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 3hi1_1_J DATA FIRST_RESID 90 DATA SEQUENCE TENFNMWKNN MVEQMHEDII SLWDQSLKPc VKLTGXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXGS VITQAcPKVS FEPIPIHYcA PAGFAILKcN DKKFNGTGPc DATA SEQUENCE TNVSTVQcTH GIRPVVSTQL LLNGSLAEEE IVIRSENFTN NAKTIIVQLN DATA SEQUENCE ESVVINcTRP NNXXXXXXXX XXXXXXXXXX XXXXXXXRQA HcNLSKTQWE DATA SEQUENCE NTLEQIAIKL KEQFGNNKTI IFNPSSGGDP EIVTHSFNcG GEFFYcNSTQ DATA SEQUENCE LFTWNDXXXX XXXXXXXXXX XXRNITLPcR IKQIINMWQE VGKAMYAPPI DATA SEQUENCE RGQIRcSSNI TGLLLTRDGG KDTNGTEIFR PGGGDMRDNW RSELYKYKVV DATA SEQUENCE KIE 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 90 T HA 0.000 nan 4.350 nan 0.000 0.228 90 T C 0.000 174.727 174.700 0.046 0.000 1.109 90 T CA 0.000 62.125 62.100 0.042 0.000 1.349 90 T CB 0.000 68.884 68.868 0.027 0.000 0.612 91 E N 2.128 122.366 120.200 0.063 0.000 2.197 91 E HA 0.496 4.846 4.350 -0.000 0.000 0.281 91 E C -0.692 175.972 176.600 0.107 0.000 0.995 91 E CA -0.487 55.946 56.400 0.055 0.000 0.808 91 E CB 1.173 30.914 29.700 0.068 0.000 1.093 91 E HN 0.251 nan 8.360 nan 0.000 0.394 92 N N 2.135 120.840 118.700 0.009 0.000 2.456 92 N HA 0.370 5.110 4.740 -0.000 0.000 0.288 92 N C -1.163 174.304 175.510 -0.073 0.000 1.059 92 N CA -0.150 52.938 53.050 0.064 0.000 0.946 92 N CB 0.505 39.018 38.487 0.043 0.000 1.150 92 N HN 0.233 nan 8.380 nan 0.000 0.479 93 F N 0.601 120.657 119.950 0.178 0.000 2.556 93 F HA 0.370 4.897 4.527 -0.000 0.000 0.314 93 F C 0.408 176.335 175.800 0.213 0.000 1.106 93 F CA -0.793 57.334 58.000 0.212 0.000 0.911 93 F CB 1.675 40.890 39.000 0.358 0.000 1.190 93 F HN 0.350 nan 8.300 nan 0.000 0.448 94 N N 4.964 123.851 118.700 0.311 0.000 2.648 94 N HA 0.182 4.922 4.740 -0.000 0.000 0.261 94 N C 0.845 176.466 175.510 0.185 0.000 1.138 94 N CA -0.256 52.953 53.050 0.265 0.000 0.804 94 N CB 0.834 39.454 38.487 0.222 0.000 1.237 94 N HN 0.872 nan 8.380 nan 0.000 0.532 95 M N 0.726 120.354 119.600 0.046 0.000 2.435 95 M HA -0.007 4.473 4.480 -0.000 0.000 0.262 95 M C 0.222 176.362 176.300 -0.267 0.000 1.065 95 M CA 0.981 56.173 55.300 -0.181 0.000 1.076 95 M CB -0.098 32.212 32.600 -0.483 0.000 1.403 95 M HN 0.462 nan 8.290 nan 0.000 0.454 96 W N 2.097 123.442 121.300 0.074 0.000 3.077 96 W HA 0.228 4.888 4.660 -0.000 0.000 0.266 96 W C 0.098 176.639 176.519 0.037 0.000 1.300 96 W CA 0.096 57.462 57.345 0.036 0.000 1.586 96 W CB 0.159 29.621 29.460 0.002 0.000 1.103 96 W HN 0.243 nan 8.180 nan 0.000 0.652 97 K N 1.627 122.155 120.400 0.213 0.000 2.624 97 K HA 0.126 4.446 4.320 -0.000 0.000 0.200 97 K C -0.593 176.068 176.600 0.101 0.000 1.036 97 K CA -0.182 56.189 56.287 0.139 0.000 1.029 97 K CB 0.602 33.178 32.500 0.127 0.000 1.317 97 K HN -0.327 nan 8.250 nan 0.000 0.555 98 N N 2.042 120.790 118.700 0.081 0.000 2.648 98 N HA 0.130 4.870 4.740 -0.000 0.000 0.261 98 N C 0.086 175.625 175.510 0.048 0.000 1.138 98 N CA -0.347 52.742 53.050 0.065 0.000 0.804 98 N CB 0.551 39.079 38.487 0.068 0.000 1.237 98 N HN 0.265 nan 8.380 nan 0.000 0.532 99 N N 2.529 121.255 118.700 0.043 0.000 2.405 99 N HA -0.170 4.570 4.740 -0.000 0.000 0.189 99 N C 1.319 176.838 175.510 0.015 0.000 1.021 99 N CA 1.070 54.142 53.050 0.036 0.000 0.891 99 N CB 0.100 38.605 38.487 0.031 0.000 0.955 99 N HN 0.655 nan 8.380 nan 0.000 0.443 100 M N 0.008 119.601 119.600 -0.011 0.000 2.159 100 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 100 M C 2.094 178.321 176.300 -0.121 0.000 1.063 100 M CA 1.115 56.355 55.300 -0.099 0.000 1.110 100 M CB -0.255 32.275 32.600 -0.118 0.000 1.374 100 M HN -0.080 nan 8.290 nan 0.000 0.411 101 V N 0.341 120.250 119.914 -0.009 0.000 2.237 101 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 101 V C 2.094 178.280 176.094 0.155 0.000 1.046 101 V CA 2.095 64.451 62.300 0.094 0.000 1.007 101 V CB -0.762 31.129 31.823 0.113 0.000 0.638 101 V HN 0.377 nan 8.190 nan 0.000 0.445 102 E N -0.085 120.185 120.200 0.118 0.000 2.086 102 E HA -0.301 4.049 4.350 -0.000 0.000 0.200 102 E C 2.180 178.870 176.600 0.151 0.000 1.012 102 E CA 1.846 58.332 56.400 0.143 0.000 0.812 102 E CB -0.424 29.334 29.700 0.096 0.000 0.743 102 E HN 0.575 nan 8.360 nan 0.000 0.453 103 Q N 0.241 120.088 119.800 0.079 0.000 2.061 103 Q HA -0.167 4.172 4.340 -0.000 0.000 0.204 103 Q C 2.132 178.176 176.000 0.074 0.000 0.984 103 Q CA 2.090 57.939 55.803 0.076 0.000 0.846 103 Q CB -0.385 28.392 28.738 0.064 0.000 0.902 103 Q HN 0.457 nan 8.270 nan 0.000 0.421 104 M N -1.107 118.459 119.600 -0.056 0.000 2.086 104 M HA -0.244 4.235 4.480 -0.000 0.000 0.261 104 M C 1.980 178.183 176.300 -0.161 0.000 1.067 104 M CA 2.293 57.501 55.300 -0.154 0.000 1.116 104 M CB -0.382 31.943 32.600 -0.457 0.000 1.348 104 M HN 0.469 nan 8.290 nan 0.000 0.407 105 H N 0.733 119.742 119.070 -0.101 0.000 2.319 105 H HA -0.189 4.366 4.556 -0.000 0.000 0.297 105 H C 1.860 177.248 175.328 0.101 0.000 1.097 105 H CA 2.560 58.679 56.048 0.118 0.000 1.285 105 H CB -0.121 29.876 29.762 0.392 0.000 1.368 105 H HN 0.429 nan 8.280 nan 0.000 0.495 106 E N 0.525 120.803 120.200 0.131 0.000 2.065 106 E HA -0.201 4.149 4.350 -0.000 0.000 0.201 106 E C 1.993 178.607 176.600 0.023 0.000 1.016 106 E CA 1.563 58.007 56.400 0.073 0.000 0.818 106 E CB -0.447 29.312 29.700 0.099 0.000 0.749 106 E HN 0.673 nan 8.360 nan 0.000 0.453 107 D N 0.369 120.781 120.400 0.020 0.000 2.104 107 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 107 D C 2.283 178.584 176.300 0.002 0.000 0.994 107 D CA 0.709 54.717 54.000 0.012 0.000 0.830 107 D CB -0.471 40.345 40.800 0.026 0.000 0.959 107 D HN 0.199 nan 8.370 nan 0.000 0.452 108 I N 1.001 121.528 120.570 -0.071 0.000 2.163 108 I HA -0.256 3.913 4.170 -0.000 0.000 0.243 108 I C 2.320 178.531 176.117 0.156 0.000 1.085 108 I CA 0.602 61.891 61.300 -0.018 0.000 1.347 108 I CB -0.080 37.806 38.000 -0.190 0.000 1.044 108 I HN -0.021 nan 8.210 nan 0.000 0.408 109 I N 0.268 120.858 120.570 0.032 0.000 2.127 109 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 109 I C 2.697 178.943 176.117 0.214 0.000 1.075 109 I CA 1.595 62.970 61.300 0.124 0.000 1.334 109 I CB -1.354 36.664 38.000 0.031 0.000 1.040 109 I HN 0.191 nan 8.210 nan 0.000 0.405 110 S N 0.996 116.773 115.700 0.129 0.000 2.359 110 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 110 S C 2.014 176.690 174.600 0.127 0.000 1.039 110 S CA 1.450 59.711 58.200 0.101 0.000 1.042 110 S CB -0.694 62.539 63.200 0.056 0.000 0.915 110 S HN 0.400 nan 8.310 nan 0.000 0.439 111 L N 0.273 121.605 121.223 0.181 0.000 2.189 111 L HA -0.120 4.220 4.340 -0.000 0.000 0.214 111 L C 1.801 178.897 176.870 0.377 0.000 1.097 111 L CA 1.662 56.652 54.840 0.251 0.000 0.764 111 L CB -0.521 41.700 42.059 0.270 0.000 0.900 111 L HN 0.520 nan 8.230 nan 0.000 0.436 112 W N 0.448 121.817 121.300 0.115 0.000 2.480 112 W HA -0.062 4.598 4.660 -0.000 0.000 0.299 112 W C 2.260 178.683 176.519 -0.161 0.000 1.187 112 W CA 1.384 58.574 57.345 -0.258 0.000 1.347 112 W CB -0.241 28.944 29.460 -0.459 0.000 1.121 112 W HN 0.196 nan 8.180 nan 0.000 0.533 113 D N -0.107 120.210 120.400 -0.138 0.000 2.092 113 D HA -0.289 4.351 4.640 -0.000 0.000 0.193 113 D C 2.005 178.127 176.300 -0.297 0.000 0.994 113 D CA 1.729 55.560 54.000 -0.281 0.000 0.828 113 D CB -0.972 39.784 40.800 -0.074 0.000 0.963 113 D HN 0.252 nan 8.370 nan 0.000 0.450 114 Q N 1.294 120.998 119.800 -0.160 0.000 2.156 114 Q HA -0.214 4.125 4.340 -0.000 0.000 0.211 114 Q C 1.940 177.827 176.000 -0.187 0.000 0.995 114 Q CA 2.355 58.065 55.803 -0.155 0.000 0.877 114 Q CB -0.304 28.402 28.738 -0.053 0.000 0.920 114 Q HN 0.312 nan 8.270 nan 0.000 0.416 115 S N -1.184 114.423 115.700 -0.155 0.000 2.607 115 S HA 0.038 4.508 4.470 -0.000 0.000 0.224 115 S C 1.829 176.292 174.600 -0.229 0.000 0.969 115 S CA 0.323 58.449 58.200 -0.125 0.000 0.927 115 S CB -0.006 63.200 63.200 0.010 0.000 0.772 115 S HN 0.428 nan 8.310 nan 0.000 0.533 116 L N -0.188 120.814 121.223 -0.368 0.000 2.467 116 L HA 0.291 4.631 4.340 -0.000 0.000 0.213 116 L C 0.691 177.300 176.870 -0.435 0.000 1.053 116 L CA -0.039 54.582 54.840 -0.365 0.000 0.847 116 L CB -0.189 41.616 42.059 -0.423 0.000 1.075 116 L HN 0.125 nan 8.230 nan 0.000 0.479 117 K N 1.988 121.953 120.400 -0.725 0.000 2.469 117 K HA 0.115 4.435 4.320 -0.000 0.000 0.274 117 K C -2.264 174.066 176.600 -0.449 0.000 0.983 117 K CA -1.213 54.505 56.287 -0.947 0.000 0.974 117 K CB -0.081 31.795 32.500 -1.041 0.000 0.913 117 K HN -0.056 nan 8.250 nan 0.000 0.493 118 P HA 0.201 nan 4.420 nan 0.000 0.281 118 P C -0.560 176.650 177.300 -0.149 0.000 1.281 118 P CA -0.872 62.135 63.100 -0.155 0.000 0.811 118 P CB 0.566 32.232 31.700 -0.056 0.000 1.154 119 c N 0.481 119.026 118.600 -0.091 0.000 2.632 119 c HA 0.278 4.847 4.570 -0.000 0.000 0.415 119 c C 0.851 174.908 174.090 -0.055 0.000 1.332 119 c CA -0.511 55.774 56.329 -0.074 0.000 1.874 119 c CB -0.942 41.538 42.510 -0.049 0.000 2.596 119 c HN 0.341 nan 8.230 nan 0.000 0.590 120 V N 2.631 122.512 119.914 -0.056 0.000 2.488 120 V HA 0.322 4.442 4.120 -0.000 0.000 0.277 120 V C 0.281 176.362 176.094 -0.021 0.000 1.046 120 V CA -0.769 61.512 62.300 -0.031 0.000 0.986 120 V CB 0.219 32.023 31.823 -0.031 0.000 0.989 120 V HN 0.964 nan 8.190 nan 0.000 0.475 121 K N 5.534 125.928 120.400 -0.010 0.000 2.436 121 K HA 0.396 4.716 4.320 -0.000 0.000 0.275 121 K C -0.582 176.013 176.600 -0.008 0.000 0.999 121 K CA -0.335 55.948 56.287 -0.008 0.000 0.980 121 K CB 0.545 33.044 32.500 -0.002 0.000 0.919 121 K HN 0.745 nan 8.250 nan 0.000 0.484 122 L N 2.007 123.225 121.223 -0.009 0.000 2.431 122 L HA 0.441 4.781 4.340 -0.000 0.000 0.260 122 L C 0.384 177.251 176.870 -0.005 0.000 1.098 122 L CA -0.938 53.897 54.840 -0.009 0.000 0.800 122 L CB 1.650 43.702 42.059 -0.011 0.000 1.210 122 L HN 1.009 nan 8.230 nan 0.000 0.465 123 T N -2.056 112.495 114.554 -0.005 0.000 2.901 123 T HA 0.846 5.196 4.350 -0.000 0.000 0.293 123 T C -0.130 174.568 174.700 -0.004 0.000 1.084 123 T CA -0.243 61.855 