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 3ogm_1_C DATA FIRST_RESID 5 DATA SEQUENCE KIVLKSSDGE SFEVEEAVAL ESQTIAHMVE DDCVDNGVPL PNVTSKILAK DATA SEQUENCE VIEYCKRHVE AAAXXXXXXX XXXXXDDDLK AWDADFMKID QATLFELILA DATA SEQUENCE ANYLNIKNLL DLTCQTVADM IKGKTPEEIR TTFNIKNDFT PEEEEEVRRE DATA SEQUENCE NQWAFE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.612 176.600 0.021 0.000 0.988 5 K CA 0.000 56.296 56.287 0.015 0.000 0.838 5 K CB 0.000 32.509 32.500 0.015 0.000 1.064 6 I N 1.217 121.805 120.570 0.030 0.000 2.846 6 I HA 0.540 4.610 4.170 -0.167 0.000 0.307 6 I C -0.501 175.651 176.117 0.057 0.000 1.053 6 I CA -1.580 59.742 61.300 0.036 0.000 1.050 6 I CB 2.265 40.283 38.000 0.030 0.000 1.239 6 I HN 0.169 nan 8.210 nan 0.000 0.439 7 V N 5.171 125.121 119.914 0.059 0.000 2.378 7 V HA 0.404 4.424 4.120 -0.167 0.000 0.288 7 V C -0.288 175.862 176.094 0.094 0.000 1.016 7 V CA -0.490 61.859 62.300 0.083 0.000 0.840 7 V CB 1.340 33.202 31.823 0.064 0.000 0.994 7 V HN 0.396 nan 8.190 nan 0.000 0.431 8 L N 5.067 126.372 121.223 0.137 0.000 2.287 8 L HA 0.568 4.808 4.340 -0.167 0.000 0.287 8 L C 0.157 177.132 176.870 0.175 0.000 1.022 8 L CA -0.569 54.343 54.840 0.119 0.000 0.814 8 L CB 0.958 43.059 42.059 0.070 0.000 1.217 8 L HN 0.464 nan 8.230 nan 0.000 0.420 9 K N 2.581 123.060 120.400 0.132 0.000 2.231 9 K HA 0.234 4.454 4.320 -0.167 0.000 0.275 9 K C 0.378 177.059 176.600 0.134 0.000 1.105 9 K CA -0.206 56.166 56.287 0.142 0.000 0.931 9 K CB 1.263 33.822 32.500 0.098 0.000 1.296 9 K HN 0.664 nan 8.250 nan 0.000 0.446 10 S N 1.197 117.003 115.700 0.177 0.000 2.622 10 S HA -0.114 4.256 4.470 -0.167 0.000 0.251 10 S C 1.613 176.271 174.600 0.096 0.000 1.402 10 S CA 0.365 58.642 58.200 0.128 0.000 0.972 10 S CB 0.762 64.080 63.200 0.198 0.000 0.913 10 S HN 0.628 nan 8.310 nan 0.000 0.573 11 S N 0.320 116.060 115.700 0.066 0.000 2.474 11 S HA -0.075 4.295 4.470 -0.167 0.000 0.235 11 S C 0.312 174.937 174.600 0.043 0.000 0.997 11 S CA 1.331 59.555 58.200 0.039 0.000 0.949 11 S CB -0.720 62.483 63.200 0.006 0.000 0.766 11 S HN 0.797 nan 8.310 nan 0.000 0.517 12 D N -0.067 120.370 120.400 0.062 0.000 2.980 12 D HA 0.419 4.959 4.640 -0.167 0.000 0.333 12 D C 0.496 176.834 176.300 0.064 0.000 1.356 12 D CA -0.103 53.930 54.000 0.054 0.000 0.847 12 D CB -0.314 40.517 40.800 0.051 0.000 1.122 12 D HN 0.247 nan 8.370 nan 0.000 0.475 13 G N 0.961 109.801 108.800 0.068 0.000 2.269 13 G HA2 -0.210 3.650 3.960 -0.167 0.000 0.237 13 G HA3 -0.210 3.650 3.960 -0.167 0.000 0.237 13 G C -0.328 174.616 174.900 0.074 0.000 0.761 13 G CA -0.145 44.994 45.100 0.065 0.000 1.141 13 G HN 0.369 nan 8.290 nan 0.000 0.319 14 E N 1.125 121.394 120.200 0.115 0.000 2.738 14 E HA 0.189 4.439 4.350 -0.167 0.000 0.347 14 E C 0.021 176.717 176.600 0.160 0.000 1.077 14 E CA -0.444 56.024 56.400 0.113 0.000 0.755 14 E CB 0.867 30.688 29.700 0.202 0.000 1.576 14 E HN 0.395 nan 8.360 nan 0.000 0.379 15 S N 1.265 116.998 115.700 0.055 0.000 2.563 15 S HA 0.218 4.588 4.470 -0.167 0.000 0.284 15 S C -0.259 174.332 174.600 -0.013 0.000 1.331 15 S CA 0.423 58.670 58.200 0.078 0.000 1.047 15 S CB 0.164 63.379 63.200 0.025 0.000 0.859 15 S HN 0.240 nan 8.310 nan 0.000 0.514 16 F N 1.285 121.253 119.950 0.029 0.000 2.539 16 F HA 0.283 4.710 4.527 -0.166 0.000 0.328 16 F C 0.074 175.889 175.800 0.025 0.000 1.148 16 F CA -0.841 57.178 58.000 0.031 0.000 0.940 16 F CB 1.531 40.555 39.000 0.040 0.000 1.194 16 F HN 0.472 nan 8.300 nan 0.000 0.438 17 E N 3.914 124.185 120.200 0.118 0.000 2.166 17 E HA 0.484 4.734 4.350 -0.167 0.000 0.279 17 E C -1.163 175.505 176.600 0.114 0.000 1.095 17 E CA -0.243 56.208 56.400 0.086 0.000 0.888 17 E CB 0.604 30.323 29.700 0.032 0.000 1.041 17 E HN 0.427 nan 8.360 nan 0.000 0.414 18 V N 1.125 121.097 119.914 0.097 0.000 3.078 18 V HA 0.606 4.626 4.120 -0.167 0.000 0.311 18 V C -0.281 175.840 176.094 0.044 0.000 1.138 18 V CA -1.109 61.238 62.300 0.078 0.000 1.007 18 V CB 1.872 33.747 31.823 0.086 0.000 1.045 18 V HN 0.599 nan 8.190 nan 0.000 0.432 19 E N 0.907 121.123 120.200 0.028 0.000 2.421 19 E HA 0.285 4.535 4.350 -0.167 0.000 0.253 19 E C 0.881 177.487 176.600 0.009 0.000 1.277 19 E CA 0.229 56.637 56.400 0.013 0.000 0.968 19 E CB 0.700 30.400 29.700 0.001 0.000 1.040 19 E HN 0.946 nan 8.360 nan 0.000 0.512 20 E N 0.701 120.902 120.200 0.001 0.000 2.001 20 E HA -0.147 4.103 4.350 -0.167 0.000 0.195 20 E C 1.513 178.109 176.600 -0.006 0.000 1.002 20 E CA 1.730 58.129 56.400 -0.002 0.000 0.819 20 E CB -0.412 29.284 29.700 -0.007 0.000 0.769 20 E HN 0.486 nan 8.360 nan 0.000 0.454 21 A N 0.038 122.851 122.820 -0.011 0.000 2.235 21 A HA 0.067 4.287 4.320 -0.167 0.000 0.208 21 A C 2.147 179.721 177.584 -0.015 0.000 1.172 21 A CA 0.744 52.772 52.037 -0.015 0.000 0.786 21 A CB -0.190 18.798 19.000 -0.020 0.000 0.804 21 A HN 0.228 nan 8.150 nan 0.000 0.479 22 V N -0.795 119.113 119.914 -0.011 0.000 2.446 22 V HA -0.082 3.938 4.120 -0.167 0.000 0.244 22 V C 2.758 178.852 176.094 0.001 0.000 1.039 22 V CA 1.747 64.042 62.300 -0.009 0.000 1.045 22 V CB -0.342 31.479 31.823 -0.003 0.000 0.681 22 V HN 0.549 nan 8.190 nan 0.000 0.459 23 A N -1.056 121.767 122.820 0.005 0.000 2.235 23 A HA 0.121 4.341 4.320 -0.167 0.000 0.208 23 A C 1.929 179.514 177.584 0.001 0.000 1.172 23 A CA 0.672 52.714 52.037 0.008 0.000 0.786 23 A CB -0.300 18.708 19.000 0.013 0.000 0.804 23 A HN 0.515 nan 8.150 nan 0.000 0.479 24 L N -0.866 120.355 121.223 -0.003 0.000 2.529 24 L HA 0.042 4.282 4.340 -0.167 0.000 0.223 24 L C 1.806 178.674 176.870 -0.002 0.000 1.113 24 L CA 0.100 54.935 54.840 -0.008 0.000 0.861 24 L CB -0.079 41.971 42.059 -0.016 0.000 1.012 24 L HN 0.255 nan 8.230 nan 0.000 0.461 25 E N -0.052 120.149 120.200 0.001 0.000 2.265 25 E HA -0.127 4.123 4.350 -0.167 0.000 0.196 25 E C 1.077 177.689 176.600 0.020 0.000 0.996 25 E CA 0.487 56.892 56.400 0.008 0.000 0.832 25 E CB 0.033 29.737 29.700 0.006 0.000 0.756 25 E HN 0.151 nan 8.360 nan 0.000 0.491 26 S N 1.057 116.767 115.700 0.017 0.000 2.409 26 S HA 0.086 4.456 4.470 -0.167 0.000 0.308 26 S C 0.725 175.337 174.600 0.021 0.000 1.080 26 S CA -0.395 57.813 58.200 0.014 0.000 1.081 26 S CB 0.577 63.777 63.200 -0.001 0.000 1.009 26 S HN 0.027 nan 8.310 nan 0.000 0.502 27 Q N 2.970 122.796 119.800 0.043 0.000 2.557 27 Q HA -0.044 4.196 4.340 -0.167 0.000 0.217 27 Q C 0.855 176.929 176.000 0.124 0.000 0.978 27 Q CA 0.766 56.635 55.803 0.110 0.000 0.950 27 Q CB -0.017 28.807 28.738 0.142 0.000 0.991 27 Q HN 0.714 nan 8.270 nan 0.000 0.533 28 T N -0.235 114.333 114.554 0.023 0.000 3.044 28 T HA 0.114 4.363 4.350 -0.167 0.000 0.255 28 T C 1.681 176.372 174.700 -0.015 0.000 1.073 28 T CA 0.289 62.372 62.100 -0.030 0.000 1.125 28 T CB 0.280 69.063 68.868 -0.141 0.000 0.908 28 T HN 0.257 nan 8.240 nan 0.000 0.480 29 I N 0.886 121.450 120.570 -0.011 0.000 3.228 29 I HA 0.199 4.269 4.170 -0.167 0.000 0.279 29 I C 2.789 178.907 176.117 0.002 0.000 1.221 29 I CA 0.273 61.568 61.300 -0.008 0.000 1.458 29 I CB -0.476 37.517 38.000 -0.012 0.000 1.105 29 I HN 0.116 nan 8.210 nan 0.000 0.445 30 A N 0.966 123.790 122.820 0.006 0.000 1.873 30 A HA -0.186 4.034 4.320 -0.167 0.000 0.215 30 A C 2.034 179.573 177.584 -0.075 0.000 1.186 30 A CA 1.331 53.345 52.037 -0.039 0.000 0.616 30 A CB -0.939 18.029 19.000 -0.053 0.000 0.823 30 A HN 0.413 nan 8.150 nan 0.000 0.442 31 H N -1.923 117.132 119.070 -0.025 0.000 2.562 31 H HA 0.157 4.613 4.556 -0.167 0.000 0.272 31 H C 1.076 176.391 175.328 -0.023 0.000 1.019 31 H CA 0.986 57.020 56.048 -0.023 0.000 1.160 31 H CB 0.083 29.829 29.762 -0.026 0.000 1.334 31 H HN 0.514 nan 8.280 nan 0.000 0.611 32 M N 0.572 120.203 119.600 0.052 0.000 2.416 32 M HA 0.026 4.406 4.480 -0.167 0.000 0.337 32 M C 0.933 177.238 176.300 0.007 0.000 1.074 32 M CA 0.052 55.369 55.300 0.027 0.000 0.968 32 M CB 0.523 33.132 32.600 0.015 0.000 1.472 32 M HN 0.050 nan 8.290 nan 0.000 0.539 33 V N -3.168 116.741 119.914 -0.008 0.000 3.621 33 V HA 0.230 4.250 4.120 -0.167 0.000 0.285 33 V C 1.509 177.594 176.094 -0.016 0.000 1.346 33 V CA 0.162 62.454 62.300 -0.013 0.000 1.104 33 V CB -0.397 31.412 31.823 -0.022 0.000 0.913 33 V HN 0.211 nan 8.190 nan 0.000 0.432 34 E N 2.560 122.750 120.200 -0.016 0.000 2.011 34 E HA -0.080 4.170 4.350 -0.167 0.000 0.191 34 E C 1.195 177.796 176.600 0.002 0.000 0.979 34 E CA 1.608 58.001 56.400 -0.011 0.000 0.822 34 E CB -0.725 28.971 29.700 -0.005 0.000 0.782 34 E HN 0.881 nan 8.360 nan 0.000 0.459 35 D N 3.109 123.517 120.400 0.012 0.000 2.977 35 D HA -0.035 4.505 4.640 -0.167 0.000 0.241 35 D C -0.803 175.503 176.300 0.011 0.000 1.206 35 D CA -0.133 53.875 54.000 0.013 0.000 0.902 35 D CB -1.034 39.776 40.800 0.018 0.000 1.131 35 D HN 0.027 nan 8.370 nan 0.000 0.447 36 D N -0.256 120.147 120.400 0.006 0.000 2.950 36 D HA -0.156 4.384 4.640 -0.167 0.000 0.265 36 D C 0.387 176.693 176.300 0.009 0.000 1.405 36 D CA -0.337 53.667 54.000 0.006 0.000 0.998 36 D CB -0.169 40.633 40.800 0.003 0.000 1.154 36 D HN 0.167 nan 8.370 nan 0.000 0.586 37 C N 2.397 121.704 119.300 0.012 0.000 2.578 37 C HA 0.018 4.377 4.460 -0.167 0.000 0.285 37 C C 2.102 177.102 174.990 0.016 0.000 1.297 37 C CA -0.416 58.611 59.018 0.015 0.000 1.690 37 C CB -1.112 26.638 27.740 0.017 0.000 1.773 37 C HN 0.663 nan 8.230 nan 0.000 0.594 38 V N 1.060 120.982 119.914 0.014 0.000 3.186 38 V HA -0.161 3.859 4.120 -0.167 0.000 0.270 38 V C 1.776 177.880 176.094 0.017 0.000 1.149 38 V CA 1.702 64.011 62.300 0.016 0.000 1.160 38 V CB -0.726 31.104 31.823 0.012 0.000 0.758 38 V HN 0.509 nan 8.190 nan 0.000 0.516 39 D N 1.425 121.834 120.400 0.015 0.000 2.108 39 D HA -0.155 4.385 4.640 -0.167 0.000 0.190 39 D C 1.610 177.921 176.300 0.017 0.000 0.995 39 D CA 1.634 55.642 54.000 0.014 0.000 0.834 39 D CB -0.366 40.441 40.800 0.013 0.000 0.967 39 D HN 0.416 nan 8.370 nan 0.000 0.446 40 N N 