795 336 K CB 2.071 34.581 32.500 0.017 0.000 1.159 336 K HN 0.441 nan 8.250 nan 0.000 0.424 337 c N 1.657 120.280 118.600 0.039 0.000 2.512 337 c HA 0.049 4.620 4.570 0.002 0.000 0.276 337 c C 0.996 175.176 174.090 0.150 0.000 1.368 337 c CA 0.184 56.565 56.329 0.087 0.000 1.755 337 c CB -0.780 41.765 42.510 0.058 0.000 2.008 337 c HN 0.866 nan 8.230 nan 0.000 0.511 338 N N -0.127 118.632 118.700 0.099 0.000 2.240 338 N HA 0.165 4.906 4.740 0.002 0.000 0.240 338 N C -1.283 174.274 175.510 0.078 0.000 1.277 338 N CA 0.063 53.208 53.050 0.157 0.000 0.873 338 N CB 0.600 39.145 38.487 0.096 0.000 1.222 338 N HN 0.388 nan 8.380 nan 0.000 0.507 339 D N 0.210 120.504 120.400 -0.176 0.000 2.661 339 D HA 0.228 4.869 4.640 0.002 0.000 0.228 339 D C -2.835 172.940 176.300 -0.874 0.000 1.210 339 D CA -1.286 52.501 54.000 -0.355 0.000 0.826 339 D CB 2.938 43.611 40.800 -0.212 0.000 1.542 339 D HN -0.152 nan 8.370 nan 0.000 0.447 340 P HA 0.011 nan 4.420 nan 0.000 0.268 340 P C -0.756 176.306 177.300 -0.396 0.000 1.205 340 P CA -0.080 62.570 63.100 -0.750 0.000 0.771 340 P CB 0.428 31.896 31.700 -0.386 0.000 0.858 341 Y N 6.032 126.132 120.300 -0.334 0.000 2.359 341 Y HA 0.278 4.830 4.550 0.002 0.000 0.334 341 Y C -1.945 173.858 175.900 -0.161 0.000 1.058 341 Y CA -1.956 56.022 58.100 -0.205 0.000 1.244 341 Y CB 0.671 39.048 38.460 -0.139 0.000 1.187 341 Y HN 0.327 nan 8.280 nan 0.000 0.510 342 P HA 0.433 nan 4.420 nan 0.000 0.280 342 P C -0.040 177.092 177.300 -0.281 0.000 1.272 342 P CA 0.435 63.297 63.100 -0.396 0.000 0.819 342 P CB 2.136 33.594 31.700 -0.403 0.000 1.122 343 G N -0.266 108.444 108.800 -0.151 0.000 3.006 343 G HA2 -0.108 3.853 3.960 0.002 0.000 0.195 343 G HA3 -0.108 3.853 3.960 0.002 0.000 0.195 343 G C -0.110 174.775 174.900 -0.026 0.000 1.034 343 G CA -0.347 44.713 45.100 -0.066 0.000 0.807 343 G HN 0.600 nan 8.290 nan 0.000 0.469 344 N N 1.035 119.723 118.700 -0.020 0.000 2.397 344 N HA 0.442 5.183 4.740 0.002 0.000 0.291 344 N C -1.687 173.822 175.510 -0.001 0.000 1.065 344 N CA -0.570 52.482 53.050 0.003 0.000 0.884 344 N CB 1.750 40.254 38.487 0.028 0.000 1.551 344 N HN 0.179 nan 8.380 nan 0.000 0.487 345 N N 0.438 119.147 118.700 0.014 0.000 2.404 345 N HA 0.335 5.077 4.740 0.002 0.000 0.297 345 N C -0.304 175.246 175.510 0.066 0.000 1.163 345 N CA -0.445 52.629 53.050 0.041 0.000 0.864 345 N CB 0.881 39.402 38.487 0.057 0.000 1.247 345 N HN 0.513 nan 8.380 nan 0.000 0.510 346 N N -0.240 118.522 118.700 0.103 0.000 2.707 346 N HA -0.257 4.484 4.740 0.002 0.000 0.253 346 N C -1.036 174.507 175.510 0.056 0.000 0.998 346 N CA 0.560 53.656 53.050 0.077 0.000 0.751 346 N CB -0.695 37.833 38.487 0.068 0.000 0.920 346 N HN 0.526 nan 8.380 nan 0.000 0.539 347 N N -1.079 117.657 118.700 0.061 0.000 3.185 347 N HA 0.759 5.500 4.740 0.002 0.000 0.238 347 N C -0.597 174.959 175.510 0.077 0.000 1.451 347 N CA 0.429 53.519 53.050 0.066 0.000 0.888 347 N CB 1.616 40.138 38.487 0.059 0.000 1.413 347 N HN 0.248 nan 8.380 nan 0.000 0.511 348 G N -0.835 108.020 108.800 0.091 0.000 2.323 348 G HA2 0.469 4.430 3.960 0.002 0.000 0.291 348 G HA3 0.469 4.430 3.960 0.002 0.000 0.291 348 G C -2.060 172.910 174.900 0.116 0.000 1.278 348 G CA 0.182 45.337 45.100 0.093 0.000 0.860 348 G HN 0.971 nan 8.290 nan 0.000 0.504 349 V N -0.202 119.765 119.914 0.089 0.000 2.969 349 V HA 0.704 4.826 4.120 0.002 0.000 0.304 349 V C -0.349 175.682 176.094 -0.105 0.000 1.192 349 V CA -0.798 61.556 62.300 0.091 0.000 0.962 349 V CB 1.881 33.817 31.823 0.188 0.000 1.045 349 V HN 1.069 nan 8.190 nan 0.000 0.428 350 K N 3.466 123.552 120.400 -0.523 0.000 2.451 350 K HA 0.572 4.893 4.320 0.002 0.000 0.280 350 K C 0.066 176.559 176.600 -0.178 0.000 1.020 350 K CA 0.936 56.907 56.287 -0.527 0.000 1.008 350 K CB 0.667 32.508 32.500 -1.097 0.000 0.917 350 K HN 1.038 nan 8.250 nan 0.000 0.478 351 G N 2.401 111.175 108.800 -0.043 0.000 2.827 351 G HA2 0.686 4.648 3.960 0.002 0.000 0.296 351 G HA3 0.686 4.648 3.960 0.002 0.000 0.296 351 G C -1.574 173.414 174.900 0.148 0.000 1.362 351 G CA -0.812 44.341 45.100 0.088 0.000 0.809 351 G HN 0.640 nan 8.290 nan 0.000 0.522 352 F N -1.475 118.433 119.950 -0.071 0.000 2.831 352 F HA 0.883 5.411 4.527 0.002 0.000 0.318 352 F C -0.476 175.271 175.800 -0.088 0.000 1.174 352 F CA -0.905 57.038 58.000 -0.095 0.000 0.918 352 F CB 1.474 40.395 39.000 -0.132 0.000 1.364 352 F HN 1.255 nan 8.300 nan 0.000 0.475 353 S N -0.736 114.760 115.700 -0.340 0.000 2.595 353 S HA 