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 1mwe_1_A DATA FIRST_RESID 82 DATA SEQUENCE RDFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VScDPDEcRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRALISW PLSSPPTYNS RVEcIGWSST DATA SEQUENCE ScHDGKTRMS IcISGPNNNA SAVIWYNRRP VTEINTWARN ILRTQESEcV DATA SEQUENCE cHNGVcPVVF TDGSATGPAE TRIYYFKEGK ILKWEPLAGT AKHIEEcScY DATA SEQUENCE GERAEITcTc RDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPNDP DATA SEQUENCE TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW LGRTISIASR SGYEMLKVPN DATA SEQUENCE ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM WAEGEcYRAc FYVELIRGRP DATA SEQUENCE KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG 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 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.265 176.300 -0.058 0.000 0.893 82 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 82 R CB 0.000 30.319 30.300 0.031 0.000 0.687 83 D N 0.281 120.674 120.400 -0.011 0.000 2.350 83 D HA 0.451 5.093 4.640 0.002 0.000 0.238 83 D C -0.602 175.720 176.300 0.036 0.000 0.989 83 D CA -0.477 53.489 54.000 -0.058 0.000 0.921 83 D CB 1.028 41.845 40.800 0.029 0.000 1.297 83 D HN -0.184 nan 8.370 nan 0.000 0.490 84 F N 1.209 121.242 119.950 0.139 0.000 2.518 84 F HA 0.082 4.611 4.527 0.003 0.000 0.359 84 F C 1.359 177.257 175.800 0.163 0.000 1.118 84 F CA -0.313 57.786 58.000 0.164 0.000 1.287 84 F CB -0.034 39.029 39.000 0.106 0.000 1.132 84 F HN 0.137 nan 8.300 nan 0.000 0.587 85 N N 2.600 121.571 118.700 0.451 0.000 2.518 85 N HA 0.111 4.852 4.740 0.002 0.000 0.266 85 N C -1.076 174.517 175.510 0.138 0.000 1.196 85 N CA -0.097 53.121 53.050 0.280 0.000 0.947 85 N CB 0.290 38.921 38.487 0.241 0.000 1.098 85 N HN 0.422 nan 8.380 nan 0.000 0.450 86 N N 2.751 121.505 118.700 0.091 0.000 2.284 86 N HA 0.275 5.016 4.740 0.002 0.000 0.300 86 N C -0.806 174.875 175.510 0.284 0.000 1.047 86 N CA -0.487 52.602 53.050 0.064 0.000 0.821 86 N CB 1.453 39.930 38.487 -0.016 0.000 1.337 86 N HN 0.464 nan 8.380 nan 0.000 0.482 87 L N 1.911 123.463 121.223 0.548 0.000 2.400 87 L HA 0.086 4.427 4.340 0.002 0.000 0.262 87 L C 1.683 178.747 176.870 0.323 0.000 1.309 87 L CA -0.009 55.086 54.840 0.425 0.000 1.186 87 L CB -0.851 41.372 42.059 0.274 0.000 1.375 87 L HN 0.667 nan 8.230 nan 0.000 0.433 88 T N -2.411 112.285 114.554 0.238 0.000 3.057 88 T HA 0.101 4.453 4.350 0.002 0.000 0.254 88 T C 0.824 175.479 174.700 -0.076 0.000 1.094 88 T CA -0.018 62.131 62.100 0.081 0.000 1.088 88 T CB 0.209 69.111 68.868 0.057 0.000 0.934 88 T HN 0.341 nan 8.240 nan 0.000 0.497 89 K N 0.856 121.056 120.400 -0.332 0.000 2.139 89 K HA 0.650 4.972 4.320 0.002 0.000 0.243 89 K C 0.372 176.775 176.600 -0.327 0.000 0.983 89 K CA -1.010 54.956 56.287 -0.534 0.000 0.890 89 K CB 1.402 33.252 32.500 -1.083 0.000 1.090 89 K HN 0.215 nan 8.250 nan 0.000 0.445 90 G N 0.698 109.380 108.800 -0.197 0.000 2.488 90 G HA2 0.434 4.395 3.960 0.002 0.000 0.318 90 G HA3 0.434 4.395 3.960 0.002 0.000 0.318 90 G C -0.308 174.573 174.900 -0.032 0.000 1.188 90 G CA -0.953 44.125 45.100 -0.036 0.000 0.944 90 G HN 0.369 nan 8.290 nan 0.000 0.495 91 L N -0.362 120.898 121.223 0.062 0.000 2.452 91 L HA 0.166 4.508 4.340 0.002 0.000 0.267 91 L C 0.541 177.382 176.870 -0.048 0.000 1.188 91 L CA -0.685 54.173 54.840 0.031 0.000 0.821 91 L CB 0.459 42.535 42.059 0.028 0.000 1.102 91 L HN 0.372 nan 8.230 nan 0.000 0.470 92 c N 0.736 119.279 118.600 -0.096 0.000 2.656 92 c HA 0.170 4.741 4.570 0.002 0.000 0.391 92 c C 0.955 174.957 174.090 -0.148 0.000 1.300 92 c CA -0.596 55.659 56.329 -0.122 0.000 2.302 92 c CB 0.312 42.733 42.510 -0.148 0.000 2.655 92 c HN 0.697 nan 8.230 nan 0.000 0.656 93 T N 2.766 117.242 114.554 -0.130 0.000 2.834 93 T HA 0.240 4.591 4.350 0.002 0.000 0.298 93 T C -0.028 174.530 174.700 -0.237 0.000 0.966 93 T CA 0.387 62.414 62.100 -0.121 0.000 1.141 93 T CB -0.119 68.702 68.868 -0.078 0.000 0.905 93 T HN 0.365 nan 8.240 nan 0.000 0.535 94 I N 4.262 124.687 120.570 -0.242 0.000 2.287 94 I HA 0.234 4.406 4.170 0.002 0.000 0.290 94 I C 1.024 176.948 176.117 -0.322 0.000 1.069 94 I CA -0.188 60.791 61.300 -0.534 0.000 1.237 94 I CB 0.349 37.824 38.000 -0.876 0.000 1.418 94 I HN 0.708 nan 8.210 nan 0.000 0.481 95 N N 2.907 121.293 118.700 -0.525 0.000 2.322 95 N HA 0.074 4.815 4.740 0.002 0.000 0.181 95 N C -0.057 175.142 175.510 -0.517 0.000 1.088 95 N CA 0.002 52.667 53.050 -0.641 0.000 0.885 95 N CB 0.509 38.178 38.487 -1.364 0.000 1.013 95 N HN 0.707 nan 8.380 nan 0.000 0.472 96 S N -1.256 114.054 115.700 -0.649 0.000 2.669 96 S HA 0.422 4.893 4.470 0.002 0.000 0.266 96 S C -2.312 171.799 174.600 -0.815 0.000 1.149 96 S CA -1.125 56.783 58.200 -0.487 0.000 0.842 96 S CB 0.885 64.033 63.200 -0.087 0.000 1.160 96 S HN 0.174 nan 8.310 nan 0.000 0.487 97 W N 1.837 123.052 121.300 -0.141 0.000 2.739 97 W HA 0.643 5.305 4.660 0.002 0.000 0.331 97 W C 0.160 176.666 176.519 -0.022 0.000 1.049 97 W CA -0.416 56.845 57.345 -0.140 0.000 1.234 97 W CB 1.278 30.719 29.460 -0.032 0.000 1.404 97 W HN 0.884 nan 8.180 nan 0.000 0.477 98 H N 1.209 120.382 119.070 0.171 0.000 2.567 98 H HA 0.584 5.141 4.556 0.002 0.000 0.345 98 H C -0.572 174.817 175.328 0.102 0.000 1.169 98 H CA -1.181 54.955 56.048 0.147 0.000 1.227 98 H CB 1.994 31.805 29.762 0.081 0.000 1.607 98 H HN 0.458 nan 8.280 nan 0.000 0.534 99 I N 2.760 123.448 120.570 0.197 0.000 2.618 99 I HA -0.092 4.080 4.170 0.002 0.000 0.284 99 I C 0.031 176.238 176.117 0.151 0.000 1.146 99 I CA 0.164 61.413 61.300 -0.086 0.000 1.425 99 I CB -0.090 37.707 38.000 -0.338 0.000 1.383 99 I HN 0.646 nan 8.210 nan 0.000 0.562 100 Y N 6.986 127.217 120.300 -0.115 0.000 2.576 100 Y HA 0.579 5.130 4.550 0.002 0.000 0.282 100 Y C 0.806 176.721 175.900 0.024 0.000 1.139 100 Y CA 0.730 58.846 58.100 0.026 0.000 1.265 100 Y CB 0.119 38.588 38.460 0.014 0.000 1.376 100 Y HN 0.513 nan 8.280 nan 0.000 0.511 101 G N 0.475 109.267 108.800 -0.014 0.000 2.704 101 G HA2 0.516 4.478 3.960 0.002 0.000 0.293 101 G HA3 0.516 4.478 3.960 0.002 0.000 0.293 101 G C -2.012 172.953 174.900 0.110 0.000 1.421 101 G CA -0.889 44.208 45.100 -0.006 0.000 0.870 101 G HN 0.019 nan 8.290 nan 0.000 0.492 102 K N 0.341 120.833 120.400 0.153 0.000 2.575 102 K HA 0.253 4.574 4.320 0.002 0.000 0.255 102 K C -0.712 176.031 176.600 0.237 0.000 0.953 102 K CA -0.545 55.844 56.287 0.170 0.000 0.840 102 K CB 1.789 34.329 32.500 0.066 0.000 1.303 102 K HN 0.564 nan 8.250 nan 0.000 0.438 103 D N 2.510 123.110 120.400 0.334 0.000 2.389 103 D HA -0.024 4.617 4.640 0.002 0.000 0.206 103 D C -0.213 176.202 176.300 0.192 0.000 1.055 103 D CA 0.128 54.311 54.000 0.306 0.000 0.856 103 D CB 0.079 41.197 40.800 0.530 0.000 0.957 103 D HN 0.627 nan 8.370 nan 0.000 0.509 104 N N 0.479 119.282 118.700 0.171 0.000 2.710 104 N HA -0.233 4.509 4.740 0.002 0.000 0.249 104 N C 1.093 176.671 175.510 0.114 0.000 1.059 104 N CA 0.731 53.865 53.050 0.139 0.000 0.720 104 N CB -1.162 37.402 38.487 0.129 0.000 0.983 104 N HN 0.467 nan 8.380 nan 0.000 0.544 105 A N -0.089 122.795 122.820 0.106 0.000 1.883 105 A HA -0.140 4.182 4.320 0.002 0.000 0.217 105 A C 2.207 179.809 177.584 0.029 0.000 1.186 105 A CA 2.072 54.135 52.037 0.042 0.000 0.624 105 A CB -0.329 18.677 19.000 0.010 0.000 0.822 105 A HN 0.225 nan 8.150 nan 0.000 0.444 106 V N -0.371 119.581 119.914 0.063 0.000 2.358 106 V HA -0.234 3.888 4.120 0.002 0.000 0.246 106 V C 2.582 178.827 176.094 0.251 0.000 1.047 106 V CA 2.112 64.471 62.300 0.098 0.000 1.035 106 V CB -0.860 31.018 31.823 0.092 0.000 0.658 106 V HN 0.506 nan 8.190 nan 0.000 0.452 107 R N -0.105 120.519 120.500 0.207 0.000 2.082 107 R HA -0.127 4.215 4.340 0.002 0.000 0.234 107 R C 2.294 178.673 176.300 0.132 0.000 1.136 107 R CA 2.026 58.247 56.100 0.202 0.000 0.935 107 R CB -0.490 29.904 30.300 0.155 0.000 0.842 107 R HN 0.415 nan 8.270 nan 0.000 0.430 108 I N -0.212 120.411 120.570 0.088 0.000 2.226 108 I HA -0.187 3.984 4.170 0.002 0.000 0.245 108 I C 2.416 178.543 176.117 0.017 0.000 1.100 108 I CA 1.503 62.828 61.300 0.040 0.000 1.374 108 I CB -0.588 37.429 38.000 0.029 0.000 1.057 108 I HN 0.366 nan 8.210 nan 0.000 0.413 109 G N -0.002 108.816 108.800 0.030 0.000 2.535 109 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 109 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 109 G C 1.538 176.463 174.900 0.043 0.000 1.122 109 G CA 0.249 45.352 45.100 0.005 0.000 0.769 109 G HN 0.342 nan 8.290 nan 0.000 0.549 110 E N 0.840 121.062 120.200 0.037 0.000 2.204 110 E HA -0.155 4.197 4.350 0.002 0.000 0.195 110 E C 0.372 176.843 176.600 -0.215 0.000 0.990 110 E CA 1.166 57.394 56.400 -0.287 0.000 0.821 110 E CB 0.037 29.453 29.700 -0.473 0.000 0.750 110 E HN 0.427 nan 8.360 nan 0.000 0.477 111 D N -0.237 120.093 120.400 -0.115 0.000 2.992 111 D HA 0.125 4.766 4.640 0.002 0.000 0.372 111 D C -1.489 174.781 176.300 -0.049 0.000 1.374 111 D CA -0.075 53.870 54.000 -0.092 0.000 0.769 111 D CB 0.180 40.915 40.800 -0.108 0.000 1.215 111 D HN 0.056 nan 8.370 nan 0.000 0.473 112 S N -1.063 114.614 115.700 -0.039 0.000 2.595 112 S HA 0.320 4.791 4.470 0.002 0.000 0.270 112 S C -1.305 173.269 174.600 -0.044 0.000 1.145 112 S CA -1.065 57.123 58.200 -0.020 0.000 0.825 112 S CB 1.096 64.288 63.200 -0.013 0.000 1.107 112 S HN -0.106 nan 8.310 nan 0.000 0.461 113 D N 1.710 122.086 120.400 -0.039 0.000 2.600 113 D HA 0.333 4.974 4.640 0.002 0.000 0.226 113 D C -0.316 175.840 176.300 -0.240 0.000 1.119 113 D CA 0.164 54.081 54.000 -0.139 0.000 1.051 113 D CB 0.143 40.843 40.800 -0.166 0.000 1.106 113 D HN 0.390 nan 8.370 nan 0.000 0.491 114 V N 2.208 122.002 119.914 -0.200 0.000 2.407 114 V HA 0.211 4.332 4.120 0.002 0.000 0.278 114 V C 0.779 176.712 176.094 -0.268 0.000 1.037 114 V CA -0.858 61.293 62.300 -0.249 0.000 0.900 114 V CB 1.595 33.299 31.823 -0.199 0.000 0.983 114 V HN 0.252 nan 8.190 nan 0.000 0.459 115 L N 4.708 125.737 121.223 -0.322 0.000 2.426 115 L HA 0.261 4.602 4.340 0.002 0.000 0.271 115 L C 0.090 176.802 176.870 -0.264 0.000 1.169 115 L CA -0.163 54.507 54.840 -0.283 0.000 0.836 115 L CB 0.966 42.841 42.059 -0.306 0.000 1.112 115 L HN 0.356 nan 8.230 nan 0.000 0.465 116 V N 2.338 122.128 119.914 -0.207 0.000 2.614 116 V HA 0.288 4.410 4.120 0.002 0.000 0.291 116 V C 0.603 176.620 176.094 -0.129 0.000 1.049 116 V CA 0.037 62.227 62.300 -0.183 0.000 1.038 116 V CB 1.109 32.858 31.823 -0.124 0.000 0.980 116 V HN 1.026 nan 8.190 nan 0.000 0.481 117 T N 3.509 117.998 114.554 -0.108 0.000 2.716 117 T HA 0.827 5.178 4.350 0.002 0.000 0.286 117 T C -0.605 174.084 174.700 -0.017 0.000 1.052 117 T CA -1.021 61.046 62.100 -0.055 0.000 1.024 117 T CB 2.490 71.320 68.868 -0.062 0.000 1.349 117 T HN 0.589 nan 8.240 nan 0.000 0.525 118 R N -0.661 119.844 120.500 0.008 0.000 2.829 118 R HA 0.352 4.694 4.340 0.002 0.000 0.283 118 R C -1.462 174.854 176.300 0.027 0.000 1.013 118 R CA -0.698 55.396 56.100 -0.011 0.000 0.848 118 R CB 1.061 31.328 30.300 -0.056 0.000 1.291 118 R HN 0.922 nan 8.270 nan 0.000 0.496 119 E N -0.341 119.855 120.200 -0.008 0.000 2.271 119 E HA -0.148 4.203 4.350 0.002 0.000 0.223 119 E C -2.513 174.218 176.600 0.217 0.000 1.223 119 E CA 0.737 57.221 56.400 0.141 0.000 0.704 119 E CB -1.097 28.713 29.700 0.185 0.000 1.194 119 E HN 0.290 nan 8.360 nan 0.000 0.375 120 P HA 0.373 nan 4.420 nan 0.000 0.279 120 P C -0.503 176.590 177.300 -0.345 0.000 1.276 120 P CA -0.200 62.852 63.100 -0.079 0.000 0.801 120 P CB 0.771 32.385 31.700 -0.143 0.000 1.127 121 Y N -3.615 116.189 120.300 -0.826 0.000 2.895 121 Y HA 0.644 5.195 4.550 0.002 0.000 0.339 121 Y C -1.846 173.564 175.900 -0.818 0.000 1.363 121 Y CA -1.274 56.041 58.100 -1.309 0.000 1.085 121 Y CB 0.036 38.116 38.460 -0.633 0.000 1.500 121 Y HN 0.133 nan 8.280 nan 0.000 0.442 122 V N 0.813 120.422 119.914 -0.509 0.000 2.789 122 V HA 0.811 4.932 4.120 0.002 0.000 0.311 122 V C -0.842 175.010 176.094 -0.403 0.000 1.073 122 V CA -0.452 61.488 62.300 -0.599 0.000 0.921 122 V CB 1.633 32.690 31.823 -1.276 0.000 1.009 122 V HN 0.882 nan 8.190 nan 0.000 0.426 123 S N 1.648 117.227 115.700 -0.202 0.000 2.533 123 S HA 0.635 5.106 4.470 0.002 0.000 0.271 123 S C -1.036 173.640 174.600 0.127 0.000 1.143 123 S CA -0.345 57.822 58.200 -0.054 0.000 0.891 123 S CB 1.375 64.347 63.200 -0.381 0.000 1.105 123 S HN 0.846 nan 8.310 nan 0.000 0.468 124 c N 3.064 121.806 118.600 0.235 0.000 2.391 124 c HA 0.742 5.313 4.570 0.002 0.000 0.339 124 c C -0.047 174.057 174.090 0.024 0.000 1.205 124 c CA -0.686 55.774 56.329 0.219 0.000 1.937 124 c CB 0.860 43.606 42.510 0.394 0.000 2.341 124 c HN 0.865 nan 8.230 nan 0.000 0.516 125 D N 1.429 121.682 120.400 -0.245 0.000 2.440 125 D HA 0.369 5.011 4.640 0.002 0.000 0.258 125 D C -1.768 173.914 176.300 -1.030 0.000 1.092 125 D CA -1.682 51.851 54.000 -0.778 0.000 1.016 125 D CB 0.656 41.182 40.800 -0.456 0.000 1.141 125 D HN 0.157 nan 8.370 nan 0.000 0.552 126 P HA -0.046 nan 4.420 nan 0.000 0.222 126 P C 0.209 177.281 177.300 -0.380 0.000 1.147 126 P CA 1.047 63.490 63.100 -1.094 0.000 0.790 126 P CB 0.245 31.344 31.700 -1.002 0.000 0.780 127 D N -2.427 117.779 120.400 -0.323 0.000 2.500 127 D HA 0.105 4.747 4.640 0.002 0.000 0.217 127 D C 0.198 176.435 176.300 -0.105 0.000 1.159 127 D CA 0.086 53.995 54.000 -0.152 0.000 0.828 127 D CB 0.486 41.206 40.800 -0.134 0.000 1.039 127 D HN 0.150 nan 8.370 nan 0.000 0.512 128 E N -0.630 119.499 120.200 -0.118 0.000 2.388 128 E HA 0.374 4.726 4.350 0.002 0.000 0.282 128 E C -1.846 174.733 176.600 -0.035 0.000 1.026 128 E CA -0.729 55.628 56.400 -0.072 0.000 0.820 128 E CB 1.900 31.542 29.700 -0.096 0.000 1.226 128 E HN 0.031 nan 8.360 nan 0.000 0.432 129 c N 2.685 121.286 118.600 0.002 0.000 2.379 129 c HA 0.692 5.264 4.570 0.002 0.000 0.323 129 c C -0.169 173.880 174.090 -0.069 0.000 1.262 129 c CA -0.530 55.835 56.329 0.059 0.000 1.581 129 c CB 0.506 43.154 42.510 0.229 0.000 2.221 129 c HN 0.626 nan 8.230 nan 0.000 0.497 130 R N 1.235 121.701 120.500 -0.057 0.000 2.867 130 R HA 0.666 5.008 4.340 0.002 0.000 0.268 130 R C -1.290 174.884 176.300 -0.210 0.000 1.014 130 R CA -0.654 55.292 56.100 -0.257 0.000 0.946 130 R CB 1.359 31.452 30.300 -0.345 0.000 1.208 130 R HN 0.438 nan 8.270 nan 0.000 0.477 131 F N 1.074 120.482 119.950 -0.904 0.000 2.379 131 F HA 0.413 4.942 4.527 0.002 0.000 0.332 131 F C -0.100 174.740 175.800 -1.599 0.000 1.096 131 F CA -0.836 56.428 58.000 -1.226 0.000 1.105 131 F CB 0.589 38.573 39.000 -1.694 0.000 1.189 131 F HN 0.302 nan 8.300 nan 0.000 0.515 132 Y N 0.022 119.643 120.300 -1.132 0.000 2.545 132 Y HA 0.743 5.294 4.550 0.002 0.000 0.348 132 Y C -0.158 175.377 175.900 -0.609 0.000 1.002 132 Y CA -1.214 56.328 58.100 -0.929 0.000 1.039 132 Y CB 2.063 39.680 38.460 -1.405 0.000 1.271 132 Y HN 0.708 nan 8.280 nan 0.000 0.467 133 A N 0.982 123.794 122.820 -0.013 0.000 2.522 133 A HA 0.612 4.933 4.320 0.002 0.000 0.291 133 A C -2.369 175.302 177.584 0.144 0.000 1.039 133 A CA -0.904 51.213 52.037 0.133 0.000 0.643 133 A CB 0.756 19.933 19.000 0.295 0.000 1.310 133 A HN 0.645 nan 8.150 nan 0.000 0.436 134 L N 2.141 123.442 121.223 0.131 0.000 2.282 134 L HA 0.431 4.772 4.340 0.002 0.000 0.287 134 L C 1.001 177.908 176.870 0.060 0.000 1.075 134 L CA -0.313 54.591 54.840 0.107 0.000 0.839 134 L CB 1.204 43.346 42.059 0.137 0.000 1.219 134 L HN 0.777 nan 8.230 nan 0.000 0.434 135 S N 2.014 117.729 115.700 0.026 0.000 2.576 135 S HA 0.054 4.525 4.470 0.002 0.000 0.272 135 S C 0.814 175.426 174.600 0.021 0.000 1.352 135 S CA -0.195 57.993 58.200 -0.021 0.000 1.021 135 S CB 0.823 63.991 63.200 -0.053 0.000 0.887 135 S HN 0.623 nan 8.310 nan 0.000 0.542 136 Q N 1.483 121.288 119.800 0.010 0.000 2.219 136 Q HA 0.195 4.536 4.340 0.002 0.000 0.209 136 Q C 1.056 177.101 176.000 0.075 0.000 0.854 136 Q CA 0.591 56.431 55.803 0.063 0.000 0.960 136 Q CB 0.495 29.267 28.738 0.057 0.000 1.116 136 Q HN 1.162 nan 8.270 nan 0.000 0.500 137 G N 1.989 110.802 108.800 0.022 0.000 2.295 137 G HA2 -0.252 3.709 3.960 0.002 0.000 0.287 137 G HA3 -0.252 3.709 3.960 0.002 0.000 0.287 137 G C 0.034 174.897 174.900 -0.061 0.000 1.055 137 G CA 1.076 46.176 45.100 -0.000 0.000 0.922 137 G HN 0.349 nan 8.290 nan 0.000 0.503 138 T N -1.365 113.147 114.554 -0.071 0.000 2.827 138 T HA 0.661 5.012 4.350 0.002 0.000 0.328 138 T C 0.315 174.956 174.700 -0.098 0.000 1.598 138 T CA 0.831 62.890 62.100 -0.068 0.000 1.043 138 T CB 0.965 69.839 68.868 0.009 0.000 1.447 138 T HN 1.323 nan 8.240 nan 0.000 0.491 139 T N 1.473 115.969 114.554 -0.098 0.000 2.849 139 T HA 0.508 4.860 4.350 0.002 0.000 0.284 139 T C 1.884 176.494 174.700 -0.151 0.000 1.004 139 T CA -0.670 61.346 62.100 -0.140 0.000 1.021 139 T CB 0.420 69.216 68.868 -0.120 0.000 1.013 139 T HN 0.538 nan 8.240 nan 0.000 0.527 140 I N 0.079 120.512 120.570 -0.228 0.000 2.252 140 I HA -0.078 4.093 4.170 0.002 0.000 0.245 140 I C 2.783 178.762 176.117 -0.230 0.000 1.102 140 I CA 0.823 61.883 61.300 -0.401 0.000 1.385 140 I CB -0.318 37.350 38.000 -0.552 0.000 1.064 140 I HN 0.466 nan 8.210 nan 0.000 0.414 141 R N 1.404 121.870 120.500 -0.057 0.000 2.236 141 R HA 0.123 4.464 4.340 0.002 0.000 0.208 141 R C 0.986 177.312 176.300 0.043 0.000 1.036 141 R CA 0.207 56.338 56.100 0.051 0.000 1.001 141 R CB -0.842 29.480 30.300 0.037 0.000 0.896 141 R HN 0.321 nan 8.270 nan 0.000 0.464 142 G N 0.712 109.517 108.800 0.008 0.000 2.491 142 G HA2 -0.022 3.940 3.960 0.002 0.000 0.242 142 G HA3 -0.022 3.940 3.960 0.002 0.000 0.242 142 G C 0.532 175.452 174.900 0.033 0.000 1.266 142 G CA -0.404 44.714 45.100 0.030 0.000 0.844 142 G HN 0.108 nan 8.290 nan 0.000 0.571 143 K N 0.183 120.568 120.400 -0.025 0.000 2.211 143 K HA -0.110 4.212 4.320 0.002 0.000 0.204 143 K C 1.611 178.110 176.600 -0.169 0.000 1.047 143 K CA 1.028 57.246 56.287 -0.114 0.000 0.935 143 K CB -0.041 32.333 32.500 -0.211 0.000 0.728 143 K HN 0.601 nan 8.250 nan 0.000 0.452 144 H N -0.078 118.978 119.070 -0.023 0.000 2.563 144 H HA 0.007 4.564 4.556 0.002 0.000 0.272 144 H C 1.994 177.328 175.328 0.010 0.000 1.005 144 H CA 1.057 57.084 56.048 -0.034 0.000 1.171 144 H CB 0.127 29.840 29.762 -0.080 0.000 1.351 144 H HN 0.261 nan 8.280 nan 0.000 0.602 145 S N 0.390 116.163 115.700 0.121 0.000 2.481 145 S HA -0.123 4.348 4.470 0.002 0.000 0.231 145 S C 1.109 175.848 174.600 0.232 0.000 0.996 145 S CA -0.075 58.217 58.200 0.152 0.000 0.942 145 S CB -0.256 63.016 63.200 0.119 0.000 0.768 145 S HN 0.194 nan 8.310 nan 0.000 0.520 146 N N 2.049 120.850 118.700 0.168 0.000 2.438 146 N HA 0.343 5.084 4.740 0.002 0.000 0.267 146 N C 1.019 176.609 175.510 0.133 0.000 1.222 146 N CA 1.269 54.408 53.050 0.148 0.000 0.930 146 N CB 0.119 38.562 38.487 -0.074 0.000 1.083 146 N HN 0.514 nan 8.380 nan 0.000 0.476 147 G N 2.040 110.949 108.800 0.181 0.000 2.179 147 G HA2 -0.290 3.671 3.960 0.002 0.000 0.220 147 G HA3 -0.290 3.671 3.960 0.002 0.000 0.220 147 G C 0.800 175.773 174.900 0.123 0.000 0.990 147 G CA 0.497 45.691 45.100 0.156 0.000 0.646 147 G HN 0.746 nan 8.290 nan 0.000 0.517 148 T N -0.689 113.946 114.554 0.134 0.000 3.155 148 T HA 0.204 4.556 4.350 0.002 0.000 0.264 148 T C 2.145 176.863 174.700 0.030 0.000 1.160 148 T CA 1.012 63.179 62.100 0.112 0.000 1.075 148 T CB 0.046 68.993 68.868 0.133 0.000 0.921 148 T HN 0.655 nan 8.240 nan 0.000 0.533 149 I N 0.613 121.132 120.570 -0.084 0.000 2.493 149 I HA -0.071 4.100 4.170 0.002 0.000 0.254 149 I C 0.555 176.565 176.117 -0.178 0.000 1.160 149 I CA 0.541 61.742 61.300 -0.165 0.000 1.445 149 I CB -0.127 37.724 38.000 -0.248 0.000 1.086 149 I HN 0.295 nan 8.210 nan 0.000 0.433 150 H N 2.007 121.089 119.070 0.021 0.000 2.848 150 H HA 0.002 4.559 4.556 0.002 0.000 0.341 150 H C 0.434 175.750 175.328 -0.020 0.000 1.060 150 H CA 0.104 56.148 56.048 -0.008 0.000 1.444 150 H CB 0.766 30.527 29.762 -0.002 0.000 1.446 150 H HN 0.274 nan 8.280 nan 0.000 0.583 151 D N 2.388 122.828 120.400 0.067 0.000 2.194 151 D HA -0.026 4.615 4.640 0.002 0.000 0.204 151 D C 0.338 176.605 176.300 -0.054 0.000 0.964 151 D CA 1.060 55.059 54.000 -0.003 0.000 0.846 151 D CB 0.610 41.382 40.800 -0.046 0.000 0.962 151 D HN 0.425 nan 8.370 nan 0.000 0.490 152 R N 0.136 120.523 120.500 -0.189 0.000 2.476 152 R HA 0.492 4.834 4.340 0.002 0.000 0.305 152 R C -0.560 175.617 176.300 -0.205 0.000 0.965 152 R CA -0.358 55.497 56.100 -0.409 0.000 0.867 152 R CB 2.197 31.796 30.300 -1.169 0.000 1.176 152 R HN -0.014 nan 8.270 nan 0.000 0.447 153 S N 1.203 116.891 115.700 -0.019 0.000 2.656 153 S HA 0.180 4.652 4.470 0.002 0.000 0.273 153 S C 0.018 174.526 174.600 -0.153 0.000 1.168 153 S CA -0.968 57.169 58.200 -0.106 0.000 0.817 153 S CB 1.842 65.006 63.200 -0.060 0.000 1.146 153 S HN 0.488 nan 8.310 nan 0.000 0.475 154 Q N -0.425 119.032 119.800 -0.572 0.000 2.444 154 Q HA 0.255 4.596 4.340 0.002 0.000 0.206 154 Q C -0.188 175.471 176.000 -0.569 0.000 0.948 154 Q CA 0.838 56.322 55.803 -0.531 0.000 0.946 154 Q CB -0.425 27.997 28.738 -0.527 0.000 1.027 154 Q HN 0.747 nan 8.270 nan 0.000 0.513 155 Y N -0.710 119.629 120.300 0.065 0.000 2.485 155 Y HA 0.295 4.847 4.550 0.002 0.000 0.260 155 Y C 0.315 176.233 175.900 0.030 0.000 1.173 155 Y CA -0.519 57.596 58.100 0.026 0.000 1.252 155 Y CB 0.178 38.639 38.460 0.002 0.000 1.123 155 Y HN -0.118 nan 8.280 nan 0.000 0.524 156 R N 1.122 121.677 120.500 0.091 0.000 2.532 156 R HA 0.807 5.149 4.340 0.002 0.000 0.272 156 R C -0.513 175.816 176.300 0.048 0.000 1.032 156 R CA -0.491 55.666 56.100 0.096 0.000 1.089 156 R CB 1.277 31.669 30.300 0.153 0.000 1.098 156 R HN 0.143 nan 8.270 nan 0.000 0.526 157 A N 1.549 124.388 122.820 0.031 0.000 2.605 157 A HA 0.325 4.646 4.320 0.002 0.000 0.294 157 A C -1.717 175.865 177.584 -0.003 0.000 1.062 157 A CA -0.777 51.252 52.037 -0.013 0.000 0.682 157 A CB 1.334 20.311 19.000 -0.038 0.000 1.278 157 A HN 0.527 nan 8.150 nan 0.000 0.410 158 L N 2.906 124.113 121.223 -0.026 0.000 2.313 158 L HA 0.706 5.048 4.340 0.002 0.000 0.282 158 L C -0.263 176.590 176.870 -0.027 0.000 1.092 158 L CA 0.157 55.004 54.840 0.011 0.000 0.831 158 L CB -0.066 42.005 42.059 0.021 0.000 1.159 158 L HN 0.585 nan 8.230 nan 0.000 0.442 159 I N 2.062 122.639 120.570 0.013 0.000 2.785 159 I HA 0.875 5.047 4.170 0.002 0.000 0.302 159 I C -0.378 175.717 176.117 -0.036 0.000 1.069 159 I CA -0.574 60.724 61.300 -0.002 0.000 1.045 159 I CB 2.217 40.235 38.000 0.030 0.000 1.236 159 I HN 0.645 nan 8.210 nan 0.000 0.429 160 S N 2.752 118.346 115.700 -0.176 0.000 2.599 160 S HA 0.893 5.364 4.470 0.002 0.000 0.287 160 S C -1.312 173.234 174.600 -0.089 0.000 1.105 160 S CA -0.595 57.265 58.200 -0.567 0.000 0.899 160 S CB 1.586 64.017 63.200 -1.282 0.000 1.100 160 S HN 1.081 nan 8.310 nan 0.000 0.482 161 W N -1.407 119.660 121.300 -0.389 0.000 3.066 161 W HA 0.702 5.364 4.660 0.003 0.000 0.330 161 W C -3.648 172.709 176.519 -0.271 0.000 1.253 161 W CA -2.163 55.026 57.345 -0.261 0.000 1.187 161 W CB -0.324 29.022 29.460 -0.189 0.000 1.434 161 W HN 0.503 nan 8.180 nan 0.000 0.572 162 P HA 0.013 nan 4.420 nan 0.000 0.265 162 P C -0.090 176.911 177.300 -0.498 0.000 1.193 162 P CA 0.071 63.018 63.100 -0.255 0.000 0.765 162 P CB 0.468 32.092 31.700 -0.126 0.000 0.823 163 L N 3.874 124.724 121.223 -0.621 0.000 2.667 163 L HA -0.138 4.204 4.340 0.002 0.000 0.278 163 L C 0.767 177.094 176.870 -0.904 0.000 1.217 163 L CA 1.549 55.792 54.840 -0.995 0.000 0.935 163 L CB -0.890 40.788 42.059 -0.634 0.000 1.193 163 L HN 0.549 nan 8.230 nan 0.000 0.493 164 S N 1.073 115.923 115.700 -1.416 0.000 2.929 164 S HA -0.207 4.265 4.470 0.002 0.000 0.271 164 S C 0.723 175.242 174.600 -0.135 0.000 1.295 164 S CA 1.193 59.081 58.200 -0.521 0.000 1.277 164 S CB -1.282 61.743 63.200 -0.292 0.000 1.557 164 S HN 0.775 nan 8.310 nan 0.000 0.666 165 S N 2.368 118.009 115.700 -0.098 0.000 2.632 165 S HA 0.537 5.008 4.470 0.002 0.000 0.267 165 S C -2.083 172.698 174.600 0.302 0.000 1.276 165 S CA -0.932 57.329 58.200 0.100 0.000 0.998 165 S CB 0.878 64.150 63.200 0.120 0.000 0.953 165 S HN 0.276 nan 8.310 nan 0.000 0.547 166 P HA 0.318 nan 4.420 nan 0.000 0.282 166 P C -2.884 174.060 177.300 -0.594 0.000 1.259 166 P CA -2.356 60.710 63.100 -0.057 0.000 0.826 166 P CB -0.040 31.615 31.700 -0.076 0.000 1.064 167 P HA 0.032 nan 4.420 nan 0.000 0.273 167 P C 0.429 177.272 177.300 -0.762 0.000 1.428 167 P CA 0.304 62.413 63.100 -1.652 0.000 0.995 167 P CB -0.115 30.296 31.700 -2.148 0.000 1.286 168 T N 0.849 115.084 114.554 -0.531 0.000 2.636 168 T HA 0.025 4.376 4.350 0.002 0.000 0.199 168 T C 1.030 175.470 174.700 -0.433 0.000 0.770 168 T CA 0.107 61.965 62.100 -0.402 0.000 1.712 168 T CB -0.953 67.756 68.868 -0.265 0.000 3.035 168 T HN 0.169 nan 8.240 nan 0.000 0.396 169 Y N 2.708 122.951 120.300 -0.096 0.000 3.540 169 Y HA -0.344 4.208 4.550 0.002 0.000 0.255 169 Y C 1.665 177.524 175.900 -0.068 0.000 1.241 169 Y CA 1.802 59.857 58.100 -0.074 0.000 1.734 169 Y CB -2.239 36.183 38.460 -0.064 0.000 1.046 169 Y HN 0.843 nan 8.280 nan 0.000 0.621 170 N N -2.085 116.614 118.700 -0.001 0.000 2.171 170 N HA 0.193 4.935 4.740 0.002 0.000 0.212 170 N C -0.334 175.172 175.510 -0.008 0.000 1.184 170 N CA 0.136 53.189 53.050 0.005 0.000 0.888 170 N CB 0.404 38.901 38.487 0.016 0.000 1.038 170 N HN 0.010 nan 8.380 nan 0.000 0.517 171 S N 1.126 116.785 115.700 -0.068 0.000 2.513 171 S HA 0.188 4.660 4.470 0.002 0.000 0.276 171 S C -0.418 174.156 174.600 -0.044 0.000 1.254 171 S CA -0.716 57.456 58.200 -0.047 0.000 1.053 171 S CB 1.338 64.445 63.200 -0.156 0.000 0.958 171 S HN 0.292 nan 8.310 nan 0.000 0.491 172 R N 2.970 123.447 120.500 -0.037 0.000 2.295 172 R HA 0.412 4.754 4.340 0.002 0.000 0.324 172 R C -1.291 174.950 176.300 -0.100 0.000 0.968 172 R CA -0.459 55.596 56.100 -0.074 0.000 0.837 172 R CB 0.674 30.919 30.300 -0.092 0.000 1.133 172 R HN 0.452 nan 8.270 nan 0.000 0.450 173 V N 5.425 125.274 119.914 -0.109 0.000 2.455 173 V HA 0.054 4.176 4.120 0.002 0.000 0.273 173 V C 0.942 176.904 176.094 -0.221 0.000 1.045 173 V CA -0.077 62.137 62.300 -0.144 0.000 0.976 173 V CB 1.402 33.145 31.823 -0.133 0.000 0.993 173 V HN 0.835 nan 8.190 nan 0.000 0.475 174 E N 2.752 122.804 120.200 -0.246 0.000 2.190 174 E HA 0.089 4.441 4.350 0.002 0.000 0.191 174 E C 0.479 176.647 176.600 -0.720 0.000 0.978 174 E CA 0.903 57.095 56.400 -0.347 0.000 0.839 174 E CB 0.355 29.958 29.700 -0.163 0.000 0.787 174 E HN 0.930 nan 8.360 nan 0.000 0.473 175 c N -1.152 117.104 118.600 -0.573 0.000 3.176 175 c HA 0.483 5.055 4.570 0.002 0.000 