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 3e8n_1_A DATA FIRST_RESID 61 DATA SEQUENCE MELKDDDFEK ISELGAGNGG VVFKVSHKPS GLVMARKLIH LEIKPAIRNQ DATA SEQUENCE IIRELQVLHE CNSPYIVGFY GAFYSDGEIS ICMEHMDGGS LDQVLKKAGR DATA SEQUENCE IPEQILGKVS IAVIKGLTYL REKHKIMHRD VKPSNILVNS RGEIKLCDFG DATA SEQUENCE VSGQLIDSMA NSXVGTRSYM SPERLQGTHY SVQSDIWSMG LSLVEMAVGR DATA SEQUENCE YPIPPPDAKE LELMFXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPPMAI DATA SEQUENCE FELLDYIVNE PPPKLPSGVF SLEFQDFVNK CLIKNPAERA DLKQLMVHAF DATA SEQUENCE IKRSDAEEVD FAGWLCSTIG LN 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 61 M HA 0.000 nan 4.480 nan 0.000 0.227 61 M C 0.000 176.316 176.300 0.027 0.000 1.140 61 M CA 0.000 55.315 55.300 0.024 0.000 0.988 61 M CB 0.000 32.625 32.600 0.041 0.000 1.302 62 E N 2.900 123.115 120.200 0.024 0.000 2.227 62 E HA 0.472 4.822 4.350 -0.001 0.000 0.282 62 E C -1.510 175.090 176.600 -0.001 0.000 1.015 62 E CA -0.738 55.679 56.400 0.028 0.000 0.823 62 E CB 1.095 30.809 29.700 0.022 0.000 1.081 62 E HN 0.606 nan 8.360 nan 0.000 0.396 63 L N 4.321 125.543 121.223 -0.000 0.000 2.349 63 L HA 0.328 4.668 4.340 -0.001 0.000 0.275 63 L C -0.042 176.618 176.870 -0.350 0.000 1.115 63 L CA 0.522 55.331 54.840 -0.051 0.000 0.820 63 L CB 0.812 42.972 42.059 0.167 0.000 1.135 63 L HN 0.515 nan 8.230 nan 0.000 0.445 64 K N 1.284 121.474 120.400 -0.350 0.000 2.468 64 K HA 0.212 4.531 4.320 -0.001 0.000 0.252 64 K C 0.380 176.821 176.600 -0.265 0.000 0.932 64 K CA -0.561 55.426 56.287 -0.501 0.000 0.794 64 K CB 1.537 33.902 32.500 -0.225 0.000 1.241 64 K HN 0.540 nan 8.250 nan 0.000 0.428 65 D N 1.840 122.080 120.400 -0.267 0.000 2.133 65 D HA -0.245 4.394 4.640 -0.001 0.000 0.192 65 D C 1.108 177.523 176.300 0.191 0.000 1.001 65 D CA 2.428 56.549 54.000 0.201 0.000 0.844 65 D CB 0.260 41.193 40.800 0.222 0.000 0.944 65 D HN 0.716 nan 8.370 nan 0.000 0.447 66 D N -0.642 119.787 120.400 0.048 0.000 2.348 66 D HA -0.127 4.512 4.640 -0.001 0.000 0.216 66 D C 0.852 177.131 176.300 -0.035 0.000 0.970 66 D CA 0.539 54.547 54.000 0.013 0.000 0.889 66 D CB -0.514 40.274 40.800 -0.021 0.000 0.912 66 D HN 0.226 nan 8.370 nan 0.000 0.524 67 D N -0.921 119.424 120.400 -0.092 0.000 2.349 67 D HA 0.104 4.743 4.640 -0.001 0.000 0.224 67 D C -0.212 175.830 176.300 -0.430 0.000 1.029 67 D CA 0.094 53.919 54.000 -0.291 0.000 0.879 67 D CB -0.077 40.487 40.800 -0.393 0.000 0.906 67 D HN 0.218 nan 8.370 nan 0.000 0.528 68 F N 0.373 120.321 119.950 -0.004 0.000 2.509 68 F HA 0.429 4.956 4.527 -0.000 0.000 0.334 68 F C 0.611 176.395 175.800 -0.026 0.000 1.060 68 F CA -0.906 57.105 58.000 0.019 0.000 0.997 68 F CB 1.448 40.489 39.000 0.068 0.000 1.271 68 F HN -0.395 nan 8.300 nan 0.000 0.488 69 E N 1.352 121.660 120.200 0.181 0.000 2.307 69 E HA 0.168 4.518 4.350 -0.001 0.000 0.280 69 E C -1.355 175.279 176.600 0.057 0.000 0.900 69 E CA -0.846 55.593 56.400 0.065 0.000 0.790 69 E CB 1.438 31.145 29.700 0.012 0.000 1.261 69 E HN 0.502 nan 8.360 nan 0.000 0.405 70 K N 4.788 125.185 120.400 -0.006 0.000 2.350 70 K HA 0.180 4.500 4.320 -0.001 0.000 0.279 70 K C 0.222 176.829 176.600 0.011 0.000 1.027 70 K CA 0.116 56.385 56.287 -0.031 0.000 0.969 70 K CB 0.568 32.975 32.500 -0.155 0.000 0.954 70 K HN 0.602 nan 8.250 nan 0.000 0.474 71 I N 1.422 122.018 120.570 0.043 0.000 3.194 71 I HA -0.036 4.133 4.170 -0.001 0.000 0.271 71 I C 0.362 176.512 176.117 0.056 0.000 1.150 71 I CA 0.118 61.440 61.300 0.036 0.000 1.440 71 I CB 0.586 38.597 38.000 0.019 0.000 1.276 71 I HN 0.763 nan 8.210 nan 0.000 0.457 72 S N -0.738 115.022 115.700 0.100 0.000 2.683 72 S HA 0.326 4.795 4.470 -0.001 0.000 0.269 72 S C -1.065 173.651 174.600 0.194 0.000 1.165 72 S CA -0.914 57.358 58.200 0.119 0.000 0.840 72 S CB 2.164 65.394 63.200 0.051 0.000 1.169 72 S HN 0.129 nan 8.310 nan 0.000 0.490 73 E N -0.040 120.211 120.200 0.084 0.000 2.145 