0.149 118.861 118.700 0.020 0.000 2.362 40 N HA 0.292 4.932 4.740 -0.167 0.000 0.204 40 N C 0.278 175.806 175.510 0.030 0.000 1.166 40 N CA 0.678 53.742 53.050 0.023 0.000 0.831 40 N CB 0.562 39.063 38.487 0.023 0.000 1.008 40 N HN 0.233 nan 8.380 nan 0.000 0.472 41 G N 0.120 108.939 108.800 0.031 0.000 2.778 41 G HA2 -0.227 3.633 3.960 -0.167 0.000 0.686 41 G HA3 -0.227 3.633 3.960 -0.167 0.000 0.686 41 G C -0.323 174.602 174.900 0.041 0.000 1.309 41 G CA -0.295 44.829 45.100 0.039 0.000 0.904 41 G HN 0.320 nan 8.290 nan 0.000 0.593 42 V N 4.177 124.116 119.914 0.041 0.000 2.425 42 V HA 0.521 4.541 4.120 -0.167 0.000 0.276 42 V C -1.566 174.559 176.094 0.051 0.000 1.017 42 V CA -0.926 61.396 62.300 0.037 0.000 1.062 42 V CB 0.694 32.533 31.823 0.026 0.000 0.997 42 V HN 0.688 nan 8.190 nan 0.000 0.476 43 P HA 0.448 nan 4.420 nan 0.000 0.287 43 P C -1.195 176.161 177.300 0.092 0.000 1.281 43 P CA -0.338 62.803 63.100 0.070 0.000 0.781 43 P CB 0.872 32.608 31.700 0.060 0.000 0.903 44 L N 2.751 124.047 121.223 0.122 0.000 2.481 44 L HA 0.495 4.735 4.340 -0.167 0.000 0.255 44 L C -2.439 174.535 176.870 0.173 0.000 1.192 44 L CA -1.695 53.274 54.840 0.216 0.000 0.924 44 L CB 1.314 43.532 42.059 0.264 0.000 1.179 44 L HN 0.064 nan 8.230 nan 0.000 0.491 45 P HA 0.106 nan 4.420 nan 0.000 0.252 45 P C 0.100 177.374 177.300 -0.045 0.000 1.265 45 P CA 0.744 63.868 63.100 0.040 0.000 0.775 45 P CB 0.091 31.814 31.700 0.039 0.000 1.128 46 N N -1.090 117.520 118.700 -0.149 0.000 2.235 46 N HA 0.136 4.776 4.740 -0.167 0.000 0.231 46 N C -0.922 174.363 175.510 -0.374 0.000 1.177 46 N CA -0.142 52.667 53.050 -0.403 0.000 0.874 46 N CB 0.861 38.829 38.487 -0.864 0.000 1.097 46 N HN -0.119 nan 8.380 nan 0.000 0.518 47 V N 0.649 120.479 119.914 -0.139 0.000 2.407 47 V HA 0.239 4.259 4.120 -0.167 0.000 0.291 47 V C 0.610 176.691 176.094 -0.022 0.000 1.018 47 V CA -0.838 61.429 62.300 -0.055 0.000 0.842 47 V CB 1.343 33.187 31.823 0.036 0.000 0.996 47 V HN 0.005 nan 8.190 nan 0.000 0.426 48 T N 2.521 117.063 114.554 -0.021 0.000 2.906 48 T HA -0.006 4.244 4.350 -0.167 0.000 0.320 48 T C 1.452 176.165 174.700 0.023 0.000 1.088 48 T CA 1.086 63.189 62.100 0.005 0.000 1.120 48 T CB 1.020 69.891 68.868 0.004 0.000 1.000 48 T HN 0.882 nan 8.240 nan 0.000 0.550 49 S N 1.728 117.466 115.700 0.063 0.000 2.406 49 S HA -0.034 4.336 4.470 -0.167 0.000 0.228 49 S C 1.975 176.647 174.600 0.119 0.000 1.020 49 S CA 1.217 59.491 58.200 0.123 0.000 0.965 49 S CB -0.254 63.074 63.200 0.212 0.000 0.798 49 S HN 0.729 nan 8.310 nan 0.000 0.488 50 K N 0.512 120.965 120.400 0.089 0.000 2.097 50 K HA -0.066 4.154 4.320 -0.167 0.000 0.206 50 K C 1.774 178.409 176.600 0.059 0.000 1.049 50 K CA 1.232 57.567 56.287 0.081 0.000 0.933 50 K CB -0.129 32.401 32.500 0.051 0.000 0.717 50 K HN 0.328 nan 8.250 nan 0.000 0.442 51 I N 1.372 121.960 120.570 0.030 0.000 2.235 51 I HA -0.207 3.863 4.170 -0.167 0.000 0.241 51 I C 2.386 178.507 176.117 0.007 0.000 1.085 51 I CA 0.540 61.852 61.300 0.020 0.000 1.378 51 I CB -1.138 36.867 38.000 0.009 0.000 1.076 51 I HN 0.246 nan 8.210 nan 0.000 0.415 52 L N 1.972 123.162 121.223 -0.054 0.000 2.089 52 L HA -0.198 4.042 4.340 -0.167 0.000 0.213 52 L C 2.502 179.235 176.870 -0.228 0.000 1.079 52 L CA 2.213 56.952 54.840 -0.169 0.000 0.758 52 L CB -1.090 40.785 42.059 -0.306 0.000 0.891 52 L HN 0.205 nan 8.230 nan 0.000 0.433 53 A N -0.551 122.186 122.820 -0.138 0.000 1.865 53 A HA -0.255 3.965 4.320 -0.167 0.000 0.217 53 A C 2.407 180.066 177.584 0.125 0.000 1.191 53 A CA 2.061 54.123 52.037 0.042 0.000 0.623 53 A CB -0.614 18.508 19.000 0.203 0.000 0.826 53 A HN 0.515 nan 8.150 nan 0.000 0.444 54 K N -0.513 119.980 120.400 0.155 0.000 2.209 54 K HA -0.040 4.180 4.320 -0.167 0.000 0.204 54 K C 1.827 178.630 176.600 0.338 0.000 1.048 54 K CA 1.149 57.608 56.287 0.286 0.000 0.940 54 K CB -0.226 32.419 32.500 0.240 0.000 0.729 54 K HN 0.345 nan 8.250 nan 0.000 0.451 55 V N 1.539 121.570 119.914 0.194 0.000 2.323 55 V HA -0.222 3.798 4.120 -0.167 0.000 0.244 55 V C 2.071 178.266 176.094 0.169 0.000 1.041 55 V CA 1.525 63.936 62.300 0.186 0.000 1.025 55 V CB -0.310 31.571 31.823 0.096 0.000 0.656 55 V HN 0.266 nan 8.190 nan 0.000 0.451 56 I N 0.193 120.817 120.570 0.089 0.000 2.286 56 I HA -0.260 3.810 4.170 -0.167 0.000 0.248 56 I C 2.551 178.725 176.117 0.095 0.000 1.115 56 I CA 1.910 63.253 61.300 0.072 0.000 1.392 56 I CB -0.505 37.523 38.000 0.047 0.000 1.065 56 I HN 0.434 nan 8.210 nan 0.000 0.418 57 E N 0.814 121.098 120.200 0.140 0.000 2.153 57 E HA -0.282 3.968 4.350 -0.167 0.000 0.194 57 E C 2.219 178.877 176.600 0.095 0.000 0.988 57 E CA 1.333 57.819 56.400 0.142 0.000 0.811 57 E CB -0.123 29.727 29.700 0.250 0.000 0.746 57 E HN 0.545 nan 8.360 nan 0.000 0.466 58 Y N 0.650 120.898 120.300 -0.085 0.000 2.130 58 Y HA -0.208 4.242 4.550 -0.167 0.000 0.287 58 Y C 2.370 178.287 175.900 0.028 0.000 1.124 58 Y CA 