0.654 5.125 4.470 0.002 0.000 0.270 353 S C -2.451 172.080 174.600 -0.114 0.000 1.145 353 S CA -0.851 57.159 58.200 -0.316 0.000 0.825 353 S CB 1.376 64.474 63.200 -0.170 0.000 1.107 353 S HN 0.859 nan 8.310 nan 0.000 0.461 354 Y N 0.730 121.093 120.300 0.105 0.000 2.338 354 Y HA 0.543 5.094 4.550 0.002 0.000 0.328 354 Y C -0.547 175.449 175.900 0.161 0.000 0.965 354 Y CA -0.718 57.409 58.100 0.044 0.000 1.208 354 Y CB 1.591 40.027 38.460 -0.041 0.000 1.132 354 Y HN 0.585 nan 8.280 nan 0.000 0.469 355 L N 4.254 125.681 121.223 0.341 0.000 2.272 355 L HA 0.386 4.727 4.340 0.002 0.000 0.284 355 L C -0.466 176.558 176.870 0.256 0.000 1.045 355 L CA -0.094 54.894 54.840 0.246 0.000 0.842 355 L CB 0.739 42.908 42.059 0.183 0.000 1.224 355 L HN 0.581 nan 8.230 nan 0.000 0.430 356 D N 2.724 123.247 120.400 0.205 0.000 3.060 356 D HA 0.386 5.027 4.640 0.002 0.000 0.326 356 D C 0.702 177.073 176.300 0.119 0.000 1.253 356 D CA 0.639 54.744 54.000 0.175 0.000 0.737 356 D CB 0.628 41.546 40.800 0.197 0.000 1.260 356 D HN 0.619 nan 8.370 nan 0.000 0.542 357 G N 0.037 108.891 108.800 0.091 0.000 2.583 357 G HA2 -0.376 3.585 3.960 0.002 0.000 0.292 357 G HA3 -0.376 3.585 3.960 0.002 0.000 0.292 357 G C 1.434 176.363 174.900 0.048 0.000 1.203 357 G CA 1.190 46.326 45.100 0.060 0.000 0.987 357 G HN 0.961 nan 8.290 nan 0.000 0.554 358 V N -1.428 118.509 119.914 0.038 0.000 2.626 358 V HA 0.051 4.172 4.120 0.002 0.000 0.252 358 V C 1.763 177.879 176.094 0.036 0.000 1.067 358 V CA 2.715 65.027 62.300 0.020 0.000 1.081 358 V CB -0.607 31.227 31.823 0.019 0.000 0.686 358 V HN 0.744 nan 8.190 nan 0.000 0.468 359 N N 1.148 119.900 118.700 0.086 0.000 2.878 359 N HA 0.082 4.823 4.740 0.002 0.000 0.282 359 N C -0.250 175.403 175.510 0.238 0.000 1.284 359 N CA 0.220 53.366 53.050 0.160 0.000 1.053 359 N CB -0.799 37.765 38.487 0.127 0.000 1.382 359 N HN 0.588 nan 8.380 nan 0.000 0.529 360 T N 0.509 115.152 114.554 0.149 0.000 2.758 360 T HA 0.319 4.671 4.350 0.002 0.000 0.285 360 T C -0.906 173.881 174.700 0.145 0.000 0.981 360 T CA -0.247 61.959 62.100 0.176 0.000 0.965 360 T CB 0.383 69.297 68.868 0.077 0.000 0.927 360 T HN 0.187 nan 8.240 nan 0.000 0.448 361 W N 3.413 124.797 121.300 0.140 0.000 2.702 361 W HA 0.656 5.318 4.660 0.002 0.000 0.331 361 W C -0.907 175.612 176.519 -0.001 0.000 1.049 361 W CA -0.857 56.571 57.345 0.139 0.000 1.230 361 W CB 1.128 30.797 29.460 0.349 0.000 1.408 361 W HN 0.347 nan 8.180 nan 0.000 0.492 362 L N 3.048 124.333 121.223 0.103 0.000 2.346 362 L HA 0.888 5.230 4.340 0.002 0.000 0.274 362 L C 0.603 177.294 176.870 -0.298 0.000 1.007 362 L CA -1.040 53.703 54.840 -0.162 0.000 0.818 362 L CB 1.449 43.418 42.059 -0.149 0.000 1.284 362 L HN 0.558 nan 8.230 nan 0.000 0.424 363 G N 1.835 110.271 108.800 -0.607 0.000 2.400 363 G HA2 0.842 4.803 3.960 0.002 0.000 0.333 363 G HA3 0.842 4.803 3.960 0.002 0.000 0.333 363 G C -0.987 173.576 174.900 -0.562 0.000 1.143 363 G CA -0.519 44.217 45.100 -0.608 0.000 0.914 363 G HN 0.770 nan 8.290 nan 0.000 0.480 364 R N -0.946 119.046 120.500 -0.845 0.000 2.690 364 R HA 0.595 4.937 4.340 0.002 0.000 0.269 364 R C -0.304 175.543 176.300 -0.756 0.000 1.037 364 R CA -0.905 54.838 56.100 -0.596 0.000 0.877 364 R CB 0.302 30.413 30.300 -0.316 0.000 1.255 364 R HN 0.645 nan 8.270 nan 0.000 0.467 365 T N -0.912 113.459 114.554 -0.304 0.000 2.898 365 T HA 0.281 4.632 4.350 0.002 0.000 0.301 365 T C 1.293 175.926 174.700 -0.112 0.000 1.049 365 T CA -0.665 61.375 62.100 -0.101 0.000 1.095 365 T CB 0.569 69.484 68.868 0.077 0.000 0.976 365 T HN 0.553 nan 8.240 nan 0.000 0.539 366 I N 0.774 121.317 120.570 -0.045 0.000 2.235 366 I HA -0.039 4.133 4.170 0.002 0.000 0.241 366 I C 2.002 178.112 176.117 -0.011 0.000 1.085 366 I CA 0.594 61.873 61.300 -0.036 0.000 1.378 366 I CB -0.335 37.660 38.000 -0.008 0.000 1.076 366 I HN 0.722 nan 8.210 nan 0.000 0.415 367 S N 1.456 117.169 115.700 0.021 0.000 2.560 367 S HA 0.059 4.531 4.470 0.002 0.000 0.284 367 S C 1.056 175.676 174.600 0.033 0.000 1.327 367 S CA -0.399 57.822 58.200 0.034 0.000 1.055 367 S CB 0.562 63.804 63.200 0.070 0.000 0.868 367 S HN 0.340 nan 8.310 nan 0.000 0.506 368 I N 2.167 122.753 120.570 0.026 0.000 3.728 368 I HA 0.342 4.513 4.170 0.002 0.000 0.307 368 I C 1.504 177.646 176.117 0.042 0.000 1.276 368 I CA 0.523 61.838 61.300 0.025 0.000 1.285 368 I CB -0.230 37.778 38.000 0.014 0.000 1.038 368 I HN 0.562 nan 8.210 nan 0.000 0.445 369 A N 1.023 123.876 122.820 0.054 