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 1zkn_1_C DATA FIRST_RESID 83 DATA SEQUENCE GVKTEQEDVL AKELEDVNKW GLHVFRIAEL SGNRPLTVIM HTIFQERDLL DATA SEQUENCE KTFKIPVDTL ITYLMTLEDH YHADVAYHNN IHAADVVQST HVLLSTPALE DATA SEQUENCE AVFTDLEILA AIFASAIHDV DHPGVSNQFL INTNSELALM YNDSSVLENH DATA SEQUENCE HLAVGFKLLQ EENCDIFQNL TKKQRQSLRK MVIDIVLATD MSKHMNLLAD DATA SEQUENCE LKTMVETKKV TSSGVLLLDN YSDRIQVLQN MVHCADLSNP TKPLQLYRQW DATA SEQUENCE TDRIMEEFFR QGDRERERGM EISPMCDKHN ASVEKSQVGF IDYIVHPLWE DATA SEQUENCE TWADLVHPDA QDILDTLEDN REWYQSTIPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 83 G C 0.000 174.893 174.900 -0.011 0.000 0.946 83 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 84 V N 0.937 120.846 119.914 -0.008 0.000 3.503 84 V HA 0.651 4.768 4.120 -0.005 0.000 0.294 84 V C 1.129 177.219 176.094 -0.007 0.000 1.102 84 V CA -0.959 61.337 62.300 -0.007 0.000 0.979 84 V CB 1.583 33.403 31.823 -0.005 0.000 1.240 84 V HN 0.777 nan 8.190 nan 0.000 0.444 85 K N 1.687 122.083 120.400 -0.005 0.000 2.256 85 K HA 0.080 4.396 4.320 -0.005 0.000 0.213 85 K C -0.109 176.488 176.600 -0.004 0.000 1.182 85 K CA 0.645 56.930 56.287 -0.005 0.000 1.224 85 K CB -1.120 31.378 32.500 -0.003 0.000 1.197 85 K HN 0.943 nan 8.250 nan 0.000 0.223 86 T N -3.177 111.374 114.554 -0.005 0.000 2.590 86 T HA 0.113 4.460 4.350 -0.005 0.000 0.282 86 T C 0.889 175.586 174.700 -0.005 0.000 0.989 86 T CA -0.856 61.241 62.100 -0.005 0.000 1.091 86 T CB 1.018 69.882 68.868 -0.005 0.000 1.460 86 T HN 0.290 nan 8.240 nan 0.000 0.499 87 E N 0.396 120.593 120.200 -0.006 0.000 2.021 87 E HA -0.178 4.168 4.350 -0.005 0.000 0.189 87 E C 2.026 178.622 176.600 -0.006 0.000 0.980 87 E CA 1.401 57.798 56.400 -0.006 0.000 0.803 87 E CB -0.237 29.460 29.700 -0.006 0.000 0.766 87 E HN 0.673 nan 8.360 nan 0.000 0.449 88 Q N 1.202 120.998 119.800 -0.007 0.000 2.242 88 Q HA -0.269 4.068 4.340 -0.005 0.000 0.211 88 Q C 1.803 177.798 176.000 -0.009 0.000 0.992 88 Q CA 2.277 58.075 55.803 -0.008 0.000 0.889 88 Q CB -0.478 28.255 28.738 -0.009 0.000 0.913 88 Q HN 0.479 nan 8.270 nan 0.000 0.422 89 E N 0.503 120.697 120.200 -0.009 0.000 2.014 89 E HA -0.185 4.161 4.350 -0.005 0.000 0.190 89 E C 1.233 177.827 176.600 -0.010 0.000 0.980 89 E CA 0.965 57.359 56.400 -0.011 0.000 0.807 89 E CB -0.120 29.573 29.700 -0.012 0.000 0.770 89 E HN 0.340 nan 8.360 nan 0.000 0.451 90 D N 0.576 120.971 120.400 -0.007 0.000 2.157 90 D HA -0.208 4.429 4.640 -0.005 0.000 0.191 90 D C 2.068 178.366 176.300 -0.002 0.000 1.004 90 D CA 1.708 55.705 54.000 -0.005 0.000 0.854 90 D CB -0.435 40.363 40.800 -0.003 0.000 0.936 90 D HN 0.143 nan 8.370 nan 0.000 0.446 91 V N 0.837 120.750 119.914 -0.002 0.000 2.343 91 V HA -0.200 3.917 4.120 -0.005 0.000 0.247 91 V C 2.561 178.658 176.094 0.004 0.000 1.051 91 V CA 1.147 63.449 62.300 0.003 0.000 1.036 91 V CB -0.468 31.355 31.823 0.001 0.000 0.654 91 V HN 0.232 nan 8.190 nan 0.000 0.451 92 L N 0.055 121.276 121.223 -0.003 0.000 2.005 92 L HA -0.124 4.212 4.340 -0.005 0.000 0.207 92 L C 2.645 179.510 176.870 -0.009 0.000 1.072 92 L CA 1.831 56.667 54.840 -0.007 0.000 0.744 92 L CB -0.587 41.464 42.059 -0.014 0.000 0.895 92 L HN 0.354 nan 8.230 nan 0.000 0.433 93 A N -0.245 122.567 122.820 -0.013 0.000 1.978 93 A HA -0.283 4.033 4.320 -0.005 0.000 0.220 93 A C 2.183 179.762 177.584 -0.009 0.000 1.170 93 A CA 2.026 54.053 52.037 -0.016 0.000 0.636 93 A CB -0.432 18.558 19.000 -0.017 0.000 0.810 93 A HN 0.345 nan 8.150 nan 0.000 0.448 94 K N 0.029 120.428 120.400 -0.002 0.000 2.097 94 K HA -0.090 4.227 4.320 -0.005 0.000 0.205 94 K C 1.850 178.452 176.600 0.003 0.000 1.050 94 K CA 1.532 57.821 56.287 0.003 0.000 0.938 94 K CB -0.106 32.399 32.500 0.009 0.000 0.718 94 K HN 0.450 nan 8.250 nan 0.000 0.442 95 E N 0.265 120.470 120.200 0.008 0.000 2.107 95 E HA -0.080 4.267 4.350 -0.005 0.000 0.191 95 E C 1.869 178.461 176.600 -0.013 0.000 0.982 95 E CA 0.800 57.205 56.400 0.008 0.000 0.809 95 E CB -0.083 29.635 29.700 0.031 0.000 0.756 95 E HN 0.336 nan 8.360 nan 0.000 0.459 96 L N 0.993 122.208 121.223 -0.013 0.000 2.549 96 L HA -0.116 4.221 4.340 -0.005 0.000 0.230 96 L C 2.067 178.932 176.870 -0.009 0.000 1.162 96 L CA 0.645 55.475 54.840 -0.016 0.000 0.834 96 L CB -0.337 41.708 42.059 -0.023 0.000 0.947 96 L HN 0.086 nan 8.230 nan 0.000 0.452 97 E N 0.099 120.294 120.200 -0.008 0.000 2.204 97 E HA -0.178 4.168 4.350 -0.005 0.000 0.194 97 E C 0.959 177.560 176.600 0.001 0.000 0.989 97 E CA 0.797 57.197 56.400 -0.001 0.000 0.824 97 E CB 0.097 29.796 29.700 -0.002 0.000 0.756 97 E HN 0.490 nan 8.360 nan 0.000 0.477 98 D N 0.342 120.731 120.400 -0.019 0.000 2.340 98 D HA -0.053 4.584 4.640 -0.005 0.000 0.220 98 D C 1.667 177.972 176.300 0.009 0.000 1.039 98 D CA 0.081 54.065 54.000 -0.026 0.000 0.866 98 D CB 0.448 41.188 40.800 -0.101 0.000 0.913 98 D HN -0.000 nan 8.370 nan 0.000 0.523 99 V N 1.593 121.525 119.914 0.030 0.000 2.527 99 V HA -0.253 3.863 4.120 -0.005 0.000 0.255 99 V C 1.104 177.314 176.094 0.192 0.000 1.081 99 V CA 1.667 64.011 62.300 0.074 0.000 1.092 99 V CB -0.207 31.642 31.823 0.044 0.000 0.673 99 V HN 0.197 nan 8.190 nan 0.000 0.470 100 N N -0.109 118.693 118.700 0.171 0.000 2.270 100 N HA 0.145 4.882 4.740 -0.005 0.000 0.198 100 N C 0.059 175.632 175.510 0.105 0.000 1.117 100 N CA 0.189 53.344 53.050 0.175 0.000 0.845 100 N CB 0.375 38.951 38.487 0.149 0.000 0.980 100 N HN 0.575 nan 8.380 nan 0.000 0.486 101 K N -0.210 120.250 120.400 0.099 0.000 2.259 101 K HA 0.206 4.523 4.320 -0.005 0.000 0.252 101 K C -0.601 176.089 176.600 0.151 0.000 0.936 101 K CA -0.710 55.643 56.287 0.110 0.000 0.810 101 K CB 2.009 34.542 32.500 0.055 0.000 1.143 101 K HN 0.039 nan 8.250 nan 0.000 0.427 102 W N 1.887 123.169 121.300 -0.029 0.000 2.308 102 W HA 0.100 4.757 4.660 -0.006 0.000 0.324 102 W C 0.460 176.957 176.519 -0.037 0.000 1.387 102 W CA 1.477 58.801 57.345 -0.035 0.000 1.250 102 W CB 0.741 30.169 29.460 -0.053 0.000 1.257 102 W HN 0.972 nan 8.180 nan 0.000 0.554 103 G N 4.299 112.955 108.800 -0.239 0.000 2.135 103 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.183 103 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.183 103 G C -0.691 174.130 174.900 -0.132 0.000 1.004 103 G CA -0.327 44.693 45.100 -0.133 0.000 0.677 103 G HN 0.563 nan 8.290 nan 0.000 0.512 104 L N 1.331 122.461 121.223 -0.156 0.000 2.490 104 L HA 0.399 4.736 4.340 -0.005 0.000 0.274 104 L C 0.984 177.821 176.870 -0.054 0.000 1.201 104 L CA 0.051 54.803 54.840 -0.146 0.000 0.869 104 L CB -0.081 41.916 42.059 -0.105 0.000 1.123 104 L HN 0.342 nan 8.230 nan 0.000 0.484 105 H N 4.439 123.486 119.070 -0.039 0.000 3.220 105 H HA 0.025 4.578 4.556 -0.006 0.000 0.225 105 H C 1.308 176.597 175.328 -0.066 0.000 1.869 105 H CA -0.114 55.919 56.048 -0.025 0.000 1.428 105 H CB 0.369 30.125 29.762 -0.011 0.000 1.792 105 H HN 0.662 nan 8.280 nan 0.000 0.595 106 V N 1.419 121.307 119.914 -0.043 0.000 2.469 106 V HA -0.296 3.820 4.120 -0.005 0.000 0.251 106 V C 1.457 177.378 176.094 -0.287 0.000 1.064 106 V CA 1.794 63.971 62.300 -0.204 0.000 1.066 106 V CB -0.477 31.164 31.823 -0.304 0.000 0.667 106 V HN 0.535 nan 8.190 nan 0.000 0.461 107 F N -0.205 119.675 119.950 -0.116 0.000 2.206 107 F HA 0.002 4.526 4.527 -0.005 0.000 0.298 107 F C 2.604 178.336 175.800 -0.114 0.000 1.090 107 F CA 1.410 59.307 58.000 -0.172 0.000 1.323 107 F CB -0.618 38.222 39.000 -0.267 0.000 1.028 107 F HN 0.038 nan 8.300 nan 0.000 0.492 108 R N 0.832 121.381 120.500 0.082 0.000 2.073 108 R HA -0.093 4.244 4.340 -0.005 0.000 0.234 108 R C 2.259 178.567 176.300 0.013 0.000 1.134 108 R CA 1.310 57.428 56.100 0.031 0.000 0.952 108 R CB -1.003 29.318 30.300 0.035 0.000 0.850 108 R HN 0.302 nan 8.270 nan 0.000 0.433 109 I N 0.397 120.969 120.570 0.003 0.000 2.286 109 I HA -0.270 3.897 4.170 -0.005 0.000 0.248 109 I C 2.416 178.513 176.117 -0.034 0.000 1.115 109 I CA 1.291 62.579 61.300 -0.020 0.000 1.392 109 I CB -0.469 37.509 38.000 -0.036 0.000 1.065 109 I HN 0.105 nan 8.210 nan 0.000 0.418 110 A N 0.816 123.607 122.820 -0.049 0.000 1.883 110 A HA -0.240 4.077 4.320 -0.005 0.000 0.217 110 A C 2.209 179.779 177.584 -0.023 0.000 1.186 110 A CA 1.857 53.866 52.037 -0.047 0.000 0.624 110 A CB -0.602 18.365 19.000 -0.056 0.000 0.822 110 A HN 0.465 nan 8.150 nan 0.000 0.444 111 E N -0.114 120.081 120.200 -0.009 0.000 2.031 111 E HA -0.146 4.201 4.350 -0.005 0.000 0.193 111 E C 1.990 178.582 176.600 -0.014 0.000 0.994 111 E CA 1.264 57.658 56.400 -0.010 0.000 0.800 111 E CB -0.365 29.329 29.700 -0.010 0.000 0.752 111 E HN 0.606 nan 8.360 nan 0.000 0.447 112 L N 1.200 122.416 121.223 -0.013 0.000 2.131 112 L HA -0.143 4.194 4.340 -0.005 0.000 0.210 112 L C 2.431 179.292 176.870 -0.016 0.000 1.092 112 L CA 1.242 56.074 54.840 -0.013 0.000 0.759 112 L CB -0.430 41.623 42.059 -0.009 0.000 0.903 112 L HN 0.174 nan 8.230 nan 0.000 0.435 113 S N -0.657 115.032 115.700 -0.019 0.000 2.631 113 S HA 0.192 4.658 4.470 -0.005 0.000 0.217 113 S C 1.322 175.911 174.600 -0.019 0.000 0.958 113 S CA 0.183 58.371 58.200 -0.021 0.000 0.920 113 S CB 0.134 63.318 63.200 -0.027 0.000 0.776 113 S HN 0.509 nan 8.310 nan 0.000 0.517 114 G N 2.043 110.833 108.800 -0.017 0.000 2.298 114 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.287 114 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.287 114 G C 0.169 175.059 174.900 -0.017 0.000 1.075 114 G CA 0.070 45.161 45.100 -0.015 0.000 0.960 114 G HN 1.025 nan 8.290 nan 0.000 0.502 115 N N -1.317 117.371 118.700 -0.020 0.000 2.756 115 N HA -0.193 4.543 4.740 -0.005 0.000 0.248 115 N C 0.741 176.233 175.510 -0.030 0.000 1.062 115 N CA 1.594 54.631 53.050 -0.023 0.000 0.696 115 N CB -0.452 38.028 38.487 -0.013 0.000 0.946 115 N HN 0.738 nan 8.380 nan 0.000 0.548 116 R N -0.373 120.105 120.500 -0.036 0.000 2.734 116 R HA 0.194 4.531 4.340 -0.005 0.000 0.395 116 R C -1.837 174.431 176.300 -0.054 0.000 1.096 116 R CA -0.731 55.344 56.100 -0.041 0.000 1.071 116 R CB 0.842 31.125 30.300 -0.028 0.000 1.348 116 R HN 0.342 nan 8.270 nan 0.000 0.600 117 P HA -0.158 nan 4.420 nan 0.000 0.217 117 P C 1.383 178.625 177.300 -0.097 0.000 1.150 117 P CA 0.670 63.717 63.100 -0.088 0.000 0.832 117 P CB 0.383 32.012 31.700 -0.118 0.000 0.787 118 L N 0.186 121.336 121.223 -0.121 0.000 2.056 118 L HA -0.072 4.265 4.340 -0.005 0.000 0.207 118 L C 2.277 179.097 176.870 -0.083 0.000 1.078 118 L CA 2.253 57.015 54.840 -0.131 0.000 0.749 118 L CB -1.742 40.203 42.059 -0.189 0.000 0.901 118 L HN -0.083 nan 8.230 nan 0.000 0.433 119 T N -0.692 113.822 114.554 -0.067 0.000 2.708 119 T HA -0.159 4.187 4.350 -0.005 0.000 0.266 119 T C 1.937 176.640 174.700 0.004 0.000 1.037 119 T CA 2.010 64.086 62.100 -0.041 0.000 1.146 119 T CB -0.555 68.294 68.868 -0.031 0.000 0.865 119 T HN 0.401 nan 8.240 nan 0.000 0.435 120 V N 0.183 120.095 119.914 -0.003 0.000 2.379 120 V HA -0.008 4.109 4.120 -0.005 0.000 0.245 120 V C 2.262 178.362 176.094 0.010 0.000 1.044 120 V CA 1.263 63.568 62.300 0.008 0.000 1.036 120 V CB -1.012 30.797 31.823 -0.022 0.000 0.664 120 V HN 0.462 nan 8.190 nan 0.000 0.453 121 I N -0.607 119.954 120.570 -0.015 0.000 2.252 121 I HA -0.161 4.005 4.170 -0.005 0.000 0.245 121 I C 2.903 179.033 176.117 0.022 0.000 1.102 121 I CA 1.784 63.075 61.300 -0.015 0.000 1.385 121 I CB -0.328 37.645 38.000 -0.045 0.000 1.064 121 I HN 0.270 nan 8.210 nan 0.000 0.414 122 M N -0.270 119.346 119.600 0.026 0.000 2.086 122 M HA -0.228 4.248 4.480 -0.005 0.000 0.261 122 M C 2.499 178.879 176.300 0.133 0.000 1.067 122 M CA 1.781 57.123 55.300 0.070 0.000 1.116 122 M CB -1.382 31.192 32.600 -0.044 0.000 1.348 122 M HN 0.304 nan 8.290 nan 