73 E HA 0.496 4.845 4.350 -0.001 0.000 0.270 73 E C -0.046 176.485 176.600 -0.114 0.000 0.906 73 E CA -0.621 55.716 56.400 -0.105 0.000 0.761 73 E CB 1.083 30.668 29.700 -0.193 0.000 1.116 73 E HN 0.618 nan 8.360 nan 0.000 0.408 74 L N 3.259 124.396 121.223 -0.143 0.000 2.341 74 L HA 0.304 4.643 4.340 -0.001 0.000 0.214 74 L C 1.062 177.882 176.870 -0.084 0.000 1.115 74 L CA 0.692 55.492 54.840 -0.067 0.000 0.820 74 L CB 0.039 42.087 42.059 -0.018 0.000 0.944 74 L HN 0.721 nan 8.230 nan 0.000 0.452 75 G N -0.955 107.746 108.800 -0.165 0.000 2.356 75 G HA2 0.488 4.447 3.960 -0.001 0.000 0.300 75 G HA3 0.488 4.447 3.960 -0.001 0.000 0.300 75 G C -2.131 172.662 174.900 -0.178 0.000 1.331 75 G CA -0.185 44.836 45.100 -0.133 0.000 0.905 75 G HN 0.141 nan 8.290 nan 0.000 0.587 76 A N -1.325 121.424 122.820 -0.118 0.000 2.572 76 A HA 1.076 5.395 4.320 -0.001 0.000 0.295 76 A C 0.171 177.721 177.584 -0.057 0.000 1.072 76 A CA 0.508 52.481 52.037 -0.107 0.000 0.691 76 A CB 1.615 20.549 19.000 -0.112 0.000 1.291 76 A HN 2.425 nan 8.150 nan 0.000 0.404 77 G N -0.550 108.224 108.800 -0.042 0.000 3.022 77 G HA2 0.465 4.425 3.960 -0.001 0.000 0.284 77 G HA3 0.465 4.425 3.960 -0.001 0.000 0.284 77 G C -0.151 174.743 174.900 -0.011 0.000 1.375 77 G CA -0.368 44.720 45.100 -0.019 0.000 0.902 77 G HN 0.494 nan 8.290 nan 0.000 0.538 78 N N -0.184 118.516 118.700 0.000 0.000 2.396 78 N HA -0.056 4.684 4.740 -0.001 0.000 0.180 78 N C 2.015 177.532 175.510 0.012 0.000 1.028 78 N CA 1.252 54.306 53.050 0.006 0.000 0.893 78 N CB 0.181 38.675 38.487 0.011 0.000 0.967 78 N HN 0.516 nan 8.380 nan 0.000 0.440 79 G N -0.875 107.931 108.800 0.010 0.000 2.545 79 G HA2 0.365 4.324 3.960 -0.001 0.000 0.212 79 G HA3 0.365 4.324 3.960 -0.001 0.000 0.212 79 G C 0.551 175.460 174.900 0.015 0.000 1.144 79 G CA 0.630 45.739 45.100 0.014 0.000 0.813 79 G HN 0.518 nan 8.290 nan 0.000 0.531 80 G N -1.755 107.047 108.800 0.002 0.000 2.488 80 G HA2 0.466 4.426 3.960 -0.001 0.000 0.301 80 G HA3 0.466 4.426 3.960 -0.001 0.000 0.301 80 G C -2.078 172.804 174.900 -0.031 0.000 1.339 80 G CA 0.101 45.202 45.100 0.002 0.000 0.803 80 G HN 0.673 nan 8.290 nan 0.000 0.482 81 V N -0.417 119.473 119.914 -0.039 0.000 2.680 81 V HA 0.810 4.929 4.120 -0.001 0.000 0.309 81 V C -0.779 175.211 176.094 -0.173 0.000 1.052 81 V CA -0.698 61.514 62.300 -0.146 0.000 0.908 81 V CB 1.536 33.250 31.823 -0.182 0.000 1.001 81 V HN 1.527 nan 8.190 nan 0.000 0.431 82 V N 7.282 127.023 119.914 -0.289 0.000 2.540 82 V HA 0.720 4.840 4.120 -0.001 0.000 0.302 82 V C -1.265 174.622 176.094 -0.345 0.000 1.035 82 V CA -0.347 61.841 62.300 -0.186 0.000 0.873 82 V CB 1.557 33.333 31.823 -0.078 0.000 0.992 82 V HN 0.755 nan 8.190 nan 0.000 0.428 83 F N 4.195 124.119 119.950 -0.043 0.000 2.523 83 F HA 0.581 5.107 4.527 -0.001 0.000 0.329 83 F C 0.315 176.081 175.800 -0.057 0.000 1.061 83 F CA -0.762 57.212 58.000 -0.043 0.000 0.967 83 F CB 1.753 40.727 39.000 -0.043 0.000 1.218 83 F HN 0.404 nan 8.300 nan 0.000 0.480 84 K N 2.739 123.206 120.400 0.112 0.000 2.264 84 K HA 0.572 4.892 4.320 -0.001 0.000 0.277 84 K C -1.095 175.527 176.600 0.035 0.000 1.067 84 K CA -0.334 55.926 56.287 -0.045 0.000 0.900 84 K CB 0.549 32.944 32.500 -0.174 0.000 1.124 84 K HN 0.614 nan 8.250 nan 0.000 0.469 85 V N -0.105 119.844 119.914 0.058 0.000 3.158 85 V HA 0.640 4.760 4.120 -0.001 0.000 0.315 85 V C -0.689 175.487 176.094 0.137 0.000 1.148 85 V CA -0.948 61.422 62.300 0.116 0.000 1.042 85 V CB 1.684 33.618 31.823 0.184 0.000 1.101 85 V HN 0.639 nan 8.190 nan 0.000 0.448 86 S N -0.172 115.621 115.700 0.155 0.000 2.473 86 S HA 0.405 4.874 4.470 -0.001 0.000 0.307 86 S C -0.575 174.083 174.600 0.097 0.000 1.094 86 S CA -0.551 57.709 58.200 0.098 0.000 1.070 86 S CB 0.512 63.729 63.200 0.028 0.000 1.019 86 S HN 1.153 nan 8.310 nan 0.000 0.480 87 H N 5.302 124.309 119.070 -0.104 0.000 