0.343 175 c C -1.047 172.879 174.090 -0.273 0.000 1.332 175 c CA -1.394 54.537 56.329 -0.664 0.000 1.200 175 c CB 0.486 42.509 42.510 -0.812 0.000 1.440 175 c HN 0.011 nan 8.230 nan 0.000 0.458 176 I N 2.438 122.917 120.570 -0.151 0.000 2.353 176 I HA 0.804 4.976 4.170 0.002 0.000 0.293 176 I C 0.842 176.894 176.117 -0.108 0.000 0.992 176 I CA 1.117 62.368 61.300 -0.081 0.000 1.268 176 I CB 0.525 38.510 38.000 -0.025 0.000 1.387 176 I HN 1.491 nan 8.210 nan 0.000 0.478 177 G N 6.445 115.174 108.800 -0.119 0.000 2.337 177 G HA2 0.125 4.087 3.960 0.002 0.000 0.298 177 G HA3 0.125 4.087 3.960 0.002 0.000 0.298 177 G C -0.929 173.913 174.900 -0.097 0.000 1.335 177 G CA -0.624 44.325 45.100 -0.253 0.000 0.875 177 G HN 0.636 nan 8.290 nan 0.000 0.579 178 W N -0.079 121.227 121.300 0.011 0.000 2.846 178 W HA 0.632 5.293 4.660 0.003 0.000 0.391 178 W C 0.017 176.561 176.519 0.041 0.000 1.011 178 W CA 0.040 57.397 57.345 0.020 0.000 1.832 178 W CB 0.385 29.848 29.460 0.004 0.000 1.151 178 W HN 0.898 nan 8.180 nan 0.000 0.582 179 S N 1.699 117.511 115.700 0.187 0.000 2.543 179 S HA 0.567 5.039 4.470 0.002 0.000 0.273 179 S C -0.745 173.880 174.600 0.041 0.000 1.152 179 S CA 0.061 58.375 58.200 0.189 0.000 0.910 179 S CB 1.499 64.857 63.200 0.265 0.000 1.105 179 S HN 0.292 nan 8.310 nan 0.000 0.465 180 S N 2.121 117.854 115.700 0.056 0.000 2.643 180 S HA 0.872 5.343 4.470 0.002 0.000 0.270 180 S C -0.799 173.760 174.600 -0.069 0.000 1.166 180 S CA -0.275 57.936 58.200 0.019 0.000 0.815 180 S CB 1.503 64.769 63.200 0.110 0.000 1.139 180 S HN 1.098 nan 8.310 nan 0.000 0.472 181 T N -0.245 114.264 114.554 -0.075 0.000 2.769 181 T HA 0.768 5.119 4.350 0.002 0.000 0.306 181 T C -1.765 172.911 174.700 -0.040 0.000 1.400 181 T CA 0.039 62.028 62.100 -0.185 0.000 1.007 181 T CB 1.415 70.134 68.868 -0.248 0.000 1.392 181 T HN 1.531 nan 8.240 nan 0.000 0.500 182 S N 0.138 115.806 115.700 -0.052 0.000 2.558 182 S HA 0.707 5.178 4.470 0.002 0.000 0.277 182 S C -1.533 173.053 174.600 -0.022 0.000 1.143 182 S CA -0.255 57.937 58.200 -0.014 0.000 0.865 182 S CB 0.220 63.402 63.200 -0.030 0.000 1.102 182 S HN 1.532 nan 8.310 nan 0.000 0.454 183 c N 2.791 121.416 118.600 0.042 0.000 3.241 183 c HA 0.667 5.239 4.570 0.002 0.000 0.348 183 c C -1.070 173.137 174.090 0.194 0.000 1.180 183 c CA -0.879 55.524 56.329 0.124 0.000 1.273 183 c CB 0.821 43.411 42.510 0.134 0.000 1.620 183 c HN 1.000 nan 8.230 nan 0.000 0.510 184 H N 1.687 120.877 119.070 0.201 0.000 2.473 184 H HA 0.346 4.903 4.556 0.002 0.000 0.327 184 H C 0.034 175.590 175.328 0.380 0.000 1.105 184 H CA 0.709 56.871 56.048 0.190 0.000 1.280 184 H CB 1.946 31.694 29.762 -0.024 0.000 1.450 184 H HN 0.957 nan 8.280 nan 0.000 0.492 185 D N 2.016 122.626 120.400 0.351 0.000 2.349 185 D HA 0.125 4.766 4.640 0.002 0.000 0.214 185 D C 1.438 178.169 176.300 0.719 0.000 1.063 185 D CA 0.587 54.893 54.000 0.509 0.000 0.847 185 D CB 0.511 41.560 40.800 0.415 0.000 0.933 185 D HN 0.847 nan 8.370 nan 0.000 0.513 186 G N 0.325 109.657 108.800 0.886 0.000 2.339 186 G HA2 -0.307 3.654 3.960 0.002 0.000 0.209 186 G HA3 -0.307 3.654 3.960 0.002 0.000 0.209 186 G C 1.206 176.383 174.900 0.462 0.000 1.015 186 G CA 0.210 45.758 45.100 0.746 0.000 0.635 186 G HN 0.381 nan 8.290 nan 0.000 0.499 187 K N -0.617 119.988 120.400 0.341 0.000 2.172 187 K HA 0.393 4.714 4.320 0.002 0.000 0.203 187 K C 0.950 177.555 176.600 0.008 0.000 1.040 187 K CA 1.320 57.683 56.287 0.127 0.000 0.974 187 K CB 0.449 32.952 32.500 0.005 0.000 0.857 187 K HN 0.296 nan 8.250 nan 0.000 0.464 188 T N -0.616 113.745 114.554 -0.321 0.000 2.762 188 T HA 0.307 4.658 4.350 0.002 0.000 0.301 188 T C -1.806 172.306 174.700 -0.979 0.000 1.299 188 T CA -0.807 60.877 62.100 -0.693 0.000 1.005 188 T CB 1.696 70.234 68.868 -0.550 0.000 1.377 188 T HN 0.091 nan 8.240 nan 0.000 0.504 189 R N 1.824 121.919 120.500 -0.676 0.000 2.428 189 R HA 0.689 5.031 4.340 0.002 0.000 0.294 189 R C -0.540 175.688 176.300 -0.120 0.000 1.000 189 R CA -0.634 55.281 56.100 -0.309 0.000 0.960 189 R CB 1.110 31.370 30.300 -0.065 0.000 1.076 189 R HN 0.699 nan 8.270 nan 0.000 0.475 190 M N 3.109 122.755 119.600 0.077 0.000 2.294 190 M HA 0.347 4.829 4.480 0.002 0.000 0.335 190 M C -1.462 174.893 176.300 0.092 0.000 1.079 190 M CA -0.174 55.234 55.300 0.181 0.000 0.982 190 M CB 1.846 34.573 32.600 0.212 0.000 1.651 190 M HN 0.597 nan 8.290 nan 0.000 0.437 191 S N 5.522 121.289 115.700 0.111 0.000 2.526 191 S HA 0.736 5.207 4.470 0.002 0.000 0.293 191 S C -0.894 173.751 174.600 0.076 0.000 1.092 191 S CA -0.698 57.539 58.200 0.060 0.000 0.980 191 S CB 1.630 64.834 63.200 0.007 0.000 1.048 191 S HN 0.714 nan 8.310 nan 0.000 0.483 192 I N 1.582 122.167 120.570 0.025 0.000 2.533 192 I HA 0.478 4.649 4.170 0.002 0.000 0.290 192 I C -1.027 175.102 176.117 0.020 0.000 1.056 192 I CA -0.458 60.867 61.300 0.041 0.000 1.057 192 I CB 1.773 39.766 38.000 -0.012 0.000 1.240 192 I HN 0.506 nan 8.210 nan 0.000 0.423 193 c N 6.490 125.109 118.600 0.031 0.000 2.547 193 c HA 0.640 5.211 4.570 0.002 0.000 0.313 193 c C -0.127 173.892 174.090 -0.119 0.000 1.191 193 c CA -0.582 55.713 56.329 -0.055 0.000 1.474 193 c CB 1.589 44.048 42.510 -0.084 0.000 2.081 193 c HN 0.546 nan 8.230 nan 0.000 0.476 194 I N 3.074 123.470 120.570 -0.289 0.000 2.441 194 I HA 0.629 4.800 4.170 0.002 0.000 0.295 194 I C 0.264 175.754 176.117 -1.044 0.000 0.994 194 I CA 0.388 61.381 61.300 -0.511 0.000 1.144 194 I CB 1.767 39.471 38.000 -0.493 0.000 1.314 194 I HN 0.819 nan 8.210 nan 0.000 0.445 195 S N 3.717 118.897 115.700 -0.866 0.000 2.685 195 S HA 1.020 5.491 4.470 0.002 0.000 0.282 195 S C -0.472 173.947 174.600 -0.303 0.000 1.159 195 S CA -0.241 57.408 58.200 -0.918 0.000 0.833 195 S CB 2.281 65.225 63.200 -0.426 0.000 1.151 195 S HN 1.330 nan 8.310 nan 0.000 0.485 196 G N 0.355 109.240 108.800 0.143 0.000 2.347 196 G HA2 0.294 4.255 3.960 0.002 0.000 0.477 196 G HA3 0.294 4.255 3.960 0.002 0.000 0.477 196 G C -3.513 171.612 174.900 0.375 0.000 1.349 196 G CA -0.356 44.876 45.100 0.220 0.000 1.000 196 G HN 0.773 nan 8.290 nan 0.000 0.605 197 P HA 0.221 nan 4.420 nan 0.000 0.272 197 P C 0.523 177.879 177.300 0.093 0.000 1.240 197 P CA -0.318 62.837 63.100 0.092 0.000 0.791 197 P CB 0.658 32.381 31.700 0.039 0.000 0.978 198 N N 1.274 119.967 118.700 -0.011 0.000 2.094 198 N HA -0.184 4.558 4.740 0.002 0.000 0.191 198 N C 1.175 176.682 175.510 -0.005 0.000 1.023 198 N CA 1.657 54.684 53.050 -0.039 0.000 0.857 198 N CB -0.880 37.553 38.487 -0.090 0.000 1.013 198 N HN 0.580 nan 8.380 nan 0.000 0.426 199 N N -0.828 117.870 118.700 -0.004 0.000 2.322 199 N HA 0.033 4.775 4.740 0.002 0.000 0.194 199 N C -0.249 175.260 175.510 -0.002 0.000 1.126 199 N CA 0.208 53.252 53.050 -0.010 0.000 0.845 199 N CB 0.092 38.571 38.487 -0.013 0.000 0.976 199 N HN -0.041 nan 8.380 nan 0.000 0.475 200 N N -0.291 118.421 118.700 0.020 0.000 2.527 200 N HA 0.270 5.012 4.740 0.002 0.000 0.279 200 N C -1.127 174.399 175.510 0.027 0.000 1.571 200 N CA -0.155 52.903 53.050 0.014 0.000 0.858 200 N CB 0.952 39.448 38.487 0.015 0.000 1.422 200 N HN 0.349 nan 8.380 nan 0.000 0.491 201 A N 0.448 123.296 122.820 0.046 0.000 2.313 201 A HA 0.730 5.052 4.320 0.002 0.000 0.261 201 A C 0.341 177.885 177.584 -0.067 0.000 1.090 201 A CA 0.006 52.068 52.037 0.042 0.000 0.807 201 A CB 0.346 19.450 19.000 0.172 0.000 1.055 201 A HN 0.353 nan 8.150 nan 0.000 0.492 202 S N -1.055 114.571 115.700 -0.124 0.000 2.537 202 S HA 0.714 5.185 4.470 0.002 0.000 0.270 202 S C -0.654 173.854 174.600 -0.154 0.000 1.142 202 S CA -0.127 57.998 58.200 -0.125 0.000 0.870 202 S CB 1.231 64.383 63.200 -0.079 0.000 1.112 202 S HN 1.996 nan 8.310 nan 0.000 0.466 203 A N 1.303 124.047 122.820 -0.127 0.000 2.305 203 A HA 0.835 5.157 4.320 0.002 0.000 0.322 203 A C -0.171 177.389 177.584 -0.041 0.000 1.187 203 A CA -0.764 51.228 52.037 -0.075 0.000 0.825 203 A CB 1.089 20.070 19.000 -0.032 0.000 1.164 203 A HN 1.922 nan 8.150 nan 0.000 0.498 204 V N 3.644 123.570 119.914 0.019 0.000 2.444 204 V HA 0.673 4.794 4.120 0.002 0.000 0.294 204 V C -1.198 174.973 176.094 0.129 0.000 1.022 204 V CA -0.641 61.681 62.300 0.036 0.000 0.850 204 V CB 1.018 32.851 31.823 0.017 0.000 0.992 204 V HN 0.639 nan 8.190 nan 0.000 0.426 205 I N 7.720 128.292 120.570 0.003 0.000 2.304 205 I HA 0.458 4.629 4.170 0.002 0.000 0.291 205 I C -0.519 175.606 176.117 0.014 0.000 1.018 205 I CA 0.199 61.487 61.300 -0.020 0.000 1.260 205 I CB 0.978 38.832 38.000 -0.243 0.000 1.390 205 I HN 0.619 nan 8.210 nan 0.000 0.475 206 W N 6.858 128.133 121.300 -0.042 0.000 2.496 206 W HA 0.528 5.189 4.660 0.002 0.000 0.327 206 W C -0.697 175.878 176.519 0.093 0.000 1.086 206 W CA -0.539 56.816 57.345 0.018 0.000 1.222 206 W CB 0.862 30.323 29.460 0.001 0.000 1.304 206 W HN 0.284 nan 8.180 nan 0.000 0.547 207 Y N 3.324 123.717 120.300 0.156 0.000 2.396 207 Y HA 0.225 4.777 4.550 0.002 0.000 0.332 207 Y C 0.359 176.314 175.900 0.093 0.000 1.034 207 Y CA -1.515 56.639 58.100 0.089 0.000 1.057 207 Y CB 1.214 39.701 38.460 0.045 0.000 1.220 207 Y HN 0.598 nan 8.280 nan 0.000 0.440 208 N N 4.025 122.487 118.700 -0.397 0.000 2.735 208 N HA -0.256 4.486 4.740 0.002 0.000 0.248 208 N C -0.225 175.280 175.510 -0.009 0.000 1.083 208 N CA 1.602 54.500 53.050 -0.254 0.000 0.703 208 N CB -0.649 37.691 38.487 -0.245 0.000 1.005 208 N HN 0.910 nan 8.380 nan 0.000 0.550 209 R N -2.793 117.767 120.500 0.101 0.000 3.875 209 R HA -0.242 4.099 4.340 0.002 0.000 0.321 209 R C -0.543 176.037 176.300 0.467 0.000 1.196 209 R CA 1.468 57.724 56.100 0.261 0.000 0.868 209 R CB -1.690 28.683 30.300 0.122 0.000 1.333 209 R HN 0.522 nan 8.270 nan 0.000 0.522 210 R N 0.550 121.251 120.500 0.335 0.000 2.686 210 R HA 0.385 4.726 4.340 0.002 0.000 0.286 210 R C -2.510 173.570 176.300 -0.367 0.000 0.969 210 R CA -2.091 54.017 56.100 0.014 0.000 0.898 210 R CB 2.156 32.451 30.300 -0.008 0.000 1.183 210 R HN -0.146 nan 8.270 nan 0.000 0.456 211 P HA 0.036 nan 4.420 nan 0.000 0.276 211 P C -0.091 176.947 177.300 -0.437 0.000 1.243 211 P CA 0.012 62.471 63.100 -1.069 0.000 0.768 211 P CB 1.410 32.420 31.700 -1.150 0.000 0.856 212 V N 2.544 122.289 119.914 -0.282 0.000 2.996 212 V HA 0.141 4.262 4.120 0.002 0.000 0.235 212 V C 0.923 176.964 176.094 -0.088 0.000 1.205 212 V CA 1.241 63.468 62.300 -0.122 0.000 1.225 212 V CB 0.097 31.905 31.823 -0.026 0.000 0.995 212 V HN 0.514 nan 8.190 nan 0.000 0.484 213 T N 0.765 115.271 114.554 -0.080 0.000 2.906 213 T HA 0.714 5.066 4.350 0.002 0.000 0.295 213 T C -1.281 173.392 174.700 -0.045 0.000 1.061 213 T CA -0.413 61.672 62.100 -0.023 0.000 1.000 213 T CB 2.580 71.491 68.868 0.072 0.000 1.103 213 T HN 0.222 nan 8.240 nan 0.000 0.486 214 E N 1.128 121.310 120.200 -0.029 0.000 2.293 214 E HA 0.667 5.019 4.350 0.002 0.000 0.270 214 E C -1.053 175.524 176.600 -0.038 0.000 0.879 214 E CA -0.522 55.852 56.400 -0.043 0.000 0.756 214 E CB 2.027 31.698 29.700 -0.050 0.000 1.208 214 E HN 0.467 nan 8.360 nan 0.000 0.428 215 I N 1.785 122.310 120.570 -0.074 0.000 2.447 215 I HA 0.310 4.482 4.170 0.002 0.000 0.287 215 I C -0.248 175.830 176.117 -0.066 0.000 1.023 215 I CA -0.714 60.531 61.300 -0.093 0.000 1.083 215 I CB 1.590 39.437 38.000 -0.256 0.000 1.245 215 I HN 0.405 nan 8.210 nan 0.000 0.434 216 N N 3.215 121.909 118.700 -0.010 0.000 2.513 216 N HA 0.113 4.854 4.740 0.002 0.000 0.274 216 N C -0.003 175.513 175.510 0.010 0.000 1.189 216 N CA -0.172 52.873 53.050 -0.008 0.000 0.975 216 N CB 1.237 39.732 38.487 0.013 0.000 1.157 216 N HN 0.585 nan 8.380 nan 0.000 0.465 217 T N 1.988 116.493 114.554 -0.082 0.000 2.933 217 T HA -0.074 4.277 4.350 0.002 0.000 0.306 217 T C 0.941 175.617 174.700 -0.039 0.000 1.045 217 T CA 0.379 62.355 62.100 -0.207 0.000 1.143 217 T CB 0.005 68.771 68.868 -0.169 0.000 1.003 217 T HN 0.675 nan 8.240 nan 0.000 0.540 218 W N 3.493 124.744 121.300 -0.082 0.000 3.013 218 W HA 0.615 5.276 4.660 0.002 0.000 0.280 218 W C 1.261 177.759 176.519 -0.035 0.000 1.249 218 W CA 0.050 57.351 57.345 -0.073 0.000 1.577 218 W CB -0.040 29.343 29.460 -0.129 0.000 1.057 218 W HN 0.679 nan 8.180 nan 0.000 0.613 219 A N 0.855 123.596 122.820 -0.132 0.000 2.508 219 A HA 0.374 4.696 4.320 0.002 0.000 0.250 219 A C 1.178 178.720 177.584 -0.069 0.000 1.208 219 A CA -0.365 51.650 52.037 -0.037 0.000 0.960 219 A CB -0.270 18.709 19.000 -0.034 0.000 1.099 219 A HN 0.186 nan 8.150 nan 0.000 0.542 220 R N -0.294 120.144 120.500 -0.103 0.000 3.516 220 R HA -0.195 4.146 4.340 0.002 0.000 0.271 220 R C -0.292 175.970 176.300 -0.063 0.000 1.098 220 R CA 1.235 57.295 56.100 -0.067 0.000 0.732 220 R CB -2.494 27.790 30.300 -0.026 0.000 1.152 220 R HN 0.706 nan 8.270 nan 0.000 0.455 221 N N 0.471 119.115 118.700 -0.093 0.000 2.710 221 N HA 0.217 4.958 4.740 0.002 0.000 0.244 221 N C -0.438 175.033 175.510 -0.065 0.000 1.321 221 N CA -0.473 52.537 53.050 -0.067 0.000 0.758 221 N CB 0.526 38.981 38.487 -0.053 0.000 1.284 221 N HN 0.253 nan 8.380 nan 0.000 0.530 222 I N 1.479 122.031 120.570 -0.031 0.000 7.316 222 I HA -0.301 3.871 4.170 0.002 0.000 0.126 222 I C -0.155 176.005 176.117 0.072 0.000 1.806 222 I CA 0.135 61.455 61.300 0.033 0.000 2.125 222 I CB -0.892 37.073 38.000 -0.059 0.000 3.572 222 I HN 0.508 