0.000 0.407 123 H N 0.487 119.528 119.070 -0.049 0.000 2.319 123 H HA -0.089 4.464 4.556 -0.005 0.000 0.299 123 H C 1.714 177.083 175.328 0.068 0.000 1.092 123 H CA 2.213 58.248 56.048 -0.023 0.000 1.302 123 H CB -0.354 29.383 29.762 -0.041 0.000 1.373 123 H HN 0.277 nan 8.280 nan 0.000 0.497 124 T N 1.266 115.915 114.554 0.159 0.000 2.684 124 T HA -0.114 4.233 4.350 -0.005 0.000 0.267 124 T C 2.433 177.175 174.700 0.071 0.000 1.036 124 T CA 1.645 63.777 62.100 0.054 0.000 1.148 124 T CB -0.313 68.549 68.868 -0.011 0.000 0.863 124 T HN 0.286 nan 8.240 nan 0.000 0.436 125 I N -0.070 120.527 120.570 0.044 0.000 2.361 125 I HA -0.114 4.053 4.170 -0.005 0.000 0.251 125 I C 2.002 178.169 176.117 0.083 0.000 1.133 125 I CA 1.174 62.419 61.300 -0.093 0.000 1.413 125 I CB -0.360 37.526 38.000 -0.188 0.000 1.073 125 I HN 0.122 nan 8.210 nan 0.000 0.424 126 F N 1.191 121.160 119.950 0.031 0.000 2.186 126 F HA -0.191 4.333 4.527 -0.006 0.000 0.299 126 F C 2.644 178.504 175.800 0.101 0.000 1.090 126 F CA 1.409 59.457 58.000 0.081 0.000 1.307 126 F CB -0.534 38.513 39.000 0.078 0.000 1.019 126 F HN 0.094 nan 8.300 nan 0.000 0.489 127 Q N -0.567 119.408 119.800 0.291 0.000 2.049 127 Q HA -0.207 4.130 4.340 -0.005 0.000 0.198 127 Q C 2.070 178.135 176.000 0.108 0.000 0.971 127 Q CA 1.423 57.340 55.803 0.190 0.000 0.833 127 Q CB -0.334 28.499 28.738 0.159 0.000 0.896 127 Q HN 0.223 nan 8.270 nan 0.000 0.434 128 E N 1.378 121.626 120.200 0.080 0.000 2.114 128 E HA -0.194 4.153 4.350 -0.005 0.000 0.199 128 E C 1.392 178.034 176.600 0.071 0.000 1.008 128 E CA 1.466 57.901 56.400 0.059 0.000 0.810 128 E CB 0.087 29.799 29.700 0.021 0.000 0.739 128 E HN 0.153 nan 8.360 nan 0.000 0.456 129 R N -0.286 120.245 120.500 0.052 0.000 2.317 129 R HA 0.053 4.390 4.340 -0.005 0.000 0.208 129 R C 0.041 176.363 176.300 0.036 0.000 0.914 129 R CA 0.620 56.749 56.100 0.049 0.000 1.060 129 R CB 0.214 30.526 30.300 0.019 0.000 1.015 129 R HN 0.096 nan 8.270 nan 0.000 0.498 130 D N 0.159 120.590 120.400 0.052 0.000 2.837 130 D HA -0.178 4.459 4.640 -0.005 0.000 0.230 130 D C 0.462 176.793 176.300 0.053 0.000 1.152 130 D CA 0.441 54.473 54.000 0.054 0.000 0.736 130 D CB -1.009 39.809 40.800 0.030 0.000 1.084 130 D HN 0.251 nan 8.370 nan 0.000 0.429 131 L N -0.765 120.495 121.223 0.062 0.000 2.217 131 L HA -0.091 4.246 4.340 -0.005 0.000 0.211 131 L C 2.336 179.364 176.870 0.263 0.000 1.107 131 L CA 0.486 55.401 54.840 0.126 0.000 0.783 131 L CB -0.243 41.689 42.059 -0.213 0.000 0.919 131 L HN 0.192 nan 8.230 nan 0.000 0.442 132 L N 0.047 121.418 121.223 0.247 0.000 2.017 132 L HA -0.218 4.119 4.340 -0.005 0.000 0.208 132 L C 2.614 179.572 176.870 0.146 0.000 1.073 132 L CA 1.714 56.689 54.840 0.226 0.000 0.745 132 L CB -0.657 41.512 42.059 0.183 0.000 0.894 132 L HN 0.166 nan 8.230 nan 0.000 0.432 133 K N -0.668 119.787 120.400 0.092 0.000 1.984 133 K HA -0.164 4.152 4.320 -0.005 0.000 0.209 133 K C 2.099 178.687 176.600 -0.021 0.000 1.046 133 K CA 1.918 58.227 56.287 0.036 0.000 0.934 133 K CB -0.269 32.243 32.500 0.019 0.000 0.717 133 K HN 0.188 nan 8.250 nan 0.000 0.438 134 T N 0.414 114.911 114.554 -0.095 0.000 2.685 134 T HA -0.173 4.174 4.350 -0.005 0.000 0.268 134 T C 1.061 175.473 174.700 -0.481 0.000 1.034 134 T CA 1.697 63.595 62.100 -0.337 0.000 1.149 134 T CB -0.227 68.326 68.868 -0.525 0.000 0.860 134 T HN 0.206 nan 8.240 nan 0.000 0.449 135 F N 0.603 120.581 119.950 0.046 0.000 2.639 135 F HA 0.400 4.924 4.527 -0.004 0.000 0.302 135 F C 0.720 176.556 175.800 0.059 0.000 1.097 135 F CA -0.686 57.350 58.000 0.060 0.000 1.294 135 F CB -0.181 38.875 39.000 0.093 0.000 1.027 135 F HN -0.105 nan 8.300 nan 0.000 0.550 136 K N 1.367 121.855 120.400 0.146 0.000 3.419 136 K HA -0.203 4.114 4.320 -0.005 0.000 0.272 136 K C -0.577 176.092 176.600 0.115 0.000 0.973 136 K CA 0.330 56.679 56.287 0.104 0.000 0.749 136 K CB -1.717 30.829 32.500 0.077 0.000 1.403 136 K HN 0.337 nan 8.250 nan 0.000 0.456 137 I N 2.473 123.120 120.570 0.129 0.000 2.291 137 I HA 0.169 4.335 4.170 -0.005 0.000 0.290 137 I C -1.584 174.556 176.117 0.039 0.000 1.050 137 I CA -2.303 59.045 61.300 0.082 0.000 1.245 137 I CB 0.661 38.730 38.000 0.115 0.000 1.405 137 I HN -0.009 nan 8.210 nan 0.000 0.478 138 P HA -0.056 nan 4.420 nan 0.000 0.265 138 P C 0.950 178.240 177.300 -0.018 0.000 1.193 138 P CA 0.131 63.235 63.100 0.007 0.000 0.765 138 P CB 1.549 33.250 31.700 0.003 0.000 0.823 139 V N 3.298 123.208 119.914 -0.007 0.000 2.282 139 V HA -0.278 3.838 4.120 -0.005 0.000 0.249 139 V C 2.044 178.105 176.094 -0.056 0.000 1.057 139 V CA 2.845 65.124 62.300 -0.036 0.000 1.032 139 V CB -0.968 30.875 31.823 0.033 0.000 0.645 139 V HN 0.679 nan 8.190 nan 0.000 0.447 140 D N -1.392 118.996 120.400 -0.020 0.000 2.144 140 D HA -0.183 4.453 4.640 -0.005 0.000 0.199 140 D C 1.948 178.230 176.300 -0.029 0.000 0.984 140 D CA 2.019 56.009 54.000 -0.016 0.000 0.834 140 D CB -0.984 39.816 40.800 -0.000 0.000 0.955 140 D HN 0.498 nan 8.370 nan 0.000 0.465 141 T N 0.788 115.320 114.554 -0.037 0.000 2.821 141 T HA -0.082 4.265 4.350 -0.005 0.000 0.267 141 T C 1.871 176.534 174.700 -0.061 0.000 1.046 141 T CA 0.890 62.966 62.100 -0.041 0.000 1.139 141 T CB -0.311 68.525 68.868 -0.053 0.000 0.871 141 T HN 0.075 nan 8.240 nan 0.000 0.454 142 L N 1.109 122.262 121.223 -0.117 0.000 2.027 142 L HA 0.095 4.431 4.340 -0.005 0.000 0.206 142 L C 2.138 178.912 176.870 -0.161 0.000 1.074 142 L CA 1.523 56.248 54.840 -0.191 0.000 0.745 142 L CB -0.613 41.257 42.059 -0.315 0.000 0.898 142 L HN 0.250 nan 8.230 nan 0.000 0.433 143 I N -1.097 119.381 120.570 -0.153 0.000 2.226 143 I HA -0.288 3.879 4.170 -0.005 0.000 0.245 143 I C 2.181 178.269 176.117 -0.048 0.000 1.100 143 I CA 1.598 62.841 61.300 -0.095 0.000 1.374 143 I CB -0.715 37.263 38.000 -0.037 0.000 1.057 143 I HN 0.288 nan 8.210 nan 0.000 0.413 144 T N 0.012 114.551 114.554 -0.024 0.000 2.708 144 T HA -0.251 4.096 4.350 -0.005 0.000 0.266 144 T C 1.795 176.495 174.700 0.001 0.000 1.037 144 T CA 1.575 63.672 62.100 -0.005 0.000 1.146 144 T CB -0.482 68.392 68.868 0.010 0.000 0.865 144 T HN 0.351 nan 8.240 nan 0.000 0.435 145 Y N 1.829 122.075 120.300 -0.089 0.000 2.145 145 Y HA -0.071 4.475 4.550 -0.007 0.000 0.286 145 Y C 2.023 177.879 175.900 -0.074 0.000 1.145 145 Y CA 1.073 59.122 58.100 -0.085 0.000 1.148 145 Y CB -0.577 37.807 38.460 -0.127 0.000 0.981 145 Y HN 0.111 nan 8.280 nan 0.000 0.507 146 L N -0.497 120.654 121.223 -0.119 0.000 2.012 146 L HA -0.316 4.021 4.340 -0.005 0.000 0.210 146 L C 2.564 179.328 176.870 -0.176 0.000 1.073 146 L CA 1.972 56.704 54.840 -0.179 0.000 0.748 146 L CB -0.608 41.379 42.059 -0.119 0.000 0.891 146 L HN 0.338 nan 8.230 nan 0.000 0.431 147 M N -1.150 118.382 119.600 -0.113 0.000 2.159 147 M HA -0.169 4.307 4.480 -0.005 0.000 0.263 147 M C 2.283 178.543 176.300 -0.066 0.000 1.063 147 M CA 1.815 57.073 55.300 -0.069 0.000 1.110 147 M CB -0.753 31.823 32.600 -0.039 0.000 1.374 147 M HN 0.253 nan 8.290 nan 0.000 0.411 148 T N 1.436 115.925 114.554 -0.110 0.000 2.674 148 T HA -0.149 4.198 4.350 -0.005 0.000 0.265 148 T C 1.736 176.408 174.700 -0.047 0.000 1.039 148 T CA 1.361 63.425 62.100 -0.060 0.000 1.150 148 T CB -0.387 68.405 68.868 -0.127 0.000 0.864 148 T HN 0.251 nan 8.240 nan 0.000 0.427 149 L N 1.405 122.432 121.223 -0.326 0.000 2.012 149 L HA -0.075 4.261 4.340 -0.005 0.000 0.210 149 L C 2.451 179.355 176.870 0.056 0.000 1.073 149 L CA 2.074 56.751 54.840 -0.271 0.000 0.748 149 L CB -0.695 41.065 42.059 -0.500 0.000 0.891 149 L HN 0.293 nan 8.230 nan 0.000 0.431 150 E N -0.890 119.332 120.200 0.037 0.000 2.110 150 E HA -0.260 4.087 4.350 -0.005 0.000 0.193 150 E C 1.669 178.361 176.600 0.153 0.000 0.988 150 E CA 1.444 57.917 56.400 0.122 0.000 0.804 150 E CB -0.078 29.619 29.700 -0.004 0.000 0.745 150 E HN 0.547 nan 8.360 nan 0.000 0.458 151 D N -0.537 119.915 120.400 0.087 0.000 2.218 151 D HA -0.128 4.509 4.640 -0.005 0.000 0.204 151 D C 0.957 177.227 176.300 -0.049 0.000 0.976 151 D CA 0.990 55.001 54.000 0.018 0.000 0.853 151 D CB -0.143 40.648 40.800 -0.015 0.000 0.939 151 D HN 0.373 nan 8.370 nan 0.000 0.481 152 H N -1.825 117.250 119.070 0.009 0.000 2.526 152 H HA 0.151 4.703 4.556 -0.006 0.000 0.274 152 H C -0.380 174.949 175.328 0.002 0.000 0.999 152 H CA -0.024 56.013 56.048 -0.018 0.000 1.157 152 H CB -0.128 29.581 29.762 -0.088 0.000 1.407 152 H HN 0.110 nan 8.280 nan 0.000 0.568 153 Y N 0.617 121.008 120.300 0.150 0.000 2.310 153 Y HA 0.151 4.699 4.550 -0.003 0.000 0.326 153 Y C 0.542 176.588 175.900 0.244 0.000 1.151 153 Y CA -0.559 57.647 58.100 0.175 0.000 1.195 153 Y CB 0.637 39.132 38.460 0.057 0.000 1.210 153 Y HN 0.247 nan 8.280 nan 0.000 0.483 154 H N 2.463 121.633 119.070 0.168 0.000 2.742 154 H HA 0.207 4.760 4.556 -0.006 0.000 0.302 154 H C 0.439 175.830 175.328 0.106 0.000 1.069 154 H CA -0.029 56.085 56.048 0.110 0.000 1.446 154 H CB 1.366 31.193 29.762 0.108 0.000 1.462 154 H HN 0.963 nan 8.280 nan 0.000 0.499 155 A N 3.488 126.404 122.820 0.161 0.000 2.015 155 A HA -0.173 4.144 4.320 -0.005 0.000 0.219 155 A C 1.807 179.451 177.584 0.100 0.000 1.163 155 A CA 1.380 53.478 52.037 0.103 0.000 0.646 155 A CB -0.122 18.907 19.000 0.049 0.000 0.806 155 A HN 0.858 nan 8.150 nan 0.000 0.448 156 D N -0.543 119.928 120.400 0.118 0.000 2.349 156 D HA 0.046 4.682 4.640 -0.005 0.000 0.224 156 D C -0.038 176.336 176.300 0.123 0.000 1.029 156 D CA 0.172 54.234 54.000 0.103 0.000 0.879 156 D CB -0.176 40.679 40.800 0.091 0.000 0.906 156 D HN 0.149 nan 8.370 nan 0.000 0.528 157 V N 1.515 121.522 119.914 0.154 0.000 2.364 157 V HA 0.354 4.471 4.120 -0.005 0.000 0.272 157 V C 1.532 177.693 176.094 0.110 0.000 1.036 157 V CA -0.283 62.101 62.300 0.140 0.000 0.880 157 V CB 1.013 32.931 31.823 0.158 0.000 0.991 157 V HN 0.181 nan 8.190 nan 0.000 0.460 158 A N 4.388 127.265 122.820 0.095 0.000 1.883 158 A HA -0.214 4.103 4.320 -0.005 0.000 0.217 158 A C 1.828 179.476 177.584 0.106 0.000 1.186 158 A CA 2.203 54.289 52.037 0.083 0.000 0.624 158 A CB -0.427 18.610 19.000 0.062 0.000 0.822 158 A HN 0.910 nan 8.150 nan 0.000 0.444 159 Y N -1.006 119.262 120.300 -0.053 0.000 2.351 159 Y HA 0.177 4.724 4.550 -0.006 0.000 0.291 159 Y C 0.899 176.640 175.900 -0.265 0.000 1.153 159 Y CA 0.707 58.713 58.100 -0.157 0.000 1.193 159 Y CB 0.120 38.339 38.460 -0.402 0.000 1.187 159 Y HN 0.391 nan 8.280 nan 0.000 0.524 160 H N 1.934 120.953 119.070 -0.085 0.000 3.220 160 H HA 0.172 4.725 4.556 -0.004 0.000 0.225 160 H C -0.704 174.625 175.328 0.001 0.000 1.869 160 H CA -0.111 55.807 56.048 -0.217 0.000 1.428 160 H CB -0.946 28.435 29.762 -0.635 0.000 1.792 160 H HN 0.412 nan 8.280 nan 0.000 0.595 161 N N -0.761 117.992 118.700 0.089 0.000 3.100 161 N HA 0.039 4.776 4.740 -0.005 0.000 0.344 161 N C 1.037 176.451 175.510 -0.160 0.000 1.413 161 N CA -0.943 52.200 53.050 0.154 0.000 0.752 161 N CB 0.304 38.850 38.487 0.099 0.000 1.519 161 N HN 0.122 nan 8.380 nan 0.000 0.620 162 N N 0.118 118.668 118.700 -0.250 0.000 2.289 162 N HA -0.116 4.620 4.740 -0.005 0.000 0.184 162 N C 1.170 176.460 175.510 -0.367 0.000 1.016 162 N CA 1.141 53.860 53.050 -0.552 0.000 0.872 162 N CB -0.467 37.870 38.487 -0.250 0.000 0.973 162 N HN 0.660 nan 8.380 nan 0.000 0.433 163 I N 0.485 120.945 120.570 -0.184 0.000 2.286 163 I HA -0.216 3.951 4.170 -0.005 0.000 0.245 163 I C 2.636 178.708 176.117 -0.074 0.000 1.104 163 I CA 1.344 62.567 61.300 -0.128 0.000 1.397 163 I CB -0.568 37.377 38.000 -0.091 0.000 1.072 163 I HN 0.171 nan 8.210 nan 0.000 0.417 164 H N 1.674 120.626 119.070 -0.197 0.000 2.352 164 H HA -0.132 4.420 4.556 -0.006 0.000 0.299 164 H C 2.141 177.263 