1.614 59.632 58.100 -0.137 0.000 1.118 58 Y CB -0.759 37.598 38.460 -0.172 0.000 0.994 58 Y HN 0.144 nan 8.280 nan 0.000 0.497 59 C N 0.764 120.038 119.300 -0.044 0.000 2.413 59 C HA -0.178 4.182 4.460 -0.167 0.000 0.276 59 C C 2.648 177.567 174.990 -0.118 0.000 1.236 59 C CA 1.538 60.483 59.018 -0.122 0.000 1.735 59 C CB -1.134 26.604 27.740 -0.003 0.000 2.031 59 C HN 0.578 nan 8.230 nan 0.000 0.474 60 K N 1.236 121.589 120.400 -0.079 0.000 2.032 60 K HA -0.251 3.969 4.320 -0.167 0.000 0.218 60 K C 2.223 178.712 176.600 -0.186 0.000 1.054 60 K CA 2.051 58.277 56.287 -0.102 0.000 0.941 60 K CB -0.308 32.147 32.500 -0.076 0.000 0.720 60 K HN 0.281 nan 8.250 nan 0.000 0.449 61 R N -0.515 119.818 120.500 -0.277 0.000 2.092 61 R HA -0.077 4.163 4.340 -0.167 0.000 0.231 61 R C 1.924 177.982 176.300 -0.404 0.000 1.119 61 R CA 1.946 57.770 56.100 -0.461 0.000 0.970 61 R CB -0.699 29.095 30.300 -0.843 0.000 0.864 61 R HN 0.492 nan 8.270 nan 0.000 0.440 62 H N -1.186 117.647 119.070 -0.395 0.000 2.403 62 H HA 0.057 4.513 4.556 -0.167 0.000 0.298 62 H C 1.803 177.005 175.328 -0.211 0.000 1.059 62 H CA 1.578 57.433 56.048 -0.321 0.000 1.363 62 H CB 0.111 29.609 29.762 -0.439 0.000 1.410 62 H HN -0.053 nan 8.280 nan 0.000 0.528 63 V N 0.937 120.803 119.914 -0.081 0.000 2.380 63 V HA -0.248 3.772 4.120 -0.167 0.000 0.251 63 V C 0.966 177.006 176.094 -0.091 0.000 1.063 63 V CA 1.824 64.081 62.300 -0.072 0.000 1.055 63 V CB -0.368 31.415 31.823 -0.068 0.000 0.657 63 V HN 0.523 nan 8.190 nan 0.000 0.455 64 E N 0.073 120.192 120.200 -0.134 0.000 2.528 64 E HA 0.224 4.474 4.350 -0.167 0.000 0.237 64 E C 1.197 177.713 176.600 -0.139 0.000 1.408 64 E CA 0.364 56.682 56.400 -0.137 0.000 1.571 64 E CB -0.102 29.497 29.700 -0.169 0.000 1.395 64 E HN 0.573 nan 8.360 nan 0.000 0.438 65 A N 0.458 123.212 122.820 -0.110 0.000 2.348 65 A HA 0.374 4.594 4.320 -0.167 0.000 0.224 65 A C 2.010 179.558 177.584 -0.061 0.000 1.227 65 A CA 0.483 52.465 52.037 -0.092 0.000 0.885 65 A CB 0.200 19.156 19.000 -0.074 0.000 0.933 65 A HN 0.396 nan 8.150 nan 0.000 0.506 66 A N 0.966 123.751 122.820 -0.057 0.000 1.849 66 A HA 0.257 4.476 4.320 -0.167 0.000 0.217 66 A C 1.821 179.379 177.584 -0.043 0.000 1.202 66 A CA 1.466 53.477 52.037 -0.044 0.000 0.629 66 A CB -1.172 17.802 19.000 -0.043 0.000 0.834 66 A HN 1.146 nan 8.150 nan 0.000 0.447 81 D N 0.869 121.276 120.400 0.012 0.000 2.137 81 D HA -0.042 4.498 4.640 -0.167 0.000 0.202 81 D C 1.107 177.426 176.300 0.032 0.000 0.970 81 D CA 0.991 55.004 54.000 0.022 0.000 0.837 81 D CB 0.246 41.056 40.800 0.016 0.000 0.981 81 D HN 0.090 nan 8.370 nan 0.000 0.475 82 D N -0.149 120.264 120.400 0.023 0.000 2.340 82 D HA 0.016 4.556 4.640 -0.167 0.000 0.220 82 D C 1.991 178.330 176.300 0.064 0.000 1.039 82 D CA -0.073 53.951 54.000 0.039 0.000 0.866 82 D CB 0.691 41.501 40.800 0.016 0.000 0.913 82 D HN 0.272 nan 8.370 nan 0.000 0.523 83 L N 0.597 121.846 121.223 0.042 0.000 2.068 83 L HA -0.067 4.173 4.340 -0.167 0.000 0.204 83 L C 2.169 179.135 176.870 0.160 0.000 1.076 83 L CA 0.906 55.784 54.840 0.063 0.000 0.753 83 L CB 0.029 42.066 42.059 -0.036 0.000 0.910 83 L HN -0.148 nan 8.230 nan 0.000 0.439 84 K N -0.153 120.320 120.400 0.123 0.000 2.360 84 K HA -0.160 4.060 4.320 -0.167 0.000 0.201 84 K C 1.882 178.556 176.600 0.123 0.000 1.046 84 K CA 1.027 57.390 56.287 0.127 0.000 0.940 84 K CB -0.101 32.454 32.500 0.091 0.000 0.748 84 K HN 0.334 nan 8.250 nan 0.000 0.465 85 A N 1.695 124.593 122.820 0.131 0.000 1.843 85 A HA -0.143 4.077 4.320 -0.167 0.000 0.213 85 A C 1.894 179.582 177.584 0.174 0.000 1.202 85 A CA 0.760 52.874 52.037 0.128 0.000 0.607 85 A CB -0.978 18.091 19.000 0.116 0.000 0.847 85 A HN 0.622 nan 8.150 nan 0.000 0.445 86 W N 1.336 122.667 121.300 0.052 0.000 2.338 86 W HA -0.210 4.351 4.660 -0.167 0.000 0.304 86 W C 1.034 177.650 176.519 0.160 0.000 1.212 86 W CA 2.251 59.642 57.345 0.077 0.000 1.264 86 W CB -0.511 28.962 29.460 0.021 0.000 1.142 86 W HN 0.380 nan 8.180 nan 0.000 0.512 87 D N 0.806 121.307 120.400 0.168 0.000 2.092 87 D HA -0.155 4.385 4.640 -0.167 0.000 0.193 87 D C 2.523 178.849 176.300 0.043 0.000 0.994 87 D CA 2.592 56.680 54.000 0.146 0.000 0.828 87 D CB -0.902 40.090 40.800 0.319 0.000 0.963 87 D HN 0.160 nan 8.370 nan 0.000 0.450 88 A N 0.661 123.510 122.820 0.048 0.000 1.948 88 A HA -0.231 3.988 4.320 -0.167 0.000 0.220 88 A C 1.978 179.532 177.584 -0.051 0.000 1.177 88 A CA 2.073 54.114 52.037 0.007 0.000 0.636 88 A CB -0.497 18.517 19.000 0.024 0.000 0.815 88 A HN 0.136 nan 8.150 nan 0.000 0.449 89 D N -1.686 118.669 120.400 -0.076 0.000 2.194 89 D HA -0.077 4.463 4.640 -0.167 0.000 0.204 89 D C 1.568 177.742 176.300 -0.209 0.000 0.964 89 D CA 0.704 54.633 54.000 -0.119 0.000 0.846 89 D CB -0.265 40.488 40.800 -0.078 0.000 0.962 89 D HN 0.352 nan 8.370 nan 0.000 0.490 90 F N 0.759 120.395 119.950 -0.523 0.000 2.269 90 F HA -0.091 4.336 4.527 -0.167 0.000 