2.908 87 H HA 0.283 4.839 4.556 -0.001 0.000 0.269 87 H C 0.956 176.108 175.328 -0.294 0.000 1.303 87 H CA -0.237 55.570 56.048 -0.402 0.000 1.341 87 H CB 0.319 29.827 29.762 -0.423 0.000 1.519 87 H HN 0.754 nan 8.280 nan 0.000 0.505 88 K N 3.476 123.600 120.400 -0.459 0.000 2.052 88 K HA -0.180 4.140 4.320 -0.001 0.000 0.215 88 K C -0.844 175.509 176.600 -0.412 0.000 1.053 88 K CA 1.977 58.052 56.287 -0.354 0.000 0.934 88 K CB -0.825 31.510 32.500 -0.275 0.000 0.717 88 K HN 0.497 nan 8.250 nan 0.000 0.450 89 P HA -0.192 nan 4.420 nan 0.000 0.216 89 P C 1.376 178.498 177.300 -0.297 0.000 1.153 89 P CA 1.898 64.720 63.100 -0.462 0.000 0.858 89 P CB 0.047 31.408 31.700 -0.565 0.000 0.789 90 S N -3.253 112.270 115.700 -0.296 0.000 2.497 90 S HA 0.324 4.794 4.470 -0.001 0.000 0.218 90 S C 1.740 176.302 174.600 -0.065 0.000 1.023 90 S CA 0.491 58.651 58.200 -0.068 0.000 0.913 90 S CB -0.622 62.639 63.200 0.102 0.000 0.800 90 S HN 0.278 nan 8.310 nan 0.000 0.505 91 G N 0.786 109.523 108.800 -0.106 0.000 2.179 91 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.260 91 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.260 91 G C -0.178 174.706 174.900 -0.026 0.000 0.977 91 G CA 0.300 45.360 45.100 -0.066 0.000 0.641 91 G HN 0.571 nan 8.290 nan 0.000 0.533 92 L N 1.371 122.584 121.223 -0.016 0.000 2.331 92 L HA 0.622 4.961 4.340 -0.001 0.000 0.278 92 L C 0.772 177.641 176.870 -0.002 0.000 1.106 92 L CA -0.339 54.489 54.840 -0.019 0.000 0.824 92 L CB 1.578 43.583 42.059 -0.090 0.000 1.142 92 L HN 0.022 nan 8.230 nan 0.000 0.443 93 V N 6.851 126.786 119.914 0.036 0.000 2.530 93 V HA 0.346 4.466 4.120 -0.001 0.000 0.282 93 V C 0.470 176.620 176.094 0.093 0.000 1.048 93 V CA -0.023 62.316 62.300 0.065 0.000 0.997 93 V CB 1.121 32.992 31.823 0.081 0.000 0.987 93 V HN 0.797 nan 8.190 nan 0.000 0.477 94 M N 3.655 123.317 119.600 0.103 0.000 2.719 94 M HA 0.750 5.230 4.480 -0.001 0.000 0.291 94 M C -0.613 175.767 176.300 0.133 0.000 1.264 94 M CA -0.757 54.635 55.300 0.153 0.000 0.811 94 M CB 2.317 34.985 32.600 0.113 0.000 1.756 94 M HN 0.539 nan 8.290 nan 0.000 0.464 95 A N 1.510 124.432 122.820 0.170 0.000 2.287 95 A HA 0.706 5.025 4.320 -0.001 0.000 0.317 95 A C -0.883 176.738 177.584 0.061 0.000 1.220 95 A CA -0.547 51.558 52.037 0.113 0.000 0.835 95 A CB 0.740 19.837 19.000 0.161 0.000 1.180 95 A HN 0.834 nan 8.150 nan 0.000 0.500 96 R N 2.591 123.104 120.500 0.021 0.000 2.360 96 R HA 0.400 4.739 4.340 -0.001 0.000 0.318 96 R C -0.689 175.612 176.300 0.002 0.000 0.950 96 R CA -0.434 55.630 56.100 -0.060 0.000 0.837 96 R CB 0.910 31.101 30.300 -0.183 0.000 1.165 96 R HN 0.745 nan 8.270 nan 0.000 0.458 97 K N 5.979 126.357 120.400 -0.037 0.000 2.213 97 K HA 0.317 4.637 4.320 -0.001 0.000 0.270 97 K C -1.151 175.424 176.600 -0.042 0.000 1.002 97 K CA -0.499 55.773 56.287 -0.024 0.000 0.868 97 K CB 0.884 33.365 32.500 -0.032 0.000 1.093 97 K HN 0.492 nan 8.250 nan 0.000 0.454 98 L N 6.261 127.491 121.223 0.012 0.000 2.296 98 L HA 0.485 4.825 4.340 -0.001 0.000 0.286 98 L C -0.428 176.453 176.870 0.019 0.000 1.023 98 L CA -0.849 53.994 54.840 0.006 0.000 0.812 98 L CB 1.411 43.520 42.059 0.083 0.000 1.223 98 L HN 0.578 nan 8.230 nan 0.000 0.421 99 I N 2.224 122.797 120.570 0.005 0.000 2.420 99 I HA 0.185 4.354 4.170 -0.001 0.000 0.282 99 I C -0.341 175.815 176.117 0.065 0.000 1.019 99 I CA -0.647 60.672 61.300 0.031 0.000 1.130 99 I CB 1.206 39.206 38.000 0.000 0.000 1.262 99 I HN 0.548 nan 8.210 nan 0.000 0.454 100 H N 7.262 126.342 119.070 0.017 0.000 2.955 100 H HA 0.417 4.973 4.556 -0.001 0.000 0.290 100 H C -1.153 174.201 175.328 0.043 0.000 1.047 100 H CA 0.376 56.444 56.048 0.033 0.000 1.484 100 H CB 0.513 30.292 29.762 0.028 0.000 1.501 100 H HN 0.474 nan 8.280 nan 0.000 0.521 101 L N 5.351 126.384 121.223 -0.317 0.000 2.372 101 L HA 0.207 4.547 4.340 -0.001 0.000 0.274 101 L C 0.031 