175.328 -0.342 0.000 1.097 164 H CA 1.785 57.563 56.048 -0.451 0.000 1.311 164 H CB -0.050 29.313 29.762 -0.664 0.000 1.377 164 H HN 0.273 nan 8.280 nan 0.000 0.504 165 A N 0.946 123.459 122.820 -0.511 0.000 1.902 165 A HA -0.057 4.260 4.320 -0.005 0.000 0.217 165 A C 2.659 180.032 177.584 -0.352 0.000 1.181 165 A CA 1.826 53.568 52.037 -0.491 0.000 0.623 165 A CB -1.401 17.121 19.000 -0.797 0.000 0.818 165 A HN 0.648 nan 8.150 nan 0.000 0.443 166 A N -0.166 122.462 122.820 -0.320 0.000 1.933 166 A HA -0.181 4.136 4.320 -0.005 0.000 0.218 166 A C 1.841 179.304 177.584 -0.202 0.000 1.175 166 A CA 2.173 54.081 52.037 -0.215 0.000 0.628 166 A CB -0.649 18.238 19.000 -0.188 0.000 0.814 166 A HN 0.560 nan 8.150 nan 0.000 0.444 167 D N -0.455 119.793 120.400 -0.252 0.000 2.097 167 D HA -0.118 4.519 4.640 -0.005 0.000 0.197 167 D C 1.792 177.911 176.300 -0.303 0.000 0.984 167 D CA 1.614 55.459 54.000 -0.259 0.000 0.826 167 D CB -0.127 40.510 40.800 -0.271 0.000 0.973 167 D HN 0.132 nan 8.370 nan 0.000 0.460 168 V N -0.088 119.590 119.914 -0.393 0.000 2.407 168 V HA -0.196 3.921 4.120 -0.005 0.000 0.248 168 V C 2.606 178.589 176.094 -0.185 0.000 1.055 168 V CA 1.194 63.296 62.300 -0.331 0.000 1.049 168 V CB -0.350 31.209 31.823 -0.439 0.000 0.662 168 V HN 0.154 nan 8.190 nan 0.000 0.455 169 V N -0.359 119.470 119.914 -0.142 0.000 2.261 169 V HA -0.280 3.837 4.120 -0.005 0.000 0.246 169 V C 2.530 178.635 176.094 0.017 0.000 1.047 169 V CA 2.249 64.524 62.300 -0.042 0.000 1.015 169 V CB -0.633 31.175 31.823 -0.026 0.000 0.642 169 V HN 0.540 nan 8.190 nan 0.000 0.446 170 Q N -0.078 119.711 119.800 -0.018 0.000 2.124 170 Q HA -0.180 4.157 4.340 -0.005 0.000 0.202 170 Q C 2.381 178.427 176.000 0.076 0.000 0.977 170 Q CA 2.181 58.013 55.803 0.048 0.000 0.850 170 Q CB -0.167 28.554 28.738 -0.028 0.000 0.901 170 Q HN 0.652 nan 8.270 nan 0.000 0.429 171 S N -0.132 115.543 115.700 -0.042 0.000 2.383 171 S HA -0.087 4.379 4.470 -0.005 0.000 0.227 171 S C 1.958 176.690 174.600 0.219 0.000 1.026 171 S CA 1.532 59.743 58.200 0.018 0.000 0.981 171 S CB -0.295 62.798 63.200 -0.178 0.000 0.818 171 S HN 0.447 nan 8.310 nan 0.000 0.472 172 T N 0.734 115.344 114.554 0.094 0.000 2.777 172 T HA -0.133 4.214 4.350 -0.005 0.000 0.266 172 T C 1.736 176.510 174.700 0.123 0.000 1.040 172 T CA 1.689 63.832 62.100 0.071 0.000 1.141 172 T CB -0.429 68.444 68.868 0.008 0.000 0.868 172 T HN 0.619 nan 8.240 nan 0.000 0.444 173 H N 0.995 120.108 119.070 0.072 0.000 2.387 173 H HA -0.015 4.537 4.556 -0.005 0.000 0.299 173 H C 1.920 177.320 175.328 0.120 0.000 1.099 173 H CA 1.417 57.514 56.048 0.082 0.000 1.315 173 H CB -0.606 29.200 29.762 0.073 0.000 1.380 173 H HN 0.154 nan 8.280 nan 0.000 0.513 174 V N 0.557 120.435 119.914 -0.060 0.000 2.379 174 V HA -0.180 3.936 4.120 -0.005 0.000 0.245 174 V C 2.700 178.821 176.094 0.044 0.000 1.044 174 V CA 1.621 63.898 62.300 -0.038 0.000 1.036 174 V CB -0.533 31.461 31.823 0.285 0.000 0.664 174 V HN 0.409 nan 8.190 nan 0.000 0.453 175 L N -0.716 120.585 121.223 0.131 0.000 2.131 175 L HA -0.151 4.185 4.340 -0.005 0.000 0.210 175 L C 2.319 179.281 176.870 0.154 0.000 1.092 175 L CA 1.248 56.164 54.840 0.127 0.000 0.759 175 L CB -0.460 41.627 42.059 0.046 0.000 0.903 175 L HN 0.311 nan 8.230 nan 0.000 0.435 176 L N -1.044 120.239 121.223 0.101 0.000 2.201 176 L HA -0.143 4.193 4.340 -0.005 0.000 0.212 176 L C 2.164 179.102 176.870 0.113 0.000 1.105 176 L CA 0.779 55.698 54.840 0.132 0.000 0.775 176 L CB -0.192 41.929 42.059 0.104 0.000 0.913 176 L HN 0.161 nan 8.230 nan 0.000 0.440 177 S N -1.691 114.027 115.700 0.031 0.000 2.575 177 S HA -0.012 4.455 4.470 -0.005 0.000 0.215 177 S C 0.904 175.526 174.600 0.036 0.000 0.966 177 S CA -0.019 58.191 58.200 0.015 0.000 0.911 177 S CB -0.104 63.059 63.200 -0.062 0.000 0.780 177 S HN 0.318 nan 8.310 nan 0.000 0.514 178 T N 3.309 117.906 114.554 0.071 0.000 2.934 178 T HA 0.062 4.408 4.350 -0.005 0.000 0.306 178 T C -1.631 173.090 174.700 0.035 0.000 1.042 178 T CA -1.262 60.875 62.100 0.062 0.000 1.145 178 T CB 0.657 69.596 68.868 0.117 0.000 0.982 178 T HN 0.019 nan 8.240 nan 0.000 0.544 179 P HA -0.124 nan 4.420 nan 0.000 0.215 179 P C 1.249 178.537 177.300 -0.019 0.000 1.163 179 P CA 1.539 64.636 63.100 -0.004 0.000 0.894 179 P CB -0.059 31.635 31.700 -0.011 0.000 0.791 180 A N -1.356 121.445 122.820 -0.032 0.000 2.186 180 A HA -0.125 4.192 4.320 -0.005 0.000 0.219 180 A C 1.769 179.307 177.584 -0.075 0.000 1.159 180 A CA 1.285 53.284 52.037 -0.063 0.000 0.680 180 A CB -1.373 17.570 19.000 -0.096 0.000 0.787 180 A HN 0.205 nan 8.150 nan 0.000 0.467 181 L N -0.774 120.425 121.223 -0.039 0.000 2.857 181 L HA 0.184 4.520 4.340 -0.005 0.000 0.249 181 L C 0.354 177.196 176.870 -0.047 0.000 1.172 181 L CA -0.442 54.368 54.840 -0.050 0.000 0.980 181 L CB 0.083 42.188 42.059 0.078 0.000 1.299 181 L HN 0.254 nan 8.230 nan 0.000 0.535 182 E N 1.783 121.963 120.200 -0.034 0.000 2.558 182 E HA 0.075 4.422 4.350 -0.005 0.000 0.255 182 E C 1.181 177.755 176.600 -0.043 0.000 0.968 182 E CA 0.890 57.278 56.400 -0.021 0.000 0.939 182 E CB 0.515 30.203 29.700 -0.020 0.000 0.921 182 E HN 0.316 nan 8.360 nan 0.000 0.477 183 A N 2.922 125.731 122.820 -0.019 0.000 2.790 183 A HA -0.254 4.063 4.320 -0.005 0.000 0.277 183 A C 1.263 178.801 177.584 -0.077 0.000 1.435 183 A CA 1.152 53.174 52.037 -0.026 0.000 0.877 183 A CB -2.098 16.887 19.000 -0.025 0.000 1.007 183 A HN 0.453 nan 8.150 nan 0.000 0.613 184 V N -1.785 118.033 119.914 -0.159 0.000 2.331 184 V HA 0.084 4.200 4.120 -0.005 0.000 0.242 184 V C 1.256 177.125 176.094 -0.375 0.000 1.034 184 V CA 1.772 63.858 62.300 -0.356 0.000 1.027 184 V CB -0.388 31.051 31.823 -0.641 0.000 0.667 184 V HN 0.528 nan 8.190 nan 0.000 0.457 185 F N 1.002 120.968 119.950 0.028 0.000 2.379 185 F HA 0.450 4.974 4.527 -0.005 0.000 0.332 185 F C 1.056 176.885 175.800 0.048 0.000 1.096 185 F CA -0.939 57.085 58.000 0.040 0.000 1.105 185 F CB 0.573 39.603 39.000 0.049 0.000 1.189 185 F HN 0.029 nan 8.300 nan 0.000 0.515 186 T N -2.021 112.697 114.554 0.273 0.000 2.788 186 T HA 0.109 4.456 4.350 -0.005 0.000 0.287 186 T C 0.856 175.674 174.700 0.196 0.000 1.007 186 T CA -0.717 61.492 62.100 0.182 0.000 1.005 186 T CB 0.756 69.719 68.868 0.159 0.000 1.012 186 T HN 0.517 nan 8.240 nan 0.000 0.530 187 D N -0.066 120.442 120.400 0.180 0.000 2.117 187 D HA -0.086 4.551 4.640 -0.005 0.000 0.197 187 D C 1.928 178.469 176.300 0.401 0.000 0.987 187 D CA 0.821 54.970 54.000 0.248 0.000 0.829 187 D CB -0.203 40.674 40.800 0.129 0.000 0.961 187 D HN 0.400 nan 8.370 nan 0.000 0.460 188 L N 1.394 122.863 121.223 0.409 0.000 2.093 188 L HA -0.136 4.201 4.340 -0.005 0.000 0.208 188 L C 1.953 178.860 176.870 0.061 0.000 1.085 188 L CA 1.676 56.650 54.840 0.224 0.000 0.755 188 L CB -0.314 41.858 42.059 0.189 0.000 0.904 188 L HN -0.062 nan 8.230 nan 0.000 0.435 189 E N -0.611 119.652 120.200 0.106 0.000 2.150 189 E HA -0.187 4.159 4.350 -0.005 0.000 0.193 189 E C 2.287 178.874 176.600 -0.023 0.000 0.985 189 E CA 1.312 57.737 56.400 0.042 0.000 0.814 189 E CB -0.135 29.626 29.700 0.103 0.000 0.752 189 E HN 0.541 nan 8.360 nan 0.000 0.466 190 I N 0.772 121.368 120.570 0.043 0.000 2.252 190 I HA -0.241 3.925 4.170 -0.005 0.000 0.245 190 I C 2.395 178.511 176.117 -0.001 0.000 1.102 190 I CA 0.508 61.825 61.300 0.028 0.000 1.385 190 I CB -0.084 37.972 38.000 0.094 0.000 1.064 190 I HN 0.157 nan 8.210 nan 0.000 0.414 191 L N 1.242 122.452 121.223 -0.021 0.000 2.012 191 L HA -0.176 4.161 4.340 -0.005 0.000 0.210 191 L C 2.550 179.426 176.870 0.011 0.000 1.073 191 L CA 2.215 57.002 54.840 -0.089 0.000 0.748 191 L CB -0.863 41.007 42.059 -0.315 0.000 0.891 191 L HN 0.188 nan 8.230 nan 0.000 0.431 192 A N -0.306 122.501 122.820 -0.021 0.000 1.883 192 A HA -0.151 4.166 4.320 -0.005 0.000 0.217 192 A C 2.478 180.114 177.584 0.087 0.000 1.186 192 A CA 2.171 54.232 52.037 0.040 0.000 0.624 192 A CB -1.336 17.667 19.000 0.005 0.000 0.822 192 A HN 0.617 nan 8.150 nan 0.000 0.444 193 A N -0.340 122.487 122.820 0.012 0.000 1.902 193 A HA -0.081 4.235 4.320 -0.005 0.000 0.217 193 A C 2.142 179.754 177.584 0.048 0.000 1.181 193 A CA 1.606 53.638 52.037 -0.009 0.000 0.623 193 A CB -0.571 18.376 19.000 -0.087 0.000 0.818 193 A HN 0.517 nan 8.150 nan 0.000 0.443 194 I N -2.289 118.336 120.570 0.092 0.000 2.286 194 I HA -0.152 4.015 4.170 -0.005 0.000 0.245 194 I C 2.321 178.576 176.117 0.230 0.000 1.104 194 I CA 1.199 62.587 61.300 0.147 0.000 1.397 194 I CB -0.297 37.791 38.000 0.148 0.000 1.072 194 I HN 0.416 nan 8.210 nan 0.000 0.417 195 F N 1.956 121.990 119.950 0.140 0.000 2.102 195 F HA -0.207 4.315 4.527 -0.007 0.000 0.298 195 F C 2.512 178.371 175.800 0.099 0.000 1.105 195 F CA 1.405 59.508 58.000 0.172 0.000 1.239 195 F CB -0.433 38.687 39.000 0.200 0.000 0.991 195 F HN -0.002 nan 8.300 nan 0.000 0.474 196 A N -0.406 122.490 122.820 0.128 0.000 1.892 196 A HA -0.221 4.096 4.320 -0.005 0.000 0.218 196 A C 2.371 179.953 177.584 -0.003 0.000 1.188 196 A CA 2.281 54.329 52.037 0.019 0.000 0.631 196 A CB -1.366 17.679 19.000 0.075 0.000 0.822 196 A HN 0.452 nan 8.150 nan 0.000 0.447 197 S N -0.153 115.552 115.700 0.008 0.000 2.370 197 S HA -0.083 4.384 4.470 -0.005 0.000 0.226 197 S C 2.284 176.941 174.600 0.094 0.000 1.033 197 S CA 1.267 59.467 58.200 0.000 0.000 1.011 197 S CB -0.520 62.657 63.200 -0.039 0.000 0.852 197 S HN 0.838 nan 8.310 nan 0.000 0.457 198 A N 1.618 124.434 122.820 -0.006 0.000 1.933 198 A HA -0.031 4.285 4.320 -0.005 0.000 0.218 198 A C 2.054 179.617 177.584 -0.036 0.000 1.175 198 A CA 1.524 53.534 52.037 -0.046 0.000 0.628 198 A CB -0.664 18.295 19.000 -0.067 0.000 0.814 198 A HN 0.706 nan 8.150 nan 0.000 0.444 199 I N -3.771 116.705 120.570 -0.157 0.000 4.018 199 I HA 0.101 4.268 4.170 -0.005 0.000 0.337 199 I C 1.863 177.912 176.117 -0.113 0.000 1.327 199 I CA 0.599 61.798 61.300 -0.169 0.000 1.100 199 I CB -0.516 37.239 38.000 -0.409 0.000 1.025 199 I HN 0.463 nan 8.210 nan 0.000 0.396 200 H N 0.844 119.864 119.070 -0.083 0.000 2.518 200 H HA -0.157 4.396 4.556 -0.005 0.000 0.294 200 H C 0.096 175.284 175.328 -0.233 0.000 1.083 200 H CA 1.643 57.658 56.048 -0.055 0.000 1.264 200 H CB -0.228 29.532 29.762 -0.003 0.000 1.370 200 H HN 0.422 nan 8.280 nan 0.000 0.560 201 D N 0.753 120.619 120.400 -0.889 0.000 2.556 201 D HA 0.111 4.748 4.640 -0.005 0.000 0.237 201 D C -0.033 175.770 176.300 -0.827 0.000 1.296 201 D CA -0.274 53.066 54.000 -1.100 0.000 0.807 201 D CB 0.867 41.407 40.800 -0.434 0.000 1.084 201 D HN 0.132 nan 8.370 nan 0.000 0.510 202 V N 1.467 120.892 119.914 -0.816 0.000 2.694 202 V HA -0.009 4.108 4.120 -0.005 0.000 0.306 202 V C 0.624 176.499 176.094 -0.365 0.000 1.054 202 V CA 0.843 62.471 62.300 -1.121 0.000 1.161 202 V CB 0.759 32.144 31.823 -0.730 0.000 0.916 202 V HN 0.361 nan 8.190 nan 0.000 0.490 203 D N 2.881 123.100 120.400 -0.301 0.000 2.907 203 D HA -0.212 4.425 4.640 -0.005 0.000 0.226 203 D C 0.036 176.331 176.300 -0.008 0.000 1.141 203 D CA 1.217 55.264 54.000 0.078 0.000 0.779 203 D CB -1.502 39.420 40.800 0.204 0.000 1.095 203 D HN 0.881 nan 8.370 nan 0.000 0.430 204 H N 0.123 119.064 119.070 -0.216 0.000 2.899 204 H HA 0.185 4.739 4.556 -0.004 0.000 0.303 204 H C -1.510 173.531 175.328 -0.478 0.000 1.042 204 H CA -0.724 55.244 56.048 -0.133 0.000 1.479 204 H CB 1.324 31.048 29.762 -0.062 0.000 1.493 204 H HN 0.122 nan 8.280 nan 0.000 0.534 205 P HA 0.058 nan 4.420 nan 0.000 0.245 205 P C 0.647 177.993 177.300 0.077 0.000 1.212 205 P CA 1.193 64.237 63.100 -0.094 0.000 0.774 205 P CB 0.528 32.218 31.700 -0.016 0.000 0.999 206 G N -0.308 108.690 108.800 0.330 0.000 