nan 8.210 nan 0.000 0.196 223 L N 6.474 127.711 121.223 0.024 0.000 2.578 223 L HA 0.227 4.568 4.340 0.002 0.000 0.279 223 L C 0.829 177.776 176.870 0.129 0.000 1.227 223 L CA 0.853 55.613 54.840 -0.133 0.000 0.900 223 L CB 0.178 42.063 42.059 -0.290 0.000 1.144 223 L HN 0.537 nan 8.230 nan 0.000 0.496 224 R N 2.535 123.111 120.500 0.126 0.000 2.739 224 R HA 0.709 5.051 4.340 0.002 0.000 0.271 224 R C -0.888 175.497 176.300 0.142 0.000 1.010 224 R CA -0.744 55.478 56.100 0.204 0.000 0.897 224 R CB 1.445 31.872 30.300 0.212 0.000 1.236 224 R HN 0.569 nan 8.270 nan 0.000 0.466 225 T N -1.192 113.389 114.554 0.046 0.000 2.573 225 T HA 0.168 4.520 4.350 0.002 0.000 0.259 225 T C 0.661 175.290 174.700 -0.120 0.000 0.886 225 T CA -0.349 61.660 62.100 -0.152 0.000 1.110 225 T CB 1.383 69.964 68.868 -0.478 0.000 1.421 225 T HN 0.652 nan 8.240 nan 0.000 0.523 226 Q N 0.177 119.851 119.800 -0.210 0.000 2.050 226 Q HA -0.059 4.282 4.340 0.002 0.000 0.202 226 Q C -0.064 175.854 176.000 -0.136 0.000 0.980 226 Q CA 1.519 57.216 55.803 -0.176 0.000 0.840 226 Q CB 0.017 28.618 28.738 -0.229 0.000 0.898 226 Q HN 0.622 nan 8.270 nan 0.000 0.424 227 E N -0.530 119.565 120.200 -0.174 0.000 3.181 227 E HA -0.147 4.204 4.350 0.002 0.000 0.293 227 E C -0.529 175.817 176.600 -0.423 0.000 0.936 227 E CA 1.127 57.457 56.400 -0.116 0.000 0.975 227 E CB -2.123 27.678 29.700 0.168 0.000 1.496 227 E HN 0.470 nan 8.360 nan 0.000 0.429 228 S N -1.373 113.876 115.700 -0.752 0.000 2.615 228 S HA 0.473 4.945 4.470 0.002 0.000 0.269 228 S C -0.304 173.818 174.600 -0.798 0.000 1.161 228 S CA -0.606 57.044 58.200 -0.916 0.000 0.817 228 S CB 2.156 65.300 63.200 -0.093 0.000 1.131 228 S HN 0.232 nan 8.310 nan 0.000 0.467 229 E N 0.132 120.081 120.200 -0.418 0.000 2.413 229 E HA 0.363 4.714 4.350 0.002 0.000 0.263 229 E C 0.508 177.050 176.600 -0.096 0.000 1.015 229 E CA -0.731 55.571 56.400 -0.164 0.000 0.916 229 E CB -0.005 29.716 29.700 0.037 0.000 0.947 229 E HN 0.817 nan 8.360 nan 0.000 0.440 230 c N 1.828 120.389 118.600 -0.065 0.000 2.517 230 c HA 0.771 5.343 4.570 0.002 0.000 0.357 230 c C 0.162 174.275 174.090 0.038 0.000 1.485 230 c CA -0.927 55.385 56.329 -0.028 0.000 2.148 230 c CB 0.049 42.550 42.510 -0.015 0.000 2.019 230 c HN 0.610 nan 8.230 nan 0.000 0.576 231 V N -0.530 119.413 119.914 0.048 0.000 2.841 231 V HA 0.561 4.683 4.120 0.002 0.000 0.310 231 V C -0.312 175.845 176.094 0.105 0.000 1.090 231 V CA -0.239 62.105 62.300 0.074 0.000 0.930 231 V CB 1.295 33.136 31.823 0.029 0.000 1.014 231 V HN 1.196 nan 8.190 nan 0.000 0.425 232 c N 2.690 121.375 118.600 0.142 0.000 2.562 232 c HA 0.757 5.328 4.570 0.002 0.000 0.332 232 c C -0.395 173.814 174.090 0.198 0.000 1.201 232 c CA -0.513 55.916 56.329 0.167 0.000 1.803 232 c CB 1.244 43.874 42.510 0.200 0.000 2.328 232 c HN 1.031 nan 8.230 nan 0.000 0.500 233 H N 2.190 121.298 119.070 0.064 0.000 3.149 233 H HA 0.185 4.743 4.556 0.003 0.000 0.334 233 H C -0.137 175.210 175.328 0.031 0.000 1.000 233 H CA 0.045 56.132 56.048 0.064 0.000 1.415 233 H CB 0.767 30.566 29.762 0.060 0.000 1.819 233 H HN 0.881 nan 8.280 nan 0.000 0.486 234 N N 3.388 121.909 118.700 -0.300 0.000 2.721 234 N HA -0.215 4.526 4.740 0.002 0.000 0.249 234 N C 1.065 176.325 175.510 -0.418 0.000 1.072 234 N CA 2.307 55.230 53.050 -0.212 0.000 0.710 234 N CB -1.234 37.106 38.487 -0.245 0.000 0.993 234 N HN 1.167 nan 8.380 nan 0.000 0.547 235 G N -3.068 105.334 108.800 -0.664 0.000 2.268 235 G HA2 -0.286 3.675 3.960 0.002 0.000 0.240 235 G HA3 -0.286 3.675 3.960 0.002 0.000 0.240 235 G C 0.023 174.663 174.900 -0.432 0.000 1.010 235 G CA 0.194 44.556 45.100 -1.230 0.000 0.618 235 G HN 0.851 nan 8.290 nan 0.000 0.516 236 V N 1.493 121.304 119.914 -0.173 0.000 2.432 236 V HA 0.462 4.583 4.120 0.002 0.000 0.271 236 V C 0.529 176.691 176.094 0.113 0.000 1.046 236 V CA -0.157 62.156 62.300 0.021 0.000 0.945 236 V CB 1.201 33.079 31.823 0.092 0.000 0.992 236 V HN 0.488 nan 8.190 nan 0.000 0.471 237 c N 7.594 126.292 118.600 0.163 0.000 2.362 237 c HA 0.445 5.017 4.570 0.002 0.000 0.309 237 c C -2.339 171.881 174.090 0.217 0.000 1.110 237 c CA -1.546 54.895 56.329 0.186 0.000 1.485 237 c CB 0.335 42.960 42.510 0.193 0.000 1.949 237 c HN 0.619 nan 8.230 nan 0.000 0.419 238 P HA 0.425 nan 4.420 nan 0.000 0.275 238 P C -0.688 176.607 177.300 -0.009 0.000 1.228 238 P CA 0.031 63.072 63.100 -0.098 0.000 0.786 238 P CB 0.824 32.384 31.700 -0.232 0.000 0.927 239 V N 3.001 122.922 119.914 0.012 0.000 2.808 239 V HA 0.273 4.394 4.120 0.002 0.000 0.308 239 V C -0.292 175.769 176.094 -0.055 0.000 1.099 239 V CA -0.757 61.538 62.300 -0.008 0.000 0.920 239 V CB 2.499 34.395 31.823 0.121 0.000 1.014 239 V HN 0.177 nan 8.190 nan 0.000 0.425 240 V N 4.778 124.581 119.914 -0.184 0.000 2.394 240 V HA 0.583 4.705 4.120 0.002 0.000 0.282 240 V C -0.636 175.362 176.094 -0.160 0.000 1.031 240 V CA -0.239 62.010 62.300 -0.086 0.000 0.881 240 V CB 1.100 32.864 31.823 -0.097 0.000 0.982 240 V HN 0.655 nan 8.190 nan 0.000 0.451 241 F N 1.575 121.617 119.950 0.153 0.000 2.579 241 F HA 0.757 5.286 4.527 0.002 0.000 0.324 241 F C 0.438 176.370 175.800 0.221 0.000 1.058 241 F CA -0.557 57.564 58.000 0.201 0.000 0.944 241 F CB 2.526 41.765 39.000 0.397 0.000 1.245 241 F HN 0.319 nan 8.300 nan 0.000 0.477 242 T N 0.784 115.536 114.554 0.331 0.000 2.916 242 T HA 0.375 4.727 4.350 0.002 0.000 0.298 242 T C -1.967 172.745 174.700 0.020 0.000 1.031 242 T CA -0.702 61.514 62.100 0.194 0.000 0.993 242 T CB 1.965 70.863 68.868 0.049 0.000 1.045 242 T HN 0.439 nan 8.240 nan 0.000 0.454 243 D N 0.648 121.009 120.400 -0.064 0.000 2.896 243 D HA 0.679 5.320 4.640 0.002 0.000 0.241 243 D C 0.195 176.428 176.300 -0.112 0.000 1.188 243 D CA 0.532 54.334 54.000 -0.330 0.000 0.879 243 D CB 1.820 41.942 40.800 -1.130 0.000 1.553 243 D HN 0.967 nan 8.370 nan 0.000 0.515 244 G N 1.365 110.116 108.800 -0.082 0.000 2.318 244 G HA2 0.048 4.009 3.960 0.002 0.000 0.367 244 G HA3 0.048 4.009 3.960 0.002 0.000 0.367 244 G C -0.535 174.373 174.900 0.014 0.000 1.260 244 G CA -0.226 44.862 45.100 -0.020 0.000 1.055 244 G HN 0.561 nan 8.290 nan 0.000 0.484 245 S N -0.196 115.514 115.700 0.016 0.000 2.558 245 S HA 0.432 4.904 4.470 0.002 0.000 0.291 245 S C 1.548 176.230 174.600 0.136 0.000 1.306 245 S CA 1.064 59.271 58.200 0.013 0.000 1.056 245 S CB 0.745 63.891 63.200 -0.089 0.000 0.836 245 S HN 2.110 nan 8.310 nan 0.000 0.504 246 A N 2.924 125.786 122.820 0.069 0.000 2.267 246 A HA 0.242 4.564 4.320 0.002 0.000 0.213 246 A C 1.359 178.888 177.584 -0.093 0.000 1.192 246 A CA 0.672 52.774 52.037 0.108 0.000 0.851 246 A CB -0.057 18.994 19.000 0.086 0.000 0.881 246 A HN 0.970 nan 8.150 nan 0.000 0.494 247 T N -4.269 110.180 114.554 -0.175 0.000 3.393 247 T HA 0.547 4.898 4.350 0.002 0.000 0.298 247 T C 0.300 174.592 174.700 -0.680 0.000 1.004 247 T CA 0.359 62.319 62.100 -0.234 0.000 0.956 247 T CB 0.180 68.994 68.868 -0.090 0.000 1.182 247 T HN 0.962 nan 8.240 nan 0.000 0.497 248 G N 1.583 109.808 108.800 -0.958 0.000 2.495 248 G HA2 0.624 4.585 3.960 0.002 0.000 0.294 248 G HA3 0.624 4.585 3.960 0.002 0.000 0.294 248 G C -3.347 170.987 174.900 -0.944 0.000 1.397 248 G CA -1.171 43.019 45.100 -1.517 0.000 0.790 248 G HN -0.003 nan 8.290 nan 0.000 0.486 249 P HA 0.412 nan 4.420 nan 0.000 0.265 249 P C -0.181 177.127 177.300 0.013 0.000 1.193 249 P CA 0.444 63.469 63.100 -0.125 0.000 0.765 249 P CB 1.457 33.129 31.700 -0.048 0.000 0.823 250 A N 2.963 125.864 122.820 0.135 0.000 2.437 250 A HA 0.528 4.849 4.320 0.002 0.000 0.288 250 A C -0.689 176.971 177.584 0.128 0.000 1.201 250 A CA -0.700 51.397 52.037 0.100 0.000 0.795 250 A CB 1.136 20.180 19.000 0.073 0.000 1.359 250 A HN 0.497 nan 8.150 nan 0.000 0.435 251 E N 0.977 121.287 120.200 0.184 0.000 2.070 251 E HA 0.381 4.732 4.350 0.002 0.000 0.261 251 E C -1.021 175.819 176.600 0.401 0.000 0.926 251 E CA -0.207 56.374 56.400 0.302 0.000 0.760 251 E CB 1.197 31.164 29.700 0.446 0.000 1.133 251 E HN 0.496 nan 8.360 nan 0.000 0.420 252 T N 2.999 117.702 114.554 0.248 0.000 2.882 252 T HA 0.434 4.785 4.350 0.002 0.000 0.287 252 T C 0.036 174.853 174.700 0.195 0.000 0.992 252 T CA -0.495 61.747 62.100 0.237 0.000 1.076 252 T CB 0.859 69.795 68.868 0.113 0.000 0.961 252 T HN 0.260 nan 8.240 nan 0.000 0.490 253 R N 1.808 122.444 120.500 0.227 0.000 2.725 253 R HA 0.541 4.882 4.340 0.002 0.000 0.277 253 R C -1.004 175.386 176.300 0.150 0.000 0.987 253 R CA -0.948 55.200 56.100 0.080 0.000 0.901 253 R CB 1.783 31.905 30.300 -0.297 0.000 1.207 253 R HN 0.442 nan 8.270 nan 0.000 0.463 254 I N 3.056 123.614 120.570 -0.019 0.000 2.330 254 I HA 0.277 4.449 4.170 0.002 0.000 0.289 254 I C -0.704 175.271 176.117 -0.237 0.000 1.001 254 I CA -0.626 60.578 61.300 -0.160 0.000 1.193 254 I CB 0.631 38.380 38.000 -0.419 0.000 1.345 254 I HN 0.489 nan 8.210 nan 0.000 0.461 255 Y N 5.511 125.685 120.300 -0.210 0.000 2.342 255 Y HA 0.374 4.926 4.550 0.002 0.000 0.334 255 Y C -0.436 175.094 175.900 -0.617 0.000 1.067 255 Y CA -0.278 57.612 58.100 -0.349 0.000 1.128 255 Y CB 1.457 39.660 38.460 -0.429 0.000 1.200 255 Y HN 0.326 nan 8.280 nan 0.000 0.464 256 Y N 4.059 124.229 120.300 -0.218 0.000 2.417 256 Y HA 0.388 4.940 4.550 0.002 0.000 0.336 256 Y C -0.938 174.853 175.900 -0.180 0.000 0.961 256 Y CA -0.897 57.131 58.100 -0.120 0.000 1.215 256 Y CB 0.204 38.618 38.460 -0.077 0.000 1.120 256 Y HN 0.393 nan 8.280 nan 0.000 0.499 257 F N 2.270 122.334 119.950 0.191 0.000 2.432 257 F HA 0.590 5.118 4.527 0.002 0.000 0.329 257 F C 0.071 175.880 175.800 0.015 0.000 1.076 257 F CA -1.134 56.931 58.000 0.109 0.000 1.018 257 F CB 1.676 40.730 39.000 0.090 0.000 1.201 257 F HN 0.182 nan 8.300 nan 0.000 0.489 258 K N 1.464 121.949 120.400 0.141 0.000 2.601 258 K HA 0.292 4.613 4.320 0.002 0.000 0.249 258 K C -0.801 175.684 176.600 -0.192 0.000 0.966 258 K CA -0.365 55.886 56.287 -0.060 0.000 0.827 258 K CB 0.794 33.248 32.500 -0.077 0.000 1.178 258 K HN 0.735 nan 8.250 nan 0.000 0.437 259 E N 2.672 122.569 120.200 -0.505 0.000 2.476 259 E HA -0.261 4.091 4.350 0.002 0.000 0.251 259 E C 0.506 176.577 176.600 -0.882 0.000 1.130 259 E CA 0.754 56.443 56.400 -1.185 0.000 0.736 259 E CB -1.474 27.949 29.700 -0.462 0.000 1.298 259 E HN 1.162 nan 8.360 nan 0.000 0.400 260 G N -0.237 108.252 108.800 -0.519 0.000 2.184 260 G HA2 -0.385 3.576 3.960 0.002 0.000 0.264 260 G HA3 -0.385 3.576 3.960 0.002 0.000 0.264 260 G C 0.197 175.130 174.900 0.054 0.000 0.975 260 G CA 0.998 46.009 45.100 -0.149 0.000 0.642 260 G HN 0.280 nan 8.290 nan 0.000 0.536 261 K N -0.179 120.273 120.400 0.087 0.000 2.123 261 K HA 0.654 4.975 4.320 0.002 0.000 0.259 261 K C 0.221 176.983 176.600 0.269 0.000 0.960 261 K CA -0.983 55.399 56.287 0.159 0.000 0.872 261 K CB 1.756 34.293 32.500 0.061 0.000 1.079 261 K HN 0.168 nan 8.250 nan 0.000 0.440 262 I N 3.727 124.438 120.570 0.234 0.000 2.379 262 I HA -0.041 4.130 4.170 0.002 0.000 0.290 262 I C 1.242 177.403 176.117 0.073 0.000 1.063 262 I CA 0.034 61.410 61.300 0.128 0.000 1.351 262 I CB 0.394 38.499 38.000 0.175 0.000 1.410 262 I HN 0.501 nan 8.210 nan 0.000 0.505 263 L N 5.714 126.961 121.223 0.041 0.000 2.202 263 L HA 0.177 4.519 4.340 0.002 0.000 0.205 263 L C 0.858 177.717 176.870 -0.019 0.000 1.083 263 L CA 0.763 55.611 54.840 0.014 0.000 0.790 263 L CB -0.098 41.970 42.059 0.014 0.000 0.942 263 L HN 0.599 nan 8.230 nan 0.000 0.452 264 K N -0.402 119.998 120.400 0.001 0.000 2.660 264 K HA 0.196 4.517 4.320 0.002 0.000 0.285 264 K C -2.273 174.337 176.600 0.016 0.000 0.997 264 K CA -0.774 55.478 56.287 -0.058 0.000 0.861 264 K CB 1.592 34.009 32.500 -0.140 0.000 1.469 264 K HN 0.090 nan 8.250 nan 0.000 0.395 265 W N 2.086 123.206 121.300 -0.300 0.000 3.107 265 W HA 0.618 5.280 4.660 0.002 0.000 0.331 265 W C -1.501 174.833 176.519 -0.308 0.000 1.204 265 W CA -0.651 56.364 57.345 -0.551 0.000 1.184 265 W CB 1.148 29.729 29.460 -1.464 0.000 1.421 265 W HN 0.598 nan 8.180 nan 0.000 0.544 266 E N 2.949 123.212 120.200 0.106 0.000 2.288 266 E HA 0.413 4.764 4.350 0.002 0.000 0.268 266 E C -2.514 174.253 176.600 0.279 0.000 0.885 266 E CA -2.153 54.277 56.400 0.050 0.000 0.767 266 E CB 3.049 32.858 29.700 0.182 0.000 1.220 266 E HN 0.043 nan 8.360 nan 0.000 0.427 267 P HA 0.015 nan 4.420 nan 0.000 0.271 267 P C -0.327 177.116 177.300 0.237 0.000 1.218 267 P CA -0.576 62.669 63.100 0.243 0.000 0.780 267 P CB 0.704 32.524 31.700 0.200 0.000 0.901 268 L N 2.251 123.593 121.223 0.200 0.000 2.543 268 L HA 0.308 4.650 4.340 0.002 0.000 0.285 268 L C -0.122 176.913 176.870 0.276 0.000 1.236 268 L CA 0.763 55.763 54.840 0.268 0.000 0.871 268 L CB -0.590 41.566 42.059 0.161 0.000 1.121 268 L HN 0.615 nan 8.230 nan 0.000 0.501 269 A N 2.939 125.957 122.820 0.331 0.000 2.530 269 A HA 0.968 5.289 4.320 0.002 0.000 0.288 269 A C 0.153 177.760 177.584 0.038 0.000 1.172 269 A CA -0.072 52.009 52.037 0.074 0.000 0.733 269 A CB 0.823 19.765 19.000 -0.097 0.000 1.320 269 A HN 1.934 nan 8.150 nan 0.000 0.419 270 G N -1.120 107.680 108.800 0.001 0.000 2.548 270 G HA2 0.186 4.148 3.960 0.002 0.000 0.208 270 G HA3 0.186 4.148 3.960 0.002 0.000 0.208 270 G C 0.554 175.485 174.900 0.052 0.000 1.308 270 G CA 0.684 45.790 45.100 0.009 0.000 0.924 270 G HN 2.142 nan 