176.748 176.870 -0.256 0.000 0.988 101 L CA -0.477 54.245 54.840 -0.196 0.000 0.833 101 L CB 1.692 43.706 42.059 -0.074 0.000 1.236 101 L HN 0.709 nan 8.230 nan 0.000 0.410 102 E N 4.583 124.679 120.200 -0.174 0.000 1.979 102 E HA 0.249 4.598 4.350 -0.001 0.000 0.285 102 E C -0.774 175.794 176.600 -0.053 0.000 1.188 102 E CA -0.138 56.206 56.400 -0.093 0.000 1.214 102 E CB 0.361 30.064 29.700 0.004 0.000 1.210 102 E HN 0.293 nan 8.360 nan 0.000 0.477 103 I N 1.919 122.446 120.570 -0.071 0.000 3.074 103 I HA 0.282 4.452 4.170 -0.001 0.000 0.310 103 I C -0.151 175.918 176.117 -0.080 0.000 1.153 103 I CA -1.139 60.124 61.300 -0.062 0.000 0.993 103 I CB 2.095 40.057 38.000 -0.063 0.000 1.237 103 I HN 0.269 nan 8.210 nan 0.000 0.443 104 K N 5.449 125.809 120.400 -0.066 0.000 2.494 104 K HA 0.057 4.377 4.320 -0.001 0.000 0.273 104 K C -1.592 174.937 176.600 -0.119 0.000 0.970 104 K CA -0.776 55.468 56.287 -0.072 0.000 0.963 104 K CB 0.231 32.700 32.500 -0.051 0.000 0.913 104 K HN 0.395 nan 8.250 nan 0.000 0.502 105 P HA -0.151 nan 4.420 nan 0.000 0.221 105 P C 0.821 178.038 177.300 -0.137 0.000 1.150 105 P CA 1.198 64.190 63.100 -0.179 0.000 0.800 105 P CB 0.181 31.807 31.700 -0.123 0.000 0.787 106 A N 1.014 123.782 122.820 -0.086 0.000 1.873 106 A HA -0.141 4.179 4.320 -0.001 0.000 0.215 106 A C 2.330 179.875 177.584 -0.064 0.000 1.186 106 A CA 1.499 53.499 52.037 -0.060 0.000 0.616 106 A CB -1.623 17.353 19.000 -0.040 0.000 0.823 106 A HN 0.269 nan 8.150 nan 0.000 0.442 107 I N 0.264 120.793 120.570 -0.069 0.000 2.252 107 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 107 I C 2.532 178.602 176.117 -0.078 0.000 1.102 107 I CA 2.096 63.359 61.300 -0.061 0.000 1.385 107 I CB -0.301 37.666 38.000 -0.054 0.000 1.064 107 I HN 0.487 nan 8.210 nan 0.000 0.414 108 R N 0.892 121.315 120.500 -0.129 0.000 2.127 108 R HA -0.168 4.172 4.340 -0.001 0.000 0.238 108 R C 1.732 177.966 176.300 -0.109 0.000 1.134 108 R CA 1.829 57.834 56.100 -0.159 0.000 0.975 108 R CB -1.036 29.055 30.300 -0.348 0.000 0.865 108 R HN 0.428 nan 8.270 nan 0.000 0.447 109 N N 0.956 119.598 118.700 -0.096 0.000 2.166 109 N HA -0.197 4.543 4.740 -0.001 0.000 0.186 109 N C 1.731 177.232 175.510 -0.015 0.000 1.019 109 N CA 1.399 54.424 53.050 -0.041 0.000 0.856 109 N CB -0.196 38.271 38.487 -0.032 0.000 0.993 109 N HN 0.503 nan 8.380 nan 0.000 0.426 110 Q N 0.647 120.433 119.800 -0.024 0.000 2.079 110 Q HA -0.021 4.318 4.340 -0.001 0.000 0.200 110 Q C 2.131 178.124 176.000 -0.011 0.000 0.974 110 Q CA 0.775 56.570 55.803 -0.013 0.000 0.840 110 Q CB 0.079 28.807 28.738 -0.017 0.000 0.898 110 Q HN 0.339 nan 8.270 nan 0.000 0.430 111 I N 0.314 120.871 120.570 -0.020 0.000 2.099 111 I HA -0.315 3.855 4.170 -0.001 0.000 0.239 111 I C 2.152 178.266 176.117 -0.004 0.000 1.066 111 I CA 0.918 62.206 61.300 -0.019 0.000 1.324 111 I CB -0.350 37.634 38.000 -0.027 0.000 1.037 111 I HN 0.233 nan 8.210 nan 0.000 0.401 112 I N 0.694 121.273 120.570 0.016 0.000 2.248 112 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 112 I C 2.662 178.814 176.117 0.058 0.000 1.107 112 I CA 1.560 62.893 61.300 0.056 0.000 1.373 112 I CB -0.620 37.437 38.000 0.095 0.000 1.055 112 I HN 0.143 nan 8.210 nan 0.000 0.418 113 R N 0.400 120.925 120.500 0.041 0.000 2.115 113 R HA -0.121 4.219 4.340 -0.001 0.000 0.226 113 R C 2.029 178.343 176.300 0.024 0.000 1.100 113 R CA 1.242 57.368 56.100 0.044 0.000 0.980 113 R CB -0.048 30.273 30.300 0.034 0.000 0.875 113 R HN 0.421 nan 8.270 nan 0.000 0.445 114 E N 0.252 120.453 120.200 0.001 0.000 2.216 114 E HA -0.104 4.246 4.350 -0.001 0.000 0.192 114 E C 1.845 178.412 176.600 -0.056 0.000 0.988 114 E CA 0.655 57.043 56.400 -0.019 0.000 0.834 114 E CB 0.103 29.790 29.700 -0.022 0.000 0.772 114 E HN 0.364 nan 8.360 nan 0.000 0.479 115 L N 1.102 122.286 121.223 -0.065 0.000 2.376 115 L HA -0.150 4.189 4.340 -0.001 0.000 