62.100 -0.003 0.000 1.008 123 T CB 1.942 70.809 68.868 -0.002 0.000 1.170 123 T HN 1.179 nan 8.240 nan 0.000 0.509 199 S N 0.996 116.694 115.700 -0.004 0.000 2.497 199 S HA 0.605 5.075 4.470 -0.000 0.000 0.176 199 S C -0.274 174.323 174.600 -0.006 0.000 1.445 199 S CA -0.207 57.990 58.200 -0.005 0.000 1.092 199 S CB 0.630 63.827 63.200 -0.005 0.000 1.216 199 S HN 1.323 nan 8.310 nan 0.000 0.486 200 V N 0.252 120.163 119.914 -0.006 0.000 2.531 200 V HA 0.553 4.673 4.120 -0.000 0.000 0.301 200 V C 0.946 177.036 176.094 -0.007 0.000 1.034 200 V CA -1.069 61.226 62.300 -0.007 0.000 0.865 200 V CB 0.497 32.316 31.823 -0.007 0.000 0.995 200 V HN 0.518 nan 8.190 nan 0.000 0.424 201 I N 2.790 123.355 120.570 -0.008 0.000 2.060 201 I HA -0.016 4.154 4.170 -0.000 0.000 0.233 201 I C 1.288 177.401 176.117 -0.007 0.000 1.054 201 I CA 1.993 63.288 61.300 -0.008 0.000 1.318 201 I CB -0.441 37.554 38.000 -0.008 0.000 1.054 201 I HN 0.913 nan 8.210 nan 0.000 0.395 202 T N -2.711 111.838 114.554 -0.009 0.000 2.864 202 T HA 0.323 4.673 4.350 -0.000 0.000 0.289 202 T C 0.202 174.896 174.700 -0.010 0.000 1.082 202 T CA -0.812 61.283 62.100 -0.008 0.000 1.009 202 T CB 2.126 70.989 68.868 -0.008 0.000 1.234 202 T HN 0.039 nan 8.240 nan 0.000 0.526 203 Q N -0.191 119.604 119.800 -0.009 0.000 2.424 203 Q HA 0.271 4.611 4.340 -0.000 0.000 0.204 203 Q C 0.924 176.916 176.000 -0.013 0.000 0.933 203 Q CA 0.119 55.916 55.803 -0.011 0.000 0.929 203 Q CB -0.005 28.729 28.738 -0.008 0.000 1.037 203 Q HN 0.862 nan 8.270 nan 0.000 0.511 204 A N 1.748 124.560 122.820 -0.012 0.000 2.476 204 A HA 0.201 4.521 4.320 -0.000 0.000 0.275 204 A C 0.562 178.135 177.584 -0.018 0.000 1.133 204 A CA -0.286 51.742 52.037 -0.014 0.000 0.797 204 A CB -0.492 18.502 19.000 -0.011 0.000 1.081 204 A HN 0.436 nan 8.150 nan 0.000 0.510 205 c N 3.953 122.539 118.600 -0.024 0.000 2.366 205 c HA 0.888 5.457 4.570 -0.000 0.000 0.345 205 c C -2.101 171.971 174.090 -0.030 0.000 1.209 205 c CA -1.885 54.426 56.329 -0.030 0.000 2.050 205 c CB 0.996 43.483 42.510 -0.040 0.000 2.359 205 c HN 0.749 nan 8.230 nan 0.000 0.527 206 P HA 0.381 nan 4.420 nan 0.000 0.286 206 P C -1.094 176.188 177.300 -0.031 0.000 1.269 206 P CA 0.136 63.221 63.100 -0.026 0.000 0.787 206 P CB 0.679 32.366 31.700 -0.022 0.000 0.920 207 K N 2.204 122.589 120.400 -0.026 0.000 2.358 207 K HA 0.359 4.678 4.320 -0.000 0.000 0.260 207 K C -0.742 175.854 176.600 -0.007 0.000 0.956 207 K CA -0.936 55.335 56.287 -0.026 0.000 0.834 207 K CB 2.332 34.811 32.500 -0.034 0.000 1.102 207 K HN 0.208 nan 8.250 nan 0.000 0.431 208 V N 3.296 123.211 119.914 0.001 0.000 2.432 208 V HA 0.059 4.178 4.120 -0.000 0.000 0.271 208 V C 0.701 176.826 176.094 0.052 0.000 1.046 208 V CA -0.450 61.860 62.300 0.017 0.000 0.945 208 V CB 0.935 32.765 31.823 0.011 0.000 0.992 208 V HN 0.858 nan 8.190 nan 0.000 0.471 209 S N 4.706 120.439 115.700 0.054 0.000 2.576 209 S HA 0.230 4.700 4.470 -0.000 0.000 0.272 209 S C -0.294 174.400 174.600 0.157 0.000 1.352 209 S CA -0.363 57.895 58.200 0.097 0.000 1.021 209 S CB 0.209 63.449 63.200 0.067 0.000 0.887 209 S HN 0.511 nan 8.310 nan 0.000 0.542 210 F N 2.113 122.094 119.950 0.052 0.000 2.566 210 F HA 0.351 4.877 4.527 -0.000 0.000 0.349 210 F C 0.370 176.198 175.800 0.046 0.000 1.245 210 F CA -0.328 57.726 58.000 0.089 0.000 1.169 210 F CB -0.850 38.269 39.000 0.199 0.000 1.470 210 F HN 0.697 nan 8.300 nan 0.000 0.634 211 E N 4.403 124.468 120.200 -0.225 0.000 2.408 211 E HA 0.335 4.685 4.350 -0.000 0.000 0.275 211 E C -2.619 173.827 176.600 -0.256 0.000 0.935 211 E CA -2.587 53.681 56.400 -0.219 0.000 0.775 211 E CB 1.456 31.102 29.700 -0.089 0.000 1.277 211 E HN 0.154 nan 8.360 nan 0.000 0.455 212 P HA 0.019 nan 4.420 nan 0.000 0.260 212 P C -0.890 176.332 177.300 -0.130 0.000 1.207 212 P CA 0.339 63.340 63.100 -0.165 0.000 0.780 212 P CB 0.105 31.742 31.700 -0.105 0.000 0.789 213 I N 6.627 127.112 120.570 -0.141 0.000 2.359 213 I HA 0.265 4.435 4.170 -0.000 0.000 0.294 213 I C -2.054 173.994 176.117 -0.114 0.000 0.987 213 I CA -3.655 57.579 61.300 -0.111 0.000 1.225 213 I CB 1.206 39.142 38.000 -0.106 0.000 1.366 213 I HN 0.140 nan 8.210 nan 0.000 0.466 214 P HA 0.290 nan 4.420 nan 0.000 0.270 214 P C -0.732 176.463 177.300 -0.175 0.000 1.242 214 P CA 0.234 63.253 63.100 -0.134 0.000 0.768 214 P CB 0.484 32.129 31.700 -0.092 0.000 0.820 215 I N 3.964 124.383 120.570 -0.251 0.000 2.534 215 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 215 I C 0.545 176.457 176.117 -0.341 0.000 1.077 215 I CA -0.768 60.390 61.300 -0.238 0.000 1.051 215 I CB 1.937 39.838 38.000 -0.165 0.000 1.234 215 I HN 0.319 nan 8.210 nan 0.000 0.425 216 H N 4.773 123.755 119.070 -0.146 0.000 2.502 216 H HA 0.419 4.975 4.556 -0.000 0.000 0.338 216 H C -1.381 173.830 175.328 -0.194 0.000 1.155 216 H CA -0.457 55.511 56.048 -0.133 0.000 1.237 216 H CB 1.891 31.585 29.762 -0.112 0.000 1.534 216 H HN 0.378 nan 8.280 nan 0.000 0.523 217 Y N 0.197 120.438 120.300 -0.099 0.000 2.387 217 Y HA 0.296 4.846 4.550 -0.000 0.000 0.336 217 Y C -0.063 175.792 175.900 -0.076 0.000 1.067 217 Y CA -0.255 57.782 58.100 -0.106 0.000 1.114 217 Y CB 1.520 39.887 38.460 -0.156 0.000 1.208 217 Y HN 0.521 nan 8.280 nan 0.000 0.458 218 c N 1.947 120.564 118.600 0.029 0.000 2.888 218 c HA 0.852 5.422 4.570 -0.000 0.000 0.308 218 c C -0.136 173.963 174.090 0.015 0.000 1.213 218 c CA -1.268 55.067 56.329 0.011 0.000 1.461 218 c CB 1.021 43.511 42.510 -0.033 0.000 1.934 218 c HN 0.940 nan 8.230 nan 0.000 0.474 219 A N 2.909 125.751 122.820 0.038 0.000 2.304 219 A HA 0.834 5.154 4.320 -0.000 0.000 0.301 219 A C -2.421 175.199 177.584 0.060 0.000 1.132 219 A CA -0.744 51.323 52.037 0.050 0.000 0.819 219 A CB -0.124 18.949 19.000 0.122 0.000 1.094 219 A HN 0.721 nan 8.150 nan 0.000 0.492 220 P HA 0.436 nan 4.420 nan 0.000 0.274 220 P C -0.111 177.319 177.300 0.217 0.000 1.256 220 P CA -0.280 62.885 63.100 0.108 0.000 0.795 220 P CB 0.480 32.226 31.700 0.077 0.000 1.038 221 A N 0.456 123.369 122.820 0.156 0.000 2.531 221 A HA 0.417 4.736 4.320 -0.000 0.000 0.236 221 A C 1.411 179.081 177.584 0.142 0.000 1.062 221 A CA 0.727 52.836 52.037 0.119 0.000 0.760 221 A CB -1.468 17.572 19.000 0.066 0.000 0.995 221 A HN 0.924 nan 8.150 nan 0.000 0.501 222 G N -0.074 108.736 108.800 0.017 0.000 2.176 222 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.253 222 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.253 222 G C -0.057 174.570 174.900 -0.455 0.000 0.979 222 G CA 0.626 45.612 45.100 -0.191 0.000 0.641 222 G HN 0.836 nan 8.290 nan 0.000 0.530 223 F N 0.041 119.996 119.950 0.008 0.000 2.664 223 F HA 0.872 5.399 4.527 -0.000 0.000 0.329 223 F C 0.377 176.186 175.800 0.015 0.000 1.090 223 F CA -0.261 57.746 58.000 0.011 0.000 0.978 223 F CB 2.130 41.139 39.000 0.015 0.000 1.378 223 F HN 0.594 nan 8.300 nan 0.000 0.495 224 A N 0.605 123.568 122.820 0.239 0.000 2.601 224 A HA 0.790 5.109 4.320 -0.000 0.000 0.291 224 A C -1.911 175.755 177.584 0.138 0.000 1.075 224 A CA -0.583 51.540 52.037 0.144 0.000 0.671 224 A CB 1.138 20.191 19.000 0.088 0.000 1.277 224 A HN 0.615 nan 8.150 nan 0.000 0.417 225 I N 1.086 121.734 120.570 0.130 0.000 2.378 225 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 225 I C -1.063 175.154 176.117 0.167 0.000 0.992 225 I CA -0.731 60.664 61.300 0.158 0.000 1.154 225 I CB 1.541 39.654 38.000 0.189 0.000 1.315 225 I HN 0.421 nan 8.210 nan 0.000 0.448 226 L N 6.951 128.272 121.223 0.164 0.000 2.276 226 L HA 0.360 4.699 4.340 -0.000 0.000 0.286 226 L C 0.070 177.098 176.870 0.264 0.000 1.061 226 L CA -0.143 54.804 54.840 0.179 0.000 0.807 226 L CB 0.862 42.981 42.059 0.100 0.000 1.177 226 L HN 0.464 nan 8.230 nan 0.000 0.429 227 K N 3.461 123.928 120.400 0.111 0.000 2.367 227 K HA 0.324 4.643 4.320 -0.000 0.000 0.263 227 K C -0.768 175.660 176.600 -0.286 0.000 1.000 227 K CA -0.495 55.685 56.287 -0.179 0.000 0.891 227 K CB 1.055 33.418 32.500 -0.228 0.000 1.117 227 K HN 0.692 nan 8.250 nan 0.000 0.443 228 c N 4.605 122.814 118.600 -0.651 0.000 2.632 228 c HA 0.274 4.843 4.570 -0.000 0.000 0.415 228 c C 0.505 174.214 174.090 -0.636 0.000 1.332 228 c CA -0.238 55.543 56.329 -0.913 0.000 1.874 228 c CB -0.649 40.704 42.510 -1.929 0.000 2.596 228 c HN 0.934 nan 8.230 nan 0.000 0.590 229 N N 2.431 120.864 118.700 -0.446 0.000 2.170 229 N HA 0.116 4.856 4.740 -0.000 0.000 0.222 229 N C -0.769 174.614 175.510 -0.211 0.000 1.218 229 N CA -0.133 52.748 53.050 -0.282 0.000 0.889 229 N CB 0.175 38.551 38.487 -0.184 0.000 1.083 229 N HN 0.728 nan 8.380 nan 0.000 0.520 230 D N 1.831 122.068 120.400 -0.271 0.000 2.493 230 D HA 0.000 4.640 4.640 -0.000 0.000 0.240 230 D C 0.460 176.746 176.300 -0.023 0.000 1.142 230 D CA 0.630 54.551 54.000 -0.131 0.000 0.872 230 D CB 0.752 41.478 40.800 -0.124 0.000 1.173 230 D HN -0.184 nan 8.370 nan 0.000 0.467 231 K N 1.896 122.295 120.400 -0.001 0.000 2.489 231 K HA -0.030 4.290 4.320 -0.000 0.000 0.278 231 K C 0.263 176.905 176.600 0.070 0.000 1.000 231 K CA 0.202 56.504 56.287 0.025 0.000 1.012 231 K CB 0.225 32.731 32.500 0.011 0.000 0.903 231 K HN 0.297 nan 8.250 nan 0.000 0.485 232 K N 1.755 122.203 120.400 0.079 0.000 3.730 232 K HA -0.241 4.079 4.320 -0.000 0.000 0.276 232 K C -0.418 176.271 176.600 0.149 0.000 0.904 232 K CA 0.156 56.496 56.287 0.089 0.000 0.741 232 K CB -1.220 31.305 32.500 0.041 0.000 1.542 232 K HN 0.389 nan 8.250 nan 0.000 0.446 233 F N 1.678 121.644 119.950 0.027 0.000 2.484 233 F HA 0.060 4.587 4.527 -0.000 0.000 0.360 233 F C 1.604 177.445 175.800 0.068 0.000 1.101 233 F CA -0.899 57.112 58.000 0.018 0.000 1.251 233 F CB 0.512 39.483 39.000 -0.048 0.000 1.132 233 F HN 0.185 nan 8.300 nan 0.000 0.570 234 N N 3.208 121.606 118.700 -0.504 0.000 2.205 234 N HA -0.129 4.610 4.740 -0.000 0.000 0.186 234 N C 1.633 176.756 175.510 -0.645 0.000 1.015 234 N CA 1.660 54.444 53.050 -0.444 0.000 0.862 234 N CB -0.120 38.236 38.487 -0.219 0.000 0.986 234 N HN 1.026 nan 8.380 