0.000 1.973 369 A HA 0.351 4.673 4.320 0.002 0.000 0.210 369 A C 1.259 178.896 177.584 0.088 0.000 1.200 369 A CA 0.838 52.913 52.037 0.064 0.000 0.707 369 A CB -0.184 18.852 19.000 0.060 0.000 0.862 369 A HN 0.575 nan 8.150 nan 0.000 0.461 370 S N -1.576 114.197 115.700 0.122 0.000 2.720 370 S HA 0.572 5.044 4.470 0.002 0.000 0.287 370 S C -0.708 174.016 174.600 0.207 0.000 1.168 370 S CA -0.870 57.428 58.200 0.163 0.000 0.832 370 S CB 0.815 64.148 63.200 0.222 0.000 1.166 370 S HN 0.228 nan 8.310 nan 0.000 0.493 371 R N 1.084 121.724 120.500 0.234 0.000 3.688 371 R HA 0.444 4.785 4.340 0.002 0.000 0.194 371 R C -0.413 176.143 176.300 0.426 0.000 1.677 371 R CA -0.013 56.252 56.100 0.275 0.000 1.351 371 R CB -0.054 30.374 30.300 0.214 0.000 1.338 371 R HN 0.493 nan 8.270 nan 0.000 0.731 372 S N 0.759 116.660 115.700 0.336 0.000 2.557 372 S HA 0.650 5.121 4.470 0.002 0.000 0.291 372 S C -0.077 174.618 174.600 0.157 0.000 1.116 372 S CA 0.128 58.485 58.200 0.262 0.000 0.992 372 S CB 1.425 64.726 63.200 0.168 0.000 1.028 372 S HN 0.837 nan 8.310 nan 0.000 0.484 373 G N 2.627 111.509 108.800 0.136 0.000 2.888 373 G HA2 -0.126 3.835 3.960 0.002 0.000 0.441 373 G HA3 -0.126 3.835 3.960 0.002 0.000 0.441 373 G C -1.257 173.786 174.900 0.238 0.000 1.461 373 G CA 0.063 45.245 45.100 0.136 0.000 0.897 373 G HN 1.302 nan 8.290 nan 0.000 0.547 374 Y N 0.360 120.714 120.300 0.090 0.000 2.474 374 Y HA 0.526 5.077 4.550 0.002 0.000 0.326 374 Y C -0.348 175.603 175.900 0.085 0.000 1.160 374 Y CA -0.092 58.063 58.100 0.092 0.000 1.056 374 Y CB 1.423 39.964 38.460 0.135 0.000 1.330 374 Y HN 1.111 nan 8.280 nan 0.000 0.447 375 E N 4.987 125.000 120.200 -0.312 0.000 2.429 375 E HA 0.642 4.994 4.350 0.002 0.000 0.276 375 E C -1.739 174.749 176.600 -0.187 0.000 0.953 375 E CA -1.312 55.035 56.400 -0.089 0.000 0.787 375 E CB 2.447 32.117 29.700 -0.051 0.000 1.307 375 E HN 0.367 nan 8.360 nan 0.000 0.458 376 M N 2.136 121.749 119.600 0.022 0.000 2.311 376 M HA 0.471 4.952 4.480 0.002 0.000 0.325 376 M C -1.125 175.367 176.300 0.320 0.000 1.061 376 M CA -0.684 54.670 55.300 0.090 0.000 0.957 376 M CB 1.080 33.693 32.600 0.022 0.000 1.646 376 M HN 0.598 nan 8.290 nan 0.000 0.434 377 L N 2.384 123.741 121.223 0.224 0.000 2.385 377 L HA 0.528 4.870 4.340 0.002 0.000 0.273 377 L C 0.017 176.744 176.870 -0.237 0.000 0.990 377 L CA -0.698 54.151 54.840 0.016 0.000 0.821 377 L CB 2.413 44.430 42.059 -0.070 0.000 1.279 377 L HN 0.613 nan 8.230 nan 0.000 0.412 378 K N 2.883 122.808 120.400 -0.791 0.000 2.284 378 K HA 0.466 4.787 4.320 0.002 0.000 0.287 378 K C -1.248 175.049 176.600 -0.505 0.000 1.081 378 K CA -0.345 55.244 56.287 -1.163 0.000 0.910 378 K CB 0.871 32.410 32.500 -1.601 0.000 1.088 378 K HN 0.407 nan 8.250 nan 0.000 0.478 379 V N 7.541 127.260 119.914 -0.325 0.000 2.327 379 V HA 0.237 4.358 4.120 0.002 0.000 0.272 379 V C -2.344 173.671 176.094 -0.133 0.000 1.019 379 V CA -2.129 60.061 62.300 -0.185 0.000 0.814 379 V CB 1.019 32.766 31.823 -0.127 0.000 1.040 379 V HN 0.800 nan 8.190 nan 0.000 0.440 380 P HA 0.119 nan 4.420 nan 0.000 0.264 380 P C 0.515 177.793 177.300 -0.037 0.000 1.193 380 P CA 0.523 63.581 63.100 -0.070 0.000 0.763 380 P CB 0.174 31.837 31.700 -0.062 0.000 0.810 381 N N 1.392 120.087 118.700 -0.008 0.000 2.714 381 N HA -0.262 4.479 4.740 0.002 0.000 0.250 381 N C 1.070 176.580 175.510 0.000 0.000 1.117 381 N CA 0.991 54.044 53.050 0.005 0.000 0.719 381 N CB -1.506 36.983 38.487 0.002 0.000 1.081 381 N HN 0.512 nan 8.380 nan 0.000 0.557 382 A N 0.539 123.355 122.820 -0.007 0.000 1.927 382 A HA -0.196 4.126 4.320 0.002 0.000 0.220 382 A C 2.289 179.876 177.584 0.005 0.000 1.185 382 A CA 1.902 53.931 52.037 -0.013 0.000 0.639 382 A CB -0.354 18.634 19.000 -0.021 0.000 0.820 382 A HN 0.337 nan 8.150 nan 0.000 0.451 383 L N 0.011 121.248 121.223 0.024 0.000 2.083 383 L HA -0.104 4.238 4.340 0.002 0.000 0.209 383 L C 2.364 179.253 176.870 0.032 0.000 1.083 383 L CA 2.827 57.687 54.840 0.033 0.000 0.752 383 L CB -0.415 41.671 42.059 0.045 0.000 0.899 383 L HN 0.577 nan 8.230 nan 0.000 0.433 384 T N -5.222 109.346 114.554 0.024 0.000 3.010 384 T HA 0.153 4.504 4.350 0.002 0.000 0.257 384 T C 0.379 175.086 174.700 0.012 0.000 1.020 384 T CA -0.109 62.004 62.100 0.021 0.000 0.938 384 T CB -0.149 68.732 68.868 0.021 0.000 1.049 384 T HN 0.209 nan 8.240 nan 0.000 0.522 385 D N 2.976 123.378 120.400 0.003 0.000 2.460 385 D HA 0.193 4.834 4.640 0.002 0.000 0.232 385 D C 0.269 