8.290 nan 0.000 0.540 271 T N -1.329 113.263 114.554 0.064 0.000 3.086 271 T HA 0.635 4.986 4.350 0.002 0.000 0.250 271 T C 1.243 176.049 174.700 0.178 0.000 1.074 271 T CA 1.535 63.708 62.100 0.122 0.000 0.988 271 T CB 0.245 69.198 68.868 0.142 0.000 0.988 271 T HN 2.166 nan 8.240 nan 0.000 0.530 272 A N 1.953 124.791 122.820 0.032 0.000 2.492 272 A HA 0.422 4.743 4.320 0.002 0.000 0.254 272 A C 1.258 178.924 177.584 0.137 0.000 1.091 272 A CA -0.492 51.473 52.037 -0.120 0.000 0.768 272 A CB 0.370 19.235 19.000 -0.226 0.000 1.028 272 A HN 0.167 nan 8.150 nan 0.000 0.498 273 K N 0.862 121.443 120.400 0.303 0.000 2.356 273 K HA 0.078 4.400 4.320 0.002 0.000 0.195 273 K C 0.296 177.184 176.600 0.479 0.000 1.037 273 K CA 0.866 57.365 56.287 0.353 0.000 1.014 273 K CB 0.138 32.804 32.500 0.276 0.000 0.815 273 K HN 0.830 nan 8.250 nan 0.000 0.507 274 H N -0.350 118.890 119.070 0.283 0.000 3.087 274 H HA 0.269 4.826 4.556 0.002 0.000 0.348 274 H C -1.506 173.918 175.328 0.159 0.000 1.092 274 H CA -0.508 55.709 56.048 0.280 0.000 1.285 274 H CB 1.315 31.328 29.762 0.417 0.000 1.875 274 H HN -0.199 nan 8.280 nan 0.000 0.512 275 I N 3.916 124.379 120.570 -0.179 0.000 2.498 275 I HA 0.343 4.515 4.170 0.002 0.000 0.290 275 I C -0.313 175.726 176.117 -0.131 0.000 1.032 275 I CA -0.349 60.894 61.300 -0.096 0.000 1.073 275 I CB 1.919 39.885 38.000 -0.057 0.000 1.251 275 I HN 0.635 nan 8.210 nan 0.000 0.426 276 E N 4.087 124.273 120.200 -0.023 0.000 2.372 276 E HA 0.279 4.631 4.350 0.002 0.000 0.279 276 E C -1.066 175.527 176.600 -0.012 0.000 0.946 276 E CA -0.782 55.620 56.400 0.003 0.000 0.769 276 E CB 2.156 31.904 29.700 0.081 0.000 1.230 276 E HN 0.477 nan 8.360 nan 0.000 0.442 277 E N 0.256 120.443 120.200 -0.022 0.000 2.197 277 E HA -0.230 4.122 4.350 0.002 0.000 0.184 277 E C -0.817 175.739 176.600 -0.074 0.000 1.439 277 E CA 0.083 56.449 56.400 -0.057 0.000 0.688 277 E CB -1.515 28.126 29.700 -0.097 0.000 1.090 277 E HN 0.343 nan 8.360 nan 0.000 0.341 278 c N 1.428 119.981 118.600 -0.078 0.000 2.648 278 c HA 0.163 4.734 4.570 0.002 0.000 0.419 278 c C 1.185 175.236 174.090 -0.065 0.000 1.352 278 c CA -0.228 56.057 56.329 -0.072 0.000 1.816 278 c CB 0.404 42.862 42.510 -0.086 0.000 2.598 278 c HN 0.395 nan 8.230 nan 0.000 0.598 279 S N 2.048 117.733 115.700 -0.024 0.000 2.429 279 S HA 0.514 4.985 4.470 0.002 0.000 0.302 279 S C -0.259 174.348 174.600 0.012 0.000 1.115 279 S CA -0.449 57.761 58.200 0.016 0.000 1.095 279 S CB 0.391 63.648 63.200 0.095 0.000 0.987 279 S HN 0.866 nan 8.310 nan 0.000 0.474 280 c N 3.172 121.773 118.600 0.002 0.000 2.779 280 c HA 0.919 5.491 4.570 0.002 0.000 0.314 280 c C -0.780 173.348 174.090 0.064 0.000 1.231 280 c CA -1.049 55.262 56.329 -0.030 0.000 1.652 280 c CB 0.540 43.002 42.510 -0.080 0.000 2.198 280 c HN 0.960 nan 8.230 nan 0.000 0.483 281 Y N -1.072 119.194 120.300 -0.057 0.000 2.638 281 Y HA 0.808 5.359 4.550 0.002 0.000 0.335 281 Y C -0.410 175.491 175.900 0.003 0.000 1.155 281 Y CA -0.828 57.259 58.100 -0.020 0.000 1.046 281 Y CB 1.025 39.487 38.460 0.003 0.000 1.303 281 Y HN 0.914 nan 8.280 nan 0.000 0.460 282 G N 0.885 109.756 108.800 0.118 0.000 2.571 282 G HA2 0.661 4.622 3.960 0.002 0.000 0.304 282 G HA3 0.661 4.622 3.960 0.002 0.000 0.304 282 G C -1.942 173.098 174.900 0.233 0.000 1.314 282 G CA -1.060 44.067 45.100 0.045 0.000 0.975 282 G HN 0.962 nan 8.290 nan 0.000 0.485 283 E N -0.242 120.096 120.200 0.231 0.000 2.363 283 E HA 0.513 4.864 4.350 0.002 0.000 0.281 283 E C -0.141 176.562 176.600 0.171 0.000 0.953 283 E CA -1.146 55.457 56.400 0.338 0.000 0.778 283 E CB 0.993 30.926 29.700 0.389 0.000 1.220 283 E HN 0.539 nan 8.360 nan 0.000 0.431 284 R N 2.141 122.728 120.500 0.145 0.000 3.158 284 R HA -0.137 4.204 4.340 0.002 0.000 0.244 284 R C 0.176 176.472 176.300 -0.006 0.000 0.900 284 R CA 0.708 56.844 56.100 0.060 0.000 0.618 284 R CB -2.196 28.130 30.300 0.043 0.000 1.061 284 R HN 1.529 nan 8.270 nan 0.000 0.471 285 A N -0.534 122.239 122.820 -0.078 0.000 2.826 285 A HA -0.283 4.038 4.320 0.002 0.000 0.274 285 A C 0.295 177.734 177.584 -0.243 0.000 1.443 285 A CA 1.953 53.778 52.037 -0.353 0.000 0.833 285 A CB -0.912 17.900 19.000 -0.314 0.000 1.023 285 A HN 0.721 nan 8.150 nan 0.000 0.600 286 E N -0.924 119.205 120.200 -0.120 0.000 2.293 286 E HA 0.723 5.074 4.350 0.002 0.000 0.270 286 E C -0.868 175.673 176.600 -0.098 0.000 0.879 286 E CA -0.884 55.465 56.400 -0.085 0.000 0.756 286 E CB 1.251 30.923 29.700 -0.045 0.000 1.208 286 E HN 0.471 nan 8.360 nan 0.000 0.428 287 I N 2.947 123.450 120.570 -0.111 0.000 2.378 287 I HA 0.285 4.457 4.170 0.002 0.000 0.291 287 I C -0.551 175.417 176.117 -0.248 0.000 0.992 287 I CA -0.476 60.719 61.300 -0.175 0.000 1.154 287 I CB 2.134 40.078 38.000 -0.094 0.000 1.315 287 I HN 0.426 nan 8.210 nan 0.000 0.448 288 T N 4.913 119.169 114.554 -0.497 0.000 2.779 288 T HA 0.406 4.758 4.350 0.002 0.000 0.280 288 T C -0.713 173.744 174.700 -0.404 0.000 0.987 288 T CA -0.349 61.465 62.100 -0.477 0.000 0.966 288 T CB 0.834 69.314 68.868 -0.646 0.000 0.933 288 T HN 0.499 nan 8.240 nan 0.000 0.442 289 c N 3.162 121.645 118.600 -0.195 0.000 2.369 289 c HA 0.671 5.243 4.570 0.002 0.000 0.322 289 c C 0.560 174.609 174.090 -0.068 0.000 1.258 289 c CA -0.804 55.455 56.329 -0.116 0.000 1.487 289 c CB 0.899 43.347 42.510 -0.103 0.000 2.165 289 c HN 0.867 nan 8.230 nan 0.000 0.483 290 T N 2.730 117.267 114.554 -0.028 0.000 2.756 290 T HA 0.499 4.851 4.350 0.002 0.000 0.290 290 T C 0.112 174.798 174.700 -0.024 0.000 0.985 290 T CA -0.224 61.864 62.100 -0.019 0.000 0.955 290 T CB 0.397 69.266 68.868 0.003 0.000 0.930 290 T HN 0.823 nan 8.240 nan 0.000 0.451 291 c N 2.073 120.649 118.600 -0.041 0.000 2.824 291 c HA 0.755 5.327 4.570 0.002 0.000 0.405 291 c C 0.324 174.406 174.090 -0.012 0.000 2.178 291 c CA -1.192 55.116 56.329 -0.036 0.000 1.755 291 c CB 0.829 43.311 42.510 -0.048 0.000 2.291 291 c HN 0.867 nan 8.230 nan 0.000 0.462 292 R N 1.186 121.692 120.500 0.011 0.000 2.409 292 R HA 0.311 4.652 4.340 0.002 0.000 0.313 292 R C -1.668 174.725 176.300 0.154 0.000 0.953 292 R CA -0.057 56.080 56.100 0.062 0.000 0.849 292 R CB 0.840 31.157 30.300 0.030 0.000 1.171 292 R HN 0.833 nan 8.270 nan 0.000 0.458 293 D N 3.738 124.260 120.400 0.204 0.000 2.441 293 D HA 0.019 4.661 4.640 0.002 0.000 0.221 293 D C 0.197 176.665 176.300 0.279 0.000 1.156 293 D CA 0.040 54.235 54.000 0.326 0.000 0.896 293 D CB 0.706 41.717 40.800 0.351 0.000 1.028 293 D HN 0.668 nan 8.370 nan 0.000 0.509 294 N N 3.258 122.175 118.700 0.361 0.000 2.270 294 N HA -0.141 4.600 4.740 0.002 0.000 0.181 294 N C 1.409 176.964 175.510 0.076 0.000 1.016 294 N CA 0.493 53.649 53.050 0.177 0.000 0.870 294 N CB 0.016 38.626 38.487 0.206 0.000 0.979 294 N HN 0.501 nan 8.380 nan 0.000 0.431 295 W N 1.619 122.720 121.300 -0.332 0.000 2.380 295 W HA -0.092 4.569 4.660 0.002 0.000 0.317 295 W C 1.572 178.031 176.519 -0.099 0.000 1.196 295 W CA 1.695 58.866 57.345 -0.291 0.000 1.307 295 W CB -0.347 28.843 29.460 -0.450 0.000 1.157 295 W HN 0.119 nan 8.180 nan 0.000 0.483 296 Q N -1.669 118.004 119.800 -0.211 0.000 2.313 296 Q HA 0.234 4.575 4.340 0.002 0.000 0.263 296 Q C 0.874 176.776 176.000 -0.164 0.000 0.820 296 Q CA 0.406 56.006 55.803 -0.338 0.000 0.974 296 Q CB 0.747 29.054 28.738 -0.720 0.000 1.156 296 Q HN 0.098 nan 8.270 nan 0.000 0.517 297 G N 0.031 108.805 108.800 -0.044 0.000 2.353 297 G HA2 0.280 4.242 3.960 0.002 0.000 0.284 297 G HA3 0.280 4.242 3.960 0.002 0.000 0.284 297 G C 0.118 175.066 174.900 0.081 0.000 1.172 297 G CA -0.235 44.879 45.100 0.023 0.000 0.854 297 G HN 0.011 nan 8.290 nan 0.000 0.485 298 S N 1.057 116.807 115.700 0.083 0.000 2.503 298 S HA 0.024 4.495 4.470 0.002 0.000 0.215 298 S C 1.111 175.757 174.600 0.076 0.000 1.003 298 S CA -0.318 57.936 58.200 0.089 0.000 0.910 298 S CB -0.056 63.211 63.200 0.112 0.000 0.790 298 S HN 0.844 nan 8.310 nan 0.000 0.514 299 N N 1.864 120.624 118.700 0.101 0.000 2.463 299 N HA 0.214 4.956 4.740 0.002 0.000 0.270 299 N C -0.561 175.074 175.510 0.209 0.000 1.205 299 N CA -0.395 52.713 53.050 0.097 0.000 0.974 299 N CB 0.455 38.993 38.487 0.084 0.000 1.197 299 N HN 0.028 nan 8.380 nan 0.000 0.504 300 R N 0.100 120.701 120.500 0.169 0.000 2.368 300 R HA 0.414 4.755 4.340 0.002 0.000 0.302 300 R C -2.162 174.192 176.300 0.090 0.000 1.002 300 R CA -1.665 54.514 56.100 0.130 0.000 0.929 300 R CB 1.270 31.585 30.300 0.026 0.000 1.073 300 R HN 0.547 nan 8.270 nan 0.000 0.464 301 P HA 0.070 nan 4.420 nan 0.000 0.271 301 P C -0.691 176.486 177.300 -0.205 0.000 1.218 301 P CA -0.146 62.678 63.100 -0.460 0.000 0.780 301 P CB 1.021 32.411 31.700 -0.517 0.000 0.901 302 V N 4.067 123.864 119.914 -0.195 0.000 2.638 302 V HA 0.402 4.524 4.120 0.002 0.000 0.306 302 V C 0.250 176.300 176.094 -0.074 0.000 1.052 302 V CA -0.545 61.698 62.300 -0.095 0.000 0.885 302 V CB 1.910 33.705 31.823 -0.047 0.000 0.999 302 V HN 0.393 nan 8.190 nan 0.000 0.424 303 I N 4.544 125.082 120.570 -0.054 0.000 2.389 303 I HA 0.543 4.715 4.170 0.002 0.000 0.288 303 I C -0.072 176.033 176.117 -0.020 0.000 0.999 303 I CA -0.515 60.780 61.300 -0.009 0.000 1.129 303 I CB 1.740 39.727 38.000 -0.023 0.000 1.288 303 I HN 0.484 nan 8.210 nan 0.000 0.444 304 R N 6.492 127.002 120.500 0.018 0.000 2.295 304 R HA 0.664 5.005 4.340 0.002 0.000 0.324 304 R C -0.988 175.346 176.300 0.057 0.000 0.968 304 R CA -0.329 55.769 56.100 -0.003 0.000 0.837 304 R CB 1.446 31.740 30.300 -0.010 0.000 1.133 304 R HN 0.524 nan 8.270 nan 0.000 0.450 305 I N 1.452 122.040 120.570 0.031 0.000 2.404 305 I HA 0.206 4.378 4.170 0.002 0.000 0.293 305 I C -0.441 175.717 176.117 0.068 0.000 0.992 305 I CA -0.751 60.607 61.300 0.098 0.000 1.149 305 I CB 1.888 39.936 38.000 0.080 0.000 1.315 305 I HN 0.446 nan 8.210 nan 0.000 0.446 306 D N 8.610 129.067 120.400 0.095 0.000 2.412 306 D HA 0.225 4.866 4.640 0.002 0.000 0.224 306 D C -1.759 174.586 176.300 0.074 0.000 1.093 306 D CA -2.279 51.742 54.000 0.035 0.000 0.850 306 D CB 1.679 42.483 40.800 0.007 0.000 1.046 306 D HN 0.239 nan 8.370 nan 0.000 0.507 307 P HA -0.049 nan 4.420 nan 0.000 0.241 307 P C 1.152 178.510 177.300 0.097 0.000 1.191 307 P CA 0.136 63.327 63.100 0.152 0.000 0.771 307 P CB 0.859 32.654 31.700 0.158 0.000 0.929 308 V N 0.775 120.718 119.914 0.047 0.000 2.436 308 V HA 0.031 4.153 4.120 0.002 0.000 0.240 308 V C 2.732 178.801 176.094 -0.042 0.000 1.040 308 V CA 1.854 64.179 62.300 0.042 0.000 1.052 308 V CB -1.391 30.471 31.823 0.066 0.000 0.707 308 V HN 0.045 nan 8.190 nan 0.000 0.469 309 A N -0.895 121.889 122.820 -0.061 0.000 2.119 309 A HA 0.027 4.348 4.320 0.002 0.000 0.217 309 A C 1.360 178.818 177.584 -0.209 0.000 1.153 309 A CA 0.765 52.740 52.037 -0.103 0.000 0.692 309 A CB -0.552 18.404 19.000 -0.073 0.000 0.799 309 A HN 0.549 nan 8.150 nan 0.000 0.458 310 M N 0.293 119.724 119.600 -0.282 0.000 2.298 310 M HA -0.160 4.321 4.480 0.002 0.000 0.196 310 M C 0.024 176.011 176.300 -0.522 0.000 0.531 310 M CA 0.887 55.727 55.300 -0.766 0.000 0.459 310 M CB -2.522 29.439 32.600 -1.065 0.000 1.279 310 M HN 0.661 nan 8.290 nan 0.000 0.915 311 T N -2.738 111.761 114.554 -0.092 0.000 2.887 311 T HA 0.944 5.295 4.350 0.002 0.000 0.292 311 T C -0.547 174.294 174.700 0.236 0.000 1.087 311 T CA -0.687 61.453 62.100 0.068 0.000 1.009 311 T CB 2.944 71.791 68.868 -0.034 0.000 1.203 311 T HN 0.550 nan 8.240 nan 0.000 0.518 312 H N -1.175 117.932 119.070 0.062 0.000 2.948 312 H HA 0.743 5.300 4.556 0.002 0.000 0.315 312 H C -1.420 173.919 175.328 0.020 0.000 1.360 312 H CA -0.643 55.436 56.048 0.051 0.000 1.125 312 H CB 1.259 31.066 29.762 0.074 0.000 1.844 312 H HN 1.053 nan 8.280 nan 0.000 0.529 313 T N -1.063 113.466 114.554 -0.042 0.000 2.883 313 T HA 0.641 4.992 4.350 0.002 0.000 0.296 313 T C -0.591 174.137 174.700 0.047 0.000 1.117 313 T CA -0.476 61.567 62.100 -0.095 0.000 1.006 313 T CB 1.685 70.522 68.868 -0.051 0.000 1.191 313 T HN 1.049 nan 8.240 nan 0.000 0.508 314 S N 0.339 116.050 115.700 0.018 0.000 2.546 314 S HA 0.803 5.275 4.470 0.002 0.000 0.274 314 S C -0.965 173.626 174.600 -0.016 0.000 1.121 314 S CA -0.681 57.528 58.200 0.015 0.000 0.887 314 S CB 2.229 65.451 63.200 0.036 0.000 1.094 314 S HN 1.376 nan 8.310 nan 0.000 0.474 315 Q N 0.790 120.552 119.800 -0.063 0.000 2.813 315 Q HA 0.612 4.954 4.340 0.002 0.000 0.338 315 Q C -1.914 173.996 176.000 -0.151 0.000 0.785 315 Q CA -1.032 54.762 55.803 -0.016 0.000 0.834 315 Q CB 0.541 29.307 28.738 0.046 0.000 1.329 315 Q HN 0.674 nan 8.270 nan 0.000 0.511 316 Y N -0.197 120.119 120.300 0.025 0.000 2.598 316 Y HA 0.552 5.104 4.550 0.003 0.000 0.340 316 Y C -0.126 175.780 175.900 0.011 0.000 1.038 316 Y CA -1.121 56.991 58.100 0.021 0.000 1.100 316 Y CB 1.715 40.190 38.460 0.024 0.000 1.281 316 Y HN 0.466 nan 8.280 nan 0.000 0.488 317 I N 1.941 122.611 120.570 0.166 0.000 2.505 317 I HA -0.112 4.060 4.170 0.002 0.000 0.287 317 I C 0.554 176.718 176.117 0.080 0.000 1.104 317 I CA 0.097 61.447 61.300 0.084 0.000 1.387 317 I CB 0.365 38.389 38.000 0.040 0.000 1.404 317 I HN 0.838 nan 8.210 nan 0.000 0.528 318 c N 3.446 122.079 118.600 0.054 0.000 2.413 318 c HA -0.136 4.435 4.570 0.002 0.000 0.277 318 c C 1.918 175.998 174.090 -0.017 0.000 1.265 318 c CA 0.408 56.754 