0.219 115 L C 2.247 178.972 176.870 -0.242 0.000 1.133 115 L CA 0.413 55.161 54.840 -0.153 0.000 0.816 115 L CB -0.217 41.788 42.059 -0.089 0.000 0.933 115 L HN 0.090 nan 8.230 nan 0.000 0.449 116 Q N -0.013 119.739 119.800 -0.081 0.000 2.234 116 Q HA -0.170 4.170 4.340 -0.001 0.000 0.206 116 Q C 2.415 178.371 176.000 -0.075 0.000 0.980 116 Q CA 1.740 57.535 55.803 -0.013 0.000 0.869 116 Q CB -0.743 28.073 28.738 0.130 0.000 0.912 116 Q HN 0.585 nan 8.270 nan 0.000 0.436 117 V N -1.534 118.322 119.914 -0.098 0.000 3.186 117 V HA -0.150 3.970 4.120 -0.001 0.000 0.270 117 V C 1.751 177.728 176.094 -0.194 0.000 1.149 117 V CA 0.866 63.123 62.300 -0.071 0.000 1.160 117 V CB -0.545 31.251 31.823 -0.045 0.000 0.758 117 V HN 0.101 nan 8.190 nan 0.000 0.516 118 L N 0.793 121.734 121.223 -0.469 0.000 2.265 118 L HA -0.043 4.296 4.340 -0.001 0.000 0.215 118 L C 2.406 179.033 176.870 -0.405 0.000 1.117 118 L CA 1.976 56.380 54.840 -0.725 0.000 0.782 118 L CB -1.520 39.453 42.059 -1.810 0.000 0.914 118 L HN 0.515 nan 8.230 nan 0.000 0.441 119 H N -1.627 117.383 119.070 -0.100 0.000 2.491 119 H HA -0.096 4.459 4.556 -0.001 0.000 0.290 119 H C 1.494 176.893 175.328 0.119 0.000 1.050 119 H CA 0.755 56.909 56.048 0.178 0.000 1.309 119 H CB 0.431 30.322 29.762 0.215 0.000 1.392 119 H HN 0.205 nan 8.280 nan 0.000 0.554 120 E N -0.577 119.735 120.200 0.187 0.000 2.479 120 E HA 0.058 4.408 4.350 -0.001 0.000 0.193 120 E C -0.213 176.545 176.600 0.262 0.000 1.049 120 E CA 0.012 56.546 56.400 0.224 0.000 0.870 120 E CB 0.325 30.180 29.700 0.258 0.000 0.944 120 E HN 0.284 nan 8.360 nan 0.000 0.492 121 C N 3.054 122.414 119.300 0.101 0.000 2.183 121 C HA 0.328 4.788 4.460 -0.001 0.000 0.409 121 C C -0.324 174.774 174.990 0.180 0.000 1.022 121 C CA -1.140 57.972 59.018 0.156 0.000 1.367 121 C CB -1.666 26.084 27.740 0.016 0.000 1.650 121 C HN 0.172 nan 8.230 nan 0.000 0.499 122 N N 2.244 121.071 118.700 0.211 0.000 2.446 122 N HA 0.510 5.249 4.740 -0.001 0.000 0.265 122 N C -0.639 174.725 175.510 -0.242 0.000 0.975 122 N CA 0.096 53.159 53.050 0.022 0.000 0.928 122 N CB 1.970 40.503 38.487 0.076 0.000 1.160 122 N HN 0.571 nan 8.380 nan 0.000 0.495 123 S N 1.666 117.161 115.700 -0.341 0.000 2.565 123 S HA 0.390 4.859 4.470 -0.001 0.000 0.274 123 S C -2.392 171.991 174.600 -0.362 0.000 1.144 123 S CA -0.904 56.986 58.200 -0.517 0.000 0.849 123 S CB 1.705 64.270 63.200 -1.058 0.000 1.103 123 S HN 0.255 nan 8.310 nan 0.000 0.455 124 P HA 0.091 nan 4.420 nan 0.000 0.233 124 P C 0.262 177.200 177.300 -0.604 0.000 1.167 124 P CA 0.771 63.544 63.100 -0.545 0.000 0.770 124 P CB -0.225 31.059 31.700 -0.693 0.000 0.837 125 Y N -0.598 119.628 120.300 -0.123 0.000 2.555 125 Y HA 0.278 4.828 4.550 -0.001 0.000 0.259 125 Y C 1.017 176.892 175.900 -0.043 0.000 1.179 125 Y CA -0.543 57.512 58.100 -0.075 0.000 1.230 125 Y CB 0.482 38.906 38.460 -0.061 0.000 1.146 125 Y HN -0.187 nan 8.280 nan 0.000 0.526 126 I N 0.539 121.115 120.570 0.010 0.000 2.498 126 I HA 0.196 4.366 4.170 -0.001 0.000 0.290 126 I C -0.127 176.037 176.117 0.079 0.000 1.032 126 I CA -1.227 60.120 61.300 0.078 0.000 1.073 126 I CB 1.808 39.825 38.000 0.028 0.000 1.251 126 I HN -0.314 nan 8.210 nan 0.000 0.426 127 V N 5.166 125.167 119.914 0.145 0.000 2.617 127 V HA 0.067 4.187 4.120 -0.001 0.000 0.304 127 V C 1.304 177.443 176.094 0.075 0.000 1.040 127 V CA 0.155 62.513 62.300 0.097 0.000 1.149 127 V CB 0.610 32.498 31.823 0.109 0.000 0.914 127 V HN 0.970 nan 8.190 nan 0.000 0.487 128 G N 4.241 113.044 108.800 0.004 0.000 2.491 128 G HA2 0.291 4.251 3.960 -0.001 0.000 0.238 128 G HA3 0.291 4.251 3.960 -0.001 0.000 0.238 128 G C -0.901 173.952 174.900 -0.078 0.000 1.277 128 G CA -0.144 44.914 45.100 -0.070 0.000 0.851 128 G HN 0.643 nan 8.290 nan 0.000 0.573 129 F N 1.970 121.761 119.950 -0.265 0.000 2.532 129 F HA 0.599 5.126 4.527 -0.000 0.000 0.321 129 F C -0.027 175.596 175.800 -0.295 0.000 1.089 129 F CA -1.138 56.720 58.000 -0.237 0.000 0.926 129 F CB 1.765 40.671 39.000 -0.156 0.000 1.168 129 F HN 0.422 nan 8.300 nan 0.000 0.459 130 Y N 3.079 122.893 120.300 -0.809 0.000 2.558 130 Y HA 0.595 5.144 4.550 -0.001 0.000 0.273 130 Y C 1.035 176.513 175.900 -0.703 0.000 1.100 130 Y CA 0.034 57.825 58.100 -0.515 0.000 1.276 130 Y CB 0.690 39.000 38.460 -0.251 0.000 1.196 130 Y HN 0.734 nan 8.280 nan 0.000 0.527 131 G N -0.697 107.296 108.800 -1.344 0.000 2.340 131 G HA2 0.538 4.498 3.960 -0.001 0.000 0.298 131 G HA3 0.538 4.498 3.960 -0.001 0.000 0.298 131 G C -2.008 172.808 174.900 -0.141 0.000 1.498 131 G CA -0.286 44.475 45.100 -0.564 0.000 0.847 131 G HN 0.262 nan 8.290 nan 0.000 0.594 132 A N -0.081 122.926 122.820 0.313 0.000 2.393 132 A HA 1.036 5.356 4.320 -0.001 0.000 0.306 132 A C -0.814 176.951 177.584 0.301 0.000 1.050 132 A CA -0.522 51.665 52.037 0.251 0.000 0.724 132 A CB 1.031 20.203 19.000 0.287 0.000 1.248 132 A HN 2.175 nan 8.150 nan 0.000 0.424 133 F N -0.338 119.680 119.950 0.113 0.000 2.711 133 F HA 0.712 5.239 4.527 -0.001 0.000 0.313 133 F C -1.387 174.494 175.800 0.135 0.000 1.141 133 F CA -1.399 56.676 58.000 0.126 0.000 0.941 133 F CB 1.067 40.135 39.000 0.114 0.000 1.349 133 F HN 0.597 nan 8.300 nan 0.000 0.464 134 Y N 1.213 121.616 120.300 0.172 0.000 2.341 134 Y HA 0.606 5.156 4.550 -0.000 0.000 0.337 134 Y C 0.343 176.370 175.900 0.212 0.000 1.014 134 Y CA 0.080 58.221 58.100 0.067 0.000 1.111 134 Y CB 1.876 40.369 38.460 0.055 0.000 1.194 134 Y HN 0.944 nan 8.280 nan 0.000 0.462 135 S N 2.556 117.920 115.700 -0.559 0.000 3.325 135 S HA 0.166 4.635 4.470 -0.001 0.000 0.174 135 S C -0.826 173.420 174.600 -0.590 0.000 0.791 135 S CA 0.136 58.155 58.200 -0.302 0.000 1.138 135 S CB -0.007 63.160 63.200 -0.054 0.000 0.696 135 S HN 0.786 nan 8.310 nan 0.000 0.698 136 D N -0.272 119.889 120.400 -0.397 0.000 2.432 136 D HA 0.536 5.176 4.640 -0.001 0.000 0.265 136 D C 0.146 176.349 176.300 -0.161 0.000 1.160 136 D CA 0.545 54.400 54.000 -0.242 0.000 0.911 136 D CB 0.199 40.954 40.800 -0.074 0.000 1.052 136 D HN 0.809 nan 8.370 nan 0.000 0.508 137 G N 3.229 111.939 108.800 -0.150 0.000 2.132 137 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.234 137 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.234 137 G C -0.220 174.676 174.900 -0.006 0.000 0.989 137 G CA 0.280 45.415 45.100 0.057 0.000 0.676 137 G HN 0.649 nan 8.290 nan 0.000 0.522 138 E N -1.057 119.071 120.200 -0.120 0.000 2.472 138 E HA 0.448 4.797 4.350 -0.001 0.000 0.290 138 E C -0.142 176.397 176.600 -0.102 0.000 1.059 138 E CA -0.847 55.535 56.400 -0.030 0.000 0.861 138 E CB 0.964 30.674 29.700 0.017 0.000 1.213 138 E HN 0.944 nan 8.360 nan 0.000 0.425 139 I N -0.856 119.730 120.570 0.027 0.000 2.612 139 I HA 0.608 4.778 4.170 -0.001 0.000 0.295 139 I C -0.438 175.543 176.117 -0.227 0.000 1.011 139 I CA -0.264 61.009 61.300 -0.044 0.000 1.326 139 I CB 1.683 39.700 38.000 0.028 0.000 1.427 139 I HN 0.352 nan 8.210 nan 0.000 0.537 140 S N 6.150 121.563 115.700 -0.478 0.000 2.454 140 S HA 0.633 5.102 4.470 -0.001 0.000 0.306 140 S C -0.341 174.025 174.600 -0.389 0.000 1.100 140 S CA -0.595 57.262 58.200 -0.572 0.000 1.087 140 S CB 1.144 63.650 63.200 -1.157 0.000 1.019 140 S HN 0.475 nan 8.310 nan 0.000 0.480 141 I N 2.752 123.200 120.570 -0.204 0.000 2.382 141 I HA 0.317 4.487 4.170 -0.001 0.000 0.285 141 I C -0.766 175.311 176.117 -0.066 0.000 1.007 141 I CA -0.451 60.819 61.300 -0.049 0.000 1.142 141 I CB 1.161 39.165 38.000 0.007 0.000 1.289 141 I HN 0.487 nan 8.210 nan 0.000 0.453 142 C N 7.910 127.153 119.300 -0.095 0.000 2.307 142 C HA 0.681 5.141 4.460 -0.001 0.000 0.340 142 C C 0.455 175.443 174.990 -0.005 0.000 1.275 142 C CA -0.577 58.404 59.018 -0.061 0.000 1.811 142 C CB 0.101 27.823 27.740 -0.029 0.000 2.372 142 C HN 0.783 nan 8.230 