176.561 176.300 -0.014 0.000 1.079 385 D CA -0.592 53.405 54.000 -0.006 0.000 0.864 385 D CB 1.146 41.939 40.800 -0.012 0.000 1.048 385 D HN 0.220 nan 8.370 nan 0.000 0.523 386 D N 2.639 123.032 120.400 -0.011 0.000 2.379 386 D HA -0.096 4.545 4.640 0.002 0.000 0.243 386 D C 0.413 176.693 176.300 -0.034 0.000 1.088 386 D CA 0.527 54.515 54.000 -0.020 0.000 0.925 386 D CB 0.102 40.897 40.800 -0.008 0.000 0.888 386 D HN 0.355 nan 8.370 nan 0.000 0.529 387 K N -0.265 120.114 120.400 -0.034 0.000 2.520 387 K HA 0.088 4.409 4.320 0.002 0.000 0.206 387 K C -0.126 176.446 176.600 -0.047 0.000 1.122 387 K CA -0.190 56.073 56.287 -0.041 0.000 1.045 387 K CB 1.026 33.508 32.500 -0.030 0.000 0.932 387 K HN 0.103 nan 8.250 nan 0.000 0.571 388 S N 1.677 117.349 115.700 -0.047 0.000 2.537 388 S HA 0.202 4.674 4.470 0.002 0.000 0.286 388 S C 0.024 174.583 174.600 -0.068 0.000 1.299 388 S CA -0.217 57.951 58.200 -0.054 0.000 1.067 388 S CB 0.994 64.164 63.200 -0.049 0.000 0.864 388 S HN -0.032 nan 8.310 nan 0.000 0.494 389 K N 1.795 122.153 120.400 -0.071 0.000 2.433 389 K HA 0.603 4.925 4.320 0.002 0.000 0.252 389 K C -3.085 173.460 176.600 -0.092 0.000 1.015 389 K CA -2.351 53.889 56.287 -0.078 0.000 0.860 389 K CB 1.142 33.603 32.500 -0.065 0.000 1.359 389 K HN 0.297 nan 8.250 nan 0.000 0.452 390 P HA 0.149 nan 4.420 nan 0.000 0.275 390 P C 0.321 177.551 177.300 -0.115 0.000 1.228 390 P CA 0.032 63.057 63.100 -0.126 0.000 0.786 390 P CB 0.594 32.231 31.700 -0.106 0.000 0.927 391 T N -1.785 112.675 114.554 -0.156 0.000 2.975 391 T HA 0.214 4.565 4.350 0.002 0.000 0.257 391 T C 0.344 174.986 174.700 -0.098 0.000 1.003 391 T CA 0.055 62.087 62.100 -0.114 0.000 0.932 391 T CB 0.282 69.084 68.868 -0.111 0.000 1.087 391 T HN 0.469 nan 8.240 nan 0.000 0.512 395 Q N -0.286 119.790 119.800 0.460 0.000 2.281 395 Q HA 0.562 4.903 4.340 0.002 0.000 0.263 395 Q C -1.077 175.108 176.000 0.309 0.000 0.989 395 Q CA -0.537 55.513 55.803 0.411 0.000 0.852 395 Q CB 1.973 31.031 28.738 0.533 0.000 1.337 395 Q HN 0.566 nan 8.270 nan 0.000 0.418 396 T N 4.822 119.534 114.554 0.264 0.000 2.856 396 T HA 0.292 4.643 4.350 0.002 0.000 0.292 396 T C 0.796 175.678 174.700 0.302 0.000 0.980 396 T CA -0.348 61.888 62.100 0.226 0.000 1.091 396 T CB 0.546 69.516 68.868 0.169 0.000 0.936 396 T HN 0.500 nan 8.240 nan 0.000 0.503 397 I N 2.057 122.828 120.570 0.336 0.000 3.300 397 I HA 0.220 4.391 4.170 0.002 0.000 0.279 397 I C 0.383 176.727 176.117 0.380 0.000 1.172 397 I CA 0.642 62.206 61.300 0.441 0.000 1.431 397 I CB 0.046 38.364 38.000 0.530 0.000 1.240 397 I HN 0.293 nan 8.210 nan 0.000 0.453 398 V N 2.722 122.818 119.914 0.303 0.000 2.760 398 V HA 0.383 4.504 4.120 0.002 0.000 0.309 398 V C -0.032 176.141 176.094 0.132 0.000 1.077 398 V CA -0.782 61.644 62.300 0.210 0.000 0.910 398 V CB 2.907 34.879 31.823 0.248 0.000 1.008 398 V HN 0.012 nan 8.190 nan 0.000 0.424 399 L N 2.636 123.891 121.223 0.054 0.000 2.461 399 L HA 0.244 4.586 4.340 0.002 0.000 0.272 399 L C 1.683 178.547 176.870 -0.011 0.000 1.197 399 L CA 0.206 55.054 54.840 0.013 0.000 0.836 399 L CB 0.142 42.185 42.059 -0.027 0.000 1.105 399 L HN 0.784 nan 8.230 nan 0.000 0.477 400 N N 0.157 118.845 118.700 -0.021 0.000 2.585 400 N HA -0.118 4.623 4.740 0.002 0.000 0.188 400 N C 0.818 176.248 175.510 -0.135 0.000 1.102 400 N CA 0.966 53.987 53.050 -0.048 0.000 0.920 400 N CB 0.269 38.737 38.487 -0.032 0.000 0.963 400 N HN 0.794 nan 8.380 nan 0.000 0.447 401 T N -3.102 111.361 114.554 -0.151 0.000 3.206 401 T HA 0.226 4.578 4.350 0.002 0.000 0.253 401 T C -0.324 174.180 174.700 -0.326 0.000 1.042 401 T CA -0.315 61.645 62.100 -0.234 0.000 0.931 401 T CB 0.322 69.096 68.868 -0.158 0.000 1.029 401 T HN -0.049 nan 8.240 nan 0.000 0.564 402 D N 0.258 120.484 120.400 -0.289 0.000 2.671 402 D HA 0.264 4.905 4.640 0.002 0.000 0.232 402 D C -0.921 175.262 176.300 -0.194 0.000 1.114 402 D CA -0.644 53.193 54.000 -0.273 0.000 0.858 402 D CB 1.617 42.367 40.800 -0.084 0.000 1.544 402 D HN 0.350 nan 8.370 nan 0.000 0.471 403 W N 1.454 122.787 121.300 0.056 0.000 2.216 403 W HA 0.209 4.870 4.660 0.002 0.000 0.326 403 W C 1.399 177.976 176.519 0.096 0.000 1.319 403 W CA -0.295 57.090 57.345 0.066 0.000 1.213 403 W CB 0.836 30.323 29.460 0.045 0.000 1.171 403 W HN 0.302 nan 8.180 nan 0.000 0.557 404 S N 1.959 117.913 115.700 0.423 0.000 3.986 404 S HA 0.981 5.452 4.470 0.002 0.000 0.228 404 S C 0.251 175.013 174.600 0.271 0.000 1.044 404 S CA -0.102 58.285 58.200 