0.301 90 F C 1.946 177.562 175.800 -0.307 0.000 1.082 90 F CA 1.021 58.667 58.000 -0.590 0.000 1.360 90 F CB -0.134 38.394 39.000 -0.787 0.000 1.041 90 F HN -0.090 nan 8.300 nan 0.000 0.512 91 M N 0.077 119.475 119.600 -0.336 0.000 2.506 91 M HA -0.009 4.371 4.480 -0.167 0.000 0.260 91 M C 0.670 176.794 176.300 -0.293 0.000 1.104 91 M CA 0.628 55.717 55.300 -0.352 0.000 1.112 91 M CB -0.730 31.759 32.600 -0.184 0.000 1.401 91 M HN -0.056 nan 8.290 nan 0.000 0.473 92 K N 2.779 123.039 120.400 -0.234 0.000 2.024 92 K HA 0.072 4.292 4.320 -0.167 0.000 0.210 92 K C 0.043 176.518 176.600 -0.207 0.000 1.181 92 K CA 0.301 56.477 56.287 -0.184 0.000 1.234 92 K CB -1.067 31.352 32.500 -0.135 0.000 1.179 92 K HN 0.427 nan 8.250 nan 0.000 0.230 93 I N -2.728 117.700 120.570 -0.236 0.000 3.322 93 I HA 0.374 4.444 4.170 -0.167 0.000 0.313 93 I C -0.099 175.886 176.117 -0.219 0.000 1.129 93 I CA -1.445 59.717 61.300 -0.230 0.000 0.963 93 I CB 1.469 39.297 38.000 -0.287 0.000 1.273 93 I HN 0.042 nan 8.210 nan 0.000 0.473 94 D N 1.241 121.517 120.400 -0.207 0.000 2.377 94 D HA 0.103 4.643 4.640 -0.167 0.000 0.245 94 D C 0.355 176.466 176.300 -0.314 0.000 1.196 94 D CA -0.234 53.633 54.000 -0.221 0.000 0.962 94 D CB 1.324 42.021 40.800 -0.171 0.000 1.127 94 D HN 0.761 nan 8.370 nan 0.000 0.471 95 Q N 0.287 119.862 119.800 -0.376 0.000 1.975 95 Q HA -0.165 4.075 4.340 -0.167 0.000 0.205 95 Q C 2.227 177.767 176.000 -0.766 0.000 0.990 95 Q CA 2.066 57.470 55.803 -0.664 0.000 0.845 95 Q CB -0.445 27.943 28.738 -0.583 0.000 0.913 95 Q HN 0.725 nan 8.270 nan 0.000 0.420 96 A N 0.327 122.910 122.820 -0.394 0.000 2.042 96 A HA -0.235 3.985 4.320 -0.167 0.000 0.222 96 A C 2.175 179.669 177.584 -0.152 0.000 1.167 96 A CA 2.079 54.010 52.037 -0.178 0.000 0.649 96 A CB -0.812 18.154 19.000 -0.056 0.000 0.809 96 A HN 0.356 nan 8.150 nan 0.000 0.457 97 T N -0.479 113.951 114.554 -0.206 0.000 2.770 97 T HA -0.051 4.199 4.350 -0.167 0.000 0.258 97 T C 1.815 176.410 174.700 -0.175 0.000 1.039 97 T CA 1.193 63.199 62.100 -0.157 0.000 1.143 97 T CB -0.345 68.425 68.868 -0.164 0.000 0.866 97 T HN 0.334 nan 8.240 nan 0.000 0.428 98 L N 1.095 122.146 121.223 -0.287 0.000 2.051 98 L HA -0.127 4.113 4.340 -0.167 0.000 0.214 98 L C 1.843 178.685 176.870 -0.047 0.000 1.076 98 L CA 1.955 56.646 54.840 -0.248 0.000 0.758 98 L CB -1.020 40.819 42.059 -0.366 0.000 0.890 98 L HN 0.175 nan 8.230 nan 0.000 0.433 99 F N 0.044 119.976 119.950 -0.029 0.000 2.113 99 F HA -0.084 4.343 4.527 -0.167 0.000 0.297 99 F C 2.566 178.353 175.800 -0.022 0.000 1.103 99 F CA 0.983 58.976 58.000 -0.012 0.000 1.248 99 F CB -1.280 37.724 39.000 0.007 0.000 0.999 99 F HN 0.128 nan 8.300 nan 0.000 0.475 100 E N 0.385 120.675 120.200 0.151 0.000 2.267 100 E HA -0.174 4.076 4.350 -0.167 0.000 0.197 100 E C 2.463 179.089 176.600 0.044 0.000 0.998 100 E CA 0.556 56.997 56.400 0.069 0.000 0.830 100 E CB -0.414 29.302 29.700 0.028 0.000 0.751 100 E HN 0.414 nan 8.360 nan 0.000 0.491 101 L N 0.123 121.366 121.223 0.034 0.000 2.049 101 L HA -0.095 4.145 4.340 -0.167 0.000 0.203 101 L C 2.468 179.360 176.870 0.038 0.000 1.074 101 L CA 0.707 55.557 54.840 0.018 0.000 0.749 101 L CB -0.300 41.739 42.059 -0.034 0.000 0.907 101 L HN 0.112 nan 8.230 nan 0.000 0.439 102 I N -0.004 120.601 120.570 0.058 0.000 2.151 102 I HA -0.374 3.696 4.170 -0.167 0.000 0.243 102 I C 2.493 178.643 176.117 0.054 0.000 1.080 102 I CA 1.513 62.847 61.300 0.056 0.000 1.339 102 I CB -0.338 37.710 38.000 0.081 0.000 1.039 102 I HN 0.252 nan 8.210 nan 0.000 0.409 103 L N 0.474 121.732 121.223 0.057 0.000 2.127 103 L HA -0.235 4.005 4.340 -0.167 0.000 0.211 103 L C 2.714 179.631 176.870 0.080 0.000 1.089 103 L CA 1.400 56.269 54.840 0.047 0.000 0.757 103 L CB -0.566 41.507 42.059 0.023 0.000 0.899 103 L HN 0.281 nan 8.230 nan 0.000 0.434 104 A N -0.580 122.288 122.820 0.081 0.000 1.903 104 A HA 0.027 4.247 4.320 -0.167 0.000 0.213 104 A C 2.490 180.154 177.584 0.133 0.000 1.185 104 A CA 1.070 53.184 52.037 0.127 0.000 0.628 104 A CB -0.626 18.426 19.000 0.087 0.000 0.830 104 A HN 0.334 nan 8.150 nan 0.000 0.446 105 A N 0.151 123.020 122.820 0.081 0.000 2.024 105 A HA -0.205 4.014 4.320 -0.167 0.000 0.220 105 A C 1.869 179.490 177.584 0.061 0.000 1.164 105 A CA 2.097 54.170 52.037 0.061 0.000 0.643 105 A CB -0.603 18.416 19.000 0.031 0.000 0.806 105 A HN 0.567 nan 8.150 nan 0.000 0.451 106 N N -2.281 116.465 118.700 0.076 0.000 2.392 106 N HA -0.040 4.600 4.740 -0.167 0.000 0.177 106 N C 1.245 176.819 175.510 0.106 0.000 1.066 106 N CA 0.664 53.755 53.050 0.068 0.000 0.895 106 N CB -0.267 38.253 38.487 0.054 0.000 0.988 106 N HN 0.498 nan 8.380 nan 0.000 0.457 107 Y N 0.615 120.917 120.300 0.002 0.000 2.365 107 Y HA 0.250 4.700 4.550 -0.167 0.000 0.293 107 Y C 0.753 176.656 175.900 0.005 0.000 1.119 107 Y CA 0.677 58.778 58.100 0.001 0.000 1.203 107 Y CB 0.043 38.503 38.460 0.001 0.000 1.026 107 Y HN -0.070 