2.141 206 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.242 206 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.242 206 G C 0.016 174.995 174.900 0.132 0.000 0.982 206 G CA 0.061 45.308 45.100 0.244 0.000 0.662 206 G HN 0.572 nan 8.290 nan 0.000 0.527 207 V N -1.957 117.993 119.914 0.059 0.000 2.962 207 V HA 0.950 5.066 4.120 -0.005 0.000 0.313 207 V C 0.592 176.669 176.094 -0.029 0.000 1.099 207 V CA -0.112 62.109 62.300 -0.132 0.000 0.971 207 V CB 1.494 32.988 31.823 -0.548 0.000 1.028 207 V HN 1.421 nan 8.190 nan 0.000 0.430 208 S N 1.864 117.552 115.700 -0.020 0.000 2.617 208 S HA 0.241 4.707 4.470 -0.005 0.000 0.259 208 S C 0.815 175.434 174.600 0.032 0.000 1.301 208 S CA 0.035 58.240 58.200 0.008 0.000 0.984 208 S CB 0.324 63.513 63.200 -0.018 0.000 0.954 208 S HN 0.827 nan 8.310 nan 0.000 0.572 209 N N 0.723 119.426 118.700 0.005 0.000 2.084 209 N HA -0.146 4.591 4.740 -0.005 0.000 0.190 209 N C 1.754 177.287 175.510 0.038 0.000 1.030 209 N CA 1.506 54.558 53.050 0.003 0.000 0.849 209 N CB -0.818 37.665 38.487 -0.006 0.000 1.012 209 N HN 0.725 nan 8.380 nan 0.000 0.423 210 Q N 0.295 120.120 119.800 0.042 0.000 2.135 210 Q HA -0.079 4.258 4.340 -0.005 0.000 0.204 210 Q C 1.807 177.846 176.000 0.064 0.000 0.981 210 Q CA 1.172 56.999 55.803 0.039 0.000 0.856 210 Q CB -0.572 28.183 28.738 0.027 0.000 0.902 210 Q HN 0.423 nan 8.270 nan 0.000 0.425 211 F N -0.472 119.453 119.950 -0.041 0.000 2.146 211 F HA -0.090 4.434 4.527 -0.006 0.000 0.298 211 F C 1.490 177.272 175.800 -0.030 0.000 1.096 211 F CA 1.138 59.119 58.000 -0.033 0.000 1.275 211 F CB -0.060 38.922 39.000 -0.030 0.000 1.008 211 F HN 0.080 nan 8.300 nan 0.000 0.480 212 L N -0.212 121.122 121.223 0.184 0.000 2.141 212 L HA -0.188 4.149 4.340 -0.005 0.000 0.209 212 L C 2.392 179.241 176.870 -0.035 0.000 1.094 212 L CA 1.056 55.939 54.840 0.072 0.000 0.763 212 L CB -0.597 41.502 42.059 0.066 0.000 0.908 212 L HN 0.196 nan 8.230 nan 0.000 0.437 213 I N -0.106 120.447 120.570 -0.028 0.000 2.163 213 I HA -0.249 3.918 4.170 -0.005 0.000 0.240 213 I C 2.134 178.203 176.117 -0.081 0.000 1.081 213 I CA 1.028 62.304 61.300 -0.040 0.000 1.353 213 I CB -0.370 37.618 38.000 -0.018 0.000 1.054 213 I HN 0.303 nan 8.210 nan 0.000 0.407 214 N N 0.510 119.139 118.700 -0.119 0.000 2.205 214 N HA -0.147 4.590 4.740 -0.005 0.000 0.186 214 N C 1.722 177.111 175.510 -0.201 0.000 1.015 214 N CA 1.959 54.917 53.050 -0.154 0.000 0.862 214 N CB -0.582 37.800 38.487 -0.176 0.000 0.986 214 N HN 0.467 nan 8.380 nan 0.000 0.429 215 T N -2.376 112.012 114.554 -0.277 0.000 3.107 215 T HA 0.104 4.451 4.350 -0.005 0.000 0.249 215 T C 0.247 174.864 174.700 -0.138 0.000 1.096 215 T CA -0.338 61.610 62.100 -0.252 0.000 1.012 215 T CB -0.086 68.567 68.868 -0.358 0.000 0.977 215 T HN 0.003 nan 8.240 nan 0.000 0.527 216 N N 2.217 120.853 118.700 -0.107 0.000 2.738 216 N HA -0.150 4.587 4.740 -0.005 0.000 0.249 216 N C 0.013 175.489 175.510 -0.057 0.000 1.047 216 N CA 1.019 54.028 53.050 -0.068 0.000 0.707 216 N CB -1.897 36.555 38.487 -0.059 0.000 0.937 216 N HN 0.921 nan 8.380 nan 0.000 0.545 217 S N -1.174 114.494 115.700 -0.054 0.000 2.573 217 S HA 0.057 4.524 4.470 -0.005 0.000 0.277 217 S C 1.386 175.963 174.600 -0.038 0.000 1.346 217 S CA -0.002 58.177 58.200 -0.035 0.000 1.034 217 S CB 1.906 65.097 63.200 -0.016 0.000 0.879 217 S HN 0.422 nan 8.310 nan 0.000 0.528 218 E N 0.452 120.628 120.200 -0.039 0.000 2.118 218 E HA -0.191 4.156 4.350 -0.005 0.000 0.195 218 E C 1.646 178.204 176.600 -0.070 0.000 0.992 218 E CA 0.955 57.324 56.400 -0.052 0.000 0.804 218 E CB -0.164 29.509 29.700 -0.045 0.000 0.741 218 E HN 0.662 nan 8.360 nan 0.000 0.458 219 L N 0.723 121.906 121.223 -0.067 0.000 2.093 219 L HA -0.067 4.270 4.340 -0.005 0.000 0.208 219 L C 2.309 179.192 176.870 0.022 0.000 1.085 219 L CA 2.003 56.812 54.840 -0.052 0.000 0.755 219 L CB -0.742 41.249 42.059 -0.112 0.000 0.904 219 L HN 0.228 nan 8.230 nan 0.000 0.435 220 A N -1.073 121.750 122.820 0.005 0.000 1.930 220 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 220 A C 2.329 179.913 177.584 0.000 0.000 1.175 220 A CA 1.695 53.747 52.037 0.024 0.000 0.627 220 A CB -0.811 18.189 19.000 -0.001 0.000 0.815 220 A HN 0.460 nan 8.150 nan 0.000 0.443 221 L N -1.485 119.715 121.223 -0.038 0.000 2.093 221 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 221 L C 2.556 179.370 176.870 -0.093 0.000 1.085 221 L CA 2.036 56.844 54.840 -0.053 0.000 0.755 221 L CB -0.179 41.847 42.059 -0.056 0.000 0.904 221 L HN 0.477 nan 8.230 nan 0.000 0.435 222 M N -0.856 118.644 119.600 -0.166 0.000 2.117 222 M HA -0.222 4.255 4.480 -0.005 0.000 0.262 222 M C 1.208 177.248 176.300 -0.433 0.000 1.065 222 M CA 1.931 57.025 55.300 -0.343 0.000 1.114 222 M CB -0.366 31.923 32.600 -0.519 0.000 1.361 222 M HN 0.224 nan 8.290 nan 0.000 0.408 223 Y N 0.674 120.965 120.300 -0.016 0.000 2.524 223 Y HA 0.323 4.875 4.550 0.003 0.000 0.266 223 Y C 0.307 176.202 175.900 -0.009 0.000 1.180 223 Y CA -0.617 57.478 58.100 -0.008 0.000 1.244 223 Y CB -0.573 37.880 38.460 -0.012 0.000 1.125 223 Y HN 0.320 nan 8.280 nan 0.000 0.524 224 N N 1.390 120.134 118.700 0.073 0.000 2.725 224 N HA -0.232 4.505 4.740 -0.005 0.000 0.251 224 N C -0.681 174.862 175.510 0.055 0.000 1.031 224 N CA 1.294 54.373 53.050 0.048 0.000 0.720 224 N CB -1.155 37.358 38.487 0.042 0.000 0.930 224 N HN 0.466 nan 8.380 nan 0.000 0.543 225 D N -2.305 118.129 120.400 0.056 0.000 3.018 225 D HA -0.172 4.465 4.640 -0.005 0.000 0.224 225 D C -0.670 175.655 176.300 0.042 0.000 1.185 225 D CA 1.569 55.593 54.000 0.039 0.000 0.858 225 D CB -1.391 39.420 40.800 0.019 0.000 1.112 225 D HN 0.501 nan 8.370 nan 0.000 0.415 226 S N -0.428 115.309 115.700 0.062 0.000 2.530 226 S HA 0.420 4.887 4.470 -0.005 0.000 0.322 226 S C 0.383 174.991 174.600 0.015 0.000 1.085 226 S CA -0.509 57.717 58.200 0.042 0.000 1.096 226 S CB 2.011 65.241 63.200 0.050 0.000 0.988 226 S HN 0.153 nan 8.310 nan 0.000 0.466 227 S N 1.369 117.064 115.700 -0.008 0.000 3.491 227 S HA -0.148 4.319 4.470 -0.005 0.000 0.371 227 S C 1.446 175.968 174.600 -0.129 0.000 0.980 227 S CA 0.448 58.620 58.200 -0.047 0.000 1.204 227 S CB -1.727 61.450 63.200 -0.039 0.000 0.915 227 S HN 0.635 nan 8.310 nan 0.000 0.482 228 V N 0.745 120.606 119.914 -0.089 0.000 2.220 228 V HA -0.294 3.822 4.120 -0.005 0.000 0.250 228 V C 2.300 178.235 176.094 -0.264 0.000 1.056 228 V CA 2.591 64.827 62.300 -0.107 0.000 1.016 228 V CB -0.575 31.244 31.823 -0.006 0.000 0.639 228 V HN 0.685 nan 8.190 nan 0.000 0.446 229 L N -0.607 120.460 121.223 -0.260 0.000 2.046 229 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 229 L C 2.686 179.151 176.870 -0.675 0.000 1.077 229 L CA 1.631 56.183 54.840 -0.480 0.000 0.747 229 L CB -0.646 41.144 42.059 -0.449 0.000 0.896 229 L HN 0.351 nan 8.230 nan 0.000 0.432 230 E N 0.088 120.110 120.200 -0.297 0.000 2.058 230 E HA -0.205 4.142 4.350 -0.005 0.000 0.194 230 E C 1.989 178.480 176.600 -0.183 0.000 0.997 230 E CA 1.101 57.447 56.400 -0.089 0.000 0.801 230 E CB -0.292 29.416 29.700 0.014 0.000 0.746 230 E HN 0.354 nan 8.360 nan 0.000 0.450 231 N N -0.208 118.280 118.700 -0.354 0.000 2.120 231 N HA -0.183 4.554 4.740 -0.005 0.000 0.188 231 N C 1.823 177.068 175.510 -0.441 0.000 1.024 231 N CA 1.279 54.028 53.050 -0.502 0.000 0.852 231 N CB -0.264 37.557 38.487 -1.111 0.000 1.003 231 N HN 0.269 nan 8.380 nan 0.000 0.424 232 H N 0.769 119.486 119.070 -0.590 0.000 2.357 232 H HA -0.039 4.512 4.556 -0.008 0.000 0.301 232 H C 1.813 177.052 175.328 -0.148 0.000 1.082 232 H CA 1.691 57.579 56.048 -0.268 0.000 1.342 232 H CB -0.134 29.486 29.762 -0.236 0.000 1.389 232 H HN 0.285 nan 8.280 nan 0.000 0.511 233 H N 0.037 119.016 119.070 -0.151 0.000 2.352 233 H HA -0.130 4.424 4.556 -0.004 0.000 0.299 233 H C 2.616 177.843 175.328 -0.169 0.000 1.097 233 H CA 1.506 57.433 56.048 -0.201 0.000 1.311 233 H CB -0.576 29.118 29.762 -0.114 0.000 1.377 233 H HN 0.354 nan 8.280 nan 0.000 0.504 234 L N 0.103 121.350 121.223 0.040 0.000 1.994 234 L HA -0.163 4.173 4.340 -0.005 0.000 0.208 234 L C 2.918 179.904 176.870 0.195 0.000 1.071 234 L CA 1.108 56.011 54.840 0.106 0.000 0.745 234 L CB -0.595 41.590 42.059 0.210 0.000 0.892 234 L HN 0.231 nan 8.230 nan 0.000 0.431 235 A N -0.472 122.439 122.820 0.152 0.000 1.917 235 A HA -0.188 4.128 4.320 -0.005 0.000 0.219 235 A C 2.295 179.940 177.584 0.103 0.000 1.182 235 A CA 2.163 54.314 52.037 0.190 0.000 0.633 235 A CB -0.912 18.211 19.000 0.205 0.000 0.819 235 A HN 0.239 nan 8.150 nan 0.000 0.448 236 V N -0.304 119.558 119.914 -0.087 0.000 2.379 236 V HA -0.118 3.998 4.120 -0.005 0.000 0.245 236 V C 2.832 178.882 176.094 -0.073 0.000 1.044 236 V CA 1.771 63.989 62.300 -0.136 0.000 1.036 236 V CB -1.482 30.160 31.823 -0.302 0.000 0.664 236 V HN 0.614 nan 8.190 nan 0.000 0.453 237 G N -0.394 108.351 108.800 -0.092 0.000 2.446 237 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.217 237 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.217 237 G C 1.460 176.424 174.900 0.108 0.000 1.168 237 G CA 1.033 46.081 45.100 -0.088 0.000 0.771 237 G HN 0.438 nan 8.290 nan 0.000 0.551 238 F N 0.956 121.048 119.950 0.237 0.000 2.113 238 F HA 0.106 4.630 4.527 -0.005 0.000 0.297 238 F C 2.544 178.449 175.800 0.175 0.000 1.103 238 F CA 1.412 59.562 58.000 0.251 0.000 1.248 238 F CB -0.330 38.774 39.000 0.174 0.000 0.999 238 F HN 0.041 nan 8.300 nan 0.000 0.475 239 K N 0.946 121.522 120.400 0.292 0.000 2.103 239 K HA -0.119 4.197 4.320 -0.005 0.000 0.207 239 K C 1.799 178.477 176.600 0.130 0.000 1.048 239 K CA 1.288 57.678 56.287 0.170 0.000 0.930 239 K CB -0.646 31.916 32.500 0.103 0.000 0.716 239 K HN 0.267 nan 8.250 nan 0.000 0.444 240 L N 0.403 121.695 121.223 0.115 0.000 2.362 240 L HA -0.106 4.231 4.340 -0.005 0.000 0.219 240 L C 1.892 178.922 176.870 0.268 0.000 1.134 240 L CA 0.519 55.410 54.840 0.084 0.000 0.807 240 L CB -0.355 41.657 42.059 -0.077 0.000 0.927 240 L HN 0.184 nan 8.230 nan 0.000 0.447 241 L N -0.745 120.665 121.223 0.312 0.000 2.275 241 L HA -0.199 4.138 4.340 -0.005 0.000 0.215 241 L C 2.286 179.229 176.870 0.122 0.000 1.119 241 L CA 1.013 55.962 54.840 0.182 0.000 0.790 241 L CB -0.304 41.828 42.059 0.123 0.000 0.919 241 L HN 0.345 nan 8.230 nan 0.000 0.443 242 Q N -0.448 119.425 119.800 0.121 0.000 2.432 242 Q HA 0.005 4.342 4.340 -0.005 0.000 0.205 242 Q C 0.319 176.360 176.000 0.068 0.000 0.945 242 Q CA 0.176 56.028 55.803 0.083 0.000 0.924 242 Q CB 0.252 29.037 28.738 0.078 0.000 1.016 242 Q HN 0.508 nan 8.270 nan 0.000 0.503 243 E N 1.115 121.359 120.200 0.075 0.000 2.391 243 E HA -0.006 4.340 4.350 -0.005 0.000 0.255 243 E C -0.237 176.395 176.600 0.053 0.000 1.187 243 E CA -0.321 56.114 56.400 0.058 0.000 0.941 243 E CB 0.432 30.163 29.700 0.052 0.000 1.010 243 E HN -0.033 nan 8.360 nan 0.000 0.458 244 E N 1.595 121.820 120.200 0.042 0.000 2.493 244 E HA -0.167 4.180 4.350 -0.005 0.000 0.255 244 E C -0.150 176.470 176.600 0.032 0.000 0.999 244 E CA 0.717 57.137 56.400 0.033 0.000 0.934 244 E CB -0.405 29.311 29.700 0.027 0.000 0.940 244 E HN 0.612 nan 8.360 nan 0.000 0.473 245 N N 3.025 121.740 118.700 0.026 0.000 2.727 245 N HA -0.279 4.458 4.740 -0.005 0.000 0.249 245 N C -0.442 175.083 175.510 0.026 0.000 1.048 245 N CA 0.467 53.528 53.050 0.018 0.000 0.714 245 N CB -1.060 37.435 38.487 0.013 0.000 0.959 245 N HN 0.499 nan 8.380 nan 0.000 0.544 246 C N -0.696 118.631 119.300 0.043 0.000 3.228 246 C HA 0.132 4.589 4.460 -0.005 0.000 0.290 246 C C 0.726 175.708 174.990 -0.013 0.000 1.301 246 C CA -0.325 58.750 59.018 0.094 0.000 1.703 246 C CB -0.384 27.474 27.740 0.196 0.000 2.141 246 C