nan 0.000 0.531 143 M N 1.203 120.882 119.600 0.132 0.000 2.744 143 M HA 0.603 5.083 4.480 -0.001 0.000 0.283 143 M C -0.490 175.988 176.300 0.295 0.000 1.275 143 M CA -0.576 54.812 55.300 0.147 0.000 0.796 143 M CB 1.271 33.934 32.600 0.105 0.000 1.739 143 M HN 0.621 nan 8.290 nan 0.000 0.454 144 E N 1.510 121.802 120.200 0.153 0.000 2.413 144 E HA -0.026 4.324 4.350 -0.001 0.000 0.263 144 E C -1.132 175.620 176.600 0.253 0.000 1.015 144 E CA -0.057 56.490 56.400 0.246 0.000 0.916 144 E CB 0.515 30.255 29.700 0.066 0.000 0.947 144 E HN 0.700 nan 8.360 nan 0.000 0.440 145 H N 5.985 125.160 119.070 0.175 0.000 2.620 145 H HA 0.137 4.693 4.556 -0.001 0.000 0.313 145 H C -0.684 174.703 175.328 0.099 0.000 1.075 145 H CA -0.856 55.264 56.048 0.121 0.000 1.397 145 H CB 0.652 30.482 29.762 0.112 0.000 1.446 145 H HN 0.427 nan 8.280 nan 0.000 0.493 146 M N 5.634 125.102 119.600 -0.220 0.000 2.103 146 M HA 0.029 4.509 4.480 -0.001 0.000 0.350 146 M C 0.536 176.585 176.300 -0.418 0.000 1.100 146 M CA -0.642 54.514 55.300 -0.240 0.000 1.042 146 M CB 0.751 33.331 32.600 -0.033 0.000 1.368 146 M HN 0.734 nan 8.290 nan 0.000 0.404 147 D N 1.340 121.404 120.400 -0.559 0.000 2.354 147 D HA -0.132 4.507 4.640 -0.001 0.000 0.216 147 D C 1.427 177.678 176.300 -0.082 0.000 0.970 147 D CA 1.199 55.001 54.000 -0.331 0.000 0.905 147 D CB -0.240 40.460 40.800 -0.165 0.000 0.903 147 D HN 0.711 nan 8.370 nan 0.000 0.508 148 G N -1.062 107.709 108.800 -0.048 0.000 2.744 148 G HA2 0.400 4.360 3.960 -0.001 0.000 0.211 148 G HA3 0.400 4.360 3.960 -0.001 0.000 0.211 148 G C 0.972 175.896 174.900 0.040 0.000 1.146 148 G CA 0.257 45.366 45.100 0.016 0.000 0.787 148 G HN 0.739 nan 8.290 nan 0.000 0.534 149 G N -0.111 108.713 108.800 0.039 0.000 2.642 149 G HA2 0.040 4.000 3.960 -0.001 0.000 0.231 149 G HA3 0.040 4.000 3.960 -0.001 0.000 0.231 149 G C 0.245 175.191 174.900 0.077 0.000 1.338 149 G CA 0.115 45.253 45.100 0.062 0.000 0.883 149 G HN 1.443 nan 8.290 nan 0.000 0.570 150 S N -0.775 114.967 115.700 0.071 0.000 2.616 150 S HA 0.663 5.133 4.470 -0.001 0.000 0.277 150 S C 1.657 176.313 174.600 0.093 0.000 1.234 150 S CA -0.140 58.105 58.200 0.076 0.000 1.028 150 S CB 1.743 64.976 63.200 0.055 0.000 0.988 150 S HN 0.918 nan 8.310 nan 0.000 0.522 151 L N 1.101 122.388 121.223 0.107 0.000 2.083 151 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 151 L C 2.693 179.632 176.870 0.115 0.000 1.083 151 L CA 1.930 56.852 54.840 0.137 0.000 0.752 151 L CB -0.677 41.463 42.059 0.135 0.000 0.899 151 L HN 0.941 nan 8.230 nan 0.000 0.433 152 D N -0.406 120.044 120.400 0.082 0.000 2.178 152 D HA -0.259 4.381 4.640 -0.001 0.000 0.201 152 D C 1.785 178.129 176.300 0.074 0.000 0.980 152 D CA 1.262 55.310 54.000 0.080 0.000 0.842 152 D CB -0.089 40.749 40.800 0.063 0.000 0.948 152 D HN 0.471 nan 8.370 nan 0.000 0.472 153 Q N 0.321 120.159 119.800 0.063 0.000 2.016 153 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 153 Q C 2.725 178.752 176.000 0.045 0.000 0.978 153 Q CA 1.838 57.669 55.803 0.047 0.000 0.833 153 Q CB -0.154 28.608 28.738 0.039 0.000 0.895 153 Q HN 0.401 nan 8.270 nan 0.000 0.427 154 V N -0.578 119.374 119.914 0.063 0.000 2.626 154 V HA -0.173 3.946 4.120 -0.001 0.000 0.252 154 V C 2.018 178.161 176.094 0.083 0.000 1.067 154 V CA 1.305 63.633 62.300 0.047 0.000 1.081 154 V CB -0.520 31.354 31.823 0.084 0.000 0.686 154 V HN 0.278 nan 8.190 nan 0.000 0.468 155 L N 0.790 122.085 121.223 0.120 0.000 2.131 155 L HA -0.065 4.274 4.340 -0.001 0.000 0.210 155 L C 2.473 179.398 176.870 0.091 0.000 1.092 155 L CA 1.949 56.870 54.840 0.135 0.000 0.759 155 L CB -0.846 41.293 42.059 0.133 0.000 0.903 155 L HN 0.352 nan 8.230 nan 0.000 0.435 156 K N -0.361 120.077 120.400 0.062 0.000 1.984 156 K HA -0.141 4.179 4.320 -0.001 0.000 0.209 156 K C 1.997 178.610 176.600 0.021 0.000 1.046 156 K CA 1.681 57.992 56.287 0.040 