0.312 0.000 1.556 404 S CB 1.372 64.785 63.200 0.355 0.000 1.056 404 S HN 0.919 nan 8.310 nan 0.000 0.715 405 G N -0.641 108.326 108.800 0.278 0.000 2.491 405 G HA2 0.278 4.239 3.960 0.002 0.000 0.183 405 G HA3 0.278 4.239 3.960 0.002 0.000 0.183 405 G C -1.607 173.532 174.900 0.398 0.000 1.221 405 G CA -0.706 44.561 45.100 0.279 0.000 0.996 405 G HN 0.563 nan 8.290 nan 0.000 0.474 406 Y N 1.623 122.018 120.300 0.158 0.000 2.607 406 Y HA 0.474 5.025 4.550 0.002 0.000 0.348 406 Y C 1.283 177.242 175.900 0.098 0.000 1.261 406 Y CA -0.143 58.061 58.100 0.172 0.000 1.480 406 Y CB 0.823 39.421 38.460 0.230 0.000 1.358 406 Y HN 0.920 nan 8.280 nan 0.000 0.630 407 S N -0.231 115.525 115.700 0.093 0.000 2.537 407 S HA 0.902 5.374 4.470 0.002 0.000 0.270 407 S C -0.568 173.799 174.600 -0.388 0.000 1.142 407 S CA -0.360 57.662 58.200 -0.298 0.000 0.870 407 S CB 2.003 65.159 63.200 -0.073 0.000 1.112 407 S HN 1.061 nan 8.310 nan 0.000 0.466 408 G N 0.608 108.751 108.800 -1.094 0.000 2.649 408 G HA2 0.692 4.653 3.960 0.002 0.000 0.290 408 G HA3 0.692 4.653 3.960 0.002 0.000 0.290 408 G C -0.976 173.554 174.900 -0.617 0.000 1.426 408 G CA -0.315 44.466 45.100 -0.532 0.000 0.794 408 G HN 1.455 nan 8.290 nan 0.000 0.483 409 S N -1.040 114.551 115.700 -0.181 0.000 2.608 409 S HA 0.911 5.382 4.470 0.002 0.000 0.291 409 S C -0.671 174.101 174.600 0.288 0.000 1.146 409 S CA -0.611 57.559 58.200 -0.050 0.000 1.043 409 S CB 1.441 64.611 63.200 -0.050 0.000 1.037 409 S HN 1.862 nan 8.310 nan 0.000 0.520 410 F N -1.536 118.490 119.950 0.127 0.000 2.744 410 F HA 0.772 5.300 4.527 0.002 0.000 0.311 410 F C -1.593 174.266 175.800 0.098 0.000 1.144 410 F CA -1.269 56.806 58.000 0.125 0.000 0.938 410 F CB 1.067 40.147 39.000 0.134 0.000 1.292 410 F HN 0.621 nan 8.300 nan 0.000 0.444 411 M N 2.050 121.672 119.600 0.037 0.000 2.569 411 M HA 0.284 4.765 4.480 0.002 0.000 0.279 411 M C -1.165 175.176 176.300 0.070 0.000 1.253 411 M CA -0.667 54.553 55.300 -0.134 0.000 0.867 411 M CB 2.363 34.881 32.600 -0.137 0.000 1.727 411 M HN 0.897 nan 8.290 nan 0.000 0.467 412 D N 0.804 121.236 120.400 0.054 0.000 2.311 412 D HA 0.860 5.501 4.640 0.002 0.000 0.284 412 D C -0.674 175.647 176.300 0.036 0.000 1.182 412 D CA 0.509 54.628 54.000 0.198 0.000 1.111 412 D CB 0.978 41.920 40.800 0.236 0.000 1.176 412 D HN 0.897 nan 8.370 nan 0.000 0.539 413 A N -1.371 121.582 122.820 0.223 0.000 2.563 413 A HA 0.223 4.544 4.320 0.002 0.000 0.527 413 A C -0.676 176.982 177.584 0.123 0.000 0.593 413 A CA -0.546 51.592 52.037 0.167 0.000 0.401 413 A CB -0.717 18.368 19.000 0.143 0.000 2.825 413 A HN 0.347 nan 8.150 nan 0.000 0.490 414 E N -0.018 120.236 120.200 0.090 0.000 2.376 414 E HA 0.627 4.978 4.350 0.002 0.000 0.254 414 E C 0.790 177.412 176.600 0.037 0.000 1.213 414 E CA 0.895 57.332 56.400 0.060 0.000 0.945 414 E CB 0.834 30.562 29.700 0.047 0.000 1.057 414 E HN 2.455 nan 8.360 nan 0.000 0.479 415 G N 0.533 109.342 108.800 0.014 0.000 2.525 415 G HA2 -0.157 3.805 3.960 0.002 0.000 0.685 415 G HA3 -0.157 3.805 3.960 0.002 0.000 0.685 415 G C -0.155 174.721 174.900 -0.040 0.000 1.290 415 G CA -0.229 44.864 45.100 -0.011 0.000 0.915 415 G HN 0.400 nan 8.290 nan 0.000 0.548 416 E N -1.045 119.117 120.200 -0.062 0.000 2.476 416 E HA 0.350 4.701 4.350 0.002 0.000 0.199 416 E C 1.030 177.533 176.600 -0.161 0.000 1.021 416 E CA 0.823 57.166 56.400 -0.095 0.000 0.907 416 E CB 0.259 29.918 29.700 -0.068 0.000 0.974 416 E HN 1.023 nan 8.360 nan 0.000 0.489 417 c N -1.554 116.951 118.600 -0.159 0.000 3.154 417 c HA 0.604 5.176 4.570 0.002 0.000 0.312 417 c C -0.886 173.113 174.090 -0.152 0.000 1.349 417 c CA -1.434 54.768 56.329 -0.211 0.000 1.518 417 c CB 0.275 42.713 42.510 -0.119 0.000 1.934 417 c HN -0.011 nan 8.230 nan 0.000 0.462 418 Y N 0.920 121.190 120.300 -0.050 0.000 2.327 418 Y HA 0.538 5.089 4.550 0.002 0.000 0.336 418 Y C 0.926 176.753 175.900 -0.122 0.000 1.035 418 Y CA -0.348 57.712 58.100 -0.065 0.000 1.165 418 Y CB 0.542 38.987 38.460 -0.025 0.000 1.181 418 Y HN 0.729 nan 8.280 nan 0.000 0.494 419 R N 2.949 123.464 120.500 0.025 0.000 2.210 419 R HA 0.595 4.936 4.340 0.002 0.000 0.338 419 R C -0.293 175.852 176.300 -0.259 0.000 1.062 419 R CA -0.489 55.528 56.100 -0.138 0.000 0.902 419 R CB 0.200 30.435 30.300 -0.110 0.000 1.050 419 R HN 0.827 nan 8.270 nan 0.000 0.461 420 A N 4.063 126.635 122.820 -0.413 0.000 2.511 420 A HA 0.255 4.577 4.320 0.002 0.000 0.242 420 A C -0.360 176.967 177.584 -0.429 0.000 