HN 0.467 nan 8.230 nan 0.000 0.656 247 D N 2.251 122.618 120.400 -0.054 0.000 2.441 247 D HA 0.082 4.718 4.640 -0.005 0.000 0.243 247 D C 1.325 177.479 176.300 -0.245 0.000 1.257 247 D CA -0.098 53.823 54.000 -0.132 0.000 1.027 247 D CB -0.151 40.629 40.800 -0.034 0.000 1.084 247 D HN 0.611 nan 8.370 nan 0.000 0.514 248 I N -1.102 119.148 120.570 -0.533 0.000 3.083 248 I HA -0.032 4.135 4.170 -0.005 0.000 0.273 248 I C 0.363 176.144 176.117 -0.560 0.000 1.297 248 I CA 0.577 61.521 61.300 -0.594 0.000 1.452 248 I CB -0.322 37.184 38.000 -0.824 0.000 1.078 248 I HN 0.018 nan 8.210 nan 0.000 0.484 249 F N 1.959 121.808 119.950 -0.169 0.000 2.639 249 F HA 0.198 4.721 4.527 -0.007 0.000 0.302 249 F C 2.246 178.006 175.800 -0.067 0.000 1.097 249 F CA -0.667 57.249 58.000 -0.140 0.000 1.294 249 F CB -0.582 38.294 39.000 -0.205 0.000 1.027 249 F HN 0.188 nan 8.300 nan 0.000 0.550 250 Q N -0.178 119.657 119.800 0.058 0.000 2.234 250 Q HA -0.195 4.142 4.340 -0.005 0.000 0.206 250 Q C 0.668 176.708 176.000 0.066 0.000 0.980 250 Q CA 1.707 57.540 55.803 0.051 0.000 0.869 250 Q CB -0.388 28.359 28.738 0.016 0.000 0.912 250 Q HN 0.237 nan 8.270 nan 0.000 0.436 251 N N -0.062 118.691 118.700 0.088 0.000 2.230 251 N HA 0.169 4.906 4.740 -0.005 0.000 0.202 251 N C -0.738 174.843 175.510 0.119 0.000 1.119 251 N CA 0.008 53.113 53.050 0.092 0.000 0.851 251 N CB 0.416 38.958 38.487 0.091 0.000 0.990 251 N HN 0.133 nan 8.380 nan 0.000 0.497 252 L N 1.098 122.401 121.223 0.133 0.000 2.350 252 L HA 0.187 4.524 4.340 -0.005 0.000 0.275 252 L C 1.367 178.277 176.870 0.066 0.000 1.099 252 L CA -0.161 54.754 54.840 0.125 0.000 0.808 252 L CB 0.845 42.955 42.059 0.085 0.000 1.149 252 L HN 0.076 nan 8.230 nan 0.000 0.442 253 T N -0.975 113.613 114.554 0.057 0.000 2.766 253 T HA 0.138 4.485 4.350 -0.005 0.000 0.295 253 T C 1.174 175.877 174.700 0.005 0.000 1.024 253 T CA -0.424 61.693 62.100 0.029 0.000 1.018 253 T CB 0.531 69.415 68.868 0.027 0.000 1.002 253 T HN 0.533 nan 8.240 nan 0.000 0.532 254 K N 0.146 120.543 120.400 -0.004 0.000 2.063 254 K HA -0.143 4.174 4.320 -0.005 0.000 0.208 254 K C 2.363 178.944 176.600 -0.033 0.000 1.048 254 K CA 1.539 57.813 56.287 -0.021 0.000 0.928 254 K CB -0.220 32.269 32.500 -0.019 0.000 0.713 254 K HN 0.674 nan 8.250 nan 0.000 0.442 255 K N 1.197 121.584 120.400 -0.021 0.000 2.057 255 K HA -0.198 4.119 4.320 -0.005 0.000 0.207 255 K C 2.042 178.623 176.600 -0.032 0.000 1.049 255 K CA 1.471 57.743 56.287 -0.026 0.000 0.931 255 K CB 0.103 32.596 32.500 -0.011 0.000 0.714 255 K HN 0.162 nan 8.250 nan 0.000 0.440 256 Q N -0.119 119.669 119.800 -0.019 0.000 2.079 256 Q HA -0.120 4.217 4.340 -0.005 0.000 0.200 256 Q C 2.215 178.147 176.000 -0.113 0.000 0.974 256 Q CA 1.368 57.153 55.803 -0.030 0.000 0.840 256 Q CB -0.012 28.743 28.738 0.027 0.000 0.898 256 Q HN 0.267 nan 8.270 nan 0.000 0.430 257 R N 0.582 121.009 120.500 -0.121 0.000 2.073 257 R HA -0.169 4.168 4.340 -0.005 0.000 0.234 257 R C 2.304 178.503 176.300 -0.167 0.000 1.134 257 R CA 1.540 57.530 56.100 -0.184 0.000 0.952 257 R CB -0.209 30.015 30.300 -0.126 0.000 0.850 257 R HN 0.394 nan 8.270 nan 0.000 0.433 258 Q N -0.165 119.564 119.800 -0.119 0.000 2.084 258 Q HA -0.153 4.184 4.340 -0.005 0.000 0.202 258 Q C 2.254 178.187 176.000 -0.112 0.000 0.978 258 Q CA 1.766 57.501 55.803 -0.113 0.000 0.844 258 Q CB -0.184 28.500 28.738 -0.090 0.000 0.898 258 Q HN 0.205 nan 8.270 nan 0.000 0.426 259 S N 0.571 116.212 115.700 -0.099 0.000 2.368 259 S HA -0.126 4.341 4.470 -0.005 0.000 0.224 259 S C 1.879 176.438 174.600 -0.068 0.000 1.029 259 S CA 0.730 58.882 58.200 -0.080 0.000 0.988 259 S CB -0.168 63.004 63.200 -0.046 0.000 0.838 259 S HN 0.313 nan 8.310 nan 0.000 0.462 260 L N 2.361 123.507 121.223 -0.129 0.000 1.989 260 L HA -0.011 4.326 4.340 -0.005 0.000 0.211 260 L C 2.520 179.346 176.870 -0.074 0.000 1.071 260 L CA 2.338 57.073 54.840 -0.174 0.000 0.749 260 L CB -0.910 40.895 42.059 -0.424 0.000 0.890 260 L HN 0.338 nan 8.230 nan 0.000 0.431 261 R N -0.236 120.207 120.500 -0.095 0.000 2.096 261 R HA -0.288 4.049 4.340 -0.005 0.000 0.240 261 R C 2.488 178.820 176.300 0.053 0.000 1.139 261 R CA 2.328 58.421 56.100 -0.012 0.000 0.952 261 R CB -0.359 29.794 30.300 -0.244 0.000 0.854 261 R HN 0.443 nan 8.270 nan 0.000 0.436 262 K N -0.022 120.374 120.400 -0.006 0.000 2.097 262 K HA -0.127 4.190 4.320 -0.005 0.000 0.206 262 K C 2.130 178.807 176.600 0.127 0.000 1.049 262 K CA 1.868 58.172 56.287 0.029 0.000 0.933 262 K CB -0.024 32.447 32.500 -0.047 0.000 0.717 262 K HN 0.226 nan 8.250 nan 0.000 0.442 263 M N -0.061 119.624 119.600 0.142 0.000 2.132 263 M HA -0.137 4.340 4.480 -0.005 0.000 0.263 263 M C 2.073 178.465 176.300 0.153 0.000 1.065 263 M CA 1.103 56.512 55.300 0.182 0.000 1.122 263 M CB -0.035 32.652 32.600 0.146 0.000 1.365 263 M HN -0.014 nan 8.290 nan 0.000 0.411 264 V N 0.951 120.976 119.914 0.185 0.000 2.295 264 V HA -0.272 3.845 4.120 -0.005 0.000 0.246 264 V C 2.230 178.467 176.094 0.238 0.000 1.049 264 V CA 1.782 64.225 62.300 0.239 0.000 1.024 264 V CB -0.591 31.463 31.823 0.385 0.000 0.648 264 V HN 0.425 nan 8.190 nan 0.000 0.447 265 I N 0.080 120.815 120.570 0.274 0.000 2.179 265 I HA -0.238 3.929 4.170 -0.005 0.000 0.242 265 I C 2.313 178.518 176.117 0.146 0.000 1.088 265 I CA 1.695 63.129 61.300 0.223 0.000 1.357 265 I CB -0.556 37.548 38.000 0.172 0.000 1.051 265 I HN 0.313 nan 8.210 nan 0.000 0.409 266 D N 0.925 121.406 120.400 0.136 0.000 2.144 266 D HA -0.133 4.504 4.640 -0.005 0.000 0.199 266 D C 2.227 178.571 176.300 0.073 0.000 0.984 266 D CA 1.327 55.391 54.000 0.107 0.000 0.834 266 D CB -0.121 40.763 40.800 0.140 0.000 0.955 266 D HN 0.355 nan 8.370 nan 0.000 0.465 267 I N 0.222 120.838 120.570 0.076 0.000 2.162 267 I HA -0.207 3.959 4.170 -0.005 0.000 0.238 267 I C 2.420 178.572 176.117 0.058 0.000 1.076 267 I CA 0.582 61.909 61.300 0.045 0.000 1.353 267 I CB -0.234 37.788 38.000 0.037 0.000 1.063 267 I HN -0.126 nan 8.210 nan 0.000 0.408 268 V N 1.228 121.197 119.914 0.092 0.000 2.332 268 V HA -0.275 3.842 4.120 -0.005 0.000 0.248 268 V C 2.395 178.554 176.094 0.108 0.000 1.055 268 V CA 1.652 64.022 62.300 0.117 0.000 1.038 268 V CB -0.590 31.315 31.823 0.136 0.000 0.651 268 V HN 0.381 nan 8.190 nan 0.000 0.450 269 L N 0.159 121.433 121.223 0.085 0.000 2.191 269 L HA -0.130 4.207 4.340 -0.005 0.000 0.212 269 L C 2.567 179.460 176.870 0.039 0.000 1.103 269 L CA 1.323 56.198 54.840 0.058 0.000 0.769 269 L CB -0.668 41.420 42.059 0.049 0.000 0.908 269 L HN 0.386 nan 8.230 nan 0.000 0.438 270 A N -0.241 122.593 122.820 0.024 0.000 2.168 270 A HA -0.131 4.186 4.320 -0.005 0.000 0.215 270 A C 2.237 179.789 177.584 -0.055 0.000 1.152 270 A CA 1.541 53.560 52.037 -0.030 0.000 0.716 270 A CB -0.695 18.278 19.000 -0.044 0.000 0.794 270 A HN 0.512 nan 8.150 nan 0.000 0.465 271 T N -2.413 112.166 114.554 0.042 0.000 3.118 271 T HA -0.013 4.334 4.350 -0.005 0.000 0.260 271 T C 0.515 175.303 174.700 0.148 0.000 1.139 271 T CA 0.409 62.582 62.100 0.121 0.000 1.085 271 T CB -0.388 68.607 68.868 0.212 0.000 0.934 271 T HN 0.316 nan 8.240 nan 0.000 0.518 272 D N 1.254 121.710 120.400 0.093 0.000 2.371 272 D HA 0.060 4.697 4.640 -0.005 0.000 0.256 272 D C 1.172 177.528 176.300 0.093 0.000 1.193 272 D CA -0.351 53.707 54.000 0.097 0.000 0.881 272 D CB 0.827 41.662 40.800 0.058 0.000 1.143 272 D HN -0.028 nan 8.370 nan 0.000 0.473 273 M N 2.557 122.242 119.600 0.141 0.000 2.435 273 M HA -0.153 4.324 4.480 -0.005 0.000 0.262 273 M C 1.894 178.282 176.300 0.147 0.000 1.065 273 M CA 0.761 56.163 55.300 0.171 0.000 1.076 273 M CB -1.080 31.624 32.600 0.174 0.000 1.403 273 M HN 0.479 nan 8.290 nan 0.000 0.454 274 S N -0.625 115.134 115.700 0.099 0.000 2.555 274 S HA -0.054 4.413 4.470 -0.005 0.000 0.230 274 S C 1.440 176.083 174.600 0.071 0.000 0.978 274 S CA 0.575 58.824 58.200 0.082 0.000 0.934 274 S CB -0.237 62.997 63.200 0.056 0.000 0.766 274 S HN 0.520 nan 8.310 nan 0.000 0.533 275 K N -0.381 120.053 120.400 0.057 0.000 2.358 275 K HA 0.196 4.513 4.320 -0.005 0.000 0.200 275 K C 1.274 177.869 176.600 -0.007 0.000 1.030 275 K CA 0.091 56.386 56.287 0.013 0.000 1.097 275 K CB 0.025 32.511 32.500 -0.022 0.000 0.862 275 K HN 0.441 nan 8.250 nan 0.000 0.534 276 H N 1.937 120.989 119.070 -0.030 0.000 2.267 276 H HA -0.102 4.450 4.556 -0.006 0.000 0.297 276 H C 1.986 177.340 175.328 0.043 0.000 1.080 276 H CA 2.018 58.069 56.048 0.005 0.000 1.278 276 H CB 0.175 30.028 29.762 0.152 0.000 1.365 276 H HN -0.077 nan 8.280 nan 0.000 0.489 277 M N 0.641 120.211 119.600 -0.050 0.000 2.110 277 M HA -0.231 4.246 4.480 -0.005 0.000 0.257 277 M C 2.058 178.294 176.300 -0.107 0.000 1.071 277 M CA 1.542 56.788 55.300 -0.090 0.000 1.096 277 M CB -1.243 31.383 32.600 0.044 0.000 1.300 277 M HN 0.447 nan 8.290 nan 0.000 0.411 278 N N 0.483 119.150 118.700 -0.056 0.000 2.149 278 N HA -0.120 4.617 4.740 -0.005 0.000 0.188 278 N C 1.967 177.434 175.510 -0.072 0.000 1.019 278 N CA 1.021 54.043 53.050 -0.047 0.000 0.857 278 N CB -0.389 38.084 38.487 -0.023 0.000 0.997 278 N HN 0.368 nan 8.380 nan 0.000 0.426 279 L N 0.559 121.718 121.223 -0.107 0.000 2.017 279 L HA -0.170 4.166 4.340 -0.005 0.000 0.208 279 L C 2.294 179.104 176.870 -0.101 0.000 1.073 279 L CA 0.953 55.729 54.840 -0.107 0.000 0.745 279 L CB -0.241 41.720 42.059 -0.163 0.000 0.894 279 L HN 0.125 nan 8.230 nan 0.000 0.432 280 L N -0.143 120.971 121.223 -0.181 0.000 2.046 280 L HA -0.149 4.188 4.340 -0.005 0.000 0.208 280 L C 2.559 179.383 176.870 -0.076 0.000 1.077 280 L CA 2.026 56.778 54.840 -0.148 0.000 0.747 280 L CB -0.799 41.094 42.059 -0.277 0.000 0.896 280 L HN 0.211 nan 8.230 nan 0.000 0.432 281 A N -0.605 122.172 122.820 -0.072 0.000 1.851 281 A HA -0.243 4.074 4.320 -0.005 0.000 0.216 281 A C 2.041 179.607 177.584 -0.029 0.000 1.195 281 A CA 1.984 53.998 52.037 -0.038 0.000 0.622 281 A CB -1.006 17.977 19.000 -0.029 0.000 0.831 281 A HN 0.555 nan 8.150 nan 0.000 0.444 282 D N -0.454 119.928 120.400 -0.031 0.000 2.149 282 D HA -0.153 4.483 4.640 -0.005 0.000 0.198 282 D C 1.839 178.126 176.300 -0.021 0.000 0.990 282 D CA 1.510 55.496 54.000 -0.023 0.000 0.839 282 D CB -0.332 40.454 40.800 -0.022 0.000 0.948 282 D HN 0.363 nan 8.370 nan 0.000 0.460 283 L N 1.445 122.656 121.223 -0.019 0.000 2.046 283 L HA -0.146 4.190 4.340 -0.005 0.000 0.208 283 L C 1.998 178.855 176.870 -0.023 0.000 1.077 283 L CA 1.747 56.581 54.840 -0.010 0.000 0.747 283 L CB -0.305 41.764 42.059 0.016 0.000 0.896 283 L HN -0.177 nan 8.230 nan 0.000 0.432 284 K N -1.220 119.168 120.400 -0.020 0.000 2.057 284 K HA -0.127 4.189 4.320 -0.005 0.000 0.207 284 K C 1.906 178.491 176.600 -0.025 0.000 1.049 284 K CA 1.866 58.141 56.287 -0.020 0.000 0.931 284 K CB -0.461 32.032 32.500 -0.012 0.000 0.714 284 K HN 0.365 nan 8.250 nan 0.000 0.440 285 T N 1.664 116.205 114.554 -0.023 0.000 2.803 285 T HA -0.163 4.184 4.350 -0.005 0.000 0.269 285 T C 1.680 176.363 174.700 -0.029 0.000 1.052 285 T CA 1.259 63.345 62.100 -0.022 0.000 1.136 285 T CB -0.074 68.784 68.868 -0.018 0.000 0.864 285 T HN 0.259 nan 8.240 nan 0.000 0.467 286 M N 0.723 120.303 119.600 -0.034 0.000 2.200 286 M HA -0.051 4.425 4.480 -0.005 0.000 0.265 286 M C 1.993 178.259 176.300 -0.058 0.000 1.066 286 M CA 1.281 56.555 55.300 -0.043 0.000 1.127 286 M CB -0.104 32.469 32.600 -0.044 0.000 1.379 286 M HN 0.064 nan 8.290 nan 0.000 0.420 287 V N 0.696 120.573 119.914 -0.062 0.000 2.626 287 V HA -0.212 3.904 4.120 -0.005 0.000 0.252 287 V C 1.478 177.537 176.094 -0.060 0.000 1.067 287 V CA 1.648 63.904 62.300 -0.073 0.000 1.081 287 V CB -0.850 30.931 31.823 -0.069 0.000 0.686 287 V HN 0.509 nan 