nan 0.000 0.429 235 G N -0.994 106.817 108.800 -1.648 0.000 2.268 235 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.240 235 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.240 235 G C 0.152 174.839 174.900 -0.355 0.000 1.010 235 G CA 0.817 45.408 45.100 -0.848 0.000 0.618 235 G HN 0.660 nan 8.290 nan 0.000 0.516 236 T N -2.051 112.388 114.554 -0.192 0.000 2.952 236 T HA 0.861 5.211 4.350 -0.000 0.000 0.305 236 T C 0.445 175.259 174.700 0.190 0.000 1.064 236 T CA 0.663 62.874 62.100 0.185 0.000 1.008 236 T CB 2.261 71.351 68.868 0.371 0.000 1.078 236 T HN 2.337 nan 8.240 nan 0.000 0.459 237 G N 2.721 111.695 108.800 0.291 0.000 2.396 237 G HA2 0.197 4.157 3.960 -0.000 0.000 0.254 237 G HA3 0.197 4.157 3.960 -0.000 0.000 0.254 237 G C -3.280 171.838 174.900 0.363 0.000 1.248 237 G CA -0.824 44.436 45.100 0.267 0.000 1.033 237 G HN 0.820 nan 8.290 nan 0.000 0.502 238 P HA 0.536 nan 4.420 nan 0.000 0.274 238 P C -0.350 177.112 177.300 0.270 0.000 1.237 238 P CA -0.350 62.899 63.100 0.249 0.000 0.793 238 P CB 1.498 33.290 31.700 0.154 0.000 0.977 239 c N 1.376 120.068 118.600 0.153 0.000 2.609 239 c HA 0.522 5.092 4.570 -0.000 0.000 0.313 239 c C 1.660 175.728 174.090 -0.036 0.000 1.175 239 c CA 0.331 56.616 56.329 -0.073 0.000 1.434 239 c CB 0.511 42.764 42.510 -0.429 0.000 2.005 239 c HN 0.827 nan 8.230 nan 0.000 0.471 240 T N 1.116 115.627 114.554 -0.072 0.000 2.988 240 T HA 0.130 4.480 4.350 -0.000 0.000 0.240 240 T C 0.449 175.115 174.700 -0.056 0.000 1.014 240 T CA 0.585 62.663 62.100 -0.037 0.000 1.155 240 T CB -0.332 68.525 68.868 -0.019 0.000 0.872 240 T HN 0.635 nan 8.240 nan 0.000 0.440 241 N N 2.409 121.050 118.700 -0.097 0.000 2.868 241 N HA 0.425 5.165 4.740 -0.000 0.000 0.252 241 N C -1.351 174.082 175.510 -0.128 0.000 1.130 241 N CA -0.213 52.781 53.050 -0.094 0.000 1.026 241 N CB 0.961 39.395 38.487 -0.089 0.000 1.335 241 N HN 0.272 nan 8.380 nan 0.000 0.516 242 V N 1.268 121.135 119.914 -0.078 0.000 2.277 242 V HA 0.235 4.354 4.120 -0.000 0.000 0.269 242 V C 0.516 176.599 176.094 -0.019 0.000 1.036 242 V CA -0.905 61.362 62.300 -0.054 0.000 0.821 242 V CB 0.422 32.279 31.823 0.056 0.000 1.052 242 V HN 0.517 nan 8.190 nan 0.000 0.462 243 S N 3.278 118.954 115.700 -0.040 0.000 2.580 243 S HA 0.495 4.965 4.470 -0.000 0.000 0.274 243 S C 0.269 174.884 174.600 0.025 0.000 1.329 243 S CA -0.274 57.920 58.200 -0.010 0.000 1.036 243 S CB 1.280 64.469 63.200 -0.019 0.000 0.919 243 S HN 0.897 nan 8.310 nan 0.000 0.515 244 T N -0.024 114.552 114.554 0.036 0.000 2.771 244 T HA 0.659 5.009 4.350 -0.000 0.000 0.281 244 T C -0.002 174.737 174.700 0.064 0.000 0.982 244 T CA -0.532 61.603 62.100 0.057 0.000 0.978 244 T CB 0.435 69.330 68.868 0.044 0.000 0.930 244 T HN 1.392 nan 8.240 nan 0.000 0.447 245 V N 1.495 121.465 119.914 0.094 0.000 3.141 245 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 245 V C 0.964 177.114 176.094 0.094 0.000 1.157 245 V CA -1.019 61.338 62.300 0.095 0.000 1.041 245 V CB 1.722 33.624 31.823 0.133 0.000 1.071 245 V HN 0.922 nan 8.190 nan 0.000 0.441 246 Q N -0.596 119.246 119.800 0.071 0.000 2.297 246 Q HA 0.276 4.616 4.340 -0.000 0.000 0.203 246 Q C 0.205 176.236 176.000 0.052 0.000 0.931 246 Q CA 0.925 56.761 55.803 0.056 0.000 0.885 246 Q CB 0.563 29.317 28.738 0.028 0.000 0.991 246 Q HN 0.916 nan 8.270 nan 0.000 0.498 247 c N -0.127 118.505 118.600 0.054 0.000 3.080 247 c HA 0.498 5.067 4.570 -0.000 0.000 0.307 247 c C 0.205 174.332 174.090 0.061 0.000 1.311 247 c CA -0.925 55.428 56.329 0.041 0.000 1.533 247 c CB 1.490 43.995 42.510 -0.009 0.000 1.970 247 c HN 0.519 nan 8.230 nan 0.000 0.467 248 T N -0.784 113.735 114.554 -0.058 0.000 2.816 248 T HA 0.340 4.689 4.350 -0.000 0.000 0.282 248 T C 0.258 174.961 174.700 0.006 0.000 0.993 248 T CA -0.118 61.803 62.100 -0.298 0.000 0.994 248 T CB 0.282 68.664 68.868 -0.809 0.000 1.025 248 T HN 0.868 nan 8.240 nan 0.000 0.529 249 H N -0.393 118.717 119.070 0.067 0.000 2.822 249 H HA 0.285 4.841 4.556 -0.000 0.000 0.373 249 H C 0.736 176.049 175.328 -0.024 0.000 1.223 249 H CA -0.481 55.649 56.048 0.138 0.000 1.436 249 H CB -0.384 29.460 29.762 0.136 0.000 1.439 249 H HN 0.937 nan 8.280 nan 0.000 0.618 250 G N 1.253 109.960 108.800 -0.154 0.000 2.361 250 G HA2 0.408 4.368 3.960 -0.000 0.000 0.260 250 G HA3 0.408 4.368 3.960 -0.000 0.000 0.260 250 G C -0.219 174.532 174.900 -0.249 0.000 1.261 250 G CA -0.588 44.130 45.100 -0.637 0.000 0.897 250 G HN 0.639 nan 8.290 nan 0.000 0.499 251 I N 1.993 122.385 120.570 -0.298 0.000 2.436 251 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 251 I C 0.216 176.269 176.117 -0.107 0.000 1.010 251 I CA -0.730 60.495 61.300 -0.125 0.000 1.098 251 I CB 2.300 40.214 38.000 -0.143 0.000 1.266 251 I HN 0.334 nan 8.210 nan 0.000 0.434 252 R N 5.964 126.435 120.500 -0.048 0.000 2.755 252 R HA 0.350 4.690 4.340 -0.000 0.000 0.268 252 R C -2.514 173.767 176.300 -0.031 0.000 1.295 252 R CA -1.684 54.380 56.100 -0.060 0.000 1.379 252 R CB 0.144 30.415 30.300 -0.049 0.000 1.170 252 R HN 0.280 nan 8.270 nan 0.000 0.584 253 P HA 0.054 nan 4.420 nan 0.000 0.271 253 P C -0.532 176.804 177.300 0.061 0.000 1.216 253 P CA -0.234 62.881 63.100 0.025 0.000 0.776 253 P CB 1.014 32.590 31.700 -0.207 0.000 0.881 254 V N 3.949 123.985 119.914 0.204 0.000 2.448 254 V HA 0.196 4.316 4.120 -0.000 0.000 0.295 254 V C 0.218 176.482 176.094 0.284 0.000 1.025 254 V CA -0.895 61.496 62.300 0.152 0.000 0.859 254 V CB 2.055 33.919 31.823 0.069 0.000 0.988 254 V HN 0.234 nan 8.190 nan 0.000 0.431 255 V N 5.350 125.422 119.914 0.264 0.000 2.439 255 V HA 0.534 4.654 4.120 -0.000 0.000 0.271 255 V C 0.486 176.711 176.094 0.219 0.000 1.040 255 V CA 0.609 63.101 62.300 0.320 0.000 1.002 255 V CB 0.706 32.752 31.823 0.372 0.000 1.000 255 V HN 1.165 nan 8.190 nan 0.000 0.477 256 S N 3.261 119.035 115.700 0.122 0.000 2.611 256 S HA 0.759 5.229 4.470 -0.000 0.000 0.268 256 S C -0.579 174.027 174.600 0.011 0.000 1.156 256 S CA -0.312 57.937 58.200 0.082 0.000 0.817 256 S CB 2.308 65.583 63.200 0.125 0.000 1.122 256 S HN 0.857 nan 8.310 nan 0.000 0.466 257 T N -1.479 113.080 114.554 0.009 0.000 2.924 257 T HA 0.699 5.049 4.350 -0.000 0.000 0.291 257 T C 0.515 175.320 174.700 0.175 0.000 1.045 257 T CA 0.022 62.141 62.100 0.031 0.000 1.015 257 T CB 1.405 70.269 68.868 -0.006 0.000 1.103 257 T HN 0.966 nan 8.240 nan 0.000 0.496 258 Q N -0.669 119.203 119.800 0.120 0.000 2.171 258 Q HA -0.223 4.117 4.340 -0.000 0.000 0.177 258 Q C -0.195 175.916 176.000 0.186 0.000 2.915 258 Q CA 1.710 57.603 55.803 0.150 0.000 0.195 258 Q CB -1.492 27.388 28.738 0.237 0.000 0.201 258 Q HN 0.706 nan 8.270 nan 0.000 0.378 259 L N 2.015 123.405 121.223 0.278 0.000 2.287 259 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 259 L C -0.124 176.825 176.870 0.131 0.000 1.022 259 L CA -0.550 54.378 54.840 0.148 0.000 0.814 259 L CB 1.016 43.023 42.059 -0.087 0.000 1.217 259 L HN 0.125 nan 8.230 nan 0.000 0.420 260 L N 4.987 126.252 121.223 0.069 0.000 2.331 260 L HA 0.397 4.737 4.340 -0.000 0.000 0.278 260 L C -0.316 176.573 176.870 0.031 0.000 1.106 260 L CA -0.050 54.817 54.840 0.044 0.000 0.824 260 L CB 0.699 42.773 42.059 0.025 0.000 1.142 260 L HN 0.435 nan 8.230 nan 0.000 0.443 261 L N 3.731 124.970 121.223 0.027 0.000 2.354 261 L HA 0.470 4.809 4.340 -0.000 0.000 0.269 261 L C 0.294 177.165 176.870 0.002 0.000 1.005 261 L CA -0.838 53.994 54.840 -0.014 0.000 0.819 261 L CB 1.603 43.622 42.059 -0.067 0.000 1.311 261 L HN 0.587 nan 8.230 nan 0.000 0.423 262 N N 0.602 119.292 118.700 -0.017 0.000 2.693 262 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 262 N C 0.076 175.603 175.510 0.028 0.000 1.119 262 N CA 1.081 54.129 53.050 -0.004 0.000 0.717 262 N CB -1.021 37.457 38.487 -0.015 0.000 1.071 262 N HN 0.953 nan 8.380 nan 0.000 0.555 263 G N -1.442 107.381 108.800 0.039 0.000 2.531 263 G HA2 0.558 4.518 3.960 -0.000 0.000 0.281 263 G HA3 0.558 4.518 3.960 -0.000 0.000 0.281 263 G C -0.117 174.817 174.900 0.057 0.000 1.382 263 G CA -0.223 44.918 45.100 0.069 0.000 1.045 263 G HN 0.156 nan 8.290 nan 0.000 0.533 264 S N -0.884 114.862 115.700 0.076 0.000 2.580 264 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 264 S C 0.029 174.649 174.600 0.033 0.000 1.329 264 S CA -0.319 57.910 58.200 0.049 0.000 1.036 264 S CB 0.907 64.145 63.200 0.064 0.000 0.919 264 S HN 0.342 nan 8.310 nan 0.000 0.515 265 L N 2.032 123.265 121.223 0.016 0.000 2.325 265 L HA 0.534 4.874 4.340 -0.000 0.000 0.279 265 L C 0.626 177.501 176.870 0.008 0.000 1.054 265 L CA -0.910 53.934 54.840 0.005 0.000 0.804 265 L CB 0.842 42.900 42.059 -0.001 0.000 1.200 265 L HN 0.720 nan 8.230 nan 0.000 0.436 266 A N 1.926 124.744 122.820 -0.004 0.000 2.546 266 A HA -0.009 4.311 4.320 -0.000 0.000 0.243 266 A C 1.230 178.816 177.584 0.003 0.000 1.063 266 A CA 0.045 52.081 52.037 -0.002 0.000 0.757 266 A CB 0.090 19.077 19.000 -0.022 0.000 0.991 266 A HN 0.974 nan 8.150 nan 0.000 0.503 267 E N 1.470 121.678 120.200 0.014 0.000 2.049 267 E HA -0.241 4.108 4.350 -0.000 0.000 0.198 267 E C 1.267 177.866 176.600 -0.002 0.000 1.007 267 E CA 2.314 58.718 56.400 0.007 0.000 0.809 267 E CB 0.157 29.864 29.700 0.011 0.000 0.749 267 E HN 0.910 nan 8.360 nan 0.000 0.450 268 E N -0.962 119.236 120.200 -0.003 0.000 2.357 268 E HA 0.109 4.459 4.350 -0.000 0.000 0.190 268 E C 0.237 176.828 176.600 -0.015 0.000 1.022 268 E CA -0.055 56.340 56.400 -0.009 0.000 1.068 268 E CB 0.424 30.120 29.700 -0.007 0.000 1.465 268 E HN -0.064 nan 8.360 nan 0.000 0.503 269 E N 0.231 120.420 120.200 -0.019 0.000 2.355 269 E HA 0.305 4.654 4.350 -0.000 0.000 0.261 269 E C -0.644 175.935 176.600 -0.036 0.000 0.943 269 E CA -0.754 55.629 56.400 -0.029 0.000 0.806 269 E CB 1.100 30.781 29.700 -0.031 0.000 1.286 269 E HN 0.016 nan 8.360 nan 0.000 0.424 270 I N 1.541 122.081 120.570 -0.049 0.000 2.826 270 I HA -0.025 4.145 4.170 -0.000 0.000 0.295 270 I C -0.193 175.892 176.117 -0.053 0.000 1.213 270 I CA 0.570 