1.069 420 A CA -0.200 51.441 52.037 -0.660 0.000 0.763 420 A CB 0.144 18.338 19.000 -1.344 0.000 1.001 420 A HN 0.888 nan 8.150 nan 0.000 0.498 421 c N 0.475 118.817 118.600 -0.429 0.000 3.154 421 c HA 0.935 5.507 4.570 0.002 0.000 0.312 421 c C -0.686 173.155 174.090 -0.414 0.000 1.349 421 c CA -0.472 55.492 56.329 -0.608 0.000 1.518 421 c CB 1.194 42.775 42.510 -1.550 0.000 1.934 421 c HN 1.071 nan 8.230 nan 0.000 0.462 422 F N -0.320 119.320 119.950 -0.517 0.000 2.741 422 F HA 0.771 5.299 4.527 0.002 0.000 0.311 422 F C -1.415 174.302 175.800 -0.139 0.000 1.149 422 F CA -1.202 56.481 58.000 -0.528 0.000 0.930 422 F CB 0.796 39.081 39.000 -1.191 0.000 1.312 422 F HN 0.720 nan 8.300 nan 0.000 0.450 423 Y N -0.206 120.110 120.300 0.025 0.000 2.576 423 Y HA 0.898 5.449 4.550 0.002 0.000 0.346 423 Y C -1.958 173.937 175.900 -0.008 0.000 1.018 423 Y CA -1.998 56.064 58.100 -0.063 0.000 1.050 423 Y CB 1.614 40.017 38.460 -0.094 0.000 1.280 423 Y HN 0.598 nan 8.280 nan 0.000 0.474 424 V N 1.880 121.791 119.914 -0.005 0.000 2.588 424 V HA 0.312 4.433 4.120 0.002 0.000 0.304 424 V C -0.597 175.581 176.094 0.139 0.000 1.042 424 V CA -1.011 61.239 62.300 -0.084 0.000 0.877 424 V CB 1.571 33.238 31.823 -0.259 0.000 0.996 424 V HN 0.888 nan 8.190 nan 0.000 0.425 425 E N 4.607 124.936 120.200 0.215 0.000 2.194 425 E HA 0.388 4.739 4.350 0.002 0.000 0.284 425 E C -1.144 175.549 176.600 0.154 0.000 1.035 425 E CA -0.522 56.000 56.400 0.204 0.000 0.836 425 E CB 0.901 30.751 29.700 0.250 0.000 1.070 425 E HN 0.646 nan 8.360 nan 0.000 0.401 426 L N 7.172 128.474 121.223 0.133 0.000 2.314 426 L HA 0.364 4.706 4.340 0.002 0.000 0.275 426 L C -0.034 176.921 176.870 0.141 0.000 1.068 426 L CA -0.526 54.409 54.840 0.160 0.000 0.894 426 L CB 0.158 42.311 42.059 0.158 0.000 1.275 426 L HN 0.513 nan 8.230 nan 0.000 0.432 427 I N 3.560 124.204 120.570 0.124 0.000 2.496 427 I HA 0.211 4.382 4.170 0.002 0.000 0.285 427 I C 0.313 176.455 176.117 0.042 0.000 1.080 427 I CA -0.063 61.267 61.300 0.050 0.000 1.404 427 I CB 0.321 38.301 38.000 -0.034 0.000 1.403 427 I HN 0.491 nan 8.210 nan 0.000 0.539 428 R N 4.096 124.635 120.500 0.064 0.000 2.807 428 R HA 0.778 5.119 4.340 0.002 0.000 0.276 428 R C 0.167 176.467 176.300 -0.000 0.000 0.979 428 R CA -0.443 55.703 56.100 0.076 0.000 0.928 428 R CB 1.506 31.951 30.300 0.241 0.000 1.191 428 R HN 0.906 nan 8.270 nan 0.000 0.471 429 G N 1.619 110.233 108.800 -0.310 0.000 2.484 429 G HA2 -0.244 3.717 3.960 0.002 0.000 0.225 429 G HA3 -0.244 3.717 3.960 0.002 0.000 0.225 429 G C -0.864 173.771 174.900 -0.442 0.000 1.250 429 G CA -0.686 44.048 45.100 -0.610 0.000 0.926 429 G HN 0.502 nan 8.290 nan 0.000 0.581 430 R N 1.683 121.956 120.500 -0.378 0.000 2.590 430 R HA 0.350 4.691 4.340 0.002 0.000 0.274 430 R C -1.118 175.026 176.300 -0.260 0.000 1.061 430 R CA -0.590 55.325 56.100 -0.309 0.000 1.081 430 R CB 0.987 31.132 30.300 -0.259 0.000 0.984 430 R HN 0.435 nan 8.270 nan 0.000 0.448 431 P HA 0.017 nan 4.420 nan 0.000 0.245 431 P C 0.078 177.197 177.300 -0.301 0.000 1.199 431 P CA 0.541 63.489 63.100 -0.252 0.000 0.807 431 P CB 0.521 32.111 31.700 -0.184 0.000 1.002 432 K N 0.878 121.023 120.400 -0.426 0.000 2.148 432 K HA -0.023 4.298 4.320 0.002 0.000 0.204 432 K C 0.693 177.103 176.600 -0.317 0.000 1.050 432 K CA 0.971 56.975 56.287 -0.471 0.000 0.942 432 K CB -0.120 31.728 32.500 -1.088 0.000 0.724 432 K HN 0.425 nan 8.250 nan 0.000 0.446 433 E N 1.860 121.844 120.200 -0.360 0.000 2.546 433 E HA 0.027 4.378 4.350 0.002 0.000 0.227 433 E C -0.625 175.752 176.600 -0.373 0.000 1.009 433 E CA -0.220 56.015 56.400 -0.275 0.000 0.813 433 E CB 0.636 30.189 29.700 -0.244 0.000 1.269 433 E HN 0.157 nan 8.360 nan 0.000 0.432 434 D N 1.177 121.376 120.400 -0.334 0.000 2.336 434 D HA -0.074 4.567 4.640 0.002 0.000 0.229 434 D C 0.972 176.977 176.300 -0.493 0.000 1.061 434 D CA 0.107 53.851 54.000 -0.427 0.000 0.875 434 D CB 0.191 40.769 40.800 -0.371 0.000 0.904 434 D HN 0.118 nan 8.370 nan 0.000 0.525 435 K N 0.039 120.208 120.400 -0.384 0.000 2.288 435 K HA 0.018 4.339 4.320 0.002 0.000 0.201 435 K C 0.792 177.145 176.600 -0.412 0.000 1.048 435 K CA 0.628 56.716 56.287 -0.333 0.000 0.956 435 K CB 0.257 32.643 32.500 -0.190 0.000 0.746 435 K HN 0.268 nan 8.250 nan 0.000 0.461 436 V N -3.509 116.075 119.914 -0.550 0.000 2.850 436 V HA 0.271 4.393 4.120 0.002 0.000 0.315 436 V C -0.034 175.646 176.094 -0.691 0.000 1.064 436 V CA -1.015 60.915 62.300 -0.618 