8.190 nan 0.000 0.468 288 E N -0.419 119.754 120.200 -0.046 0.000 2.445 288 E HA 0.022 4.368 4.350 -0.005 0.000 0.189 288 E C 1.170 177.746 176.600 -0.039 0.000 1.069 288 E CA 0.491 56.867 56.400 -0.039 0.000 0.871 288 E CB 0.210 29.892 29.700 -0.029 0.000 0.991 288 E HN 0.563 nan 8.360 nan 0.000 0.481 289 T N -0.192 114.336 114.554 -0.045 0.000 3.041 289 T HA 0.024 4.371 4.350 -0.005 0.000 0.276 289 T C 0.420 175.089 174.700 -0.051 0.000 0.948 289 T CA -0.495 61.580 62.100 -0.042 0.000 0.885 289 T CB 0.462 69.308 68.868 -0.036 0.000 1.175 289 T HN -0.022 nan 8.240 nan 0.000 0.529 290 K N 3.242 123.605 120.400 -0.062 0.000 2.327 290 K HA -0.134 4.183 4.320 -0.005 0.000 0.254 290 K C -0.718 175.841 176.600 -0.069 0.000 1.251 290 K CA 0.865 57.106 56.287 -0.075 0.000 1.261 290 K CB -0.020 32.428 32.500 -0.087 0.000 0.766 290 K HN 0.251 nan 8.250 nan 0.000 0.510 291 K N 4.238 124.597 120.400 -0.068 0.000 2.339 291 K HA 0.177 4.494 4.320 -0.005 0.000 0.264 291 K C -0.328 176.231 176.600 -0.069 0.000 0.986 291 K CA -0.865 55.386 56.287 -0.061 0.000 0.866 291 K CB 1.586 34.055 32.500 -0.052 0.000 1.103 291 K HN 0.393 nan 8.250 nan 0.000 0.441 292 V N -0.138 119.737 119.914 -0.066 0.000 2.743 292 V HA 0.424 4.541 4.120 -0.005 0.000 0.301 292 V C 0.416 176.475 176.094 -0.059 0.000 1.057 292 V CA -0.571 61.688 62.300 -0.068 0.000 1.006 292 V CB 1.566 33.351 31.823 -0.064 0.000 1.024 292 V HN 0.715 nan 8.190 nan 0.000 0.473 293 T N 1.553 116.070 114.554 -0.061 0.000 2.849 293 T HA 0.220 4.567 4.350 -0.005 0.000 0.276 293 T C 1.434 176.108 174.700 -0.044 0.000 0.971 293 T CA 0.498 62.566 62.100 -0.053 0.000 0.949 293 T CB 1.467 70.300 68.868 -0.058 0.000 1.093 293 T HN 1.164 nan 8.240 nan 0.000 0.545 294 S N 0.271 115.948 115.700 -0.038 0.000 2.465 294 S HA -0.082 4.385 4.470 -0.005 0.000 0.241 294 S C 1.992 176.573 174.600 -0.032 0.000 1.000 294 S CA 1.810 59.991 58.200 -0.032 0.000 0.964 294 S CB -0.599 62.585 63.200 -0.027 0.000 0.763 294 S HN 0.644 nan 8.310 nan 0.000 0.512 295 S N -0.615 115.063 115.700 -0.037 0.000 2.548 295 S HA 0.326 4.792 4.470 -0.005 0.000 0.215 295 S C 1.226 175.803 174.600 -0.038 0.000 0.976 295 S CA 0.955 59.133 58.200 -0.035 0.000 0.908 295 S CB -0.512 62.664 63.200 -0.039 0.000 0.781 295 S HN 1.078 nan 8.310 nan 0.000 0.519 296 G N 0.472 109.247 108.800 -0.042 0.000 2.143 296 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.248 296 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.248 296 G C -0.028 174.839 174.900 -0.054 0.000 0.991 296 G CA 0.307 45.380 45.100 -0.044 0.000 0.689 296 G HN 0.592 nan 8.290 nan 0.000 0.522 297 V N 1.511 121.387 119.914 -0.064 0.000 2.581 297 V HA 0.573 4.690 4.120 -0.005 0.000 0.303 297 V C 1.358 177.391 176.094 -0.101 0.000 1.041 297 V CA -1.130 61.120 62.300 -0.082 0.000 0.907 297 V CB 1.801 33.573 31.823 -0.086 0.000 0.994 297 V HN 0.351 nan 8.190 nan 0.000 0.442 298 L N 3.629 124.778 121.223 -0.122 0.000 2.605 298 L HA -0.020 4.317 4.340 -0.005 0.000 0.296 298 L C -0.181 176.606 176.870 -0.138 0.000 1.255 298 L CA 0.215 54.974 54.840 -0.135 0.000 0.879 298 L CB -0.042 41.919 42.059 -0.163 0.000 1.124 298 L HN 0.449 nan 8.230 nan 0.000 0.507 299 L N 5.166 126.321 121.223 -0.114 0.000 2.280 299 L HA 0.476 4.813 4.340 -0.005 0.000 0.287 299 L C -0.725 176.087 176.870 -0.095 0.000 1.023 299 L CA 0.127 54.907 54.840 -0.101 0.000 0.819 299 L CB 0.995 43.010 42.059 -0.074 0.000 1.212 299 L HN 0.356 nan 8.230 nan 0.000 0.420 300 L N 5.524 126.684 121.223 -0.106 0.000 2.401 300 L HA 0.407 4.744 4.340 -0.005 0.000 0.263 300 L C -0.397 176.445 176.870 -0.047 0.000 1.004 300 L CA -0.489 54.305 54.840 -0.077 0.000 0.881 300 L CB 1.329 43.328 42.059 -0.099 0.000 1.219 300 L HN 0.601 nan 8.230 nan 0.000 0.441 301 D N 0.513 120.898 120.400 -0.025 0.000 2.388 301 D HA 0.080 4.717 4.640 -0.005 0.000 0.221 301 D C -0.131 176.182 176.300 0.020 0.000 1.133 301 D CA -0.157 53.839 54.000 -0.006 0.000 0.831 301 D CB 0.024 40.817 40.800 -0.011 0.000 0.962 301 D HN 0.566 nan 8.370 nan 0.000 0.502 302 N N -2.205 116.515 118.700 0.033 0.000 2.598 302 N HA 0.111 4.847 4.740 -0.005 0.000 0.263 302 N C -0.126 175.441 175.510 0.096 0.000 1.254 302 N CA -1.010 52.082 53.050 0.070 0.000 0.863 302 N CB 0.552 39.072 38.487 0.056 0.000 1.586 302 N HN -0.213 nan 8.380 nan 0.000 0.491 303 Y N 1.332 121.654 120.300 0.036 0.000 2.114 303 Y HA -0.231 4.316 4.550 -0.005 0.000 0.282 303 Y C 2.472 178.401 175.900 0.049 0.000 1.165 303 Y CA 2.628 60.756 58.100 0.047 0.000 1.148 303 Y CB -0.543 37.937 38.460 0.034 0.000 0.972 303 Y HN 0.725 nan 8.280 nan 0.000 0.504 304 S N -0.271 115.433 115.700 0.006 0.000 2.365 304 S HA -0.233 4.233 4.470 -0.005 0.000 0.225 304 S C 1.800 176.334 174.600 -0.110 0.000 1.039 304 S CA 2.010 60.172 58.200 -0.063 0.000 1.033 304 S CB -0.547 62.673 63.200 0.033 0.000 0.887 304 S HN 0.643 nan 8.310 nan 0.000 0.447 305 D N 0.498 120.862 120.400 -0.058 0.000 2.149 305 D HA -0.004 4.633 4.640 -0.005 0.000 0.201 305 D C 2.326 178.610 176.300 -0.026 0.000 0.972 305 D CA 0.783 54.760 54.000 -0.038 0.000 0.835 305 D CB -0.267 40.520 40.800 -0.021 0.000 0.966 305 D HN 0.469 nan 8.370 nan 0.000 0.476 306 R N 0.206 120.686 120.500 -0.033 0.000 2.073 306 R HA -0.087 4.250 4.340 -0.005 0.000 0.234 306 R C 2.299 178.585 176.300 -0.024 0.000 1.134 306 R CA 0.648 56.802 56.100 0.089 0.000 0.952 306 R CB -0.294 30.076 30.300 0.117 0.000 0.850 306 R HN 0.114 nan 8.270 nan 0.000 0.433 307 I N 1.245 121.616 120.570 -0.331 0.000 2.315 307 I HA -0.226 3.940 4.170 -0.005 0.000 0.248 307 I C 2.362 178.385 176.117 -0.155 0.000 1.117 307 I CA 1.476 62.565 61.300 -0.351 0.000 1.404 307 I CB -0.265 37.332 38.000 -0.671 0.000 1.071 307 I HN 0.155 nan 8.210 nan 0.000 0.419 308 Q N -0.323 119.407 119.800 -0.116 0.000 2.135 308 Q HA -0.186 4.151 4.340 -0.005 0.000 0.204 308 Q C 2.197 178.213 176.000 0.027 0.000 0.981 308 Q CA 2.104 57.883 55.803 -0.040 0.000 0.856 308 Q CB 0.036 28.754 28.738 -0.033 0.000 0.902 308 Q HN 0.454 nan 8.270 nan 0.000 0.425 309 V N 0.646 120.602 119.914 0.071 0.000 2.379 309 V HA -0.242 3.874 4.120 -0.005 0.000 0.245 309 V C 2.226 178.422 176.094 0.169 0.000 1.044 309 V CA 1.237 63.647 62.300 0.184 0.000 1.036 309 V CB -0.408 31.586 31.823 0.284 0.000 0.664 309 V HN 0.359 nan 8.190 nan 0.000 0.453 310 L N -0.511 120.712 121.223 -0.000 0.000 2.083 310 L HA -0.224 4.112 4.340 -0.005 0.000 0.209 310 L C 2.682 179.514 176.870 -0.063 0.000 1.083 310 L CA 1.591 56.352 54.840 -0.132 0.000 0.752 310 L CB -0.575 41.324 42.059 -0.267 0.000 0.899 310 L HN 0.375 nan 8.230 nan 0.000 0.433 311 Q N -0.318 119.462 119.800 -0.034 0.000 2.050 311 Q HA -0.170 4.167 4.340 -0.005 0.000 0.202 311 Q C 2.027 178.030 176.000 0.006 0.000 0.980 311 Q CA 1.333 57.124 55.803 -0.021 0.000 0.840 311 Q CB -0.102 28.621 28.738 -0.025 0.000 0.898 311 Q HN 0.494 nan 8.270 nan 0.000 0.424 312 N N 0.357 119.085 118.700 0.045 0.000 2.270 312 N HA -0.116 4.621 4.740 -0.005 0.000 0.181 312 N C 1.697 177.122 175.510 -0.142 0.000 1.016 312 N CA 0.848 53.939 53.050 0.069 0.000 0.870 312 N CB -0.091 38.506 38.487 0.183 0.000 0.979 312 N HN 0.281 nan 8.380 nan 0.000 0.431 313 M N 0.754 120.250 119.600 -0.174 0.000 2.059 313 M HA -0.137 4.340 4.480 -0.005 0.000 0.259 313 M C 1.820 177.892 176.300 -0.381 0.000 1.072 313 M CA 1.475 56.456 55.300 -0.533 0.000 1.117 313 M CB -0.062 32.429 32.600 -0.181 0.000 1.320 313 M HN -0.159 nan 8.290 nan 0.000 0.408 314 V N 0.010 119.812 119.914 -0.188 0.000 2.490 314 V HA -0.283 3.834 4.120 -0.005 0.000 0.250 314 V C 2.385 178.408 176.094 -0.119 0.000 1.061 314 V CA 2.269 64.480 62.300 -0.149 0.000 1.064 314 V CB -1.294 30.465 31.823 -0.105 0.000 0.670 314 V HN 0.626 nan 8.190 nan 0.000 0.461 315 H N -0.602 118.356 119.070 -0.186 0.000 2.389 315 H HA -0.144 4.409 4.556 -0.005 0.000 0.299 315 H C 2.204 177.433 175.328 -0.166 0.000 1.081 315 H CA 2.050 58.024 56.048 -0.123 0.000 1.345 315 H CB -0.525 29.199 29.762 -0.063 0.000 1.393 315 H HN 0.416 nan 8.280 nan 0.000 0.520 316 C N 0.300 119.333 119.300 -0.445 0.000 2.440 316 C HA 0.090 4.546 4.460 -0.005 0.000 0.278 316 C C 3.080 177.991 174.990 -0.132 0.000 1.295 316 C CA 0.882 59.502 59.018 -0.664 0.000 1.738 316 C CB -1.236 25.604 27.740 -1.500 0.000 1.987 316 C HN 0.772 nan 8.230 nan 0.000 0.492 317 A N 0.428 123.173 122.820 -0.126 0.000 1.933 317 A HA -0.227 4.090 4.320 -0.005 0.000 0.218 317 A C 1.839 179.396 177.584 -0.045 0.000 1.175 317 A CA 2.260 54.311 52.037 0.024 0.000 0.628 317 A CB -0.658 18.303 19.000 -0.066 0.000 0.814 317 A HN 0.564 nan 8.150 nan 0.000 0.444 318 D N -0.628 119.714 120.400 -0.095 0.000 2.178 318 D HA -0.030 4.606 4.640 -0.005 0.000 0.202 318 D C 0.940 177.293 176.300 0.089 0.000 0.974 318 D CA 0.764 54.754 54.000 -0.017 0.000 0.841 318 D CB -0.077 40.725 40.800 0.003 0.000 0.953 318 D HN 0.369 nan 8.370 nan 0.000 0.478 319 L N 0.427 121.669 121.223 0.032 0.000 3.108 319 L HA 0.246 4.582 4.340 -0.005 0.000 0.251 319 L C 0.922 177.920 176.870 0.213 0.000 1.315 319 L CA -0.118 54.779 54.840 0.095 0.000 1.048 319 L CB 0.405 42.426 42.059 -0.063 0.000 1.432 319 L HN 0.026 nan 8.230 nan 0.000 0.543 320 S N -3.436 112.364 115.700 0.167 0.000 2.539 320 S HA 0.054 4.521 4.470 -0.005 0.000 0.221 320 S C 1.320 175.864 174.600 -0.093 0.000 0.987 320 S CA -0.358 57.926 58.200 0.140 0.000 0.929 320 S CB 0.032 63.424 63.200 0.319 0.000 0.832 320 S HN 0.362 nan 8.310 nan 0.000 0.492 321 N N 3.591 122.230 118.700 -0.100 0.000 2.061 321 N HA -0.033 4.703 4.740 -0.005 0.000 0.193 321 N C -1.224 174.124 175.510 -0.270 0.000 1.030 321 N CA 1.555 54.568 53.050 -0.062 0.000 0.856 321 N CB -1.807 36.748 38.487 0.113 0.000 1.023 321 N HN 0.398 nan 8.380 nan 0.000 0.424 322 P HA -0.040 nan 4.420 nan 0.000 0.225 322 P C 0.974 177.847 177.300 -0.711 0.000 1.148 322 P CA 1.305 63.639 63.100 -1.277 0.000 0.779 322 P CB -0.137 31.187 31.700 -0.627 0.000 0.780 323 T N -5.382 108.913 114.554 -0.432 0.000 3.086 323 T HA 0.164 4.511 4.350 -0.005 0.000 0.250 323 T C 0.778 175.472 174.700 -0.011 0.000 1.074 323 T CA -0.138 61.790 62.100 -0.286 0.000 0.988 323 T CB -0.233 68.314 68.868 -0.534 0.000 0.988 323 T HN -0.174 nan 8.240 nan 0.000 0.530 324 K N 2.109 122.469 120.400 -0.067 0.000 2.090 324 K HA 0.470 4.787 4.320 -0.005 0.000 0.249 324 K C -2.863 173.772 176.600 0.059 0.000 0.995 324 K CA -2.888 53.391 56.287 -0.013 0.000 0.914 324 K CB 0.468 32.953 32.500 -0.026 0.000 1.057 324 K HN 0.001 nan 8.250 nan 0.000 0.462 325 P HA -0.096 nan 4.420 nan 0.000 0.261 325 P C 0.949 178.284 177.300 0.058 0.000 1.173 325 P CA 0.018 63.152 63.100 0.057 0.000 0.760 325 P CB 0.337 32.074 31.700 0.061 0.000 0.783 326 L N 4.676 125.899 121.223 -0.000 0.000 2.123 326 L HA -0.293 4.043 4.340 -0.005 0.000 0.217 326 L C 2.266 179.054 176.870 -0.137 0.000 1.081 326 L CA 2.047 56.829 54.840 -0.097 0.000 0.772 326 L CB -1.119 40.721 42.059 -0.364 0.000 0.890 326 L HN 0.479 nan 8.230 nan 0.000 0.437 327 Q N -1.132 118.597 119.800 -0.118 0.000 2.096 327 Q HA -0.230 4.107 4.340 -0.005 0.000 0.204 327 Q C 2.169 178.104 176.000 -0.107 0.000 0.982 327 Q CA 2.307 58.028 55.803 -0.136 0.000 0.850 327 Q CB -0.141 28.536 28.738 -0.102 0.000 0.901 327 Q HN 0.661 nan 8.270 nan 0.000 0.422 328 L N -0.916 120.318 121.223 0.019 0.000 2.084 328 L HA -0.115 4.222 4.340 -0.005 0.000 0.202 328 L C 2.422 179.405 176.870 0.187 0.000 1.074 328 L CA 0.828 55.721 54.840 0.089 0.000 0.757 328 L CB -0.791 41.410 42.059 0.236 0.000 0.918 328 L HN 0.287 nan 8.230 nan 0.000 0.444 329 Y N 1.619 122.018 120.300 0.164 0.000 2.139 329 Y HA -0.298 4.248 4.550 -0.006 0.000 0.282 329 Y C 2.722 178.743 175.900 