61.834 61.300 -0.059 0.000 1.436 270 I CB -0.816 37.136 38.000 -0.080 0.000 1.348 270 I HN 0.136 nan 8.210 nan 0.000 0.570 271 V N 7.526 127.410 119.914 -0.051 0.000 2.540 271 V HA 0.536 4.656 4.120 -0.000 0.000 0.302 271 V C 0.084 176.158 176.094 -0.033 0.000 1.035 271 V CA -0.728 61.546 62.300 -0.043 0.000 0.873 271 V CB 2.213 34.008 31.823 -0.047 0.000 0.992 271 V HN 0.631 nan 8.190 nan 0.000 0.428 272 I N 1.998 122.573 120.570 0.010 0.000 2.693 272 I HA 0.859 5.028 4.170 -0.000 0.000 0.303 272 I C -0.514 175.732 176.117 0.215 0.000 1.025 272 I CA -0.840 60.514 61.300 0.091 0.000 1.086 272 I CB 2.207 40.286 38.000 0.133 0.000 1.268 272 I HN 0.513 nan 8.210 nan 0.000 0.440 273 R N 2.541 123.184 120.500 0.238 0.000 2.651 273 R HA 0.700 5.040 4.340 -0.000 0.000 0.278 273 R C -1.395 175.003 176.300 0.163 0.000 1.010 273 R CA -0.731 55.548 56.100 0.298 0.000 0.896 273 R CB 2.351 32.749 30.300 0.163 0.000 1.211 273 R HN 0.836 nan 8.270 nan 0.000 0.456 274 S N 0.037 115.619 115.700 -0.198 0.000 2.533 274 S HA 0.089 4.559 4.470 -0.000 0.000 0.271 274 S C 0.134 173.946 174.600 -1.314 0.000 1.143 274 S CA -0.667 57.120 58.200 -0.690 0.000 0.891 274 S CB 1.932 64.405 63.200 -1.213 0.000 1.105 274 S HN 0.804 nan 8.310 nan 0.000 0.468 275 E N 1.908 120.975 120.200 -1.888 0.000 2.333 275 E HA -0.045 4.304 4.350 -0.000 0.000 0.198 275 E C -0.072 176.000 176.600 -0.880 0.000 1.007 275 E CA 0.602 55.857 56.400 -1.907 0.000 0.845 275 E CB 0.154 28.850 29.700 -1.673 0.000 0.766 275 E HN 0.457 nan 8.360 nan 0.000 0.507 276 N N -1.652 116.615 118.700 -0.722 0.000 2.635 276 N HA 0.027 4.767 4.740 -0.000 0.000 0.260 276 N C -0.902 174.390 175.510 -0.363 0.000 1.078 276 N CA -0.375 52.420 53.050 -0.425 0.000 1.012 276 N CB 0.380 38.719 38.487 -0.246 0.000 1.677 276 N HN -0.115 nan 8.380 nan 0.000 0.514 277 F N 0.471 120.375 119.950 -0.077 0.000 2.569 277 F HA 0.090 4.617 4.527 -0.000 0.000 0.295 277 F C 2.152 178.040 175.800 0.147 0.000 1.115 277 F CA 0.661 58.677 58.000 0.026 0.000 1.450 277 F CB 0.458 39.345 39.000 -0.188 0.000 1.107 277 F HN 0.419 nan 8.300 nan 0.000 0.563 278 T N -1.371 113.303 114.554 0.200 0.000 2.942 278 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 278 T C 0.989 175.738 174.700 0.081 0.000 1.062 278 T CA 0.485 62.675 62.100 0.151 0.000 1.139 278 T CB -0.301 68.614 68.868 0.079 0.000 0.883 278 T HN -0.069 nan 8.240 nan 0.000 0.468 279 N N 3.115 121.824 118.700 0.015 0.000 2.415 279 N HA 0.028 4.768 4.740 -0.000 0.000 0.250 279 N C 0.841 176.334 175.510 -0.029 0.000 1.127 279 N CA -0.244 52.787 53.050 -0.032 0.000 0.945 279 N CB 0.335 38.769 38.487 -0.089 0.000 1.196 279 N HN 0.301 nan 8.380 nan 0.000 0.499 280 N N 3.378 122.069 118.700 -0.015 0.000 2.459 280 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 280 N C 1.182 176.663 175.510 -0.048 0.000 1.046 280 N CA 0.771 53.804 53.050 -0.027 0.000 0.904 280 N CB -0.273 38.177 38.487 -0.062 0.000 0.964 280 N HN 0.380 nan 8.380 nan 0.000 0.444 281 A N 1.058 123.844 122.820 -0.057 0.000 1.930 281 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 281 A C 1.084 178.623 177.584 -0.075 0.000 1.175 281 A CA 0.739 52.739 52.037 -0.061 0.000 0.627 281 A CB -0.298 18.666 19.000 -0.059 0.000 0.815 281 A HN 0.129 nan 8.150 nan 0.000 0.443 282 K N 1.760 122.093 120.400 -0.112 0.000 2.401 282 K HA 0.203 4.523 4.320 -0.000 0.000 0.278 282 K C -0.092 176.440 176.600 -0.114 0.000 1.018 282 K CA 0.181 56.370 56.287 -0.163 0.000 0.981 282 K CB 0.040 32.358 32.500 -0.302 0.000 0.933 282 K HN 0.271 nan 8.250 nan 0.000 0.477 283 T N 2.765 117.273 114.554 -0.076 0.000 2.898 283 T HA 0.276 4.626 4.350 -0.000 0.000 0.301 283 T C 0.838 175.536 174.700 -0.003 0.000 1.049 283 T CA -0.236 61.858 62.100 -0.010 0.000 1.095 283 T CB 0.436 69.317 68.868 0.022 0.000 0.976 283 T HN 0.312 nan 8.240 nan 0.000 0.539 284 I N 2.548 123.153 120.570 0.058 0.000 2.362 284 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 284 I C -0.181 175.990 176.117 0.090 0.000 0.994 284 I CA -0.611 60.742 61.300 0.088 0.000 1.158 284 I CB 1.199 39.315 38.000 0.193 0.000 1.315 284 I HN 0.422 nan 8.210 nan 0.000 0.451 285 I N 6.890 127.514 120.570 0.090 0.000 2.315 285 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 285 I C -0.231 175.896 176.117 0.016 0.000 1.006 285 I CA -0.739 60.583 61.300 0.038 0.000 1.265 285 I CB 1.422 39.422 38.000 -0.000 0.000 1.387 285 I HN 0.214 nan 8.210 nan 0.000 0.475 286 V N 6.565 126.479 119.914 -0.001 0.000 2.465 286 V HA 0.249 4.369 4.120 -0.000 0.000 0.279 286 V C 0.057 176.121 176.094 -0.050 0.000 1.045 286 V CA -0.514 61.772 62.300 -0.024 0.000 0.938 286 V CB 1.313 33.114 31.823 -0.036 0.000 0.986 286 V HN 0.718 nan 8.190 nan 0.000 0.467 287 Q N 4.286 124.045 119.800 -0.069 0.000 2.357 287 Q HA 0.528 4.868 4.340 -0.000 0.000 0.266 287 Q C -1.279 174.686 176.000 -0.058 0.000 1.021 287 Q CA -0.601 55.158 55.803 -0.075 0.000 0.784 287 Q CB 1.533 30.197 28.738 -0.124 0.000 1.243 287 Q HN 0.719 nan 8.270 nan 0.000 0.465 288 L N 3.386 124.582 121.223 -0.045 0.000 2.371 288 L HA 0.186 4.525 4.340 -0.000 0.000 0.272 288 L C 1.569 178.419 176.870 -0.034 0.000 1.124 288 L CA -0.452 54.360 54.840 -0.047 0.000 0.816 288 L CB 0.462 42.497 42.059 -0.040 0.000 1.129 288 L HN 0.726 nan 8.230 nan 0.000 0.448 289 N N 1.140 119.817 118.700 -0.037 0.000 2.424 289 N HA -0.070 4.670 4.740 -0.000 0.000 0.178 289 N C 0.098 175.596 175.510 -0.021 0.000 1.060 289 N CA 0.336 53.371 53.050 -0.026 0.000 0.901 289 N CB 0.416 38.887 38.487 -0.027 0.000 0.979 289 N HN 0.718 nan 8.380 nan 0.000 0.451 290 E N 0.478 120.663 120.200 -0.025 0.000 2.216 290 E HA 0.232 4.581 4.350 -0.000 0.000 0.260 290 E C -1.317 175.276 176.600 -0.010 0.000 0.880 290 E CA -0.492 55.898 56.400 -0.017 0.000 0.765 290 E CB 1.509 31.197 29.700 -0.020 0.000 1.174 290 E HN 0.112 nan 8.360 nan 0.000 0.417 291 S N 2.754 118.452 115.700 -0.003 0.000 2.572 291 S HA 0.200 4.670 4.470 -0.000 0.000 0.279 291 S C -0.387 174.222 174.600 0.015 0.000 1.341 291 S CA -0.391 57.812 58.200 0.004 0.000 1.043 291 S CB 0.604 63.803 63.200 -0.001 0.000 0.887 291 S HN 0.334 nan 8.310 nan 0.000 0.516 292 V N 5.731 125.663 119.914 0.030 0.000 2.409 292 V HA 0.359 4.479 4.120 -0.000 0.000 0.291 292 V C -0.102 175.995 176.094 0.006 0.000 1.020 292 V CA -0.828 61.501 62.300 0.048 0.000 0.848 292 V CB 1.505 33.413 31.823 0.141 0.000 0.990 292 V HN 0.812 nan 8.190 nan 0.000 0.430 293 V N 5.704 125.615 119.914 -0.006 0.000 2.924 293 V HA 0.450 4.570 4.120 -0.000 0.000 0.305 293 V C 0.038 176.098 176.094 -0.057 0.000 1.073 293 V CA -0.267 62.014 62.300 -0.032 0.000 1.098 293 V CB 1.483 33.294 31.823 -0.021 0.000 1.000 293 V HN 0.798 nan 8.190 nan 0.000 0.484 294 I N 2.575 123.097 120.570 -0.080 0.000 2.599 294 I HA 0.423 4.593 4.170 -0.000 0.000 0.285 294 I C -1.236 174.831 176.117 -0.084 0.000 1.168 294 I CA -0.380 60.860 61.300 -0.099 0.000 1.060 294 I CB 1.467 39.369 38.000 -0.163 0.000 1.249 294 I HN 0.591 nan 8.210 nan 0.000 0.442 295 N N 6.753 125.431 118.700 -0.036 0.000 2.426 295 N HA 0.511 5.251 4.740 -0.000 0.000 0.275 295 N C -1.298 174.220 175.510 0.013 0.000 1.019 295 N CA -0.184 52.856 53.050 -0.016 0.000 0.941 295 N CB 1.549 40.043 38.487 0.012 0.000 1.123 295 N HN 0.462 nan 8.380 nan 0.000 0.486 296 c N 0.876 119.464 118.600 -0.020 0.000 2.563 296 c HA 0.825 5.395 4.570 -0.000 0.000 0.314 296 c C 0.151 174.241 174.090 0.001 0.000 1.199 296 c CA -0.744 55.590 56.329 0.008 0.000 1.564 296 c CB 1.058 43.565 42.510 -0.004 0.000 2.173 296 c HN 0.821 nan 8.230 nan 0.000 0.485 297 T N 0.291 114.833 114.554 -0.019 0.000 2.896 297 T HA 0.760 5.109 4.350 -0.000 0.000 0.297 297 T C -0.928 173.802 174.700 0.050 0.000 1.108 297 T CA -0.979 61.111 62.100 -0.018 0.000 1.004 297 T CB 1.317 70.109 68.868 -0.126 0.000 1.159 297 T HN 0.750 nan 8.240 nan 0.000 0.499 298 R N 0.579 121.124 120.500 0.076 0.000 2.828 298 R HA 0.730 5.070 4.340 -0.000 0.000 0.264 298 R C -2.654 173.650 176.300 0.007 0.000 1.022 298 R CA -2.191 53.937 56.100 0.047 0.000 1.021 298 R CB 0.209 30.558 30.300 0.082 0.000 1.163 298 R HN 0.449 nan 8.270 nan 0.000 0.494 299 P HA 0.088 nan 4.420 nan 0.000 0.276 299 P C -1.025 176.283 177.300 0.014 0.000 1.230 299 P CA -0.432 62.673 63.100 0.008 0.000 0.776 299 P CB 0.505 32.205 31.700 -0.001 0.000 0.888 300 N N 2.613 121.326 118.700 0.021 0.000 2.498 300 N HA 0.055 4.794 4.740 -0.000 0.000 0.277 300 N C 0.365 175.887 175.510 0.021 0.000 1.208 300 N CA 0.238 53.302 53.050 0.023 0.000 1.029 300 N CB -0.554 37.948 38.487 0.025 0.000 1.403 300 N HN 0.354 nan 8.380 nan 0.000 0.500 328 Q N 1.380 121.294 119.800 0.190 0.000 2.313 328 Q HA 0.574 4.914 4.340 -0.000 0.000 0.255 328 Q C -0.706 175.352 176.000 0.096 0.000 0.944 328 Q CA -0.297 55.583 55.803 0.128 0.000 0.881 328 Q CB 2.072 30.846 28.738 0.060 0.000 1.375 328 Q HN 0.991 nan 8.270 nan 0.000 0.422 329 A N 2.030 124.860 122.820 0.017 0.000 2.839 329 A HA -0.110 4.209 4.320 -0.000 0.000 0.290 329 A C -0.716 176.922 177.584 0.089 0.000 1.436 329 A CA 1.446 53.466 52.037 -0.029 0.000 0.731 329 A CB -2.693 16.244 19.000 -0.106 0.000 1.068 329 A HN 1.326 nan 8.150 nan 0.000 0.457 330 H N -2.679 116.493 119.070 0.169 0.000 3.218 330 H HA 0.900 5.456 4.556 -0.000 0.000 0.303 330 H C -0.222 175.235 175.328 0.214 0.000 1.605 330 H CA -0.889 55.265 56.048 0.176 0.000 1.298 330 H CB 0.968 30.790 29.762 0.101 0.000 1.856 330 H HN 0.745 nan 8.280 nan 0.000 0.656 331 c N 0.763 119.638 118.600 0.458 0.000 2.686 331 c HA 0.543 5.113 4.570 -0.000 0.000 0.318 331 c C -0.792 173.425 174.090 0.212 0.000 1.160 331 c CA -0.712 55.798 56.329 0.302 0.000 1.396 331 c CB 0.866 43.494 42.510 0.196 0.000 1.924 331 c HN 0.793 nan 8.230 nan 0.000 0.471 332 N N 1.082 119.872 118.700 0.151 0.000 2.443 332 N HA 0.905 5.645 4.740 -0.000 0.000 0.293 332 N C -1.237 174.258 175.510 -0.025 0.000 1.159 332 N CA -0.432 52.644 53.050 0.043 0.000 0.904 332 N CB 1.518 40.038 38.487 0.055 0.000 1.214 332 N HN 0.649 