56.329 0.028 0.000 1.752 318 c CB -0.825 41.697 42.510 0.021 0.000 1.998 318 c HN 0.873 nan 8.230 nan 0.000 0.489 319 S N 1.778 117.460 115.700 -0.030 0.000 2.573 319 S HA -0.024 4.448 4.470 0.002 0.000 0.297 319 S C -0.727 173.802 174.600 -0.118 0.000 1.280 319 S CA -0.578 57.582 58.200 -0.066 0.000 1.061 319 S CB 0.665 63.826 63.200 -0.065 0.000 0.812 319 S HN 0.400 nan 8.310 nan 0.000 0.500 320 P HA -0.018 nan 4.420 nan 0.000 0.230 320 P C 0.116 177.292 177.300 -0.207 0.000 1.158 320 P CA 0.425 63.393 63.100 -0.220 0.000 0.769 320 P CB -0.116 31.481 31.700 -0.172 0.000 0.807 321 V N 2.662 122.486 119.914 -0.150 0.000 2.302 321 V HA 0.023 4.144 4.120 0.002 0.000 0.244 321 V C 1.019 177.029 176.094 -0.139 0.000 1.160 321 V CA -0.104 62.115 62.300 -0.135 0.000 1.127 321 V CB -0.963 30.791 31.823 -0.115 0.000 1.253 321 V HN -0.007 nan 8.190 nan 0.000 0.496 322 L N 4.657 125.787 121.223 -0.155 0.000 2.453 322 L HA 0.233 4.574 4.340 0.002 0.000 0.272 322 L C 1.377 178.187 176.870 -0.100 0.000 1.182 322 L CA 0.265 55.028 54.840 -0.129 0.000 0.858 322 L CB 0.775 42.752 42.059 -0.136 0.000 1.120 322 L HN 0.728 nan 8.230 nan 0.000 0.474 323 T N -3.765 110.741 114.554 -0.080 0.000 3.091 323 T HA 0.135 4.487 4.350 0.002 0.000 0.277 323 T C 0.257 174.922 174.700 -0.059 0.000 0.996 323 T CA -0.525 61.516 62.100 -0.098 0.000 0.897 323 T CB 0.174 68.955 68.868 -0.145 0.000 1.109 323 T HN 0.447 nan 8.240 nan 0.000 0.534 324 D N 1.852 122.243 120.400 -0.014 0.000 2.451 324 D HA 0.381 5.022 4.640 0.002 0.000 0.259 324 D C -0.525 175.790 176.300 0.025 0.000 1.201 324 D CA -0.428 53.582 54.000 0.018 0.000 1.028 324 D CB 1.151 41.980 40.800 0.049 0.000 1.095 324 D HN 0.320 nan 8.370 nan 0.000 0.539 325 N N 0.088 118.820 118.700 0.052 0.000 2.371 325 N HA 0.221 4.963 4.740 0.002 0.000 0.280 325 N C -2.993 172.564 175.510 0.079 0.000 1.084 325 N CA -1.214 51.874 53.050 0.064 0.000 0.892 325 N CB 2.590 41.127 38.487 0.082 0.000 1.653 325 N HN 0.097 nan 8.380 nan 0.000 0.480 326 P HA 0.145 nan 4.420 nan 0.000 0.270 326 P C -0.943 176.386 177.300 0.048 0.000 1.227 326 P CA 0.214 63.348 63.100 0.058 0.000 0.788 326 P CB 0.920 32.652 31.700 0.054 0.000 0.926 327 R N -0.946 119.578 120.500 0.040 0.000 2.716 327 R HA 0.669 5.010 4.340 0.002 0.000 0.271 327 R C -3.103 173.222 176.300 0.041 0.000 1.028 327 R CA -2.208 53.916 56.100 0.042 0.000 0.883 327 R CB 0.235 30.552 30.300 0.027 0.000 1.250 327 R HN 0.120 nan 8.270 nan 0.000 0.465 328 P HA 0.108 nan 4.420 nan 0.000 0.277 328 P C -0.780 176.540 177.300 0.034 0.000 1.276 328 P CA -0.617 62.520 63.100 0.062 0.000 0.788 328 P CB 0.414 32.190 31.700 0.126 0.000 1.114 329 N N 0.561 119.275 118.700 0.024 0.000 2.444 329 N HA 0.055 4.796 4.740 0.002 0.000 0.255 329 N C -0.374 175.117 175.510 -0.032 0.000 1.255 329 N CA 0.084 53.130 53.050 -0.006 0.000 0.933 329 N CB -0.091 38.395 38.487 -0.003 0.000 1.143 329 N HN 0.357 nan 8.380 nan 0.000 0.453 330 D N 1.870 122.230 120.400 -0.067 0.000 2.450 330 D HA 0.097 4.739 4.640 0.002 0.000 0.247 330 D C -1.422 174.814 176.300 -0.107 0.000 1.162 330 D CA -0.346 53.582 54.000 -0.120 0.000 0.879 330 D CB 0.426 41.161 40.800 -0.109 0.000 1.163 330 D HN 0.343 nan 8.370 nan 0.000 0.472 331 P HA 0.123 nan 4.420 nan 0.000 0.302 331 P C 0.583 177.822 177.300 -0.101 0.000 1.307 331 P CA -0.185 62.854 63.100 -0.102 0.000 0.754 331 P CB 0.583 32.209 31.700 -0.124 0.000 1.298 332 T N -4.048 110.469 114.554 -0.062 0.000 3.014 332 T HA 0.221 4.573 4.350 0.002 0.000 0.250 332 T C 0.733 175.397 174.700 -0.059 0.000 1.060 332 T CA 0.098 62.164 62.100 -0.055 0.000 1.040 332 T CB -0.356 68.493 68.868 -0.032 0.000 0.971 332 T HN 0.291 nan 8.240 nan 0.000 0.497 336 K N -0.643 119.775 120.400 0.030 0.000 2.471 336 K HA 0.460 4.781 4.320 0.002 0.000 0.252 336 K C -0.097 176.519 176.600 0.026 0.000 0.938 336 K CA -0.780 55.526 56.287 0.031 0.000 0.796 336 K CB 2.104 34.615 32.500 0.019 0.000 1.161 336 K HN 0.452 nan 8.250 nan 0.000 0.425 337 c N 1.523 120.150 118.600 0.044 0.000 2.504 337 c HA 0.039 4.611 4.570 0.002 0.000 0.279 337 c C 1.016 175.203 174.090 0.161 0.000 1.358 337 c CA 0.204 56.589 56.329 0.093 0.000 1.747 337 c CB -0.732 41.815 42.510 0.062 0.000 2.037 337 c HN 0.851 nan 8.230 nan 0.000 0.503 338 N N 0.019 118.786 118.700 0.111 0.000 2.299 338 N HA 0.191 4.933 4.740 0.002 0.000 0.246 338 N C -1.306 174.265 175.510 0.102 0.000 1.254 338 N CA 0.083 53.235 53.050 0.170 0.000 0.879 338 N CB 0.542 39.090 38.487 0.102 0.000 1.214 338 N HN 0.371 nan 8.380 nan 0.000 0.510 339 D N -0.018 120.288 120.400 -0.157 0.000 2.655 339 D HA 0.222 4.864 4.640 0.002 0.000 0.229 339 D C -2.840 172.905 176.300 -0.924 0.000 1.229 339 D CA -1.294 52.495 54.000 -0.352 0.000 0.807 339 D CB 2.809 43.482 40.800 -0.211 0.000 1.514 339 D HN -0.168 nan 8.370 nan 0.000 0.444 340 P HA 0.032 nan 4.420 nan 0.000 0.268 340 P C -0.724 176.327 177.300 -0.415 0.000 1.205 340 P CA -0.096 62.540 63.100 -0.775 0.000 0.771 340 P CB 0.383 31.840 31.700 -0.405 0.000 0.858 341 Y N 6.007 126.095 120.300 -0.354 0.000 2.365 341 Y HA 0.262 4.813 4.550 0.002 0.000 0.340 341 Y C -1.884 173.913 175.900 -0.171 0.000 1.016 341 Y CA -1.912 56.058 58.100 -0.217 0.000 1.196 341 Y CB 0.616 38.986 38.460 -0.150 0.000 1.167 341 Y HN 0.335 nan 8.280 nan 0.000 0.509 342 P HA 0.415 nan 4.420 nan 0.000 0.282 342 P C 0.040 177.183 177.300 -0.262 0.000 1.287 342 P CA 0.574 63.446 63.100 -0.381 0.000 0.792 342 P CB 1.945 33.412 31.700 -0.389 0.000 1.163 343 G N -0.848 107.863 108.800 -0.148 0.000 2.545 343 G HA2 -0.116 3.845 3.960 0.002 0.000 0.195 343 G HA3 -0.116 3.845 3.960 0.002 0.000 0.195 343 G C -0.072 174.812 174.900 -0.026 0.000 1.009 343 G CA -0.361 44.700 45.100 -0.064 0.000 0.703 343 G HN 0.611 nan 8.290 nan 0.000 0.479 344 N N 1.078 119.763 118.700 -0.024 0.000 2.397 344 N HA 0.424 5.166 4.740 0.002 0.000 0.291 344 N C -1.711 173.795 175.510 -0.006 0.000 1.065 344 N CA -0.572 52.478 53.050 0.000 0.000 0.884 344 N CB 1.686 40.188 38.487 0.025 0.000 1.551 344 N HN 0.202 nan 8.380 nan 0.000 0.487 345 N N 0.571 119.277 118.700 0.011 0.000 2.362 345 N HA 0.338 5.079 4.740 0.002 0.000 0.299 345 N C -0.335 175.215 175.510 0.067 0.000 1.170 345 N CA -0.439 52.633 53.050 0.035 0.000 0.825 345 N CB 0.953 39.473 38.487 0.055 0.000 1.299 345 N HN 0.512 nan 8.380 nan 0.000 0.502 346 N N -0.081 118.682 118.700 0.105 0.000 2.714 346 N HA -0.251 4.491 4.740 0.002 0.000 0.252 346 N C -1.108 174.444 175.510 0.070 0.000 1.014 346 N CA 0.528 53.632 53.050 0.090 0.000 0.735 346 N CB -0.700 37.834 38.487 0.078 0.000 0.924 346 N HN 0.560 nan 8.380 nan 0.000 0.540 347 N N -1.010 117.736 118.700 0.077 0.000 3.348 347 N HA 0.735 5.476 4.740 0.002 0.000 0.233 347 N C -0.665 174.899 175.510 0.091 0.000 1.440 347 N CA 0.416 53.515 53.050 0.081 0.000 0.887 347 N CB 1.526 40.054 38.487 0.067 0.000 1.410 347 N HN 0.261 nan 8.380 nan 0.000 0.502 348 G N -0.791 108.071 108.800 0.102 0.000 2.325 348 G HA2 0.501 4.462 3.960 0.002 0.000 0.295 348 G HA3 0.501 4.462 3.960 0.002 0.000 0.295 348 G C -2.035 172.936 174.900 0.118 0.000 1.274 348 G CA 0.204 45.364 45.100 0.100 0.000 0.857 348 G HN 1.009 nan 8.290 nan 0.000 0.499 349 V N -0.191 119.772 119.914 0.081 0.000 3.000 349 V HA 0.682 4.804 4.120 0.002 0.000 0.300 349 V C -0.452 175.559 176.094 -0.138 0.000 1.251 349 V CA -0.809 61.532 62.300 0.068 0.000 0.972 349 V CB 1.908 33.838 31.823 0.179 0.000 1.065 349 V HN 1.060 nan 8.190 nan 0.000 0.431 350 K N 3.411 123.459 120.400 -0.586 0.000 2.448 350 K HA 0.584 4.906 4.320 0.002 0.000 0.278 350 K C 0.046 176.535 176.600 -0.185 0.000 1.009 350 K CA 0.902 56.869 56.287 -0.534 0.000 0.995 350 K CB 0.745 32.633 32.500 -1.019 0.000 0.917 350 K HN 1.047 nan 8.250 nan 0.000 0.481 351 G N 2.380 111.150 108.800 -0.050 0.000 2.827 351 G HA2 0.681 4.643 3.960 0.002 0.000 0.296 351 G HA3 0.681 4.643 3.960 0.002 0.000 0.296 351 G C -1.589 173.385 174.900 0.125 0.000 1.362 351 G CA -0.813 44.328 45.100 0.068 0.000 0.809 351 G HN 0.656 nan 8.290 nan 0.000 0.522 352 F N -1.373 118.538 119.950 -0.066 0.000 2.831 352 F HA 0.875 5.404 4.527 0.002 0.000 0.318 352 F C -0.494 175.259 175.800 -0.078 0.000 1.174 352 F CA -0.752 57.194 58.000 -0.090 0.000 0.918 352 F CB 1.493 40.416 39.000 -0.130 0.000 1.364 352 F HN 1.246 nan 8.300 nan 0.000 0.475 353 S N -0.610 114.934 115.700 -0.261 0.000 2.611 353 S HA 0.677 5.148 4.470 0.002 0.000 0.268 353 S C -2.438 172.149 174.600 -0.023 0.000 1.156 353 S CA -0.838 57.223 58.200 -0.231 0.000 0.817 353 S CB 1.492 64.618 63.200 -0.123 0.000 1.122 353 S HN 0.866 nan 8.310 nan 0.000 0.466 354 Y N 0.603 120.996 120.300 0.155 0.000 2.338 354 Y HA 0.554 5.105 4.550 0.002 0.000 0.328 354 Y C -0.625 175.381 175.900 0.177 0.000 0.965 354 Y CA -0.703 57.435 58.100 0.063 0.000 1.208 354 Y CB 1.631 40.078 38.460 -0.020 0.000 1.132 354 Y HN 0.587 nan 8.280 nan 0.000 0.469 355 L N 4.235 125.674 121.223 0.360 0.000 2.264 355 L HA 0.408 4.749 4.340 0.002 0.000 0.287 355 L C -0.517 176.509 176.870 0.261 0.000 1.039 355 L CA -0.151 54.843 54.840 0.257 0.000 0.829 355 L CB 0.866 43.040 42.059 0.193 0.000 1.211 355 L HN 0.575 nan 8.230 nan 0.000 0.427 356 D N 2.769 123.293 120.400 0.207 0.000 2.968 356 D HA 0.386 5.027 4.640 0.002 0.000 0.301 356 D C 0.699 177.070 176.300 0.118 0.000 1.226 356 D CA 0.634 54.739 54.000 0.174 0.000 0.746 356 D CB 0.607 41.523 40.800 0.193 0.000 1.278 356 D HN 0.625 nan 8.370 nan 0.000 0.544 357 G N 0.120 108.975 108.800 0.092 0.000 2.591 357 G HA2 -0.381 3.580 3.960 0.002 0.000 0.298 357 G HA3 -0.381 3.580 3.960 0.002 0.000 0.298 357 G C 1.424 176.353 174.900 0.048 0.000 1.195 357 G CA 1.341 46.477 45.100 0.060 0.000 0.989 357 G HN 1.004 nan 8.290 nan 0.000 0.551 358 V N -1.332 118.604 119.914 0.038 0.000 2.626 358 V HA 0.098 4.219 4.120 0.002 0.000 0.252 358 V C 1.729 177.844 176.094 0.035 0.000 1.067 358 V CA 2.661 64.973 62.300 0.020 0.000 1.081 358 V CB -0.558 31.277 31.823 0.019 0.000 0.686 358 V HN 0.738 nan 8.190 nan 0.000 0.468 359 N N 1.251 120.000 118.700 0.083 0.000 2.878 359 N HA 0.088 4.830 4.740 0.002 0.000 0.282 359 N C -0.251 175.401 175.510 0.237 0.000 1.284 359 N CA 0.214 53.357 53.050 0.154 0.000 1.053 359 N CB -0.802 37.756 38.487 0.118 0.000 1.382 359 N HN 0.591 nan 8.380 nan 0.000 0.529 360 T N 0.433 115.079 114.554 0.153 0.000 2.771 360 T HA 0.356 4.707 4.350 0.002 0.000 0.281 360 T C -0.916 173.878 174.700 0.158 0.000 0.982 360 T CA -0.239 61.974 62.100 0.187 0.000 0.978 360 T CB 0.517 69.435 68.868 0.085 0.000 0.930 360 T HN 0.187 nan 8.240 nan 0.000 0.447 361 W N 3.062 124.451 121.300 0.149 0.000 2.785 361 W HA 0.653 5.315 4.660 0.002 0.000 0.333 361 W C -1.018 175.514 176.519 0.022 0.000 1.062 361 W CA -0.849 56.588 57.345 0.153 0.000 1.233 361 W CB 1.197 30.878 29.460 0.367 0.000 1.413 361 W HN 0.342 nan 8.180 nan 0.000 0.489 362 L N 3.056 124.354 121.223 0.126 0.000 2.346 362 L HA 0.869 5.210 4.340 0.002 0.000 0.276 362 L C 0.606 177.302 176.870 -0.290 0.000 1.006 362 L CA -1.001 53.752 54.840 -0.145 0.000 0.817 362 L CB 1.398 43.373 42.059 -0.140 0.000 1.272 362 L HN 0.565 nan 8.230 nan 0.000 0.421 363 G N 2.031 110.457 108.800 -0.623 0.000 2.417 363 G HA2 0.842 4.804 3.960 0.002 0.000 0.334 363 G HA3 0.842 4.804 3.960 0.002 0.000 0.334 363 G C -0.916 173.644 174.900 -0.566 0.000 1.150 363 G CA -0.495 44.234 45.100 -0.618 0.000 0.923 363 G HN 0.779 nan 8.290 nan 0.000 0.485 364 R N -1.059 118.919 120.500 -0.871 0.000 2.728 364 R HA 0.575 4.917 4.340 0.002 0.000 0.274 364 R C -0.366 175.442 176.300 -0.821 0.000 1.032 364 R CA -0.890 54.840 56.100 -0.618 0.000 0.866 364 R CB 0.251 30.351 30.300 -0.333 0.000 1.263 364 R HN 0.661 nan 8.270 nan 0.000 0.475 365 T N -1.005 113.344 114.554 -0.342 0.000 2.898 365 T HA 0.308 4.659 4.350 0.002 0.000 0.301 365 T C 1.293 175.912 174.700 -0.134 0.000 1.049 365 T CA -0.717 61.302 62.100 -0.135 0.000 1.095 365 T CB 0.556 69.459 68.868 0.059 0.000 0.976 365 T HN 0.553 nan 8.240 nan 0.000 0.539 366 I N 0.891 121.421 120.570 -0.067 0.000 2.277 366 I HA -0.035 4.137 4.170 0.002 0.000 0.243 366 I C 1.995 178.097 176.117 -0.025 0.000 1.094 366 I CA 0.549 61.818 61.300 -0.052 0.000 1.393 366 I CB -0.366 37.620 38.000 -0.023 0.000 1.078 366 I HN 0.723 nan 8.210 nan 0.000 0.417 367 S N 1.592 117.297 115.700 0.007 0.000 2.560 367 S HA 0.068 4.540 4.470 0.002 0.000 0.284 367 S C 1.030 175.645 174.600 0.025 0.000 1.327 367 S CA -0.423 57.791 58.200 0.024 0.000 1.055 367 S CB 0.584 63.820 63.200 0.061 0.000 0.868 367 S HN 0.348 nan 8.310 nan 0.000 0.506 368 I N 1.967 122.549 120.570 0.021 0.000 3.860 368 I HA 0.358 4.530 4.170 0.002 0.000 0.319 368 I C 1.452 177.593 176.117 0.040 0.000 1.279 368 I CA 0.405 61.718 61.300 0.021 0.000 1.220 368 I CB -0.236 37.770 38.000 0.010 0.000 1.027 368 I HN 0.562 nan 8.210 nan 0.000 0.428 369 A N 1.138 123.990 122.820 0.053 0.000 1.942 369 A HA 0.339 4.661 4.320 0.002 0.000 0.209 369 A C 1.297 178.935 177.584 0.091 0.000 1.214 369 A CA 0.898 52.974 52.037 0.065 0.000 0.686 369 A CB -0.210 18.828 19.000 0.062 0.000 0.871 369 A HN 0.580 nan 8.150 nan 0.000 0.460 370 S N -1.622 114.154 115.700 0.127 0.000 2.720 370 S HA 0.575 5.047 4.470 0.002 0.000 0.287 370 S C -0.696 174.031 174.600 0.212 0.000 1.168 370 S CA -0.849 