0.201 0.000 1.179 329 Y CA 1.521 59.782 58.100 0.268 0.000 1.161 329 Y CB -0.383 38.188 38.460 0.185 0.000 0.970 329 Y HN 0.046 nan 8.280 nan 0.000 0.511 330 R N -0.113 120.376 120.500 -0.018 0.000 2.115 330 R HA -0.159 4.178 4.340 -0.005 0.000 0.230 330 R C 2.199 178.406 176.300 -0.154 0.000 1.111 330 R CA 1.590 57.598 56.100 -0.152 0.000 0.976 330 R CB -0.310 29.836 30.300 -0.257 0.000 0.870 330 R HN 0.581 nan 8.270 nan 0.000 0.445 331 Q N -0.964 118.667 119.800 -0.281 0.000 2.123 331 Q HA -0.158 4.179 4.340 -0.005 0.000 0.199 331 Q C 1.876 177.700 176.000 -0.294 0.000 0.966 331 Q CA 1.382 56.868 55.803 -0.529 0.000 0.845 331 Q CB -0.114 27.891 28.738 -1.221 0.000 0.907 331 Q HN 0.440 nan 8.270 nan 0.000 0.439 332 W N 0.542 121.892 121.300 0.082 0.000 2.358 332 W HA -0.152 4.505 4.660 -0.005 0.000 0.303 332 W C 2.417 178.994 176.519 0.096 0.000 1.208 332 W CA 1.003 58.491 57.345 0.238 0.000 1.274 332 W CB -0.222 29.465 29.460 0.378 0.000 1.138 332 W HN 0.079 nan 8.180 nan 0.000 0.515 333 T N 0.098 114.772 114.554 0.200 0.000 2.708 333 T HA -0.209 4.137 4.350 -0.005 0.000 0.266 333 T C 1.119 175.757 174.700 -0.103 0.000 1.037 333 T CA 1.789 63.866 62.100 -0.039 0.000 1.146 333 T CB -0.562 68.225 68.868 -0.134 0.000 0.865 333 T HN 0.071 nan 8.240 nan 0.000 0.435 334 D N 0.887 121.245 120.400 -0.070 0.000 2.149 334 D HA -0.057 4.580 4.640 -0.005 0.000 0.198 334 D C 2.380 178.624 176.300 -0.094 0.000 0.990 334 D CA 0.975 54.920 54.000 -0.091 0.000 0.839 334 D CB -0.206 40.537 40.800 -0.095 0.000 0.948 334 D HN 0.350 nan 8.370 nan 0.000 0.460 335 R N -0.076 120.412 120.500 -0.021 0.000 2.066 335 R HA -0.059 4.278 4.340 -0.005 0.000 0.232 335 R C 2.350 178.641 176.300 -0.015 0.000 1.131 335 R CA 0.478 56.608 56.100 0.050 0.000 0.955 335 R CB -0.302 30.125 30.300 0.212 0.000 0.851 335 R HN 0.111 nan 8.270 nan 0.000 0.432 336 I N 0.595 121.084 120.570 -0.135 0.000 2.226 336 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 336 I C 1.866 177.510 176.117 -0.788 0.000 1.100 336 I CA 1.557 62.468 61.300 -0.650 0.000 1.374 336 I CB -0.029 37.312 38.000 -1.098 0.000 1.057 336 I HN 0.113 nan 8.210 nan 0.000 0.413 337 M N -0.236 118.975 119.600 -0.649 0.000 2.117 337 M HA -0.214 4.263 4.480 -0.005 0.000 0.262 337 M C 2.247 178.145 176.300 -0.669 0.000 1.065 337 M CA 1.541 56.365 55.300 -0.794 0.000 1.114 337 M CB -1.525 30.670 32.600 -0.676 0.000 1.361 337 M HN 0.388 nan 8.290 nan 0.000 0.408 338 E N 0.145 120.166 120.200 -0.299 0.000 2.110 338 E HA -0.232 4.115 4.350 -0.005 0.000 0.193 338 E C 1.963 178.558 176.600 -0.008 0.000 0.988 338 E CA 1.300 57.659 56.400 -0.068 0.000 0.804 338 E CB 0.060 29.753 29.700 -0.010 0.000 0.745 338 E HN 0.587 nan 8.360 nan 0.000 0.458 339 E N -0.718 119.458 120.200 -0.039 0.000 2.072 339 E HA -0.165 4.182 4.350 -0.005 0.000 0.191 339 E C 1.800 178.516 176.600 0.194 0.000 0.985 339 E CA 0.790 57.237 56.400 0.078 0.000 0.801 339 E CB -0.046 29.713 29.700 0.098 0.000 0.750 339 E HN 0.216 nan 8.360 nan 0.000 0.452 340 F N 0.213 120.064 119.950 -0.165 0.000 2.102 340 F HA -0.150 4.373 4.527 -0.005 0.000 0.298 340 F C 2.106 177.907 175.800 0.002 0.000 1.105 340 F CA 0.828 58.740 58.000 -0.146 0.000 1.239 340 F CB -0.972 37.859 39.000 -0.282 0.000 0.991 340 F HN 0.107 nan 8.300 nan 0.000 0.474 341 F N 0.279 120.316 119.950 0.145 0.000 2.171 341 F HA -0.145 4.379 4.527 -0.006 0.000 0.300 341 F C 2.564 178.372 175.800 0.014 0.000 1.090 341 F CA 1.067 59.091 58.000 0.040 0.000 1.293 341 F CB -1.345 37.653 39.000 -0.003 0.000 1.013 341 F HN -0.043 nan 8.300 nan 0.000 0.486 342 R N 0.395 121.022 120.500 0.212 0.000 2.096 342 R HA -0.196 4.141 4.340 -0.005 0.000 0.235 342 R C 2.250 178.579 176.300 0.048 0.000 1.127 342 R CA 1.498 57.663 56.100 0.108 0.000 0.968 342 R CB -0.328 30.021 30.300 0.082 0.000 0.861 342 R HN 0.383 nan 8.270 nan 0.000 0.440 343 Q N -0.653 119.164 119.800 0.028 0.000 2.079 343 Q HA -0.098 4.239 4.340 -0.005 0.000 0.200 343 Q C 1.867 177.867 176.000 0.000 0.000 0.974 343 Q CA 1.651 57.399 55.803 -0.091 0.000 0.840 343 Q CB -0.206 28.445 28.738 -0.144 0.000 0.898 343 Q HN 0.492 nan 8.270 nan 0.000 0.430 344 G N 0.741 109.583 108.800 0.071 0.000 2.440 344 G HA2 -0.278 3.678 3.960 -0.005 0.000 0.218 344 G HA3 -0.278 3.678 3.960 -0.005 0.000 0.218 344 G C 0.929 175.875 174.900 0.076 0.000 1.154 344 G CA 1.116 46.269 45.100 0.088 0.000 0.767 344 G HN 0.385 nan 8.290 nan 0.000 0.552 345 D N 0.151 120.590 120.400 0.065 0.000 2.178 345 D HA -0.030 4.606 4.640 -0.005 0.000 0.201 345 D C 2.643 178.990 176.300 0.077 0.000 0.980 345 D CA 0.448 54.482 54.000 0.056 0.000 0.842 345 D CB -0.171 40.654 40.800 0.043 0.000 0.948 345 D HN 0.229 nan 8.370 nan 0.000 0.472 346 R N 0.587 121.137 120.500 0.083 0.000 2.075 346 R HA -0.056 4.281 4.340 -0.005 0.000 0.232 346 R C 2.099 178.523 176.300 0.207 0.000 1.126 346 R CA 0.835 57.015 56.100 0.133 0.000 0.963 346 R CB -0.137 30.221 30.300 0.096 0.000 0.858 346 R HN 0.367 nan 8.270 nan 0.000 0.435 347 E N 0.140 120.472 120.200 0.220 0.000 2.106 347 E HA -0.177 4.170 4.350 -0.005 0.000 0.192 347 E C 2.101 178.770 176.600 0.115 0.000 0.984 347 E CA 0.730 57.254 56.400 0.206 0.000 0.806 347 E CB -0.103 29.711 29.700 0.189 0.000 0.750 347 E HN 0.206 nan 8.360 nan 0.000 0.458 348 R N 1.327 121.885 120.500 0.097 0.000 2.081 348 R HA -0.168 4.168 4.340 -0.005 0.000 0.235 348 R C 1.950 178.290 176.300 0.066 0.000 1.131 348 R CA 1.431 57.575 56.100 0.075 0.000 0.960 348 R CB 0.049 30.395 30.300 0.078 0.000 0.856 348 R HN 0.177 nan 8.270 nan 0.000 0.436 349 E N 0.002 120.246 120.200 0.074 0.000 2.058 349 E HA -0.214 4.133 4.350 -0.005 0.000 0.194 349 E C 2.011 178.643 176.600 0.054 0.000 0.997 349 E CA 1.378 57.816 56.400 0.063 0.000 0.801 349 E CB -0.004 29.740 29.700 0.073 0.000 0.746 349 E HN 0.334 nan 8.360 nan 0.000 0.450 350 R N -0.697 119.841 120.500 0.064 0.000 2.307 350 R HA 0.040 4.377 4.340 -0.005 0.000 0.199 350 R C 1.156 177.468 176.300 0.021 0.000 1.000 350 R CA 0.515 56.638 56.100 0.039 0.000 1.023 350 R CB 0.315 30.636 30.300 0.035 0.000 0.908 350 R HN 0.270 nan 8.270 nan 0.000 0.473 351 G N 0.934 109.752 108.800 0.029 0.000 2.147 351 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.244 351 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.244 351 G C 0.103 175.011 174.900 0.013 0.000 1.005 351 G CA 0.124 45.235 45.100 0.019 0.000 0.713 351 G HN 0.165 nan 8.290 nan 0.000 0.515 352 M N -0.071 119.541 119.600 0.020 0.000 2.283 352 M HA 0.409 4.886 4.480 -0.005 0.000 0.314 352 M C 0.716 177.032 176.300 0.026 0.000 1.153 352 M CA -0.527 54.779 55.300 0.010 0.000 1.084 352 M CB 0.827 33.429 32.600 0.004 0.000 1.468 352 M HN 0.275 nan 8.290 nan 0.000 0.474 353 E N 1.627 121.838 120.200 0.018 0.000 2.344 353 E HA 0.179 4.526 4.350 -0.005 0.000 0.270 353 E C -1.176 175.447 176.600 0.038 0.000 1.021 353 E CA -0.298 56.116 56.400 0.023 0.000 0.887 353 E CB 0.542 30.250 29.700 0.012 0.000 0.997 353 E HN 0.455 nan 8.360 nan 0.000 0.429 354 I N 3.963 124.558 120.570 0.042 0.000 2.517 354 I HA -0.008 4.159 4.170 -0.005 0.000 0.285 354 I C 0.606 176.741 176.117 0.029 0.000 1.106 354 I CA -0.171 61.159 61.300 0.049 0.000 1.402 354 I CB 0.981 39.013 38.000 0.054 0.000 1.399 354 I HN 0.462 nan 8.210 nan 0.000 0.535 355 S N 7.421 123.131 115.700 0.016 0.000 2.576 355 S HA 0.112 4.578 4.470 -0.005 0.000 0.272 355 S C -2.120 172.454 174.600 -0.043 0.000 1.352 355 S CA -0.755 57.427 58.200 -0.030 0.000 1.021 355 S CB 0.050 63.202 63.200 -0.080 0.000 0.887 355 S HN 0.427 nan 8.310 nan 0.000 0.542 356 P HA 0.075 nan 4.420 nan 0.000 0.262 356 P C 0.305 177.581 177.300 -0.039 0.000 1.182 356 P CA 0.604 63.682 63.100 -0.037 0.000 0.761 356 P CB 0.029 31.702 31.700 -0.045 0.000 0.795 357 M N -0.175 119.457 119.600 0.052 0.000 2.907 357 M HA -0.256 4.221 4.480 -0.005 0.000 0.186 357 M C 0.100 176.544 176.300 0.240 0.000 0.631 357 M CA 0.640 56.028 55.300 0.147 0.000 0.700 357 M CB -2.672 30.028 32.600 0.167 0.000 2.523 357 M HN 0.348 nan 8.290 nan 0.000 0.323 358 C N 0.021 119.421 119.300 0.166 0.000 3.038 358 C HA 0.196 4.653 4.460 -0.005 0.000 0.279 358 C C 0.924 176.093 174.990 0.298 0.000 1.276 358 C CA -0.187 58.979 59.018 0.246 0.000 1.697 358 C CB -0.407 27.357 27.740 0.039 0.000 2.032 358 C HN 0.445 nan 8.230 nan 0.000 0.636 359 D N 1.674 122.194 120.400 0.200 0.000 2.428 359 D HA 0.097 4.733 4.640 -0.005 0.000 0.221 359 D C 1.291 177.466 176.300 -0.207 0.000 1.123 359 D CA -0.053 53.961 54.000 0.023 0.000 0.869 359 D CB 0.705 41.530 40.800 0.042 0.000 1.032 359 D HN 0.487 nan 8.370 nan 0.000 0.506 360 K N 3.051 123.039 120.400 -0.686 0.000 2.360 360 K HA -0.156 4.161 4.320 -0.005 0.000 0.201 360 K C 0.678 176.851 176.600 -0.711 0.000 1.046 360 K CA 0.971 56.451 56.287 -1.345 0.000 0.945 360 K CB -0.066 31.584 32.500 -1.417 0.000 0.750 360 K HN 0.416 nan 8.250 nan 0.000 0.464 361 H N 0.646 119.564 119.070 -0.253 0.000 2.551 361 H HA 0.168 4.721 4.556 -0.005 0.000 0.266 361 H C -0.023 175.254 175.328 -0.085 0.000 0.977 361 H CA 0.359 56.322 56.048 -0.142 0.000 1.163 361 H CB 0.303 30.010 29.762 -0.093 0.000 1.381 361 H HN 0.271 nan 8.280 nan 0.000 0.581 362 N N 0.475 119.182 118.700 0.011 0.000 2.700 362 N HA 0.324 5.061 4.740 -0.005 0.000 0.242 362 N C -0.984 174.557 175.510 0.053 0.000 1.541 362 N CA -0.004 53.068 53.050 0.037 0.000 0.764 362 N CB 1.461 39.978 38.487 0.049 0.000 1.319 362 N HN 0.105 nan 8.380 nan 0.000 0.518 363 A N -0.048 122.809 122.820 0.063 0.000 2.350 363 A HA 0.832 5.149 4.320 -0.005 0.000 0.318 363 A C -0.066 177.594 177.584 0.127 0.000 1.132 363 A CA -0.522 51.608 52.037 0.156 0.000 0.811 363 A CB 1.031 20.243 19.000 0.353 0.000 1.313 363 A HN 0.106 nan 8.150 nan 0.000 0.454 364 S N 0.859 116.635 115.700 0.126 0.000 2.300 364 S HA 0.238 4.705 4.470 -0.005 0.000 0.172 364 S C 0.969 175.620 174.600 0.085 0.000 1.484 364 S CA -0.376 57.879 58.200 0.092 0.000 1.265 364 S CB 0.417 63.659 63.200 0.068 0.000 1.313 364 S HN 0.533 nan 8.310 nan 0.000 0.387 365 V N 1.672 121.648 119.914 0.103 0.000 2.233 365 V HA -0.308 3.808 4.120 -0.005 0.000 0.252 365 V C 2.370 178.485 176.094 0.035 0.000 1.063 365 V CA 2.210 64.541 62.300 0.051 0.000 1.032 365 V CB -0.647 31.225 31.823 0.082 0.000 0.645 365 V HN 0.507 nan 8.190 nan 0.000 0.446 366 E N 0.371 120.643 120.200 0.119 0.000 2.038 366 E HA -0.212 4.135 4.350 -0.005 0.000 0.195 366 E C 2.163 178.828 176.600 0.108 0.000 1.000 366 E CA 1.485 58.004 56.400 0.199 0.000 0.803 366 E CB -0.407 29.405 29.700 0.186 0.000 0.750 366 E HN 0.624 nan 8.360 nan 0.000 0.448 367 K N 0.349 120.799 120.400 0.083 0.000 2.057 367 K HA -0.034 4.282 4.320 -0.005 0.000 0.207 367 K C 2.367 179.004 176.600 0.062 0.000 1.049 367 K CA 1.407 57.738 56.287 0.074 0.000 0.931 367 K CB -0.185 32.353 32.500 0.063 0.000 0.714 367 K HN -0.043 nan 8.250 nan 0.000 0.440 368 S N 1.099 116.821 115.700 0.038 0.000 2.368 368 S HA -0.135 4.332 4.470 -0.005 0.000 0.225 368 S C 1.941 176.570 174.600 0.047 0.000 1.030 368 S CA 1.022 59.240 58.200 0.029 0.000 0.999 368 S CB -0.137 63.062 63.200 -0.002 0.000 0.844 368 S HN 0.246 nan 8.310 nan 0.000 0.459 369 Q N 0.866 120.645 119.800 -0.035 0.000 2.061 369 Q HA -0.046 4.291 4.340 -0.005 0.000 0.204 369 Q C 2.476 178.551 176.000 0.125 0.000 0.984 369 Q CA 1.102 56.884 55.803 -0.035 0.000 0.846 369 Q CB -0.980 27.440 28.738 -0.531 0.000 0.902 369 Q HN 0.432 nan 8.270 nan 0.000 0.421 370 V N 0.367 120.347 119.914 0.109 0.000 2.332 370 V HA -0.224 3.893 4.120 -0.005 0.000 0.248 370 V C 2.303 178.515 176.094 0.198 0.000 1.055 370 V CA 2.000 64.402 62.300 0.169 0.000 1.038 370 V CB -1.223 30.695 31.823 0.158 0.000 0.651 370 