nan 8.280 nan 0.000 0.549 108 L N -0.143 121.040 121.223 -0.066 0.000 2.928 108 L HA 0.191 4.431 4.340 -0.167 0.000 0.162 108 L C 0.362 177.198 176.870 -0.058 0.000 1.540 108 L CA -0.457 54.308 54.840 -0.124 0.000 1.836 108 L CB -0.172 41.868 42.059 -0.033 0.000 2.626 108 L HN -0.046 nan 8.230 nan 0.000 0.549 109 N N 0.226 118.913 118.700 -0.021 0.000 2.639 109 N HA 0.282 4.922 4.740 -0.167 0.000 0.265 109 N C -1.195 174.328 175.510 0.022 0.000 1.689 109 N CA -0.051 52.999 53.050 -0.000 0.000 0.813 109 N CB 0.604 39.087 38.487 -0.006 0.000 1.353 109 N HN 0.378 nan 8.380 nan 0.000 0.510 110 I N 1.420 122.011 120.570 0.034 0.000 2.268 110 I HA 0.114 4.184 4.170 -0.167 0.000 0.290 110 I C 1.644 177.792 176.117 0.052 0.000 1.125 110 I CA -0.267 61.066 61.300 0.054 0.000 1.236 110 I CB 0.992 39.043 38.000 0.085 0.000 1.469 110 I HN 0.011 nan 8.210 nan 0.000 0.512 111 K N 4.612 125.038 120.400 0.042 0.000 2.097 111 K HA -0.186 4.034 4.320 -0.167 0.000 0.206 111 K C 1.847 178.474 176.600 0.046 0.000 1.049 111 K CA 1.722 58.031 56.287 0.037 0.000 0.933 111 K CB 0.147 32.666 32.500 0.031 0.000 0.717 111 K HN 0.682 nan 8.250 nan 0.000 0.442 112 N N 0.937 119.672 118.700 0.058 0.000 2.396 112 N HA -0.176 4.463 4.740 -0.167 0.000 0.180 112 N C 1.719 177.288 175.510 0.098 0.000 1.028 112 N CA 0.739 53.832 53.050 0.072 0.000 0.893 112 N CB -0.291 38.212 38.487 0.027 0.000 0.967 112 N HN 0.170 nan 8.380 nan 0.000 0.440 113 L N -0.282 120.994 121.223 0.088 0.000 2.418 113 L HA 0.198 4.438 4.340 -0.167 0.000 0.218 113 L C 1.846 178.693 176.870 -0.039 0.000 1.125 113 L CA 0.590 55.394 54.840 -0.060 0.000 0.835 113 L CB -0.313 41.704 42.059 -0.070 0.000 0.953 113 L HN 0.027 nan 8.230 nan 0.000 0.454 114 L N -0.969 120.259 121.223 0.008 0.000 2.121 114 L HA 0.029 4.269 4.340 -0.167 0.000 0.200 114 L C 1.653 178.534 176.870 0.018 0.000 1.077 114 L CA 1.350 56.198 54.840 0.013 0.000 0.766 114 L CB -0.605 41.465 42.059 0.018 0.000 0.931 114 L HN 0.123 nan 8.230 nan 0.000 0.452 115 D N -0.949 119.467 120.400 0.026 0.000 2.389 115 D HA -0.148 4.392 4.640 -0.167 0.000 0.221 115 D C 1.727 178.049 176.300 0.037 0.000 0.974 115 D CA 0.737 54.757 54.000 0.032 0.000 0.923 115 D CB 0.230 41.053 40.800 0.038 0.000 0.892 115 D HN 0.181 nan 8.370 nan 0.000 0.518 116 L N -0.718 120.523 121.223 0.029 0.000 2.519 116 L HA 0.074 4.314 4.340 -0.167 0.000 0.194 116 L C 2.179 179.053 176.870 0.008 0.000 1.072 116 L CA 1.193 56.051 54.840 0.029 0.000 0.845 116 L CB -0.876 41.205 42.059 0.038 0.000 1.138 116 L HN 0.029 nan 8.230 nan 0.000 0.487 117 T N -2.641 111.903 114.554 -0.017 0.000 2.746 117 T HA -0.197 4.053 4.350 -0.167 0.000 0.267 117 T C 1.961 176.678 174.700 0.028 0.000 1.039 117 T CA 1.584 63.676 62.100 -0.013 0.000 1.142 117 T CB -1.541 67.314 68.868 -0.022 0.000 0.866 117 T HN 0.421 nan 8.240 nan 0.000 0.444 118 C N 1.352 120.670 119.300 0.030 0.000 2.453 118 C HA 0.023 4.382 4.460 -0.167 0.000 0.277 118 C C 2.904 177.920 174.990 0.043 0.000 1.262 118 C CA 0.848 59.890 59.018 0.039 0.000 1.718 118 C CB -1.302 26.451 27.740 0.023 0.000 2.031 118 C HN 0.566 nan 8.230 nan 0.000 0.480 119 Q N 0.725 120.546 119.800 0.036 0.000 2.368 119 Q HA -0.136 4.104 4.340 -0.167 0.000 0.210 119 Q C 1.927 177.953 176.000 0.044 0.000 0.982 119 Q CA 1.851 57.677 55.803 0.038 0.000 0.884 119 Q CB -0.446 28.315 28.738 0.038 0.000 0.933 119 Q HN 0.638 nan 8.270 nan 0.000 0.460 120 T N -1.205 113.375 114.554 0.043 0.000 2.809 120 T HA -0.028 4.222 4.350 -0.167 0.000 0.260 120 T C 1.612 176.353 174.700 0.068 0.000 1.039 120 T CA 1.165 63.287 62.100 0.038 0.000 1.141 120 T CB -0.074 68.800 68.868 0.011 0.000 0.869 120 T HN 0.123 nan 8.240 nan 0.000 0.437 121 V N 1.995 121.974 119.914 0.109 0.000 2.427 121 V HA -0.107 3.913 4.120 -0.167 0.000 0.248 121 V C 2.884 179.077 176.094 0.164 0.000 1.051 121 V CA 1.571 63.989 62.300 0.197 0.000 1.048 121 V CB -1.239 30.735 31.823 0.251 0.000 0.666 121 V HN 0.488 nan 8.190 nan 0.000 0.456 122 A N -0.147 122.730 122.820 0.096 0.000 2.019 122 A HA -0.232 3.988 4.320 -0.167 0.000 0.219 122 A C 1.927 179.554 177.584 0.073 0.000 1.164 122 A CA 1.919 53.997 52.037 0.068 0.000 0.644 122 A CB -0.510 18.515 19.000 0.041 0.000 0.805 122 A HN 0.523 nan 8.150 nan 0.000 0.449 123 D N -0.812 119.630 120.400 0.070 0.000 2.277 123 D HA -0.009 4.531 4.640 -0.167 0.000 0.208 123 D C 1.839 178.179 176.300 0.066 0.000 0.962 123 D CA 0.799 54.833 54.000 0.057 0.000 0.865 123 D CB -0.232 40.593 40.800 0.041 0.000 0.939 123 D HN 0.474 nan 8.370 nan 0.000 0.510 124 M N -0.146 119.513 119.600 0.099 0.000 2.296 124 M HA -0.051 4.329 4.480 -0.167 0.000 0.265 124 M C 1.689 178.084 176.300 0.158 0.000 1.064 124 M CA 0.825 56.192 55.300 0.112 0.000 1.109 124 M CB 0.260 32.948 32.600 0.146 0.000 1.396 124 M HN 0.022 nan 8.290 nan 0.000 0.430 125 I N -0.661 120.009 120.570 0.166 0.000 2.494 125 I HA -0.074 3.996 4.170 -0.167 0.000 0.250 125 I