57.454 58.200 0.172 0.000 0.832 370 S CB 0.797 64.142 63.200 0.240 0.000 1.166 370 S HN 0.222 nan 8.310 nan 0.000 0.493 371 R N 1.169 121.819 120.500 0.250 0.000 3.710 371 R HA 0.430 4.771 4.340 0.002 0.000 0.201 371 R C -0.343 176.213 176.300 0.426 0.000 1.641 371 R CA -0.022 56.251 56.100 0.288 0.000 1.390 371 R CB 0.004 30.449 30.300 0.242 0.000 1.341 371 R HN 0.513 nan 8.270 nan 0.000 0.728 372 S N 0.852 116.745 115.700 0.321 0.000 2.594 372 S HA 0.653 5.125 4.470 0.002 0.000 0.296 372 S C -0.009 174.667 174.600 0.128 0.000 1.124 372 S CA 0.111 58.444 58.200 0.222 0.000 1.011 372 S CB 1.329 64.591 63.200 0.104 0.000 1.016 372 S HN 0.814 nan 8.310 nan 0.000 0.485 373 G N 2.780 111.647 108.800 0.112 0.000 2.880 373 G HA2 -0.119 3.843 3.960 0.002 0.000 0.617 373 G HA3 -0.119 3.843 3.960 0.002 0.000 0.617 373 G C -1.280 173.750 174.900 0.216 0.000 1.493 373 G CA -0.040 45.130 45.100 0.117 0.000 0.916 373 G HN 1.320 nan 8.290 nan 0.000 0.553 374 Y N 0.482 120.831 120.300 0.081 0.000 2.436 374 Y HA 0.537 5.088 4.550 0.002 0.000 0.327 374 Y C -0.295 175.650 175.900 0.076 0.000 1.138 374 Y CA -0.105 58.045 58.100 0.083 0.000 1.042 374 Y CB 1.566 40.103 38.460 0.130 0.000 1.302 374 Y HN 1.089 nan 8.280 nan 0.000 0.439 375 E N 4.865 124.881 120.200 -0.307 0.000 2.408 375 E HA 0.620 4.972 4.350 0.002 0.000 0.275 375 E C -1.748 174.746 176.600 -0.176 0.000 0.935 375 E CA -1.298 55.051 56.400 -0.084 0.000 0.775 375 E CB 2.385 32.049 29.700 -0.060 0.000 1.277 375 E HN 0.351 nan 8.360 nan 0.000 0.455 376 M N 2.258 121.870 119.600 0.021 0.000 2.294 376 M HA 0.467 4.949 4.480 0.002 0.000 0.335 376 M C -1.086 175.404 176.300 0.316 0.000 1.079 376 M CA -0.727 54.626 55.300 0.088 0.000 0.982 376 M CB 1.055 33.669 32.600 0.024 0.000 1.651 376 M HN 0.606 nan 8.290 nan 0.000 0.437 377 L N 2.464 123.820 121.223 0.221 0.000 2.385 377 L HA 0.513 4.855 4.340 0.002 0.000 0.273 377 L C 0.059 176.788 176.870 -0.235 0.000 0.990 377 L CA -0.692 54.156 54.840 0.012 0.000 0.821 377 L CB 2.314 44.329 42.059 -0.073 0.000 1.279 377 L HN 0.614 nan 8.230 nan 0.000 0.412 378 K N 2.916 122.841 120.400 -0.792 0.000 2.316 378 K HA 0.447 4.768 4.320 0.002 0.000 0.289 378 K C -1.173 175.123 176.600 -0.508 0.000 1.070 378 K CA -0.318 55.260 56.287 -1.183 0.000 0.928 378 K CB 0.843 32.403 32.500 -1.566 0.000 1.039 378 K HN 0.393 nan 8.250 nan 0.000 0.480 379 V N 7.568 127.281 119.914 -0.334 0.000 2.320 379 V HA 0.223 4.344 4.120 0.002 0.000 0.268 379 V C -2.365 173.651 176.094 -0.130 0.000 1.021 379 V CA -2.056 60.133 62.300 -0.185 0.000 0.813 379 V CB 1.005 32.751 31.823 -0.128 0.000 1.054 379 V HN 0.796 nan 8.190 nan 0.000 0.444 380 P HA 0.109 nan 4.420 nan 0.000 0.261 380 P C 0.510 177.788 177.300 -0.036 0.000 1.183 380 P CA 0.604 63.663 63.100 -0.068 0.000 0.761 380 P CB 0.144 31.807 31.700 -0.061 0.000 0.785 381 N N 1.453 120.148 118.700 -0.008 0.000 2.741 381 N HA -0.253 4.489 4.740 0.002 0.000 0.250 381 N C 1.068 176.578 175.510 0.000 0.000 1.115 381 N CA 1.015 54.068 53.050 0.005 0.000 0.724 381 N CB -1.559 36.929 38.487 0.002 0.000 1.090 381 N HN 0.505 nan 8.380 nan 0.000 0.558 382 A N 0.599 123.415 122.820 -0.006 0.000 1.927 382 A HA -0.192 4.129 4.320 0.002 0.000 0.220 382 A C 2.300 179.887 177.584 0.006 0.000 1.185 382 A CA 1.903 53.932 52.037 -0.013 0.000 0.639 382 A CB -0.384 18.605 19.000 -0.019 0.000 0.820 382 A HN 0.335 nan 8.150 nan 0.000 0.451 383 L N 0.121 121.360 121.223 0.026 0.000 2.079 383 L HA -0.136 4.205 4.340 0.002 0.000 0.210 383 L C 2.399 179.289 176.870 0.032 0.000 1.081 383 L CA 2.971 57.833 54.840 0.036 0.000 0.752 383 L CB -0.510 41.578 42.059 0.048 0.000 0.896 383 L HN 0.588 nan 8.230 nan 0.000 0.433 384 T N -5.200 109.369 114.554 0.025 0.000 3.010 384 T HA 0.145 4.496 4.350 0.002 0.000 0.257 384 T C 0.418 175.125 174.700 0.012 0.000 1.020 384 T CA -0.084 62.029 62.100 0.022 0.000 0.938 384 T CB -0.176 68.704 68.868 0.021 0.000 1.049 384 T HN 0.228 nan 8.240 nan 0.000 0.522 385 D N 2.937 123.339 120.400 0.004 0.000 2.427 385 D HA 0.202 4.844 4.640 0.002 0.000 0.226 385 D C 0.262 176.553 176.300 -0.014 0.000 1.076 385 D CA -0.587 53.410 54.000 -0.006 0.000 0.849 385 D CB 1.223 42.015 40.800 -0.012 0.000 1.052 385 D HN 0.237 nan 8.370 nan 0.000 0.515 386 D N 2.627 123.020 120.400 -0.012 0.000 2.371 386 D HA -0.082 4.560 4.640 0.002 0.000 0.234 386 D C 0.465 176.745 176.300 -0.035 0.000 1.049 386 D CA 0.554 54.542 54.000 -0.020 0.000 0.907 386 D CB 0.126 40.921 40.800 -0.007 0.000 0.891 386 D HN 0.343 nan 8.370 nan 0.000 0.531 387 K N -0.238 120.142 120.400 -0.034 0.000 2.477 387 K HA 0.092 4.413 4.320 0.002 0.000 0.208 387 K C -0.023 176.548 176.600 -0.047 0.000 1.117 387 K CA -0.154 56.109 56.287 -0.041 0.000 1.039 387 K CB 0.992 33.474 32.500 -0.030 0.000 0.937 387 K HN 0.111 nan 8.250 nan 0.000 0.570 388 S N 1.775 117.446 115.700 -0.048 0.000 2.546 388 S HA 0.155 4.626 4.470 0.002 0.000 0.290 388 S C 0.031 174.590 174.600 -0.069 0.000 1.290 388 S CA -0.155 58.012 58.200 -0.054 0.000 1.069 388 S CB 0.853 64.023 63.200 -0.049 0.000 0.846 388 S HN -0.038 nan 8.310 nan 0.000 0.495 389 K N 1.988 122.345 120.400 -0.071 0.000 2.395 389 K HA 0.616 4.937 4.320 0.002 0.000 0.245 389 K C -3.045 173.499 176.600 -0.093 0.000 1.017 389 K CA -2.358 53.882 56.287 -0.079 0.000 0.852 389 K CB 1.099 33.559 32.500 -0.066 0.000 1.311 389 K HN 0.308 nan 8.250 nan 0.000 0.452 390 P HA 0.168 nan 4.420 nan 0.000 0.275 390 P C 0.308 177.538 177.300 -0.117 0.000 1.228 390 P CA -0.024 63.000 63.100 -0.127 0.000 0.786 390 P CB 0.599 32.233 31.700 -0.110 0.000 0.927 391 T N -2.072 112.388 114.554 -0.156 0.000 2.975 391 T HA 0.228 4.579 4.350 0.002 0.000 0.257 391 T C 0.338 174.978 174.700 -0.100 0.000 1.003 391 T CA 0.052 62.084 62.100 -0.115 0.000 0.932 391 T CB 0.260 69.062 68.868 -0.111 0.000 1.087 391 T HN 0.462 nan 8.240 nan 0.000 0.512 395 Q N -0.205 119.868 119.800 0.454 0.000 2.280 395 Q HA 0.541 4.883 4.340 0.002 0.000 0.259 395 Q C -1.051 175.130 176.000 0.302 0.000 0.964 395 Q CA -0.521 55.526 55.803 0.406 0.000 0.844 395 Q CB 1.914 30.970 28.738 0.530 0.000 1.334 395 Q HN 0.561 nan 8.270 nan 0.000 0.423 396 T N 4.937 119.646 114.554 0.258 0.000 2.869 396 T HA 0.256 4.607 4.350 0.002 0.000 0.295 396 T C 0.872 175.751 174.700 0.298 0.000 0.987 396 T CA -0.296 61.937 62.100 0.222 0.000 1.109 396 T CB 0.491 69.459 68.868 0.166 0.000 0.932 396 T HN 0.490 nan 8.240 nan 0.000 0.518 397 I N 2.355 123.123 120.570 0.329 0.000 3.300 397 I HA 0.209 4.380 4.170 0.002 0.000 0.279 397 I C 0.447 176.790 176.117 0.377 0.000 1.172 397 I CA 0.651 62.211 61.300 0.433 0.000 1.431 397 I CB -0.062 38.245 38.000 0.511 0.000 1.240 397 I HN 0.291 nan 8.210 nan 0.000 0.453 398 V N 2.906 123.001 119.914 0.302 0.000 2.686 398 V HA 0.379 4.501 4.120 0.002 0.000 0.306 398 V C -0.011 176.161 176.094 0.130 0.000 1.065 398 V CA -0.769 61.658 62.300 0.212 0.000 0.894 398 V CB 2.748 34.721 31.823 0.249 0.000 1.004 398 V HN 0.027 nan 8.190 nan 0.000 0.424 399 L N 2.857 124.113 121.223 0.054 0.000 2.461 399 L HA 0.218 4.560 4.340 0.002 0.000 0.272 399 L C 1.700 178.557 176.870 -0.022 0.000 1.197 399 L CA 0.243 55.089 54.840 0.010 0.000 0.836 399 L CB 0.150 42.193 42.059 -0.027 0.000 1.105 399 L HN 0.778 nan 8.230 nan 0.000 0.477 400 N N 0.194 118.873 118.700 -0.034 0.000 2.609 400 N HA -0.111 4.631 4.740 0.002 0.000 0.190 400 N C 0.809 176.223 175.510 -0.161 0.000 1.157 400 N CA 0.880 53.888 53.050 -0.069 0.000 0.918 400 N CB 0.273 38.731 38.487 -0.048 0.000 0.978 400 N HN 0.798 nan 8.380 nan 0.000 0.448 401 T N -3.226 111.228 114.554 -0.166 0.000 3.163 401 T HA 0.219 4.570 4.350 0.002 0.000 0.252 401 T C -0.229 174.267 174.700 -0.340 0.000 1.056 401 T CA -0.277 61.678 62.100 -0.240 0.000 0.947 401 T CB 0.379 69.154 68.868 -0.155 0.000 1.016 401 T HN -0.040 nan 8.240 nan 0.000 0.554 402 D N 0.207 120.417 120.400 -0.317 0.000 2.601 402 D HA 0.287 4.928 4.640 0.002 0.000 0.230 402 D C -0.957 175.181 176.300 -0.269 0.000 1.106 402 D CA -0.663 53.152 54.000 -0.309 0.000 0.873 402 D CB 1.602 42.347 40.800 -0.092 0.000 1.515 402 D HN 0.334 nan 8.370 nan 0.000 0.468 403 W N 1.382 122.717 121.300 0.058 0.000 2.238 403 W HA 0.222 4.884 4.660 0.002 0.000 0.321 403 W C 1.369 177.949 176.519 0.102 0.000 1.293 403 W CA -0.317 57.070 57.345 0.069 0.000 1.204 403 W CB 0.819 30.308 29.460 0.048 0.000 1.167 403 W HN 0.287 nan 8.180 nan 0.000 0.553 404 S N 1.902 117.857 115.700 0.424 0.000 3.831 404 S HA 0.981 5.452 4.470 0.002 0.000 0.222 404 S C 0.253 175.027 174.600 0.289 0.000 1.036 404 S CA -0.122 58.272 58.200 0.324 0.000 1.519 404 S CB 1.298 64.720 63.200 0.371 0.000 1.039 404 S HN 0.886 nan 8.310 nan 0.000 0.690 405 G N -0.751 108.225 108.800 0.294 0.000 2.513 405 G HA2 0.311 4.273 3.960 0.002 0.000 0.182 405 G HA3 0.311 4.273 3.960 0.002 0.000 0.182 405 G C -1.642 173.504 174.900 0.410 0.000 1.190 405 G CA -0.761 44.513 45.100 0.291 0.000 0.987 405 G HN 0.527 nan 8.290 nan 0.000 0.479 406 Y N 1.477 121.881 120.300 0.172 0.000 2.511 406 Y HA 0.508 5.059 4.550 0.002 0.000 0.347 406 Y C 1.269 177.238 175.900 0.115 0.000 1.257 406 Y CA -0.283 57.928 58.100 0.185 0.000 1.469 406 Y CB 0.894 39.498 38.460 0.240 0.000 1.353 406 Y HN 0.873 nan 8.280 nan 0.000 0.617 407 S N -0.465 115.304 115.700 0.115 0.000 2.537 407 S HA 0.899 5.370 4.470 0.002 0.000 0.270 407 S C -0.571 173.813 174.600 -0.361 0.000 1.142 407 S CA -0.392 57.646 58.200 -0.271 0.000 0.870 407 S CB 2.012 65.180 63.200 -0.053 0.000 1.112 407 S HN 1.046 nan 8.310 nan 0.000 0.466 408 G N 0.597 108.743 108.800 -1.090 0.000 2.649 408 G HA2 0.681 4.643 3.960 0.002 0.000 0.290 408 G HA3 0.681 4.643 3.960 0.002 0.000 0.290 408 G C -0.971 173.560 174.900 -0.616 0.000 1.426 408 G CA -0.380 44.413 45.100 -0.512 0.000 0.794 408 G HN 1.398 nan 8.290 nan 0.000 0.483 409 S N -0.969 114.599 115.700 -0.221 0.000 2.608 409 S HA 0.900 5.371 4.470 0.002 0.000 0.291 409 S C -0.647 174.105 174.600 0.254 0.000 1.146 409 S CA -0.598 57.533 58.200 -0.115 0.000 1.043 409 S CB 1.331 64.444 63.200 -0.145 0.000 1.037 409 S HN 1.809 nan 8.310 nan 0.000 0.520 410 F N -1.069 118.940 119.950 0.099 0.000 2.719 410 F HA 0.756 5.284 4.527 0.002 0.000 0.309 410 F C -1.031 174.821 175.800 0.087 0.000 1.138 410 F CA -1.163 56.902 58.000 0.109 0.000 0.943 410 F CB 0.785 39.857 39.000 0.119 0.000 1.304 410 F HN 0.633 nan 8.300 nan 0.000 0.445 411 M N -0.480 119.129 119.600 0.015 0.000 2.602 411 M HA 0.223 4.704 4.480 0.002 0.000 0.488 411 M C -0.692 175.639 176.300 0.052 0.000 2.062 411 M CA -0.354 54.861 55.300 -0.143 0.000 0.829 411 M CB 0.758 33.275 32.600 -0.138 0.000 3.607 411 M HN 0.800 nan 8.290 nan 0.000 0.640 412 W N 0.845 122.201 121.300 0.094 0.000 4.374 412 W HA -0.207 4.454 4.660 0.002 0.000 0.313 412 W C 0.194 176.768 176.519 0.091 0.000 1.129 412 W CA 0.662 58.062 57.345 0.092 0.000 0.761 412 W CB -2.245 27.240 29.460 0.041 0.000 2.171 412 W HN 0.665 nan 8.180 nan 0.000 1.566 413 A N 0.606 123.564 122.820 0.231 0.000 2.313 413 A HA 0.423 4.745 4.320 0.002 0.000 0.261 413 A C 0.857 178.518 177.584 0.129 0.000 1.090 413 A CA -0.063 52.077 52.037 0.172 0.000 0.807 413 A CB 0.560 19.647 19.000 0.145 0.000 1.055 413 A HN 0.058 nan 8.150 nan 0.000 0.492 414 E N -0.469 119.788 120.200 0.095 0.000 2.369 414 E HA 0.520 4.871 4.350 0.002 0.000 0.255 414 E C 0.615 177.237 176.600 0.038 0.000 1.172 414 E CA 0.947 57.385 56.400 0.063 0.000 0.932 414 E CB 0.652 30.381 29.700 0.049 0.000 1.040 414 E HN 1.546 nan 8.360 nan 0.000 0.454 415 G N 0.685 109.494 108.800 0.015 0.000 2.525 415 G HA2 -0.162 3.799 3.960 0.002 0.000 0.685 415 G HA3 -0.162 3.799 3.960 0.002 0.000 0.685 415 G C -0.172 174.704 174.900 -0.039 0.000 1.290 415 G CA -0.287 44.807 45.100 -0.010 0.000 0.915 415 G HN 0.404 nan 8.290 nan 0.000 0.548 416 E N -0.990 119.174 120.200 -0.061 0.000 2.481 416 E HA 0.363 4.715 4.350 0.002 0.000 0.198 416 E C 0.949 177.453 176.600 -0.159 0.000 1.027 416 E CA 0.811 57.154 56.400 -0.094 0.000 0.900 416 E CB 0.198 29.858 29.700 -0.068 0.000 0.993 416 E HN 1.036 nan 8.360 nan 0.000 0.482 417 c N -1.623 116.880 118.600 -0.162 0.000 3.171 417 c HA 0.599 5.170 4.570 0.002 0.000 0.308 417 c C -0.920 173.077 174.090 -0.154 0.000 1.334 417 c CA -1.489 54.712 56.329 -0.215 0.000 1.473 417 c CB 0.211 42.647 42.510 -0.124 0.000 1.866 417 c HN -0.010 nan 8.230 nan 0.000 0.465 418 Y N 0.808 121.076 120.300 -0.054 0.000 2.327 418 Y HA 0.548 5.099 4.550 0.002 0.000 0.336 418 Y C 0.954 176.775 175.900 -0.130 0.000 1.035 418 Y CA -0.326 57.731 58.100 -0.072 0.000 1.165 418 Y CB 0.549 38.989 38.460 -0.034 0.000 1.181 418 Y HN 0.729 nan 8.280 nan 0.000 0.494 419 R N 2.787 123.294 120.500 0.012 0.000 2.210 419 R HA 0.601 4.942 4.340 0.002 0.000 0.338 419 R C -0.344 175.790 176.300 -0.277 0.000 1.062 419 R CA -0.519 55.490 56.100 -0.153 0.000 0.902 419 R CB 0.240 30.467 30.300 -0.121 0.000 1.050 419 R HN 0.846 nan 8.270 nan 0.000 0.461 420 A N 4.170 126.722 122.820 -0.446 0.000 2.511 420 A HA 0.254 4.576 4.320 0.002 0.000 0.242 420 A C -0.361 176.950 177.584 -0.454 0.000 1.069 420 A CA -0.213 51.393 52.037 -0.720 0.000 0.763 420 A CB 0.104 18.271 19.000 -1.389 0.000 1.001 420 A HN 0.881 nan 8.150 nan 0.000 0.498 421 c N 0.701 119.022 118.600 -0.464 0.000 3.154 421 c HA 