nan 8.380 nan 0.000 0.513 333 L N -0.334 120.856 121.223 -0.055 0.000 2.545 333 L HA 0.399 4.738 4.340 -0.000 0.000 0.258 333 L C -0.743 176.104 176.870 -0.038 0.000 0.942 333 L CA -0.436 54.353 54.840 -0.085 0.000 0.855 333 L CB 2.080 44.016 42.059 -0.205 0.000 1.374 333 L HN 0.472 nan 8.230 nan 0.000 0.411 334 S N 3.498 119.198 115.700 -0.001 0.000 2.443 334 S HA 0.136 4.606 4.470 -0.000 0.000 0.284 334 S C 1.114 175.759 174.600 0.076 0.000 1.206 334 S CA 0.272 58.492 58.200 0.033 0.000 1.074 334 S CB 0.187 63.412 63.200 0.041 0.000 0.963 334 S HN 0.779 nan 8.310 nan 0.000 0.501 335 K N 3.278 123.718 120.400 0.066 0.000 1.969 335 K HA -0.140 4.179 4.320 -0.000 0.000 0.216 335 K C 2.139 178.826 176.600 0.145 0.000 1.048 335 K CA 2.195 58.546 56.287 0.107 0.000 0.948 335 K CB -0.878 31.663 32.500 0.070 0.000 0.726 335 K HN 0.821 nan 8.250 nan 0.000 0.442 336 T N -0.942 113.670 114.554 0.096 0.000 2.897 336 T HA -0.230 4.119 4.350 -0.000 0.000 0.271 336 T C 1.933 176.682 174.700 0.081 0.000 1.084 336 T CA 1.672 63.823 62.100 0.084 0.000 1.123 336 T CB -0.225 68.677 68.868 0.056 0.000 0.865 336 T HN 0.465 nan 8.240 nan 0.000 0.496 337 Q N -0.829 119.026 119.800 0.092 0.000 2.137 337 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 337 Q C 2.121 178.184 176.000 0.106 0.000 0.960 337 Q CA 0.951 56.802 55.803 0.080 0.000 0.847 337 Q CB -0.284 28.501 28.738 0.077 0.000 0.915 337 Q HN 0.817 nan 8.270 nan 0.000 0.448 338 W N 1.556 122.833 121.300 -0.039 0.000 2.408 338 W HA -0.143 4.516 4.660 -0.000 0.000 0.311 338 W C 1.324 177.814 176.519 -0.048 0.000 1.190 338 W CA 1.571 58.875 57.345 -0.069 0.000 1.321 338 W CB -0.014 29.391 29.460 -0.092 0.000 1.143 338 W HN 0.232 nan 8.180 nan 0.000 0.501 339 E N 0.504 120.736 120.200 0.054 0.000 2.097 339 E HA -0.338 4.012 4.350 -0.000 0.000 0.196 339 E C 1.728 178.302 176.600 -0.043 0.000 1.000 339 E CA 1.872 58.296 56.400 0.040 0.000 0.804 339 E CB -0.771 29.041 29.700 0.187 0.000 0.740 339 E HN 0.305 nan 8.360 nan 0.000 0.454 340 N N 0.286 118.968 118.700 -0.029 0.000 2.061 340 N HA -0.168 4.571 4.740 -0.000 0.000 0.193 340 N C 1.719 177.130 175.510 -0.165 0.000 1.030 340 N CA 2.377 55.397 53.050 -0.050 0.000 0.856 340 N CB -0.081 38.393 38.487 -0.023 0.000 1.023 340 N HN 0.045 nan 8.380 nan 0.000 0.424 341 T N 0.727 115.110 114.554 -0.285 0.000 2.674 341 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 341 T C 1.954 176.334 174.700 -0.533 0.000 1.039 341 T CA 1.180 63.041 62.100 -0.399 0.000 1.150 341 T CB -0.496 68.067 68.868 -0.509 0.000 0.864 341 T HN 0.167 nan 8.240 nan 0.000 0.427 342 L N 0.813 121.571 121.223 -0.775 0.000 2.043 342 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 342 L C 2.832 179.299 176.870 -0.672 0.000 1.075 342 L CA 1.639 55.969 54.840 -0.849 0.000 0.752 342 L CB -0.682 40.756 42.059 -1.035 0.000 0.891 342 L HN 0.390 nan 8.230 nan 0.000 0.432 343 E N -0.626 119.291 120.200 -0.472 0.000 2.058 343 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 343 E C 2.282 178.760 176.600 -0.203 0.000 0.997 343 E CA 1.018 57.270 56.400 -0.248 0.000 0.801 343 E CB -0.100 29.637 29.700 0.062 0.000 0.746 343 E HN 0.433 nan 8.360 nan 0.000 0.450 344 Q N 0.408 120.095 119.800 -0.189 0.000 2.135 344 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 344 Q C 2.258 178.159 176.000 -0.166 0.000 0.981 344 Q CA 1.140 56.854 55.803 -0.149 0.000 0.856 344 Q CB -0.229 28.425 28.738 -0.140 0.000 0.902 344 Q HN 0.439 nan 8.270 nan 0.000 0.425 345 I N 0.184 120.618 120.570 -0.228 0.000 2.163 345 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 345 I C 2.338 178.354 176.117 -0.168 0.000 1.081 345 I CA 0.918 62.101 61.300 -0.195 0.000 1.353 345 I CB -0.630 37.228 38.000 -0.238 0.000 1.054 345 I HN 0.054 nan 8.210 nan 0.000 0.407 346 A N 1.574 124.265 122.820 -0.216 0.000 1.903 346 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 346 A C 2.290 179.795 177.584 -0.131 0.000 1.191 346 A CA 1.972 53.862 52.037 -0.244 0.000 0.638 346 A CB -1.073 17.688 19.000 -0.398 0.000 0.823 346 A HN 0.424 nan 8.150 nan 0.000 0.451 347 I N -0.586 119.922 120.570 -0.103 0.000 2.127 347 I HA -0.290 3.879 4.170 -0.000 0.000 0.241 347 I C 2.238 178.319 176.117 -0.059 0.000 1.075 347 I CA 1.619 62.885 61.300 -0.057 0.000 1.334 347 I CB -0.327 37.642 38.000 -0.051 0.000 1.040 347 I HN 0.157 nan 8.210 nan 0.000 0.405 348 K N 0.683 121.036 120.400 -0.078 0.000 2.280 348 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 348 K C 1.980 178.537 176.600 -0.071 0.000 1.047 348 K CA 1.204 57.443 56.287 -0.080 0.000 0.942 348 K CB -0.317 32.132 32.500 -0.084 0.000 0.739 348 K HN 0.404 nan 8.250 nan 0.000 0.457 349 L N 0.349 121.547 121.223 -0.043 0.000 2.168 349 L HA -0.033 4.306 4.340 -0.000 0.000 0.203 349 L C 2.265 179.237 176.870 0.170 0.000 1.078 349 L CA 0.749 55.638 54.840 0.082 0.000 0.780 349 L CB -0.252 41.782 42.059 -0.042 0.000 0.939 349 L HN 0.019 nan 8.230 nan 0.000 0.451 350 K N 0.468 120.909 120.400 0.069 0.000 2.063 350 K HA -0.216 4.103 4.320 -0.000 0.000 0.208 350 K C 1.936 178.555 176.600 0.032 0.000 1.048 350 K CA 1.575 57.906 56.287 0.073 0.000 0.928 350 K CB -0.181 32.340 32.500 0.034 0.000 0.713 350 K HN 0.376 nan 8.250 nan 0.000 0.442 351 E N 0.613 120.799 120.200 -0.024 0.000 2.085 351 E HA -0.261 4.088 4.350 -0.000 0.000 0.194 351 E C 2.161 178.674 176.600 -0.145 0.000 0.994 351 E CA 1.283 57.638 56.400 -0.075 0.000 0.801 351 E CB 0.005 29.650 29.700 -0.093 0.000 0.743 351 E HN 0.198 nan 8.360 nan 0.000 0.453 352 Q N -0.412 119.259 119.800 -0.215 0.000 2.245 352 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 352 Q C 0.623 176.255 176.000 -0.613 0.000 0.955 352 Q CA 1.098 56.585 55.803 -0.527 0.000 0.870 352 Q CB 0.239 28.500 28.738 -0.795 0.000 0.945 352 Q HN 0.200 nan 8.270 nan 0.000 0.461 353 F N -0.514 119.392 119.950 -0.074 0.000 2.735 353 F HA 0.476 5.003 4.527 -0.000 0.000 0.304 353 F C 0.424 176.215 175.800 -0.014 0.000 1.119 353 F CA 0.018 58.007 58.000 -0.018 0.000 1.280 353 F CB 1.112 40.140 39.000 0.047 0.000 0.994 353 F HN 0.038 nan 8.300 nan 0.000 0.520 354 G N 2.042 110.888 108.800 0.076 0.000 3.450 354 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.668 354 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.668 354 G C 0.213 175.153 174.900 0.065 0.000 0.941 354 G CA -0.251 44.881 45.100 0.052 0.000 0.766 354 G HN 0.460 nan 8.290 nan 0.000 0.451 355 N N 1.308 120.029 118.700 0.036 0.000 2.501 355 N HA -0.063 4.677 4.740 -0.000 0.000 0.195 355 N C 1.304 176.835 175.510 0.034 0.000 1.213 355 N CA 0.677 53.749 53.050 0.035 0.000 0.864 355 N CB -0.099 38.398 38.487 0.017 0.000 0.999 355 N HN 0.750 nan 8.380 nan 0.000 0.454 356 N N 0.017 118.738 118.700 0.035 0.000 2.322 356 N HA -0.025 4.715 4.740 -0.000 0.000 0.194 356 N C -0.394 175.135 175.510 0.032 0.000 1.126 356 N CA 0.044 53.111 53.050 0.028 0.000 0.845 356 N CB 0.326 38.827 38.487 0.023 0.000 0.976 356 N HN 0.213 nan 8.380 nan 0.000 0.475 357 K N 0.324 120.750 120.400 0.044 0.000 2.166 357 K HA 0.363 4.682 4.320 -0.000 0.000 0.245 357 K C -0.526 176.100 176.600 0.042 0.000 0.967 357 K CA -0.558 55.754 56.287 0.040 0.000 0.863 357 K CB 1.521 34.053 32.500 0.054 0.000 1.107 357 K HN -0.102 nan 8.250 nan 0.000 0.436 358 T N 1.822 116.395 114.554 0.032 0.000 2.795 358 T HA 0.380 4.729 4.350 -0.000 0.000 0.282 358 T C -0.168 174.560 174.700 0.048 0.000 0.980 358 T CA -0.603 61.525 62.100 0.046 0.000 1.012 358 T CB 0.568 69.455 68.868 0.032 0.000 0.936 358 T HN 0.228 nan 8.240 nan 0.000 0.457 359 I N 4.100 124.715 120.570 0.075 0.000 2.359 359 I HA 0.416 4.586 4.170 -0.000 0.000 0.294 359 I C -0.436 175.698 176.117 0.029 0.000 0.987 359 I CA -0.530 60.775 61.300 0.008 0.000 1.225 359 I CB 0.953 38.864 38.000 -0.149 0.000 1.366 359 I HN 0.454 nan 8.210 nan 0.000 0.466 360 I N 6.596 127.125 120.570 -0.068 0.000 2.647 360 I HA 0.369 4.538 4.170 -0.000 0.000 0.295 360 I C -0.805 175.252 176.117 -0.101 0.000 1.078 360 I CA -0.637 60.668 61.300 0.007 0.000 1.048 360 I CB 1.707 39.748 38.000 0.068 0.000 1.239 360 I HN 0.280 nan 8.210 nan 0.000 0.421 361 F N 4.048 124.219 119.950 0.368 0.000 2.427 361 F HA 0.437 4.964 4.527 -0.000 0.000 0.346 361 F C 0.364 176.342 175.800 0.297 0.000 1.120 361 F CA -0.606 57.595 58.000 0.336 0.000 1.033 361 F CB 1.455 40.673 39.000 0.364 0.000 1.126 361 F HN 0.371 nan 8.300 nan 0.000 0.462 362 N N 3.577 122.526 118.700 0.414 0.000 2.319 362 N HA 0.505 5.245 4.740 -0.000 0.000 0.305 362 N C -2.747 172.921 175.510 0.263 0.000 1.103 362 N CA -2.140 51.081 53.050 0.284 0.000 0.815 362 N CB 1.576 40.160 38.487 0.160 0.000 1.288 362 N HN 0.122 nan 8.380 nan 0.000 0.493 363 P HA 0.009 nan 4.420 nan 0.000 0.270 363 P C -0.245 177.097 177.300 0.069 0.000 1.227 363 P CA -0.178 63.041 63.100 0.198 0.000 0.788 363 P CB 0.452 32.275 31.700 0.205 0.000 0.926 364 S N 0.568 116.271 115.700 0.005 0.000 2.562 364 S HA 0.226 4.696 4.470 -0.000 0.000 0.281 364 S C 0.619 175.232 174.600 0.022 0.000 1.333 364 S CA -0.296 57.895 58.200 -0.016 0.000 1.052 364 S CB -0.359 62.819 63.200 -0.036 0.000 0.884 364 S HN 0.491 nan 8.310 nan 0.000 0.506 365 S N 4.124 119.831 115.700 0.011 0.000 2.546 365 S HA 0.602 5.071 4.470 -0.000 0.000 0.265 365 S C 0.946 175.555 174.600 0.015 0.000 1.190 365 S CA -0.369 57.840 58.200 0.016 0.000 1.014 365 S CB -0.811 62.393 63.200 0.007 0.000 1.087 365 S HN 1.090 nan 8.310 nan 0.000 0.525 366 G N -1.057 107.749 108.800 0.011 0.000 2.562 366 G HA2 0.475 4.435 3.960 -0.000 0.000 0.233 366 G HA3 0.475 4.435 3.960 -0.000 0.000 0.233 366 G C 0.316 175.221 174.900 0.008 0.000 1.266 366 G CA 0.005 45.112 45.100 0.011 0.000 0.852 366 G HN 1.392 nan 8.290 nan 0.000 0.581 367 G N 0.746 109.553 108.800 0.011 0.000 2.327 367 G HA2 0.348 4.308 3.960 -0.000 0.000 0.291 367 G HA3 0.348 4.308 3.960 -0.000 0.000 0.291 367 G C -1.347 173.563 174.900 0.016 0.000 1.290 367 G CA -0.743 44.363 45.100 0.010 0.000 0.857 367 G HN 0.675 nan 8.290 nan 0.000 0.520 368 D