0.000 0.979 436 V CB 1.130 32.280 31.823 -1.121 0.000 1.039 436 V HN 0.184 nan 8.190 nan 0.000 0.452 437 W N 0.882 121.971 121.300 -0.352 0.000 3.278 437 W HA 0.347 5.008 4.660 0.002 0.000 0.308 437 W C 0.748 177.197 176.519 -0.116 0.000 1.253 437 W CA -0.549 56.684 57.345 -0.187 0.000 1.759 437 W CB 0.297 29.723 29.460 -0.056 0.000 1.093 437 W HN 0.786 nan 8.180 nan 0.000 0.648 438 W N -0.354 120.982 121.300 0.060 0.000 2.594 438 W HA 0.783 5.444 4.660 0.003 0.000 0.365 438 W C -0.757 175.699 176.519 -0.105 0.000 1.196 438 W CA -0.945 56.385 57.345 -0.024 0.000 1.258 438 W CB 0.264 29.698 29.460 -0.043 0.000 1.405 438 W HN -0.527 nan 8.180 nan 0.000 0.640 439 T N 1.369 116.160 114.554 0.394 0.000 2.991 439 T HA 0.407 4.758 4.350 0.002 0.000 0.303 439 T C -0.944 173.908 174.700 0.253 0.000 1.015 439 T CA -0.200 62.040 62.100 0.232 0.000 1.007 439 T CB 2.064 70.944 68.868 0.020 0.000 1.034 439 T HN 0.529 nan 8.240 nan 0.000 0.446 440 S N 2.094 117.943 115.700 0.249 0.000 2.929 440 S HA 0.802 5.274 4.470 0.002 0.000 0.311 440 S C -1.784 172.844 174.600 0.047 0.000 1.213 440 S CA -0.721 57.508 58.200 0.048 0.000 0.908 440 S CB 1.262 64.365 63.200 -0.162 0.000 1.287 440 S HN 0.952 nan 8.310 nan 0.000 0.594 441 N N -0.398 118.303 118.700 0.001 0.000 3.227 441 N HA 0.402 5.143 4.740 0.002 0.000 0.241 441 N C -1.464 174.063 175.510 0.029 0.000 1.480 441 N CA -0.325 52.746 53.050 0.036 0.000 0.886 441 N CB 1.138 39.645 38.487 0.033 0.000 1.406 441 N HN 0.715 nan 8.380 nan 0.000 0.514 442 S N -0.469 115.269 115.700 0.065 0.000 2.745 442 S HA 0.814 5.285 4.470 0.002 0.000 0.306 442 S C -0.644 173.992 174.600 0.060 0.000 1.137 442 S CA -0.754 57.489 58.200 0.073 0.000 0.900 442 S CB 1.341 64.600 63.200 0.098 0.000 1.176 442 S HN 0.548 nan 8.310 nan 0.000 0.520 443 I N 0.660 121.252 120.570 0.036 0.000 2.608 443 I HA 0.685 4.857 4.170 0.002 0.000 0.295 443 I C -1.177 174.920 176.117 -0.033 0.000 1.049 443 I CA -1.111 60.141 61.300 -0.080 0.000 1.063 443 I CB 2.129 39.839 38.000 -0.484 0.000 1.248 443 I HN 0.535 nan 8.210 nan 0.000 0.424 444 V N 4.807 124.704 119.914 -0.028 0.000 2.789 444 V HA 0.797 4.919 4.120 0.002 0.000 0.311 444 V C -0.772 175.267 176.094 -0.092 0.000 1.073 444 V CA -0.047 62.231 62.300 -0.038 0.000 0.921 444 V CB 2.268 34.093 31.823 0.004 0.000 1.009 444 V HN 0.889 nan 8.190 nan 0.000 0.426 445 S N 7.534 123.169 115.700 -0.108 0.000 2.546 445 S HA 0.848 5.320 4.470 0.002 0.000 0.274 445 S C -1.062 173.371 174.600 -0.279 0.000 1.121 445 S CA -0.946 57.168 58.200 -0.144 0.000 0.887 445 S CB 2.051 65.407 63.200 0.260 0.000 1.094 445 S HN 0.705 nan 8.310 nan 0.000 0.474 446 M N 1.247 120.427 119.600 -0.699 0.000 2.658 446 M HA 0.630 5.111 4.480 0.002 0.000 0.295 446 M C -1.020 174.944 176.300 -0.560 0.000 1.248 446 M CA -0.429 54.514 55.300 -0.594 0.000 0.843 446 M CB 1.531 33.750 32.600 -0.635 0.000 1.749 446 M HN 0.820 nan 8.290 nan 0.000 0.464 447 c N 0.276 118.578 118.600 -0.498 0.000 2.971 447 c HA 0.725 5.297 4.570 0.002 0.000 0.310 447 c C 0.522 174.355 174.090 -0.428 0.000 1.285 447 c CA -0.697 55.362 56.329 -0.449 0.000 1.593 447 c CB 2.183 44.364 42.510 -0.549 0.000 2.076 447 c HN 1.000 nan 8.230 nan 0.000 0.472 448 S N 0.943 116.329 115.700 -0.522 0.000 2.601 448 S HA 0.623 5.094 4.470 0.002 0.000 0.271 448 S C -0.385 173.971 174.600 -0.406 0.000 1.305 448 S CA -0.238 57.439 58.200 -0.872 0.000 1.022 448 S CB 1.258 63.746 63.200 -1.187 0.000 0.940 448 S HN 0.913 nan 8.310 nan 0.000 0.525 449 S N 0.031 115.468 115.700 -0.439 0.000 2.542 449 S HA 0.523 4.994 4.470 0.002 0.000 0.293 449 S C 0.860 175.256 174.600 -0.339 0.000 1.089 449 S CA -0.165 57.902 58.200 -0.221 0.000 0.961 449 S CB 1.370 64.522 63.200 -0.081 0.000 1.062 449 S HN 1.004 nan 8.310 nan 0.000 0.483 450 T N 0.292 114.700 114.554 -0.243 0.000 3.113 450 T HA 0.220 4.571 4.350 0.002 0.000 0.256 450 T C 0.421 174.960 174.700 -0.268 0.000 1.131 450 T CA 0.146 62.092 62.100 -0.255 0.000 1.074 450 T CB -0.129 68.648 68.868 -0.152 0.000 0.944 450 T HN 0.474 nan 8.240 nan 0.000 0.516 451 E N 0.964 121.044 120.200 -0.199 0.000 2.342 451 E HA 0.366 4.718 4.350 0.002 0.000 0.257 451 E C -0.994 175.470 176.600 -0.228 0.000 1.150 451 E CA -0.870 55.473 56.400 -0.095 0.000 0.926 451 E CB 0.434 30.128 29.700 -0.010 0.000 1.074 451 E HN 0.382 nan 8.360 nan 0.000 0.449 452 F N 1.229 121.195 119.950 0.026 0.000 2.318 452 F HA 0.255 4.784 4.527 0.002 0.000 0.356 452 F C 0.207 176.047 175.800 0.067 0.000 