0.946 5.517 4.570 0.002 0.000 0.312 421 c C -0.660 173.146 174.090 -0.474 0.000 1.349 421 c CA -0.482 55.457 56.329 -0.650 0.000 1.518 421 c CB 1.205 42.749 42.510 -1.609 0.000 1.934 421 c HN 1.061 nan 8.230 nan 0.000 0.462 422 F N -0.305 119.324 119.950 -0.535 0.000 2.741 422 F HA 0.754 5.282 4.527 0.002 0.000 0.311 422 F C -1.399 174.328 175.800 -0.122 0.000 1.149 422 F CA -1.207 56.476 58.000 -0.528 0.000 0.930 422 F CB 0.757 39.036 39.000 -1.201 0.000 1.312 422 F HN 0.722 nan 8.300 nan 0.000 0.450 423 Y N -0.067 120.236 120.300 0.005 0.000 2.570 423 Y HA 0.904 5.455 4.550 0.002 0.000 0.345 423 Y C -1.936 173.962 175.900 -0.003 0.000 1.014 423 Y CA -2.012 56.038 58.100 -0.083 0.000 1.063 423 Y CB 1.640 40.035 38.460 -0.109 0.000 1.272 423 Y HN 0.600 nan 8.280 nan 0.000 0.477 424 V N 1.910 121.827 119.914 0.004 0.000 2.588 424 V HA 0.307 4.428 4.120 0.002 0.000 0.304 424 V C -0.635 175.548 176.094 0.148 0.000 1.042 424 V CA -1.011 61.252 62.300 -0.062 0.000 0.877 424 V CB 1.566 33.244 31.823 -0.242 0.000 0.996 424 V HN 0.890 nan 8.190 nan 0.000 0.425 425 E N 4.617 124.952 120.200 0.225 0.000 2.229 425 E HA 0.420 4.771 4.350 0.002 0.000 0.283 425 E C -1.195 175.504 176.600 0.165 0.000 1.030 425 E CA -0.532 55.993 56.400 0.210 0.000 0.836 425 E CB 0.938 30.790 29.700 0.254 0.000 1.068 425 E HN 0.644 nan 8.360 nan 0.000 0.401 426 L N 7.037 128.346 121.223 0.143 0.000 2.321 426 L HA 0.383 4.725 4.340 0.002 0.000 0.272 426 L C -0.038 176.924 176.870 0.154 0.000 1.050 426 L CA -0.558 54.385 54.840 0.171 0.000 0.893 426 L CB 0.276 42.434 42.059 0.166 0.000 1.272 426 L HN 0.515 nan 8.230 nan 0.000 0.435 427 I N 3.637 124.291 120.570 0.140 0.000 2.588 427 I HA 0.206 4.377 4.170 0.002 0.000 0.283 427 I C 0.314 176.465 176.117 0.057 0.000 1.119 427 I CA -0.017 61.322 61.300 0.065 0.000 1.419 427 I CB 0.330 38.321 38.000 -0.014 0.000 1.394 427 I HN 0.504 nan 8.210 nan 0.000 0.562 428 R N 4.043 124.584 120.500 0.069 0.000 2.807 428 R HA 0.761 5.102 4.340 0.002 0.000 0.276 428 R C 0.157 176.448 176.300 -0.015 0.000 0.979 428 R CA -0.407 55.736 56.100 0.071 0.000 0.928 428 R CB 1.476 31.917 30.300 0.235 0.000 1.191 428 R HN 0.901 nan 8.270 nan 0.000 0.471 429 G N 1.657 110.260 108.800 -0.329 0.000 2.484 429 G HA2 -0.256 3.705 3.960 0.002 0.000 0.225 429 G HA3 -0.256 3.705 3.960 0.002 0.000 0.225 429 G C -0.807 173.813 174.900 -0.467 0.000 1.250 429 G CA -0.635 44.080 45.100 -0.642 0.000 0.926 429 G HN 0.513 nan 8.290 nan 0.000 0.581 430 R N 1.688 121.942 120.500 -0.409 0.000 2.643 430 R HA 0.313 4.655 4.340 0.002 0.000 0.270 430 R C -1.069 175.064 176.300 -0.279 0.000 1.061 430 R CA -0.546 55.356 56.100 -0.331 0.000 1.107 430 R CB 0.885 31.020 30.300 -0.276 0.000 0.999 430 R HN 0.444 nan 8.270 nan 0.000 0.460 431 P HA -0.015 nan 4.420 nan 0.000 0.239 431 P C 0.120 177.222 177.300 -0.330 0.000 1.188 431 P CA 0.669 63.605 63.100 -0.273 0.000 0.794 431 P CB 0.463 32.041 31.700 -0.203 0.000 0.937 432 K N 0.769 120.887 120.400 -0.470 0.000 2.148 432 K HA -0.024 4.298 4.320 0.002 0.000 0.204 432 K C 0.701 177.062 176.600 -0.399 0.000 1.050 432 K CA 0.931 56.876 56.287 -0.571 0.000 0.942 432 K CB -0.106 31.602 32.500 -1.320 0.000 0.724 432 K HN 0.419 nan 8.250 nan 0.000 0.446 433 E N 1.697 121.647 120.200 -0.417 0.000 2.683 433 E HA 0.020 4.372 4.350 0.002 0.000 0.224 433 E C -0.560 175.803 176.600 -0.394 0.000 1.046 433 E CA -0.215 55.997 56.400 -0.314 0.000 0.811 433 E CB 0.726 30.251 29.700 -0.293 0.000 1.296 433 E HN 0.147 nan 8.360 nan 0.000 0.421 434 D N 1.340 121.533 120.400 -0.345 0.000 2.349 434 D HA -0.091 4.551 4.640 0.002 0.000 0.224 434 D C 0.995 177.001 176.300 -0.490 0.000 1.029 434 D CA 0.225 53.971 54.000 -0.424 0.000 0.879 434 D CB 0.201 40.785 40.800 -0.360 0.000 0.906 434 D HN 0.120 nan 8.370 nan 0.000 0.528 435 K N 0.040 120.206 120.400 -0.390 0.000 2.283 435 K HA 0.013 4.335 4.320 0.002 0.000 0.202 435 K C 0.768 177.111 176.600 -0.429 0.000 1.048 435 K CA 0.676 56.757 56.287 -0.343 0.000 0.948 435 K CB 0.230 32.611 32.500 -0.198 0.000 0.742 435 K HN 0.272 nan 8.250 nan 0.000 0.458 436 V N -3.423 116.145 119.914 -0.577 0.000 2.732 436 V HA 0.256 4.377 4.120 0.002 0.000 0.310 436 V C 0.037 175.693 176.094 -0.729 0.000 1.053 436 V CA -1.023 60.873 62.300 -0.673 0.000 0.957 436 V CB 1.175 32.252 31.823 -1.243 0.000 1.018 436 V HN 0.191 nan 8.190 nan 0.000 0.452 437 W N 1.295 122.379 121.300 -0.361 0.000 3.256 437 W HA 0.312 4.973 4.660 0.002 0.000 0.269 437 W C 0.810 177.263 176.519 -0.110 0.000 1.310 437 W CA -0.473 56.763 57.345 -0.181 0.000 1.673 437 W CB 0.279 29.715 29.460 -0.040 0.000 1.115 437 W HN 0.794 nan 8.180 nan 0.000 0.686 438 W N -0.388 120.957 121.300 0.074 0.000 2.594 438 W HA 0.762 5.423 4.660 0.003 0.000 0.365 438 W C -0.792 175.671 176.519 -0.093 0.000 1.196 438 W CA -0.972 56.370 57.345 -0.004 0.000 1.258 438 W CB 0.283 29.731 29.460 -0.021 0.000 1.405 438 W HN -0.535 nan 8.180 nan 0.000 0.640 439 T N 1.467 116.256 114.554 0.392 0.000 2.928 439 T HA 0.401 4.752 4.350 0.002 0.000 0.296 439 T C -0.870 173.993 174.700 0.273 0.000 1.000 439 T CA -0.193 62.050 62.100 0.239 0.000 0.989 439 T CB 2.073 70.955 68.868 0.024 0.000 1.005 439 T HN 0.514 nan 8.240 nan 0.000 0.442 440 S N 2.119 117.983 115.700 0.272 0.000 2.973 440 S HA 0.813 5.284 4.470 0.002 0.000 0.317 440 S C -1.696 172.939 174.600 0.058 0.000 1.196 440 S CA -0.703 57.533 58.200 0.061 0.000 0.894 440 S CB 1.237 64.349 63.200 -0.148 0.000 1.292 440 S HN 0.945 nan 8.310 nan 0.000 0.614 441 N N -0.421 118.288 118.700 0.014 0.000 3.227 441 N HA 0.382 5.123 4.740 0.002 0.000 0.241 441 N C -1.513 174.021 175.510 0.041 0.000 1.480 441 N CA -0.337 52.741 53.050 0.047 0.000 0.886 441 N CB 1.076 39.589 38.487 0.044 0.000 1.406 441 N HN 0.706 nan 8.380 nan 0.000 0.514 442 S N -0.556 115.190 115.700 0.075 0.000 2.745 442 S HA 0.812 5.284 4.470 0.002 0.000 0.306 442 S C -0.673 173.969 174.600 0.071 0.000 1.137 442 S CA -0.775 57.477 58.200 0.086 0.000 0.900 442 S CB 1.345 64.610 63.200 0.109 0.000 1.176 442 S HN 0.547 nan 8.310 nan 0.000 0.520 443 I N 0.746 121.345 120.570 0.049 0.000 2.608 443 I HA 0.691 4.862 4.170 0.002 0.000 0.295 443 I C -1.114 174.987 176.117 -0.026 0.000 1.049 443 I CA -1.121 60.135 61.300 -0.074 0.000 1.063 443 I CB 2.088 39.797 38.000 -0.485 0.000 1.248 443 I HN 0.537 nan 8.210 nan 0.000 0.424 444 V N 4.894 124.788 119.914 -0.032 0.000 2.789 444 V HA 0.821 4.943 4.120 0.002 0.000 0.311 444 V C -0.736 175.288 176.094 -0.116 0.000 1.073 444 V CA -0.031 62.238 62.300 -0.053 0.000 0.921 444 V CB 2.259 34.073 31.823 -0.016 0.000 1.009 444 V HN 0.904 nan 8.190 nan 0.000 0.426 445 S N 7.419 123.031 115.700 -0.146 0.000 2.556 445 S HA 0.850 5.322 4.470 0.002 0.000 0.271 445 S C -1.101 173.320 174.600 -0.297 0.000 1.135 445 S CA -0.946 57.142 58.200 -0.187 0.000 0.858 445 S CB 2.094 65.409 63.200 0.191 0.000 1.114 445 S HN 0.766 nan 8.310 nan 0.000 0.468 446 M N 1.012 120.206 119.600 -0.676 0.000 2.658 446 M HA 0.649 5.130 4.480 0.002 0.000 0.295 446 M C -1.129 174.851 176.300 -0.533 0.000 1.248 446 M CA -0.458 54.502 55.300 -0.568 0.000 0.843 446 M CB 1.483 33.730 32.600 -0.588 0.000 1.749 446 M HN 0.817 nan 8.290 nan 0.000 0.464 447 c N 0.332 118.645 118.600 -0.477 0.000 2.994 447 c HA 0.700 5.272 4.570 0.002 0.000 0.304 447 c C 0.499 174.343 174.090 -0.409 0.000 1.273 447 c CA -0.736 55.334 56.329 -0.431 0.000 1.537 447 c CB 2.185 44.382 42.510 -0.522 0.000 2.001 447 c HN 1.009 nan 8.230 nan 0.000 0.471 448 S N 1.072 116.475 115.700 -0.496 0.000 2.603 448 S HA 0.583 5.055 4.470 0.002 0.000 0.268 448 S C -0.317 174.043 174.600 -0.401 0.000 1.317 448 S CA -0.232 57.456 58.200 -0.854 0.000 1.012 448 S CB 1.171 63.678 63.200 -1.155 0.000 0.926 448 S HN 0.950 nan 8.310 nan 0.000 0.539 449 S N 0.012 115.455 115.700 -0.428 0.000 2.542 449 S HA 0.521 4.992 4.470 0.002 0.000 0.293 449 S C 0.888 175.286 174.600 -0.336 0.000 1.089 449 S CA -0.167 57.908 58.200 -0.208 0.000 0.961 449 S CB 1.351 64.513 63.200 -0.065 0.000 1.062 449 S HN 0.988 nan 8.310 nan 0.000 0.483 450 T N 0.317 114.725 114.554 -0.243 0.000 3.088 450 T HA 0.205 4.556 4.350 0.002 0.000 0.259 450 T C 0.437 174.968 174.700 -0.282 0.000 1.122 450 T CA 0.206 62.150 62.100 -0.260 0.000 1.095 450 T CB -0.156 68.619 68.868 -0.155 0.000 0.930 450 T HN 0.504 nan 8.240 nan 0.000 0.508 451 E N 0.973 121.052 120.200 -0.203 0.000 2.342 451 E HA 0.350 4.702 4.350 0.002 0.000 0.257 451 E C -0.983 175.477 176.600 -0.233 0.000 1.150 451 E CA -0.791 55.547 56.400 -0.102 0.000 0.926 451 E CB 0.435 30.133 29.700 -0.004 0.000 1.074 451 E HN 0.379 nan 8.360 nan 0.000 0.449 452 F N 1.217 121.186 119.950 0.032 0.000 2.318 452 F HA 0.247 4.776 4.527 0.002 0.000 0.356 452 F C 0.279 176.124 175.800 0.073 0.000 1.109 452 F CA -0.348 57.688 58.000 0.060 0.000 1.234 452 F CB 0.077 39.118 39.000 0.067 0.000 1.545 452 F HN -0.009 nan 8.300 nan 0.000 0.534 453 L N 1.707 123.030 121.223 0.167 0.000 2.439 453 L HA 0.335 4.677 4.340 0.002 0.000 0.269 453 L C 1.244 178.232 176.870 0.196 0.000 1.179 453 L CA -0.481 54.459 54.840 0.166 0.000 0.828 453 L CB 0.332 42.484 42.059 0.155 0.000 1.106 453 L HN 0.547 nan 8.230 nan 0.000 0.467 454 G N 1.789 110.685 108.800 0.161 0.000 2.554 454 G HA2 0.254 4.215 3.960 0.002 0.000 0.238 454 G HA3 0.254 4.215 3.960 0.002 0.000 0.238 454 G C -0.413 174.606 174.900 0.199 0.000 1.259 454 G CA -0.433 44.755 45.100 0.148 0.000 0.843 454 G HN 0.738 nan 8.290 nan 0.000 0.582 455 Q N -0.349 119.578 119.800 0.212 0.000 2.257 455 Q HA 0.617 4.959 4.340 0.002 0.000 0.262 455 Q C -1.410 174.774 176.000 0.305 0.000 0.997 455 Q CA -1.064 54.916 55.803 0.294 0.000 0.873 455 Q CB 2.296 31.215 28.738 0.302 0.000 1.312 455 Q HN 0.506 nan 8.270 nan 0.000 0.450 456 W N 2.069 123.442 121.300 0.122 0.000 3.029 456 W HA 0.336 4.997 4.660 0.002 0.000 0.339 456 W C -1.565 174.843 176.519 -0.184 0.000 1.198 456 W CA -1.064 56.208 57.345 -0.122 0.000 1.148 456 W CB 1.823 31.062 29.460 -0.368 0.000 1.451 456 W HN 0.879 nan 8.180 nan 0.000 0.564 457 D N 0.564 120.797 120.400 -0.279 0.000 2.181 457 D HA 0.294 4.935 4.640 0.002 0.000 0.248 457 D C -1.196 174.656 176.300 -0.748 0.000 1.020 457 D CA -0.367 53.473 54.000 -0.268 0.000 0.891 457 D CB 1.479 42.201 40.800 -0.130 0.000 1.187 457 D HN 0.367 nan 8.370 nan 0.000 0.443 458 W N 1.830 123.071 121.300 -0.099 0.000 2.433 458 W HA 0.288 4.949 4.660 0.003 0.000 0.288 458 W C -2.234 174.250 176.519 -0.059 0.000 0.986 458 W CA -1.587 55.685 57.345 -0.121 0.000 1.680 458 W CB 1.202 30.652 29.460 -0.018 0.000 1.615 458 W HN 0.184 nan 8.180 nan 0.000 0.416 459 P HA 0.052 nan 4.420 nan 0.000 0.276 459 P C 0.632 177.995 177.300 0.106 0.000 1.261 459 P CA 0.023 63.160 63.100 0.062 0.000 0.800 459 P CB 1.674 33.364 31.700 -0.018 0.000 1.066 460 D N 0.602 121.077 120.400 0.126 0.000 2.104 460 D HA -0.132 4.509 4.640 0.002 0.000 0.194 460 D C 1.444 177.819 176.300 0.126 0.000 0.994 460 D CA 2.754 56.839 54.000 0.142 0.000 0.830 460 D CB -0.658 40.242 40.800 0.166 0.000 0.959 460 D HN 0.678 nan 8.370 nan 0.000 0.452 461 G N -0.965 107.896 108.800 0.102 0.000 2.195 461 G HA2 -0.159 3.802 3.960 0.002 0.000 0.246 461 G HA3 -0.159 3.802 3.960 0.002 0.000 0.246 461 G C 0.387 175.362 174.900 0.124 0.000 0.984 461 G CA 0.482 45.635 45.100 0.087 0.000 0.633 461 G HN 0.786 nan 8.290 nan 0.000 0.525 462 A N 0.134 123.057 122.820 0.172 0.000 2.302 462 A HA 0.702 5.023 4.320 0.002 0.000 0.285 462 A C 0.366 178.063 177.584 0.187 0.000 1.105 462 A CA -0.119 52.065 52.037 0.245 0.000 0.816 462 A CB 0.564 19.785 19.000 0.369 0.000 1.067 462 A HN 0.276 nan 8.150 nan 0.000 0.489 463 K N 2.556 123.045 120.400 0.148 0.000 2.281 463 K HA 0.259 4.580 4.320 0.002 0.000 0.272 463 K C 0.445 177.123 176.600 0.131 0.000 1.048 463 K CA -0.676 55.569 56.287 -0.070 0.000 0.898 463 K CB 1.061 33.167 32.500 -0.657 0.000 1.128 463 K HN 0.597 nan 8.250 nan 0.000 0.460 464 I N 3.030 123.697 120.570 0.162 0.000 2.194 464 I HA -0.322 3.849 4.170 0.002 0.000 0.246 464 I C 2.217 178.485 176.117 0.250 0.000 1.093 464 I CA 1.660 63.098 61.300 0.231 0.000 1.355 464 I CB -0.580 37.445 38.000 0.040 0.000 1.046 464 I HN 0.686 nan 8.210 nan 0.000 0.413 465 E N 0.622 120.870 120.200 0.081 0.000 2.187 465 E HA -0.282 4.070 4.350 0.002 0.000 0.199 465 E C 2.096 178.823 176.600 0.211 0.000 1.004 465 E CA 1.622 58.067 56.400 0.075 0.000 0.813 465 E CB -1.171 28.512 29.700 -0.029 0.000 0.736 465 E HN 0.453 nan 8.360 nan 0.000 0.468 466 Y N -0.146 120.241 120.300 0.145 0.000 2.333 466 Y HA -0.042 4.510 4.550 0.002 0.000 0.290 466 Y C 2.029 177.917 175.900 -0.019 0.000 1.144 466 Y CA 0.229 58.343 58.100 0.023 0.000 1.228 466 Y CB -0.763 37.654 38.460 -0.073 0.000 0.985 466 Y HN -0.000 nan 8.280 nan 0.000 0.542 467 F N -0.791 119.332 119.950 0.289 0.000 2.797 467 F HA 0.086 4.614 4.527 0.002 0.000 0.302 467 F C 1.010 176.930 175.800 0.201 0.000 1.130 467 F CA -0.019 58.145 58.000 0.273 0.000 1.387 467 F CB -0.209 39.042 39.000 0.417 0.000 1.107 467 F HN -0.184 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.400 121.223 0.296 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.953 54.840 0.188 0.000 0.813 468 L CB 0.000 42.132 42.059 0.122 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502