V HN 0.464 nan 8.190 nan 0.000 0.450 371 G N -1.048 107.866 108.800 0.189 0.000 2.408 371 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.217 371 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.217 371 G C 1.520 176.601 174.900 0.301 0.000 1.150 371 G CA 0.851 46.083 45.100 0.221 0.000 0.776 371 G HN 0.461 nan 8.290 nan 0.000 0.542 372 F N 1.597 121.602 119.950 0.091 0.000 2.102 372 F HA 0.025 4.548 4.527 -0.006 0.000 0.298 372 F C 2.421 178.303 175.800 0.137 0.000 1.105 372 F CA 0.815 58.867 58.000 0.087 0.000 1.239 372 F CB -0.352 38.670 39.000 0.036 0.000 0.991 372 F HN 0.112 nan 8.300 nan 0.000 0.474 373 I N -0.009 120.599 120.570 0.065 0.000 2.202 373 I HA -0.284 3.883 4.170 -0.005 0.000 0.242 373 I C 2.157 178.324 176.117 0.085 0.000 1.091 373 I CA 1.510 62.797 61.300 -0.022 0.000 1.368 373 I CB -0.614 37.441 38.000 0.092 0.000 1.058 373 I HN 0.051 nan 8.210 nan 0.000 0.410 374 D N 0.319 120.815 120.400 0.159 0.000 2.123 374 D HA -0.199 4.438 4.640 -0.005 0.000 0.196 374 D C 1.898 178.244 176.300 0.076 0.000 0.992 374 D CA 1.809 55.878 54.000 0.114 0.000 0.833 374 D CB -0.174 40.725 40.800 0.164 0.000 0.954 374 D HN 0.378 nan 8.370 nan 0.000 0.455 375 Y N -0.623 119.718 120.300 0.069 0.000 2.478 375 Y HA 0.268 4.815 4.550 -0.005 0.000 0.261 375 Y C 1.974 177.930 175.900 0.094 0.000 1.127 375 Y CA 0.094 58.248 58.100 0.089 0.000 1.288 375 Y CB 0.521 39.042 38.460 0.103 0.000 1.084 375 Y HN -0.042 nan 8.280 nan 0.000 0.530 376 I N -3.197 117.462 120.570 0.147 0.000 3.680 376 I HA -0.059 4.108 4.170 -0.005 0.000 0.261 376 I C 1.675 177.753 176.117 -0.064 0.000 1.121 376 I CA 0.214 61.531 61.300 0.028 0.000 1.429 376 I CB -0.220 37.703 38.000 -0.129 0.000 1.719 376 I HN -0.299 nan 8.210 nan 0.000 0.413 377 V N 1.716 121.446 119.914 -0.307 0.000 2.233 377 V HA -0.320 3.797 4.120 -0.005 0.000 0.247 377 V C 2.500 178.639 176.094 0.076 0.000 1.050 377 V CA 2.471 64.653 62.300 -0.197 0.000 1.010 377 V CB -1.003 30.561 31.823 -0.431 0.000 0.637 377 V HN 0.493 nan 8.190 nan 0.000 0.444 378 H N 0.936 120.007 119.070 0.002 0.000 2.353 378 H HA -0.095 4.458 4.556 -0.005 0.000 0.300 378 H C 0.001 175.391 175.328 0.103 0.000 1.090 378 H CA 2.183 58.273 56.048 0.070 0.000 1.327 378 H CB -1.068 28.713 29.762 0.033 0.000 1.383 378 H HN 0.324 nan 8.280 nan 0.000 0.508 379 P HA -0.138 nan 4.420 nan 0.000 0.217 379 P C 1.906 179.284 177.300 0.130 0.000 1.150 379 P CA 0.880 64.098 63.100 0.198 0.000 0.832 379 P CB -0.109 31.696 31.700 0.175 0.000 0.787 380 L N -1.817 119.483 121.223 0.129 0.000 2.023 380 L HA 0.012 4.348 4.340 -0.005 0.000 0.205 380 L C 2.030 178.885 176.870 -0.024 0.000 1.073 380 L CA 1.710 56.585 54.840 0.059 0.000 0.745 380 L CB -1.498 40.591 42.059 0.050 0.000 0.900 380 L HN -0.076 nan 8.230 nan 0.000 0.435 381 W N 0.636 121.906 121.300 -0.050 0.000 2.392 381 W HA -0.148 4.509 4.660 -0.005 0.000 0.279 381 W C 2.660 179.152 176.519 -0.044 0.000 1.225 381 W CA 1.635 58.945 57.345 -0.058 0.000 1.233 381 W CB -0.085 29.277 29.460 -0.163 0.000 1.122 381 W HN 0.363 nan 8.180 nan 0.000 0.561 382 E N -0.418 119.812 120.200 0.050 0.000 2.047 382 E HA -0.195 4.152 4.350 -0.005 0.000 0.191 382 E C 1.864 178.503 176.600 0.066 0.000 0.987 382 E CA 2.031 58.432 56.400 0.003 0.000 0.799 382 E CB -0.219 29.468 29.700 -0.020 0.000 0.752 382 E HN 0.079 nan 8.360 nan 0.000 0.449 383 T N 0.927 115.521 114.554 0.066 0.000 2.788 383 T HA -0.184 4.163 4.350 -0.005 0.000 0.268 383 T C 1.244 175.966 174.700 0.036 0.000 1.044 383 T CA 1.184 63.311 62.100 0.044 0.000 1.139 383 T CB -0.448 68.443 68.868 0.038 0.000 0.867 383 T HN 0.444 nan 8.240 nan 0.000 0.454 384 W N 2.060 123.288 121.300 -0.119 0.000 2.388 384 W HA -0.045 4.612 4.660 -0.005 0.000 0.294 384 W C 2.408 178.883 176.519 -0.073 0.000 1.212 384 W CA 1.070 58.319 57.345 -0.159 0.000 1.271 384 W CB -0.474 28.762 29.460 -0.373 0.000 1.126 384 W HN 0.301 nan 8.180 nan 0.000 0.535 385 A N 0.516 123.402 122.820 0.111 0.000 1.972 385 A HA -0.231 4.086 4.320 -0.005 0.000 0.219 385 A C 1.617 179.185 177.584 -0.027 0.000 1.169 385 A CA 2.114 54.179 52.037 0.047 0.000 0.635 385 A CB -0.962 18.090 19.000 0.086 0.000 0.810 385 A HN 0.209 nan 8.150 nan 0.000 0.446 386 D N -0.826 119.566 120.400 -0.014 0.000 2.178 386 D HA -0.078 4.559 4.640 -0.005 0.000 0.202 386 D C 1.761 178.008 176.300 -0.089 0.000 0.974 386 D CA 0.783 54.785 54.000 0.003 0.000 0.841 386 D CB -0.156 40.639 40.800 -0.008 0.000 0.953 386 D HN 0.344 nan 8.370 nan 0.000 0.478 387 L N 0.311 121.395 121.223 -0.232 0.000 2.072 387 L HA -0.060 4.276 4.340 -0.005 0.000 0.205 387 L C 1.707 178.370 176.870 -0.345 0.000 1.079 387 L CA 1.229 55.866 54.840 -0.339 0.000 0.752 387 L CB -0.091 41.632 42.059 -0.560 0.000 0.906 387 L HN 0.060 nan 8.230 nan 0.000 0.436 388 V N -3.149 116.521 119.914 -0.407 0.000 3.271 388 V HA 0.215 4.332 4.120 -0.005 0.000 0.327 388 V C 0.895 176.927 176.094 -0.104 0.000 1.389 388 V CA -0.699 61.436 62.300 -0.274 0.000 1.156 388 V CB -1.473 30.153 31.823 -0.328 0.000 1.103 388 V HN 0.361 nan 8.190 nan 0.000 0.453 389 H N 4.372 123.350 119.070 -0.152 0.000 3.140 389 H HA 0.103 4.655 4.556 -0.006 0.000 0.316 389 H C -1.723 173.562 175.328 -0.072 0.000 0.986 389 H CA -0.080 55.914 56.048 -0.090 0.000 1.397 389 H CB 1.752 31.468 29.762 -0.077 0.000 1.377 389 H HN 0.355 nan 8.280 nan 0.000 0.585 390 P HA 0.088 nan 4.420 nan 0.000 0.263 390 P C 0.293 177.456 177.300 -0.228 0.000 1.448 390 P CA -0.193 62.621 63.100 -0.477 0.000 0.983 390 P CB 0.486 31.944 31.700 -0.403 0.000 1.481 391 D N 2.213 122.543 120.400 -0.117 0.000 2.157 391 D HA -0.189 4.448 4.640 -0.005 0.000 0.191 391 D C 1.617 177.876 176.300 -0.067 0.000 1.004 391 D CA 2.015 55.974 54.000 -0.069 0.000 0.854 391 D CB -0.598 40.182 40.800 -0.033 0.000 0.936 391 D HN 0.247 nan 8.370 nan 0.000 0.446 392 A N -0.063 122.729 122.820 -0.046 0.000 2.462 392 A HA 0.132 4.448 4.320 -0.005 0.000 0.261 392 A C 1.637 179.173 177.584 -0.080 0.000 1.323 392 A CA -0.104 51.921 52.037 -0.020 0.000 0.913 392 A CB 0.089 19.215 19.000 0.211 0.000 1.028 392 A HN -0.021 nan 8.150 nan 0.000 0.511 393 Q N 0.974 120.696 119.800 -0.129 0.000 2.084 393 Q HA -0.183 4.154 4.340 -0.005 0.000 0.202 393 Q C 1.059 176.997 176.000 -0.104 0.000 0.978 393 Q CA 2.362 58.088 55.803 -0.129 0.000 0.844 393 Q CB -0.165 28.479 28.738 -0.157 0.000 0.898 393 Q HN 0.616 nan 8.270 nan 0.000 0.426 394 D N -0.408 119.925 120.400 -0.112 0.000 2.144 394 D HA -0.108 4.529 4.640 -0.005 0.000 0.200 394 D C 1.903 178.116 176.300 -0.145 0.000 0.978 394 D CA 1.054 54.993 54.000 -0.101 0.000 0.833 394 D CB -0.081 40.667 40.800 -0.087 0.000 0.961 394 D HN 0.374 nan 8.370 nan 0.000 0.470 395 I N 0.715 121.138 120.570 -0.244 0.000 2.226 395 I HA -0.238 3.929 4.170 -0.005 0.000 0.245 395 I C 2.566 178.506 176.117 -0.295 0.000 1.100 395 I CA 0.657 61.722 61.300 -0.392 0.000 1.374 395 I CB -0.142 37.456 38.000 -0.670 0.000 1.057 395 I HN -0.007 nan 8.210 nan 0.000 0.413 396 L N 0.419 121.531 121.223 -0.185 0.000 2.017 396 L HA -0.259 4.078 4.340 -0.005 0.000 0.208 396 L C 2.294 179.127 176.870 -0.063 0.000 1.073 396 L CA 1.506 56.272 54.840 -0.122 0.000 0.745 396 L CB -0.610 41.413 42.059 -0.060 0.000 0.894 396 L HN 0.306 nan 8.230 nan 0.000 0.432 397 D N -0.717 119.656 120.400 -0.044 0.000 2.133 397 D HA -0.185 4.452 4.640 -0.005 0.000 0.195 397 D C 2.033 178.333 176.300 0.001 0.000 0.997 397 D CA 1.952 55.949 54.000 -0.005 0.000 0.840 397 D CB -0.418 40.377 40.800 -0.009 0.000 0.947 397 D HN 0.332 nan 8.370 nan 0.000 0.452 398 T N 1.468 116.003 114.554 -0.032 0.000 2.746 398 T HA -0.153 4.194 4.350 -0.005 0.000 0.267 398 T C 1.966 176.656 174.700 -0.016 0.000 1.039 398 T CA 0.668 62.759 62.100 -0.015 0.000 1.142 398 T CB -0.362 68.493 68.868 -0.022 0.000 0.866 398 T HN 0.045 nan 8.240 nan 0.000 0.444 399 L N 1.545 122.723 121.223 -0.074 0.000 1.976 399 L HA -0.054 4.283 4.340 -0.005 0.000 0.209 399 L C 2.332 179.241 176.870 0.065 0.000 1.071 399 L CA 1.852 56.649 54.840 -0.072 0.000 0.746 399 L CB -0.786 41.179 42.059 -0.156 0.000 0.890 399 L HN 0.225 nan 8.230 nan 0.000 0.432 400 E N -0.556 119.709 120.200 0.108 0.000 2.160 400 E HA -0.244 4.103 4.350 -0.005 0.000 0.195 400 E C 1.744 178.425 176.600 0.135 0.000 0.991 400 E CA 1.384 57.874 56.400 0.150 0.000 0.810 400 E CB -0.167 29.622 29.700 0.147 0.000 0.742 400 E HN 0.596 nan 8.360 nan 0.000 0.466 401 D N 0.393 120.863 120.400 0.116 0.000 2.084 401 D HA -0.105 4.531 4.640 -0.005 0.000 0.196 401 D C 1.687 178.114 176.300 0.212 0.000 0.985 401 D CA 0.769 54.851 54.000 0.136 0.000 0.826 401 D CB -0.247 40.613 40.800 0.099 0.000 0.978 401 D HN 0.044 nan 8.370 nan 0.000 0.456 402 N N 0.643 119.474 118.700 0.219 0.000 2.149 402 N HA -0.168 4.568 4.740 -0.005 0.000 0.188 402 N C 1.782 177.593 175.510 0.501 0.000 1.019 402 N CA 0.507 53.780 53.050 0.370 0.000 0.857 402 N CB -0.182 38.524 38.487 0.365 0.000 0.997 402 N HN 0.105 nan 8.380 nan 0.000 0.426 403 R N 1.622 122.333 120.500 0.352 0.000 2.096 403 R HA -0.125 4.212 4.340 -0.005 0.000 0.240 403 R C 1.423 177.907 176.300 0.308 0.000 1.139 403 R CA 1.354 57.648 56.100 0.323 0.000 0.952 403 R CB -0.208 30.215 30.300 0.205 0.000 0.854 403 R HN 0.202 nan 8.270 nan 0.000 0.436 404 E N -0.636 119.711 120.200 0.245 0.000 2.077 404 E HA -0.200 4.147 4.350 -0.005 0.000 0.193 404 E C 1.637 178.360 176.600 0.205 0.000 0.989 404 E CA 0.953 57.465 56.400 0.187 0.000 0.800 404 E CB -0.660 29.126 29.700 0.142 0.000 0.746 404 E HN 0.416 nan 8.360 nan 0.000 0.452 405 W N 0.891 122.248 121.300 0.095 0.000 2.301 405 W HA -0.307 4.350 4.660 -0.006 0.000 0.325 405 W C 2.128 178.639 176.519 -0.014 0.000 1.250 405 W CA 2.084 59.438 57.345 0.015 0.000 1.261 405 W CB -0.807 28.637 29.460 -0.027 0.000 1.157 405 W HN 0.097 nan 8.180 nan 0.000 0.473 406 Y N 0.327 120.821 120.300 0.322 0.000 2.181 406 Y HA -0.333 4.214 4.550 -0.005 0.000 0.288 406 Y C 2.720 178.600 175.900 -0.033 0.000 1.146 406 Y CA 2.348 60.518 58.100 0.117 0.000 1.164 406 Y CB -1.325 37.289 38.460 0.257 0.000 0.982 406 Y HN 0.057 nan 8.280 nan 0.000 0.515 407 Q N 0.650 120.564 119.800 0.190 0.000 2.112 407 Q HA -0.198 4.139 4.340 -0.005 0.000 0.206 407 Q C 2.152 178.146 176.000 -0.010 0.000 0.987 407 Q CA 2.409 58.269 55.803 0.095 0.000 0.858 407 Q CB -0.633 28.165 28.738 0.100 0.000 0.905 407 Q HN 0.437 nan 8.270 nan 0.000 0.420 408 S N -1.761 113.884 115.700 -0.090 0.000 2.607 408 S HA -0.034 4.433 4.470 -0.005 0.000 0.224 408 S C 1.495 175.948 174.600 -0.244 0.000 0.969 408 S CA 0.838 58.946 58.200 -0.154 0.000 0.927 408 S CB -0.443 62.654 63.200 -0.172 0.000 0.772 408 S HN 0.532 nan 8.310 nan 0.000 0.533 409 T N -0.833 113.536 114.554 -0.309 0.000 3.069 409 T HA 0.407 4.754 4.350 -0.005 0.000 0.252 409 T C 0.469 175.081 174.700 -0.146 0.000 1.053 409 T CA -0.497 61.402 62.100 -0.335 0.000 0.964 409 T CB -0.619 67.901 68.868 -0.580 0.000 1.005 409 T HN 0.390 nan 8.240 nan 0.000 0.532 410 I N 4.843 125.369 120.570 -0.074 0.000 2.581 410 I HA 0.176 4.343 4.170 -0.005 0.000 0.285 410 I C -1.432 174.670 176.117 -0.025 0.000 1.129 410 I CA -1.924 59.367 61.300 -0.015 0.000 1.397 410 I CB 0.392 38.401 38.000 0.015 0.000 1.399 410 I HN 0.180 nan 8.210 nan 0.000 0.537 411 P HA 0.067 nan 4.420 nan 0.000 0.272 411 P C -0.879 176.417 177.300 -0.007 0.000 1.248 411 P CA -0.022 63.069 63.100 -0.015 0.000 0.799 411 P CB 0.820 32.517 31.700 -0.004 0.000 0.997 412 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 412 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 412 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 412 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481