C 0.751 176.917 176.117 0.081 0.000 1.112 125 I CA 0.537 61.919 61.300 0.137 0.000 1.438 125 I CB -0.772 37.285 38.000 0.094 0.000 1.111 125 I HN 0.104 nan 8.210 nan 0.000 0.431 126 K N 2.258 122.696 120.400 0.064 0.000 2.161 126 K HA 0.079 4.299 4.320 -0.167 0.000 0.260 126 K C 0.870 177.494 176.600 0.040 0.000 1.158 126 K CA 0.746 57.060 56.287 0.045 0.000 1.172 126 K CB -0.334 32.189 32.500 0.039 0.000 0.917 126 K HN 0.601 nan 8.250 nan 0.000 0.410 127 G N 2.471 111.294 108.800 0.037 0.000 2.545 127 G HA2 -0.196 3.664 3.960 -0.167 0.000 0.195 127 G HA3 -0.196 3.664 3.960 -0.167 0.000 0.195 127 G C -0.149 174.771 174.900 0.033 0.000 1.009 127 G CA -0.656 44.463 45.100 0.031 0.000 0.703 127 G HN 0.436 nan 8.290 nan 0.000 0.479 128 K N 1.525 121.951 120.400 0.043 0.000 2.138 128 K HA 0.514 4.734 4.320 -0.167 0.000 0.251 128 K C 0.852 177.477 176.600 0.042 0.000 1.015 128 K CA 0.423 56.737 56.287 0.045 0.000 0.917 128 K CB 0.744 33.282 32.500 0.063 0.000 1.021 128 K HN 0.382 nan 8.250 nan 0.000 0.485 129 T N -2.102 112.475 114.554 0.038 0.000 2.881 129 T HA 0.191 4.441 4.350 -0.167 0.000 0.278 129 T C -1.976 172.751 174.700 0.045 0.000 0.982 129 T CA -1.936 60.185 62.100 0.034 0.000 0.989 129 T CB 1.176 70.060 68.868 0.026 0.000 1.058 129 T HN 0.175 nan 8.240 nan 0.000 0.529 130 P HA -0.079 nan 4.420 nan 0.000 0.217 130 P C 1.368 178.703 177.300 0.058 0.000 1.148 130 P CA 0.911 64.044 63.100 0.055 0.000 0.828 130 P CB 0.139 31.875 31.700 0.060 0.000 0.783 131 E N 0.239 120.469 120.200 0.049 0.000 2.016 131 E HA -0.158 4.092 4.350 -0.167 0.000 0.190 131 E C 1.862 178.493 176.600 0.051 0.000 0.985 131 E CA 1.315 57.742 56.400 0.046 0.000 0.802 131 E CB -0.842 28.878 29.700 0.034 0.000 0.762 131 E HN 0.249 nan 8.360 nan 0.000 0.448 132 E N 0.222 120.450 120.200 0.047 0.000 2.233 132 E HA -0.211 4.039 4.350 -0.167 0.000 0.199 132 E C 1.922 178.572 176.600 0.082 0.000 1.004 132 E CA 0.927 57.357 56.400 0.050 0.000 0.819 132 E CB -0.145 29.579 29.700 0.041 0.000 0.738 132 E HN 0.321 nan 8.360 nan 0.000 0.478 133 I N 1.250 121.883 120.570 0.105 0.000 2.130 133 I HA -0.212 3.858 4.170 -0.167 0.000 0.234 133 I C 2.481 178.726 176.117 0.213 0.000 1.067 133 I CA 1.349 62.757 61.300 0.180 0.000 1.339 133 I CB -1.144 36.932 38.000 0.127 0.000 1.073 133 I HN 0.154 nan 8.210 nan 0.000 0.405 134 R N 0.382 120.959 120.500 0.128 0.000 2.285 134 R HA -0.044 4.196 4.340 -0.167 0.000 0.213 134 R C 1.930 178.296 176.300 0.109 0.000 1.068 134 R CA 1.127 57.296 56.100 0.115 0.000 1.004 134 R CB -1.033 29.297 30.300 0.051 0.000 0.873 134 R HN 0.257 nan 8.270 nan 0.000 0.467 135 T N 1.587 116.195 114.554 0.089 0.000 2.612 135 T HA -0.129 4.121 4.350 -0.167 0.000 0.259 135 T C 1.618 176.345 174.700 0.046 0.000 1.065 135 T CA 2.108 64.241 62.100 0.055 0.000 1.167 135 T CB -0.310 68.579 68.868 0.034 0.000 0.863 135 T HN 0.568 nan 8.240 nan 0.000 0.407 136 T N -1.000 113.575 114.554 0.035 0.000 3.565 136 T HA 0.213 4.463 4.350 -0.167 0.000 0.248 136 T C 0.308 174.860 174.700 -0.247 0.000 1.033 136 T CA 0.128 62.172 62.100 -0.093 0.000 0.952 136 T CB -0.848 67.943 68.868 -0.128 0.000 1.072 136 T HN 0.270 nan 8.240 nan 0.000 0.609 137 F N -0.166 119.802 119.950 0.031 0.000 3.106 137 F HA 0.334 4.761 4.527 -0.167 0.000 0.390 137 F C 0.520 176.346 175.800 0.044 0.000 1.093 137 F CA -1.011 57.025 58.000 0.060 0.000 0.996 137 F CB -0.221 38.816 39.000 0.062 0.000 1.408 137 F HN 0.280 nan 8.300 nan 0.000 0.528 138 N N 2.096 120.895 118.700 0.165 0.000 2.641 138 N HA -0.200 4.440 4.740 -0.167 0.000 0.267 138 N C -1.231 174.335 175.510 0.092 0.000 1.087 138 N CA 0.487 53.597 53.050 0.099 0.000 0.731 138 N CB -0.828 37.700 38.487 0.069 0.000 0.886 138 N HN 0.316 nan 8.380 nan 0.000 0.547 139 I N 1.405 122.021 120.570 0.076 0.000 2.418 139 I HA 0.198 4.268 4.170 -0.167 0.000 0.287 139 I C 0.261 176.375 176.117 -0.005 0.000 1.008 139 I CA -1.073 60.241 61.300 0.023 0.000 1.104 139 I CB 1.699 39.698 38.000 -0.002 0.000 1.264 139 I HN 0.221 nan 8.210 nan 0.000 0.438 140 K N 4.496 124.881 120.400 -0.024 0.000 2.378 140 K HA 0.154 4.374 4.320 -0.167 0.000 0.288 140 K C 0.101 176.658 176.600 -0.072 0.000 1.057 140 K CA -0.472 55.794 56.287 -0.035 0.000 0.971 140 K CB 0.531 33.012 32.500 -0.032 0.000 0.975 140 K HN 0.465 nan 8.250 nan 0.000 0.475 141 N N 3.894 122.559 118.700 -0.059 0.000 2.411 141 N HA -0.104 4.536 4.740 -0.167 0.000 0.265 141 N C -0.602 174.843 175.510 -0.107 0.000 1.266 141 N CA 0.197 53.191 53.050 -0.092 0.000 0.889 141 N CB 0.615 39.101 38.487 -0.002 0.000 1.069 141 N HN 0.844 nan 8.380 nan 0.000 0.476 142 D N 3.323 123.586 120.400 -0.227 0.000 2.571 142 D HA 0.053 4.593 4.640 -0.167 0.000 0.239 142 D C -0.249 175.987 176.300 -0.107 0.000 1.267 142 D CA -0.354 53.553 54.000 -0.154 0.000 0.823 142 D CB -1.015 39.691 40.800 -0.156 0.000 1.056 142 D HN 0.281 nan 8.370 nan 0.000 0.494 143 F N 2.455 122.395 119.950 -0.016 0.000 