N 0.815 121.225 120.400 0.016 0.000 2.400 368 D HA 0.354 4.994 4.640 -0.000 0.000 0.238 368 D C -1.074 175.256 176.300 0.051 0.000 1.157 368 D CA -1.001 53.014 54.000 0.025 0.000 0.889 368 D CB 1.279 42.091 40.800 0.020 0.000 1.199 368 D HN 0.015 nan 8.370 nan 0.000 0.436 369 P HA -0.147 nan 4.420 nan 0.000 0.215 369 P C 0.764 178.201 177.300 0.229 0.000 1.157 369 P CA 1.362 64.527 63.100 0.108 0.000 0.868 369 P CB 0.239 31.956 31.700 0.030 0.000 0.788 370 E N -0.783 119.573 120.200 0.260 0.000 2.118 370 E HA -0.146 4.203 4.350 -0.000 0.000 0.195 370 E C 1.982 178.610 176.600 0.047 0.000 0.992 370 E CA 0.925 57.404 56.400 0.131 0.000 0.804 370 E CB -0.921 28.782 29.700 0.005 0.000 0.741 370 E HN 0.190 nan 8.360 nan 0.000 0.458 371 I N 0.129 120.728 120.570 0.047 0.000 2.286 371 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 371 I C 2.079 178.222 176.117 0.043 0.000 1.104 371 I CA 0.822 62.137 61.300 0.025 0.000 1.397 371 I CB -0.732 37.274 38.000 0.010 0.000 1.072 371 I HN 0.023 nan 8.210 nan 0.000 0.417 372 V N 0.653 120.607 119.914 0.066 0.000 2.323 372 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 372 V C 1.572 177.736 176.094 0.116 0.000 1.041 372 V CA 1.657 64.002 62.300 0.074 0.000 1.025 372 V CB -0.930 30.936 31.823 0.073 0.000 0.656 372 V HN 0.564 nan 8.190 nan 0.000 0.451 373 T N -1.654 112.994 114.554 0.156 0.000 2.816 373 T HA 0.249 4.599 4.350 -0.000 0.000 0.282 373 T C -0.115 174.708 174.700 0.204 0.000 0.993 373 T CA -0.387 61.835 62.100 0.204 0.000 0.994 373 T CB 0.837 69.860 68.868 0.258 0.000 1.025 373 T HN 0.474 nan 8.240 nan 0.000 0.529 374 H N 1.116 120.290 119.070 0.173 0.000 2.911 374 H HA 0.483 5.039 4.556 -0.000 0.000 0.273 374 H C 0.058 175.482 175.328 0.159 0.000 1.157 374 H CA -0.285 55.868 56.048 0.175 0.000 1.402 374 H CB -0.245 29.647 29.762 0.215 0.000 1.463 374 H HN 0.782 nan 8.280 nan 0.000 0.475 375 S N 4.601 120.106 115.700 -0.325 0.000 2.681 375 S HA 0.758 5.228 4.470 -0.000 0.000 0.299 375 S C -0.700 173.703 174.600 -0.329 0.000 1.113 375 S CA -0.593 57.319 58.200 -0.479 0.000 1.013 375 S CB 1.463 64.234 63.200 -0.715 0.000 1.076 375 S HN 0.698 nan 8.310 nan 0.000 0.534 376 F N -1.605 118.196 119.950 -0.249 0.000 2.769 376 F HA 0.598 5.125 4.527 -0.000 0.000 0.313 376 F C -1.252 174.597 175.800 0.081 0.000 1.146 376 F CA -1.214 56.732 58.000 -0.091 0.000 0.934 376 F CB 0.533 39.418 39.000 -0.192 0.000 1.283 376 F HN 0.628 nan 8.300 nan 0.000 0.443 377 N N 0.649 119.544 118.700 0.325 0.000 2.530 377 N HA 0.461 5.200 4.740 -0.000 0.000 0.277 377 N C -1.411 174.146 175.510 0.078 0.000 1.168 377 N CA -0.145 52.912 53.050 0.011 0.000 0.979 377 N CB 1.616 40.159 38.487 0.093 0.000 1.141 377 N HN 0.946 nan 8.380 nan 0.000 0.459 378 c N 2.904 121.456 118.600 -0.080 0.000 3.430 378 c HA 0.588 5.158 4.570 -0.000 0.000 0.268 378 c C 0.670 174.760 174.090 0.001 0.000 1.101 378 c CA 0.198 56.533 56.329 0.009 0.000 1.286 378 c CB -1.138 41.398 42.510 0.042 0.000 1.795 378 c HN 0.984 nan 8.230 nan 0.000 0.569 379 G N 2.056 110.854 108.800 -0.003 0.000 2.160 379 G HA2 0.161 4.121 3.960 -0.000 0.000 0.244 379 G HA3 0.161 4.121 3.960 -0.000 0.000 0.244 379 G C 1.154 176.098 174.900 0.074 0.000 1.022 379 G CA 1.001 46.128 45.100 0.045 0.000 0.741 379 G HN 2.353 nan 8.290 nan 0.000 0.508 380 G N -1.584 107.237 108.800 0.035 0.000 2.176 380 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.232 380 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.232 380 G C -0.014 174.785 174.900 -0.168 0.000 0.986 380 G CA 0.793 45.908 45.100 0.025 0.000 0.643 380 G HN 1.018 nan 8.290 nan 0.000 0.522 381 E N -0.554 119.509 120.200 -0.229 0.000 2.183 381 E HA 0.638 4.988 4.350 -0.000 0.000 0.271 381 E C -0.992 175.444 176.600 -0.273 0.000 0.919 381 E CA -0.793 55.535 56.400 -0.120 0.000 0.781 381 E CB 1.039 30.766 29.700 0.044 0.000 1.140 381 E HN 0.143 nan 8.360 nan 0.000 0.402 382 F N 2.312 122.336 119.950 0.123 0.000 2.426 382 F HA 0.376 4.903 4.527 -0.000 0.000 0.348 382 F C -0.254 175.515 175.800 -0.053 0.000 1.124 382 F CA -0.809 57.198 58.000 0.012 0.000 1.008 382 F CB 0.666 39.639 39.000 -0.044 0.000 1.139 382 F HN 0.355 nan 8.300 nan 0.000 0.452 383 F N 2.521 122.161 119.950 -0.517 0.000 2.384 383 F HA 0.387 4.914 4.527 -0.000 0.000 0.338 383 F C -0.495 174.997 175.800 -0.513 0.000 1.103 383 F CA -0.987 56.682 58.000 -0.552 0.000 1.157 383 F CB 0.554 38.875 39.000 -1.132 0.000 1.167 383 F HN 0.269 nan 8.300 nan 0.000 0.529 384 Y N 1.041 121.304 120.300 -0.062 0.000 2.361 384 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 384 Y C -0.576 175.368 175.900 0.074 0.000 0.965 384 Y CA -1.009 57.088 58.100 -0.005 0.000 1.091 384 Y CB 1.801 40.254 38.460 -0.013 0.000 1.182 384 Y HN 0.437 nan 8.280 nan 0.000 0.450 385 c N 3.154 121.911 118.600 0.262 0.000 2.397 385 c HA 0.280 4.850 4.570 -0.000 0.000 0.325 385 c C 0.035 174.274 174.090 0.247 0.000 1.201 385 c CA -1.459 55.037 56.329 0.279 0.000 1.377 385 c CB 0.845 43.584 42.510 0.381 0.000 2.038 385 c HN 0.784 nan 8.230 nan 0.000 0.457 386 N N 1.926 120.738 118.700 0.188 0.000 2.412 386 N HA -0.035 4.705 4.740 -0.000 0.000 0.279 386 N C 0.890 176.492 175.510 0.153 0.000 1.287 386 N CA 0.297 53.442 53.050 0.159 0.000 0.948 386 N CB 0.795 39.352 38.487 0.117 0.000 1.255 386 N HN 0.881 nan 8.380 nan 0.000 0.485 387 S N 1.241 117.065 115.700 0.207 0.000 2.573 387 S HA 0.048 4.518 4.470 -0.000 0.000 0.244 387 S C 1.367 176.105 174.600 0.229 0.000 0.984 387 S CA -0.489 57.826 58.200 0.191 0.000 1.001 387 S CB 0.120 63.556 63.200 0.393 0.000 0.788 387 S HN 0.414 nan 8.310 nan 0.000 0.456 388 T N 3.157 117.825 114.554 0.189 0.000 2.737 388 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 388 T C 1.711 176.495 174.700 0.140 0.000 1.040 388 T CA 1.823 64.037 62.100 0.189 0.000 1.142 388 T CB -0.325 68.623 68.868 0.134 0.000 0.861 388 T HN 0.640 nan 8.240 nan 0.000 0.456 389 Q N 0.184 120.016 119.800 0.055 0.000 2.369 389 Q HA 0.168 4.508 4.340 -0.000 0.000 0.206 389 Q C 2.045 178.014 176.000 -0.051 0.000 0.963 389 Q CA 0.599 56.411 55.803 0.016 0.000 0.894 389 Q CB -0.180 28.546 28.738 -0.020 0.000 0.965 389 Q HN 0.473 nan 8.270 nan 0.000 0.475 390 L N -0.976 120.109 121.223 -0.230 0.000 2.446 390 L HA 0.095 4.435 4.340 -0.000 0.000 0.219 390 L C 0.293 176.840 176.870 -0.539 0.000 1.116 390 L CA 0.473 54.971 54.840 -0.570 0.000 0.844 390 L CB 0.358 41.694 42.059 -1.204 0.000 0.970 390 L HN 0.180 nan 8.230 nan 0.000 0.457 391 F N -0.317 119.775 119.950 0.237 0.000 2.623 391 F HA 0.193 4.720 4.527 -0.000 0.000 0.361 391 F C 0.082 176.066 175.800 0.307 0.000 1.469 391 F CA -0.602 57.555 58.000 0.261 0.000 1.126 391 F CB 0.668 39.791 39.000 0.205 0.000 1.221 391 F HN -0.202 nan 8.300 nan 0.000 0.536 392 T N -3.139 111.664 114.554 0.414 0.000 3.077 392 T HA 0.300 4.650 4.350 -0.000 0.000 0.359 392 T C -1.245 173.690 174.700 0.391 0.000 1.108 392 T CA -0.478 61.835 62.100 0.354 0.000 1.170 392 T CB 0.471 69.475 68.868 0.226 0.000 1.045 392 T HN 0.327 nan 8.240 nan 0.000 0.505 393 W N 3.132 124.591 121.300 0.265 0.000 2.761 393 W HA 0.764 5.424 4.660 -0.000 0.000 0.340 393 W C -0.978 175.624 176.519 0.139 0.000 1.072 393 W CA -0.267 57.219 57.345 0.235 0.000 1.215 393 W CB 1.499 31.212 29.460 0.423 0.000 1.420 393 W HN 0.617 nan 8.180 nan 0.000 0.519 394 N N 1.981 120.109 118.700 -0.952 0.000 3.387 394 N HA 0.157 4.896 4.740 -0.000 0.000 0.294 394 N C -1.856 172.962 175.510 -1.153 0.000 1.519 394 N CA -0.540 51.923 53.050 -0.979 0.000 0.875 394 N CB 1.411 39.666 38.487 -0.387 0.000 1.657 394 N HN 0.399 nan 8.380 nan 0.000 0.527 413 N N 2.942 121.649 118.700 0.011 0.000 2.600 413 N HA 0.457 5.197 4.740 -0.000 0.000 0.272 413 N C -1.505 173.995 175.510 -0.018 0.000 1.095 413 N CA -0.510 52.536 53.050 -0.006 0.000 0.993 413 N CB 1.604 40.085 38.487 -0.010 0.000 1.603 413 N HN 0.581 nan 8.380 nan 0.000 0.526 414 I N 1.682 122.229 120.570 -0.040 0.000 2.466 414 I HA 0.360 4.529 4.170 -0.000 0.000 0.289 414 I C -0.196 175.878 176.117 -0.071 0.000 1.026 414 I CA -0.541 60.722 61.300 -0.061 0.000 1.078 414 I CB 2.255 40.194 38.000 -0.102 0.000 1.249 414 I HN 0.247 nan 8.210 nan 0.000 0.429 415 T N 6.930 121.446 114.554 -0.063 0.000 2.779 415 T HA 0.564 4.914 4.350 -0.000 0.000 0.280 415 T C -0.235 174.452 174.700 -0.022 0.000 0.987 415 T CA -0.478 61.585 62.100 -0.061 0.000 0.966 415 T CB 1.042 69.832 68.868 -0.130 0.000 0.933 415 T HN 0.268 nan 8.240 nan 0.000 0.442 416 L N 5.710 126.952 121.223 0.031 0.000 2.295 416 L HA 0.453 4.793 4.340 -0.000 0.000 0.285 416 L C -2.063 174.885 176.870 0.130 0.000 1.035 416 L CA -2.452 52.428 54.840 0.068 0.000 0.806 416 L CB 1.466 43.571 42.059 0.077 0.000 1.214 416 L HN 0.336 nan 8.230 nan 0.000 0.426 417 P HA 0.172 nan 4.420 nan 0.000 0.282 417 P C -1.017 176.366 177.300 0.139 0.000 1.274 417 P CA -0.319 62.851 63.100 0.117 0.000 0.770 417 P CB 0.834 32.581 31.700 0.078 0.000 0.867 418 c N 4.596 123.284 118.600 0.148 0.000 2.561 418 c HA 0.581 5.151 4.570 -0.000 0.000 0.319 418 c C 0.537 174.641 174.090 0.024 0.000 1.198 418 c CA -0.641 55.768 56.329 0.133 0.000 1.665 418 c CB 1.959 44.603 42.510 0.223 0.000 2.258 418 c HN 0.540 nan 8.230 nan 0.000 0.493 419 R N 1.223 121.728 120.500 0.010 0.000 2.778 419 R HA 0.746 5.085 4.340 -0.000 0.000 0.277 419 R C -1.332 174.891 176.300 -0.128 0.000 0.977 419 R CA -0.563 55.497 56.100 -0.067 0.000 0.950 419 R CB 1.585 31.852 30.300 -0.056 0.000 1.165 419 R HN 0.638 nan 8.270 nan 0.000 0.474 420 I N 1.795 122.241 120.570 -0.206 0.000 2.355 420 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 420 I C -0.097 176.002 176.117 -0.031 0.000 0.999 420 I CA -0.603 60.548 61.300 -0.247 0.000 1.163 420 I CB 1.568 39.311 38.000 -0.429 0.000 1.316 420 I HN 0.276 nan 8.210 nan 0.000 0.454 421 K N 6.698 127.191 120.400 0.155 0.000 2.234 421 K HA 0.376 4.696 4.320 -0.000 0.000 0.277 421 K C -0.617 176.135 176.600 0.254 0.000 1.038 421 K CA -0.491 55.913 56.287 0.195 0.000 0.888 