1.109 452 F CA -0.343 57.690 58.000 0.055 0.000 1.234 452 F CB 0.128 39.166 39.000 0.064 0.000 1.545 452 F HN -0.011 nan 8.300 nan 0.000 0.534 453 L N 1.670 122.986 121.223 0.156 0.000 2.417 453 L HA 0.401 4.742 4.340 0.002 0.000 0.268 453 L C 1.224 178.205 176.870 0.186 0.000 1.158 453 L CA -0.560 54.374 54.840 0.155 0.000 0.819 453 L CB 0.404 42.548 42.059 0.141 0.000 1.112 453 L HN 0.539 nan 8.230 nan 0.000 0.458 454 G N 1.531 110.423 108.800 0.154 0.000 2.594 454 G HA2 0.281 4.242 3.960 0.002 0.000 0.243 454 G HA3 0.281 4.242 3.960 0.002 0.000 0.243 454 G C -0.482 174.537 174.900 0.198 0.000 1.229 454 G CA -0.439 44.749 45.100 0.147 0.000 0.843 454 G HN 0.733 nan 8.290 nan 0.000 0.578 455 Q N -0.747 119.181 119.800 0.212 0.000 2.248 455 Q HA 0.631 4.972 4.340 0.002 0.000 0.263 455 Q C -1.415 174.766 176.000 0.302 0.000 1.007 455 Q CA -1.054 54.925 55.803 0.294 0.000 0.877 455 Q CB 2.352 31.269 28.738 0.298 0.000 1.315 455 Q HN 0.513 nan 8.270 nan 0.000 0.454 456 W N 1.858 123.227 121.300 0.116 0.000 3.032 456 W HA 0.343 5.004 4.660 0.002 0.000 0.341 456 W C -1.677 174.727 176.519 -0.191 0.000 1.202 456 W CA -1.013 56.261 57.345 -0.119 0.000 1.132 456 W CB 1.789 31.044 29.460 -0.341 0.000 1.465 456 W HN 0.879 nan 8.180 nan 0.000 0.576 457 D N 0.512 120.726 120.400 -0.311 0.000 2.198 457 D HA 0.298 4.940 4.640 0.002 0.000 0.247 457 D C -1.235 174.565 176.300 -0.832 0.000 1.010 457 D CA -0.382 53.426 54.000 -0.320 0.000 0.880 457 D CB 1.468 42.173 40.800 -0.158 0.000 1.209 457 D HN 0.370 nan 8.370 nan 0.000 0.451 458 W N 2.036 123.274 121.300 -0.103 0.000 2.416 458 W HA 0.292 4.954 4.660 0.003 0.000 0.294 458 W C -2.205 174.276 176.519 -0.063 0.000 0.966 458 W CA -1.566 55.705 57.345 -0.124 0.000 1.686 458 W CB 1.200 30.651 29.460 -0.016 0.000 1.612 458 W HN 0.175 nan 8.180 nan 0.000 0.420 459 P HA 0.057 nan 4.420 nan 0.000 0.276 459 P C 0.594 177.954 177.300 0.101 0.000 1.261 459 P CA 0.001 63.134 63.100 0.055 0.000 0.800 459 P CB 1.742 33.427 31.700 -0.025 0.000 1.066 460 D N 0.474 120.947 120.400 0.122 0.000 2.104 460 D HA -0.134 4.508 4.640 0.002 0.000 0.194 460 D C 1.453 177.826 176.300 0.122 0.000 0.994 460 D CA 2.811 56.894 54.000 0.138 0.000 0.830 460 D CB -0.673 40.225 40.800 0.162 0.000 0.959 460 D HN 0.685 nan 8.370 nan 0.000 0.452 461 G N -0.938 107.921 108.800 0.098 0.000 2.195 461 G HA2 -0.164 3.798 3.960 0.002 0.000 0.246 461 G HA3 -0.164 3.798 3.960 0.002 0.000 0.246 461 G C 0.392 175.364 174.900 0.121 0.000 0.984 461 G CA 0.491 45.641 45.100 0.084 0.000 0.633 461 G HN 0.794 nan 8.290 nan 0.000 0.525 462 A N 0.223 123.145 122.820 0.170 0.000 2.340 462 A HA 0.677 4.999 4.320 0.002 0.000 0.268 462 A C 0.408 178.102 177.584 0.183 0.000 1.100 462 A CA -0.075 52.109 52.037 0.245 0.000 0.803 462 A CB 0.513 19.735 19.000 0.370 0.000 1.043 462 A HN 0.279 nan 8.150 nan 0.000 0.488 463 K N 2.810 123.287 120.400 0.129 0.000 2.292 463 K HA 0.251 4.572 4.320 0.002 0.000 0.270 463 K C 0.455 177.115 176.600 0.101 0.000 1.062 463 K CA -0.617 55.614 56.287 -0.092 0.000 0.916 463 K CB 1.015 33.109 32.500 -0.676 0.000 1.166 463 K HN 0.617 nan 8.250 nan 0.000 0.458 464 I N 3.017 123.681 120.570 0.156 0.000 2.248 464 I HA -0.305 3.867 4.170 0.002 0.000 0.248 464 I C 2.170 178.433 176.117 0.243 0.000 1.107 464 I CA 1.609 63.056 61.300 0.246 0.000 1.373 464 I CB -0.469 37.565 38.000 0.057 0.000 1.055 464 I HN 0.678 nan 8.210 nan 0.000 0.418 465 E N 0.565 120.806 120.200 0.068 0.000 2.187 465 E HA -0.276 4.076 4.350 0.002 0.000 0.199 465 E C 2.059 178.772 176.600 0.188 0.000 1.004 465 E CA 1.548 57.985 56.400 0.062 0.000 0.813 465 E CB -1.084 28.594 29.700 -0.036 0.000 0.736 465 E HN 0.445 nan 8.360 nan 0.000 0.468 466 Y N -0.090 120.283 120.300 0.122 0.000 2.333 466 Y HA -0.041 4.511 4.550 0.002 0.000 0.290 466 Y C 2.009 177.882 175.900 -0.045 0.000 1.144 466 Y CA 0.211 58.307 58.100 -0.008 0.000 1.228 466 Y CB -0.766 37.621 38.460 -0.122 0.000 0.985 466 Y HN -0.001 nan 8.280 nan 0.000 0.542 467 F N -0.807 119.314 119.950 0.285 0.000 2.789 467 F HA 0.075 4.603 4.527 0.002 0.000 0.300 467 F C 1.053 176.971 175.800 0.198 0.000 1.132 467 F CA -0.012 58.151 58.000 0.272 0.000 1.404 467 F CB -0.225 39.026 39.000 0.419 0.000 1.114 467 F HN -0.179 nan 8.300 nan 0.000 0.584 468 L N 0.000 121.396 121.223 0.288 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.950 54.840 0.183 0.000 0.813 468 L CB 0.000 42.130 42.059 0.119 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502