2.472 143 F HA 0.152 4.582 4.527 -0.161 0.000 0.364 143 F C 1.667 177.457 175.800 -0.016 0.000 1.090 143 F CA -0.705 57.284 58.000 -0.018 0.000 1.188 143 F CB 1.058 40.045 39.000 -0.021 0.000 1.105 143 F HN -0.177 nan 8.300 nan 0.000 0.536 144 T N 1.877 116.544 114.554 0.188 0.000 2.940 144 T HA 0.077 4.327 4.350 -0.167 0.000 0.309 144 T C -1.835 172.905 174.700 0.067 0.000 1.056 144 T CA -1.516 60.641 62.100 0.095 0.000 1.137 144 T CB 1.211 70.116 68.868 0.061 0.000 0.976 144 T HN 0.314 nan 8.240 nan 0.000 0.547 145 P HA -0.020 nan 4.420 nan 0.000 0.223 145 P C 1.019 178.298 177.300 -0.036 0.000 1.144 145 P CA 0.771 63.873 63.100 0.003 0.000 0.783 145 P CB 0.100 31.801 31.700 0.002 0.000 0.771 146 E N -0.111 120.074 120.200 -0.025 0.000 2.072 146 E HA -0.141 4.109 4.350 -0.167 0.000 0.190 146 E C 1.931 178.484 176.600 -0.078 0.000 0.982 146 E CA 1.046 57.421 56.400 -0.042 0.000 0.803 146 E CB -0.602 29.086 29.700 -0.019 0.000 0.755 146 E HN 0.377 nan 8.360 nan 0.000 0.453 147 E N 0.599 120.758 120.200 -0.069 0.000 2.031 147 E HA -0.246 4.004 4.350 -0.167 0.000 0.193 147 E C 2.104 178.503 176.600 -0.335 0.000 0.994 147 E CA 1.252 57.572 56.400 -0.133 0.000 0.800 147 E CB -0.097 29.598 29.700 -0.009 0.000 0.752 147 E HN 0.258 nan 8.360 nan 0.000 0.447 148 E N 0.828 120.800 120.200 -0.381 0.000 2.130 148 E HA -0.276 3.974 4.350 -0.167 0.000 0.196 148 E C 2.062 178.464 176.600 -0.329 0.000 0.998 148 E CA 1.313 57.415 56.400 -0.496 0.000 0.806 148 E CB 0.073 29.631 29.700 -0.236 0.000 0.738 148 E HN 0.212 nan 8.360 nan 0.000 0.459 149 E N 0.114 120.179 120.200 -0.225 0.000 2.046 149 E HA -0.208 4.042 4.350 -0.167 0.000 0.190 149 E C 2.057 178.512 176.600 -0.242 0.000 0.982 149 E CA 0.802 57.078 56.400 -0.207 0.000 0.800 149 E CB 0.004 29.619 29.700 -0.142 0.000 0.756 149 E HN 0.281 nan 8.360 nan 0.000 0.449 150 E N 0.002 120.081 120.200 -0.202 0.000 2.085 150 E HA -0.169 4.081 4.350 -0.167 0.000 0.194 150 E C 2.107 178.585 176.600 -0.204 0.000 0.994 150 E CA 1.203 57.497 56.400 -0.175 0.000 0.801 150 E CB 0.230 29.862 29.700 -0.114 0.000 0.743 150 E HN 0.141 nan 8.360 nan 0.000 0.453 151 V N 0.673 120.441 119.914 -0.243 0.000 2.379 151 V HA -0.202 3.818 4.120 -0.167 0.000 0.245 151 V C 2.513 178.472 176.094 -0.224 0.000 1.044 151 V CA 1.823 63.991 62.300 -0.220 0.000 1.036 151 V CB -0.510 31.127 31.823 -0.310 0.000 0.664 151 V HN 0.207 nan 8.190 nan 0.000 0.453 152 R N -0.053 120.283 120.500 -0.273 0.000 2.081 152 R HA -0.189 4.051 4.340 -0.167 0.000 0.235 152 R C 2.507 178.566 176.300 -0.401 0.000 1.131 152 R CA 1.683 57.617 56.100 -0.278 0.000 0.960 152 R CB -0.160 29.984 30.300 -0.260 0.000 0.856 152 R HN 0.312 nan 8.270 nan 0.000 0.436 153 R N 0.501 120.694 120.500 -0.511 0.000 2.083 153 R HA -0.121 4.119 4.340 -0.167 0.000 0.237 153 R C 2.142 178.131 176.300 -0.517 0.000 1.137 153 R CA 2.096 57.710 56.100 -0.811 0.000 0.951 153 R CB -0.144 29.714 30.300 -0.736 0.000 0.851 153 R HN 0.364 nan 8.270 nan 0.000 0.434 154 E N -0.293 119.726 120.200 -0.302 0.000 2.085 154 E HA -0.183 4.067 4.350 -0.167 0.000 0.194 154 E C 1.677 178.139 176.600 -0.230 0.000 0.994 154 E CA 1.197 57.438 56.400 -0.264 0.000 0.801 154 E CB -0.081 29.586 29.700 -0.055 0.000 0.743 154 E HN 0.292 nan 8.360 nan 0.000 0.453 155 N N 0.462 119.080 118.700 -0.137 0.000 2.166 155 N HA -0.152 4.488 4.740 -0.167 0.000 0.186 155 N C 1.471 176.940 175.510 -0.069 0.000 1.019 155 N CA 1.188 54.205 53.050 -0.056 0.000 0.856 155 N CB 0.003 38.452 38.487 -0.064 0.000 0.993 155 N HN 0.193 nan 8.380 nan 0.000 0.426 156 Q N -2.190 117.519 119.800 -0.151 0.000 2.350 156 Q HA 0.123 4.363 4.340 -0.167 0.000 0.225 156 Q C 0.999 177.067 176.000 0.113 0.000 0.878 156 Q CA 0.073 55.835 55.803 -0.067 0.000 0.935 156 Q CB 0.406 29.064 28.738 -0.134 0.000 1.099 156 Q HN 0.341 nan 8.270 nan 0.000 0.527 157 W N -1.152 120.074 121.300 -0.123 0.000 2.699 157 W HA 0.436 5.074 4.660 -0.037 0.000 0.265 157 W C 1.652 178.056 176.519 -0.191 0.000 1.210 157 W CA 0.542 57.806 57.345 -0.136 0.000 1.414 157 W CB -0.346 29.031 29.460 -0.139 0.000 1.043 157 W HN 0.115 nan 8.180 nan 0.000 0.599 158 A N -0.668 122.088 122.820 -0.107 0.000 2.010 158 A HA 0.272 4.492 4.320 -0.167 0.000 0.210 158 A C 0.274 177.697 177.584 -0.269 0.000 1.479 158 A CA 0.416 52.211 52.037 -0.404 0.000 0.748 158 A CB -0.758 17.620 19.000 -1.038 0.000 1.125 158 A HN -0.012 nan 8.150 nan 0.000 0.522 159 F N 0.677 120.655 119.950 0.047 0.000 2.300 159 F HA 0.644 5.090 4.527 -0.136 0.000 0.364 159 F C 0.149 175.961 175.800 0.020 0.000 1.090 159 F CA -0.389 57.627 58.000 0.027 0.000 1.200 159 F CB 0.769 39.777 39.000 0.013 0.000 1.493 159 F HN 0.315 nan 8.300 nan 0.000 0.518 160 E N 0.000 120.306 120.200 0.176 0.000 2.725 160 E HA 0.000 4.250 4.350 -0.167 0.000 0.291 160 E CA 0.000 56.468 56.400 0.112 0.000 0.976 160 E CB 0.000 29.759 29.700 0.097 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440