421 K CB 0.970 33.658 32.500 0.314 0.000 1.091 421 K HN 0.566 nan 8.250 nan 0.000 0.467 422 Q N 3.591 123.489 119.800 0.164 0.000 2.235 422 Q HA 0.257 4.597 4.340 -0.000 0.000 0.250 422 Q C -0.235 175.899 176.000 0.224 0.000 0.909 422 Q CA -0.623 55.288 55.803 0.179 0.000 0.910 422 Q CB 1.598 30.394 28.738 0.098 0.000 1.223 422 Q HN 0.584 nan 8.270 nan 0.000 0.432 423 I N 3.283 124.028 120.570 0.293 0.000 2.872 423 I HA -0.160 4.009 4.170 -0.000 0.000 0.287 423 I C 0.218 176.436 176.117 0.169 0.000 1.197 423 I CA 0.475 61.956 61.300 0.301 0.000 1.390 423 I CB -0.190 37.999 38.000 0.316 0.000 1.400 423 I HN 0.483 nan 8.210 nan 0.000 0.544 424 I N 7.024 127.680 120.570 0.143 0.000 2.668 424 I HA -0.044 4.126 4.170 -0.000 0.000 0.309 424 I C 0.418 176.573 176.117 0.064 0.000 1.195 424 I CA -0.125 61.225 61.300 0.083 0.000 1.919 424 I CB -1.173 36.864 38.000 0.062 0.000 1.551 424 I HN 0.542 nan 8.210 nan 0.000 0.908 425 N N 5.023 123.758 118.700 0.057 0.000 2.034 425 N HA -0.167 4.573 4.740 -0.000 0.000 0.293 425 N C 0.892 176.423 175.510 0.036 0.000 1.336 425 N CA 0.481 53.559 53.050 0.047 0.000 0.819 425 N CB 0.402 38.917 38.487 0.047 0.000 1.071 425 N HN 0.614 nan 8.380 nan 0.000 0.495 426 M N 1.811 121.430 119.600 0.031 0.000 2.132 426 M HA -0.035 4.444 4.480 -0.000 0.000 0.263 426 M C -0.226 176.038 176.300 -0.060 0.000 1.065 426 M CA 1.257 56.546 55.300 -0.018 0.000 1.122 426 M CB 0.199 32.784 32.600 -0.024 0.000 1.365 426 M HN 0.459 nan 8.290 nan 0.000 0.411 427 W N 2.414 123.653 121.300 -0.102 0.000 2.331 427 W HA 0.340 4.999 4.660 -0.000 0.000 0.306 427 W C -0.152 176.331 176.519 -0.059 0.000 1.162 427 W CA -0.119 57.177 57.345 -0.082 0.000 1.232 427 W CB 0.594 29.994 29.460 -0.100 0.000 1.235 427 W HN 0.269 nan 8.180 nan 0.000 0.479 428 Q N 0.960 120.820 119.800 0.099 0.000 0.376 428 Q HA -0.209 4.131 4.340 -0.000 0.000 0.254 428 Q C -0.531 175.490 176.000 0.035 0.000 1.090 428 Q CA 0.483 56.336 55.803 0.083 0.000 0.314 428 Q CB -0.808 28.008 28.738 0.130 0.000 5.512 428 Q HN 0.707 nan 8.270 nan 0.000 0.296 429 E N -1.432 118.785 120.200 0.027 0.000 2.310 429 E HA 0.226 4.576 4.350 -0.000 0.000 0.264 429 E C -1.066 175.539 176.600 0.008 0.000 1.309 429 E CA 0.096 56.502 56.400 0.010 0.000 0.900 429 E CB 0.813 30.511 29.700 -0.004 0.000 1.496 429 E HN 0.562 nan 8.360 nan 0.000 0.433 430 V N 0.017 119.931 119.914 -0.000 0.000 5.889 430 V HA -0.231 3.888 4.120 -0.000 0.000 0.209 430 V C 0.243 176.339 176.094 0.003 0.000 0.681 430 V CA 1.816 64.115 62.300 -0.002 0.000 0.547 430 V CB -1.335 30.486 31.823 -0.003 0.000 0.309 430 V HN 0.686 nan 8.190 nan 0.000 0.471 431 G N 1.874 110.676 108.800 0.002 0.000 5.001 431 G HA2 0.466 4.426 3.960 -0.000 0.000 0.304 431 G HA3 0.466 4.426 3.960 -0.000 0.000 0.304 431 G C 0.363 175.265 174.900 0.004 0.000 1.400 431 G CA 0.073 45.178 45.100 0.009 0.000 1.029 431 G HN 0.514 nan 8.290 nan 0.000 0.584 432 K N 0.778 121.176 120.400 -0.004 0.000 2.404 432 K HA 0.319 4.639 4.320 -0.000 0.000 0.194 432 K C 1.946 178.560 176.600 0.023 0.000 1.023 432 K CA 0.633 56.911 56.287 -0.014 0.000 1.094 432 K CB 0.239 32.717 32.500 -0.036 0.000 0.841 432 K HN 0.197 nan 8.250 nan 0.000 0.523 433 A N 0.275 123.112 122.820 0.029 0.000 2.236 433 A HA 0.126 4.445 4.320 -0.000 0.000 0.214 433 A C 1.286 178.906 177.584 0.060 0.000 1.287 433 A CA 0.720 52.782 52.037 0.042 0.000 0.909 433 A CB -0.502 18.515 19.000 0.029 0.000 0.839 433 A HN 0.438 nan 8.150 nan 0.000 0.486 434 M N -4.993 114.657 119.600 0.084 0.000 1.869 434 M HA 0.265 4.744 4.480 -0.000 0.000 0.287 434 M C -0.050 176.368 176.300 0.196 0.000 1.017 434 M CA 0.162 55.522 55.300 0.100 0.000 1.077 434 M CB 0.752 33.390 32.600 0.063 0.000 1.989 434 M HN 0.330 nan 8.290 nan 0.000 0.694 435 Y N -0.397 119.907 120.300 0.006 0.000 2.592 435 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 435 Y C -1.123 174.782 175.900 0.008 0.000 1.129 435 Y CA 0.028 58.132 58.100 0.007 0.000 1.124 435 Y CB -0.862 37.601 38.460 0.006 0.000 2.786 435 Y HN 0.271 nan 8.280 nan 0.000 0.394 436 A N 1.672 124.661 122.820 0.281 0.000 2.306 436 A HA 0.781 5.101 4.320 -0.000 0.000 0.330 436 A C -2.719 174.976 177.584 0.185 0.000 1.146 436 A CA -0.852 51.265 52.037 0.134 0.000 0.827 436 A CB 0.829 19.845 19.000 0.026 0.000 1.178 436 A HN 0.384 nan 8.150 nan 0.000 0.490 437 P HA 0.368 nan 4.420 nan 0.000 0.294 437 P C -2.191 175.151 177.300 0.070 0.000 1.389 437 P CA -1.042 62.107 63.100 0.081 0.000 0.875 437 P CB 1.223 32.958 31.700 0.058 0.000 1.018 438 P HA 0.199 nan 4.420 nan 0.000 0.215 438 P C 0.700 178.025 177.300 0.042 0.000 1.144 438 P CA 0.490 63.623 63.100 0.055 0.000 0.874 438 P CB 0.355 32.087 31.700 0.053 0.000 0.796 439 I N 0.742 121.333 120.570 0.035 0.000 2.546 439 I HA 0.166 4.336 4.170 -0.000 0.000 0.275 439 I C 0.164 176.298 176.117 0.029 0.000 1.032 439 I CA 0.134 61.450 61.300 0.027 0.000 2.040 439 I CB -0.881 37.130 38.000 0.019 0.000 1.464 439 I HN -0.204 nan 8.210 nan 0.000 0.865 440 R N 1.767 122.288 120.500 0.035 0.000 2.680 440 R HA 0.326 4.665 4.340 -0.000 0.000 0.278 440 R C 0.744 177.069 176.300 0.041 0.000 1.582 440 R CA -0.272 55.850 56.100 0.037 0.000 1.177 440 R CB 1.689 32.014 30.300 0.042 0.000 1.232 440 R HN 0.478 nan 8.270 nan 0.000 0.528 441 G N 1.165 109.987 108.800 0.036 0.000 2.727 441 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.203 441 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.203 441 G C 0.321 175.235 174.900 0.022 0.000 1.117 441 G CA 0.271 45.387 45.100 0.027 0.000 0.817 441 G HN 0.360 nan 8.290 nan 0.000 0.553 442 Q N 0.194 120.009 119.800 0.024 0.000 2.214 442 Q HA 0.616 4.956 4.340 -0.000 0.000 0.251 442 Q C -0.607 175.409 176.000 0.026 0.000 0.936 442 Q CA -0.541 55.280 55.803 0.031 0.000 0.894 442 Q CB 1.296 30.055 28.738 0.035 0.000 1.252 442 Q HN 0.291 nan 8.270 nan 0.000 0.448 443 I N 1.272 121.861 120.570 0.031 0.000 3.449 443 I HA 0.598 4.768 4.170 -0.000 0.000 0.294 443 I C -0.451 175.680 176.117 0.023 0.000 1.163 443 I CA -1.392 59.920 61.300 0.019 0.000 1.010 443 I CB 1.324 39.331 38.000 0.011 0.000 1.307 443 I HN 0.602 nan 8.210 nan 0.000 0.518 444 R N 0.611 121.113 120.500 0.004 0.000 2.795 444 R HA 0.490 4.830 4.340 -0.000 0.000 0.275 444 R C -0.952 175.321 176.300 -0.045 0.000 0.981 444 R CA -0.907 55.189 56.100 -0.006 0.000 0.917 444 R CB 0.681 30.978 30.300 -0.006 0.000 1.202 444 R HN 0.798 nan 8.270 nan 0.000 0.469 445 c N 0.098 118.646 118.600 -0.088 0.000 2.884 445 c HA 0.235 4.805 4.570 -0.000 0.000 0.287 445 c C 0.319 174.299 174.090 -0.184 0.000 1.310 445 c CA -0.451 55.785 56.329 -0.156 0.000 1.725 445 c CB -1.275 41.101 42.510 -0.224 0.000 2.060 445 c HN 0.772 nan 8.230 nan 0.000 0.618 446 S N 2.564 118.194 115.700 -0.117 0.000 2.737 446 S HA 0.320 4.789 4.470 -0.000 0.000 0.315 446 S C 0.272 174.804 174.600 -0.113 0.000 1.236 446 S CA 0.331 58.470 58.200 -0.101 0.000 1.093 446 S CB -0.052 63.115 63.200 -0.054 0.000 0.832 446 S HN 0.819 nan 8.310 nan 0.000 0.507 447 S N 1.776 117.393 115.700 -0.138 0.000 2.819 447 S HA 0.568 5.038 4.470 -0.000 0.000 0.299 447 S C -1.354 173.183 174.600 -0.105 0.000 1.192 447 S CA -1.259 56.864 58.200 -0.128 0.000 0.847 447 S CB 0.926 64.019 63.200 -0.178 0.000 1.224 447 S HN 0.602 nan 8.310 nan 0.000 0.537 448 N N 0.763 119.412 118.700 -0.084 0.000 2.446 448 N HA 0.445 5.185 4.740 -0.000 0.000 0.265 448 N C -1.143 174.336 175.510 -0.050 0.000 0.975 448 N CA -0.292 52.725 53.050 -0.055 0.000 0.928 448 N CB 1.228 39.697 38.487 -0.032 0.000 1.160 448 N HN 0.567 nan 8.380 nan 0.000 0.495 449 I N 1.742 122.287 120.570 -0.041 0.000 2.363 449 I HA 0.045 4.215 4.170 -0.000 0.000 0.292 449 I C 1.440 177.566 176.117 0.015 0.000 1.075 449 I CA 0.101 61.391 61.300 -0.017 0.000 1.333 449 I CB 0.453 38.453 38.000 0.001 0.000 1.415 449 I HN 0.520 nan 8.210 nan 0.000 0.502 450 T N 1.062 115.623 114.554 0.012 0.000 3.132 450 T HA 0.526 4.876 4.350 -0.000 0.000 0.274 450 T C 0.348 175.053 174.700 0.008 0.000 1.011 450 T CA -0.201 61.906 62.100 0.011 0.000 0.899 450 T CB 0.376 69.251 68.868 0.013 0.000 1.089 450 T HN 0.768 nan 8.240 nan 0.000 0.543 451 G N 0.584 109.396 108.800 0.020 0.000 2.368 451 G HA2 0.528 4.488 3.960 -0.000 0.000 0.293 451 G HA3 0.528 4.488 3.960 -0.000 0.000 0.293 451 G C -2.555 172.369 174.900 0.040 0.000 1.467 451 G CA -0.919 44.188 45.100 0.012 0.000 0.804 451 G HN 0.280 nan 8.290 nan 0.000 0.535 452 L N -0.709 120.532 121.223 0.030 0.000 2.393 452 L HA 0.702 5.042 4.340 -0.000 0.000 0.260 452 L C -0.387 176.503 176.870 0.034 0.000 1.002 452 L CA -0.586 54.290 54.840 0.060 0.000 0.818 452 L CB 2.238 44.342 42.059 0.074 0.000 1.369 452 L HN 0.514 nan 8.230 nan 0.000 0.412 453 L N 3.150 124.395 121.223 0.035 0.000 2.313 453 L HA 0.661 5.001 4.340 -0.000 0.000 0.283 453 L C -0.916 175.967 176.870 0.022 0.000 1.013 453 L CA -0.387 54.465 54.840 0.020 0.000 0.816 453 L CB 1.327 43.384 42.059 -0.003 0.000 1.236 453 L HN 0.381 nan 8.230 nan 0.000 0.419 454 L N 2.446 123.704 121.223 0.058 0.000 2.333 454 L HA 0.755 5.095 4.340 -0.000 0.000 0.263 454 L C -0.308 176.639 176.870 0.128 0.000 1.014 454 L CA -0.579 54.325 54.840 0.107 0.000 0.820 454 L CB 2.707 44.879 42.059 0.188 0.000 1.352 454 L HN 0.592 nan 8.230 nan 0.000 0.421 455 T N -1.482 113.154 114.554 0.136 0.000 2.903 455 T HA 0.575 4.925 4.350 -0.000 0.000 0.299 455 T C -0.763 173.964 174.700 0.045 0.000 1.093 455 T CA -0.924 61.227 62.100 0.084 0.000 1.002 455 T CB 2.600 71.474 68.868 0.009 0.000 1.127 455 T HN 0.601 nan 8.240 nan 0.000 0.488 456 R N 0.703 121.156 120.500 -0.079 0.000 2.604 456 R HA 0.530 4.870 4.340 -0.000 0.000 0.287 456 R C -1.229 174.899 176.300 -0.287 0.000 0.970 456 R CA -0.570 55.297 56.100 -0.388 0.000 0.946 456 R CB 0.861 30.853 30.300 -0.513 0.000 1.127 456 R HN 0.648 nan 8.270 nan 0.000 0.473 457 D N 1.124 121.319 120.400 -0.342 0.000 2.313 457 D HA 0.333 4.973 4.640 -0.000 0.000 0.247 457 D C -0.250 175.932 176.300 -0.196 0.000 1.094 457 D CA 0.231 54.103 54.000 -0.213 0.000 0.925 457 D CB 1.761 42.452 40.800 -0.182 0.000 1.188 457 D HN 0.692 nan 8.370 nan 0.000 0.430 458 G N 0.011 108.734 108.800 -0.128 0.000 3.405 458 G HA2 0.557 4.517 3.960 -0.000 0.000 0.318 458 G HA3 0.557 4.517 3.960 -0.000 0.000 0.318 458 G C -0.165 174.691 174.900 -0.074 0.000 1.597 458 G CA -0.713 44.326 45.100 -0.101 0.000 1.022 458 G HN 0.477 nan 8.290 nan 0.000 0.506 459 G N 0.771 109.528 108.800 -0.073 0.000 2.473 459 G HA2 0.478 4.438 3.960 -0.000 0.000 0.321 459 G HA3 0.478 4.438 3.960 -0.000 0.000 0.321 459 G C 0.802 175.675 174.900 -0.045 0.000 1.200 459 G CA -0.617 44.452 45.100 -0.053 0.000 0.963 459 G HN 0.445 nan 8.290 nan 0.000 0.483 460 K N -0.043 120.336 120.400 -0.034 0.000 2.063 460 K HA -0.097 4.222 4.320 -0.000 0.000 0.208 460 K C 0.578 177.161 176.600 -0.029 0.000 1.048 460 K CA 1.567 57.837 56.287 -0.028 0.000 0.928 460 K CB 0.074 32.561 32.500 -0.021 0.000 0.713 460 K HN 0.342 nan 8.250 nan 0.000 0.442 461 D N 1.178 121.560 120.400 -0.030 0.000 2.767 461 D HA 0.083 4.723 4.640 -0.000 0.000 0.241 461 D C -0.797 175.482 176.300 -0.035 0.000 1.187 461 D CA 0.202 54.186 54.000 -0.028 0.000 0.999 461 D CB 0.399 41.185 40.800 -0.022 0.000 1.042 461 D HN 0.349 nan 8.370 nan 0.000 0.510 462 T N -1.155 113.373 114.554 -0.043 0.000 2.890 462 T HA 0.511 4.861 4.350 -0.000 0.000 0.295 462 T C -0.419 174.254 174.700 -0.045 0.000 0.993 462 T CA -1.048 61.020 62.100 -0.053 0.000 0.979 462 T CB 0.964 69.783 68.868 -0.082 0.000 0.967 462 T HN -0.192 nan 8.240 nan 0.000 0.441 463 N N 1.936 120.615 118.700 -0.036 0.000 2.443 463 N HA 0.569 5.309 4.740 -0.000 0.000 0.269 463 N C 1.301 176.799 175.510 -0.020 0.000 0.985 463 N CA 0.018 53.054 53.050 -0.024 0.000 0.921 463 N CB 1.371 39.847 38.487 -0.017 0.000 1.195 463 N HN 1.075 nan 8.380 nan 0.000 0.492 464 G N 0.880 109.672 108.800 -0.014 0.000 2.262 464 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.269 464 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.269 464 G C 0.387 175.279 174.900 -0.014 0.000 0.984 464 G CA 1.417 46.514 45.100 -0.004 0.000 0.649 464 G HN 0.677 nan 8.290 nan 0.000 0.548 465 T N 0.972 115.506 114.554 -0.033 0.000 2.771 465 T HA 0.552 4.902 4.350 -0.000 0.000 0.281 465 T C -0.831 173.813 174.700 -0.095 0.000 0.982 465 T CA -0.498 61.576 62.100 -0.043 0.000 0.978 465 T CB 1.006 69.854 68.868 -0.034 0.000 0.930 465 T HN 0.172 nan 8.240 nan 0.000 0.447 466 E N 4.412 124.545 120.200 -0.111 0.000 2.210 466 E HA 0.428 4.777 4.350 -0.000 0.000 0.266 466 E C -0.543 175.895 176.600 -0.270 0.000 0.883 466 E CA -0.519 55.728 56.400 -0.256 0.000 0.761 466 E CB 2.201 31.717 29.700 -0.306 0.000 1.156 466 E HN 0.629 nan 8.360 nan 0.000 0.412 467 I N 2.827 123.150 120.570 -0.411 0.000 2.412 467 I HA 0.404 4.574 4.170 -0.000 0.000 0.296 467 I C -0.505 175.308 176.117 -0.506 0.000 0.987 467 I CA -0.666 60.469 61.300 -0.276 0.000 1.180 467 I CB 0.739 38.652 38.000 -0.146 0.000 1.340 467 I HN 0.289 nan 8.210 nan 0.000 0.455 468 F N 4.427 124.370 119.950 -0.012 0.000 2.563 468 F HA 0.663 5.190 4.527 -0.000 0.000 0.316 468 F C 0.115 176.013 175.800 0.165 0.000 1.076 468 F CA -0.661 57.395 58.000 0.094 0.000 0.921 468 F CB 1.847 40.969 39.000 0.204 0.000 1.209 468 F HN 0.292 nan 8.300 nan 0.000 0.462 469 R N 1.550 122.184 120.500 0.222 0.000 2.855 469 R HA 0.452 4.792 4.340 -0.000 0.000 0.266 469 R C -2.337 173.897 176.300 -0.110 0.000 1.034 469 R CA -1.666 54.454 56.100 0.033 0.000 0.944 469 R CB 1.857 32.154 30.300 -0.005 0.000 1.219 469 R HN 0.254 nan 8.270 nan 0.000 0.474 470 P HA 0.139 nan 4.420 nan 0.000 0.267 470 P C -0.300 176.842 177.300 -0.263 0.000 1.289 470 P CA 0.216 62.932 63.100 -0.639 0.000 0.866 470 P CB 0.917 31.678 31.700 -1.566 0.000 1.309 471 G N -0.329 108.386 108.800 -0.142 0.000 2.609 471 G HA2 0.554 4.514 3.960 -0.000 0.000 0.308 471 G HA3 0.554 4.514 3.960 -0.000 0.000 0.308 471 G C -0.807 174.070 174.900 -0.038 0.000 1.369 471 G CA -0.817 44.244 45.100 -0.065 0.000 0.958 471 G HN 0.083 nan 8.290 nan 0.000 0.499 472 G N 0.399 109.182 108.800 -0.028 0.000 2.845 472 G HA2 0.727 4.687 3.960 -0.000 0.000 0.282 472 G HA3 0.727 4.687 3.960 -0.000 0.000 0.282 472 G C 0.427 175.310 174.900 -0.029 0.000 1.546 472 G CA 0.443 45.532 45.100 -0.018 0.000 1.089 472 G HN 1.842 nan 8.290 nan 0.000 0.558 473 G N 2.914 111.694 108.800 -0.033 0.000 2.542 473 G HA2 0.112 4.072 3.960 -0.000 0.000 0.235 473 G HA3 0.112 4.072 3.960 -0.000 0.000 0.235 473 G C -0.007 174.855 174.900 -0.064 0.000 1.286 473 G CA 0.515 45.589 45.100 -0.042 0.000 0.904 473 G HN 1.354 nan 8.290 nan 0.000 0.577 474 D N -1.763 118.581 120.400 -0.093 0.000 2.588 474 D HA 0.670 5.309 4.640 -0.000 0.000 0.268 474 D C 1.843 178.014 176.300 -0.214 0.000 1.176 474 D CA -0.659 53.263 54.000 -0.130 0.000 1.080 474 D CB 0.446 41.164 40.800 -0.137 0.000 1.186 474 D HN 0.360 nan 8.370 nan 0.000 0.619 475 M N -0.636 118.804 119.600 -0.266 0.000 2.394 475 M HA 0.007 4.486 4.480 -0.000 0.000 0.264 475 M C 1.858 177.651 176.300 -0.845 0.000 1.073 475 M CA 0.755 55.774 55.300 -0.469 0.000 1.111 475 M CB -0.322 32.121 32.600 -0.261 0.000 1.401 475 M HN 0.376 nan 8.290 nan 0.000 0.448 476 R N 0.609 120.755 120.500 -0.589 0.000 2.117 476 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 476 R C 1.486 177.547 176.300 -0.398 0.000 1.143 476 R CA 1.383 57.218 56.100 -0.442 0.000 0.968 476 R CB -0.450 29.720 30.300 -0.216 0.000 0.863 476 R HN 0.363 nan 8.270 nan 0.000 0.444 477 D N 0.134 120.338 120.400 -0.327 0.000 2.218 477 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 477 D C 1.383 177.526 176.300 -0.262 0.000 0.976 477 D CA 0.917 54.793 54.000 -0.206 0.000 0.853 477 D CB -0.238 40.490 40.800 -0.120 0.000 0.939 477 D HN 0.194 nan 8.370 nan 0.000 0.481 478 N N 0.421 118.814 118.700 -0.511 0.000 2.028 478 N HA -0.165 4.575 4.740 -0.000 0.000 0.194 478 N C 1.935 177.364 175.510 -0.135 0.000 1.050 478 N CA 1.003 53.774 53.050 -0.465 0.000 0.848 478 N CB -0.881 37.052 38.487 -0.923 0.000 1.038 478 N HN 0.479 nan 8.380 nan 0.000 0.423 479 W N 1.510 122.827 121.300 0.029 0.000 2.321 479 W HA -0.124 4.536 4.660 -0.000 0.000 0.306 479 W C 2.508 179.031 176.519 0.007 0.000 1.217 479 W CA 0.241 57.593 57.345 0.012 0.000 1.257 479 W CB -0.404 29.056 29.460 0.000 0.000 1.145 479 W HN 0.098 nan 8.180 nan 0.000 0.509 480 R N 1.573 122.155 120.500 0.136 0.000 2.139 480 R HA -0.237 4.103 4.340 -0.000 0.000 0.243 480 R C 2.340 178.673 176.300 0.055 0.000 1.145 480 R CA 2.177 58.301 56.100 0.039 0.000 0.976 480 R CB -0.533 29.720 30.300 -0.078 0.000 0.866 480 R HN 0.208 nan 8.270 nan 0.000 0.449 481 S N -0.683 115.044 115.700 0.045 0.000 2.481 481 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 481 S C 1.434 176.162 174.600 0.213 0.000 0.996 481 S CA 0.668 58.878 58.200 0.016 0.000 0.942 481 S CB 0.164 63.349 63.200 -0.024 0.000 0.768 481 S HN 0.349 nan 8.310 nan 0.000 0.520 482 E N 0.979 121.360 120.200 0.301 0.000 2.251 482 E HA 0.272 4.622 4.350 -0.000 0.000 0.194 482 E C 1.668 178.542 176.600 0.457 0.000 0.964 482 E CA 0.380 57.020 56.400 0.400 0.000 0.868 482 E CB -0.062 29.822 29.700 0.307 0.000 0.828 482 E HN 0.541 nan 8.360 nan 0.000 0.481 483 L N 1.240 122.664 121.223 0.334 0.000 2.592 483 L HA 0.037 4.377 4.340 -0.000 0.000 0.227 483 L C 2.146 179.194 176.870 0.296 0.000 1.127 483 L CA -0.022 54.989 54.840 0.285 0.000 0.884 483 L CB -0.472 41.650 42.059 0.106 0.000 1.065 483 L HN 0.176 nan 8.230 nan 0.000 0.457 484 Y N 1.259 121.633 120.300 0.123 0.000 2.193 484 Y HA -0.257 4.293 4.550 -0.000 0.000 0.285 484 Y C 2.098 178.057 175.900 0.098 0.000 1.166 484 Y CA 1.283 59.393 58.100 0.017 0.000 1.181 484 Y CB -0.724 37.670 38.460 -0.109 0.000 0.976 484 Y HN 0.183 nan 8.280 nan 0.000 0.520 485 K N -0.756 119.207 120.400 -0.729 0.000 2.476 485 K HA 0.145 4.465 4.320 -0.000 0.000 0.196 485 K C -1.154 175.103 176.600 -0.572 0.000 1.025 485 K CA -0.073 55.744 56.287 -0.783 0.000 1.138 485 K CB -0.305 31.528 32.500 -1.112 0.000 0.860 485 K HN 0.338 nan 8.250 nan 0.000 0.515 486 Y N 1.082 121.398 120.300 0.028 0.000 2.562 486 Y HA 0.476 5.026 4.550 -0.000 0.000 0.343 486 Y C -0.368 175.691 175.900 0.264 0.000 1.025 486 Y CA -1.123 57.081 58.100 0.173 0.000 1.082 486 Y CB 2.084 40.588 38.460 0.074 0.000 1.264 486 Y HN -0.140 nan 8.280 nan 0.000 0.478 487 K N 0.601 121.219 120.400 0.364 0.000 2.557 487 K HA 0.631 4.951 4.320 -0.000 0.000 0.261 487 K C -2.353 174.309 176.600 0.104 0.000 0.932 487 K CA -0.658 55.716 56.287 0.144 0.000 0.829 487 K CB 2.409 34.846 32.500 -0.106 0.000 1.358 487 K HN 0.543 nan 8.250 nan 0.000 0.430 488 V N 3.995 123.953 119.914 0.072 0.000 2.539 488 V HA 0.707 4.827 4.120 -0.000 0.000 0.292 488 V C -0.886 175.258 176.094 0.084 0.000 1.045 488 V CA -0.292 62.057 62.300 0.081 0.000 0.945 488 V CB 1.539 33.394 31.823 0.053 0.000 0.993 488 V HN 0.571 nan 8.190 nan 0.000 0.464 489 V N 5.784 125.783 119.914 0.143 0.000 3.225 489 V HA 0.476 4.596 4.120 -0.000 0.000 0.293 489 V C -0.719 175.502 176.094 0.211 0.000 1.405 489 V CA -0.950 61.437 62.300 0.145 0.000 1.038 489 V CB 2.465 34.309 31.823 0.035 0.000 1.123 489 V HN 0.944 nan 8.190 nan 0.000 0.447 490 K N 3.682 124.159 120.400 0.127 0.000 2.098 490 K HA 0.597 4.917 4.320 -0.000 0.000 0.261 490 K C -1.072 175.425 176.600 -0.171 0.000 0.987 490 K CA -0.643 55.566 56.287 -0.130 0.000 0.916 490 K CB 1.137 33.506 32.500 -0.218 0.000 1.039 490 K HN 0.528 nan 8.250 nan 0.000 0.455 491 I N 3.328 123.723 120.570 -0.292 0.000 2.493 491 I HA 0.349 4.518 4.170 -0.000 0.000 0.298 491 I C -0.038 175.973 176.117 -0.177 0.000 0.998 491 I CA -0.008 61.186 61.300 -0.177 0.000 1.137 491 I CB 1.199 39.117 38.000 -0.137 0.000 1.310 491 I HN 0.942 nan 8.210 nan 0.000 0.445 492 E N 0.000 120.134 120.200 -0.109 0.000 2.725 492 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 492 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 492 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440