0.000 0.934 156 K CB -0.270 32.248 32.500 0.029 0.000 0.717 156 K HN 0.285 nan 8.250 nan 0.000 0.438 157 K N 0.545 120.946 120.400 0.001 0.000 2.209 157 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 157 K C 2.046 178.627 176.600 -0.031 0.000 1.048 157 K CA 1.245 57.516 56.287 -0.027 0.000 0.940 157 K CB -0.055 32.410 32.500 -0.059 0.000 0.729 157 K HN 0.157 nan 8.250 nan 0.000 0.451 158 A N 0.273 123.092 122.820 -0.002 0.000 2.095 158 A HA 0.219 4.539 4.320 -0.001 0.000 0.212 158 A C 1.848 179.482 177.584 0.083 0.000 1.162 158 A CA 1.067 53.128 52.037 0.039 0.000 0.753 158 A CB -0.243 18.836 19.000 0.132 0.000 0.840 158 A HN 0.382 nan 8.150 nan 0.000 0.468 159 G N -1.164 107.678 108.800 0.070 0.000 2.562 159 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.241 159 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.241 159 G C 0.486 175.438 174.900 0.088 0.000 1.120 159 G CA 0.886 46.021 45.100 0.059 0.000 0.673 159 G HN 0.875 nan 8.290 nan 0.000 0.519 160 R N -0.600 119.986 120.500 0.143 0.000 2.664 160 R HA 0.614 4.953 4.340 -0.001 0.000 0.266 160 R C -1.644 174.818 176.300 0.269 0.000 1.046 160 R CA -0.850 55.362 56.100 0.185 0.000 0.885 160 R CB 0.910 31.306 30.300 0.161 0.000 1.254 160 R HN 0.219 nan 8.270 nan 0.000 0.465 161 I N 3.932 124.660 120.570 0.263 0.000 2.406 161 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 161 I C -2.101 174.098 176.117 0.136 0.000 0.999 161 I CA -2.488 58.948 61.300 0.225 0.000 1.124 161 I CB 2.096 40.204 38.000 0.180 0.000 1.289 161 I HN 0.394 nan 8.210 nan 0.000 0.441 162 P HA -0.058 nan 4.420 nan 0.000 0.266 162 P C 0.637 177.931 177.300 -0.009 0.000 1.193 162 P CA 0.102 63.208 63.100 0.009 0.000 0.770 162 P CB 0.699 32.308 31.700 -0.151 0.000 0.836 163 E N 1.641 121.905 120.200 0.107 0.000 2.118 163 E HA -0.281 4.069 4.350 -0.001 0.000 0.195 163 E C 1.444 177.955 176.600 -0.148 0.000 0.992 163 E CA 1.120 57.519 56.400 -0.002 0.000 0.804 163 E CB 0.008 29.813 29.700 0.175 0.000 0.741 163 E HN 0.382 nan 8.360 nan 0.000 0.458 164 Q N 0.225 119.946 119.800 -0.132 0.000 2.030 164 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 164 Q C 2.308 178.180 176.000 -0.214 0.000 0.986 164 Q CA 1.071 56.767 55.803 -0.178 0.000 0.843 164 Q CB -0.237 28.411 28.738 -0.151 0.000 0.904 164 Q HN 0.421 nan 8.270 nan 0.000 0.420 165 I N 0.848 121.256 120.570 -0.270 0.000 2.202 165 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 165 I C 2.475 178.494 176.117 -0.164 0.000 1.091 165 I CA 0.981 62.130 61.300 -0.251 0.000 1.368 165 I CB -1.293 36.348 38.000 -0.598 0.000 1.058 165 I HN 0.177 nan 8.210 nan 0.000 0.410 166 L N 0.565 121.687 121.223 -0.168 0.000 2.187 166 L HA -0.160 4.180 4.340 -0.001 0.000 0.213 166 L C 2.573 179.371 176.870 -0.120 0.000 1.100 166 L CA 1.313 56.080 54.840 -0.120 0.000 0.765 166 L CB -1.064 40.910 42.059 -0.142 0.000 0.904 166 L HN 0.317 nan 8.230 nan 0.000 0.437 167 G N -0.307 108.384 108.800 -0.182 0.000 2.402 167 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 167 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 167 G C 1.718 176.451 174.900 -0.278 0.000 1.162 167 G CA 0.417 45.320 45.100 -0.328 0.000 0.777 167 G HN 0.244 nan 8.290 nan 0.000 0.539 168 K N -0.051 120.214 120.400 -0.226 0.000 2.057 168 K HA -0.009 4.310 4.320 -0.001 0.000 0.206 168 K C 2.630 179.113 176.600 -0.195 0.000 1.050 168 K CA 0.965 57.130 56.287 -0.204 0.000 0.935 168 K CB -0.211 32.177 32.500 -0.186 0.000 0.715 168 K HN 0.173 nan 8.250 nan 0.000 0.439 169 V N 0.946 120.757 119.914 -0.171 0.000 2.287 169 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 169 V C 2.132 178.182 176.094 -0.073 0.000 1.053 169 V CA 2.114 64.340 62.300 -0.123 0.000 1.027 169 V CB -0.434 31.359 31.823 -0.049 0.000 0.646 169 V HN 0.332 nan 8.190 nan 0.000 0.447 170 S N -0.152 115.519 115.700 -0.049 0.000 2.370 170 S HA -0.147 4.322 4.470 -0.001 0.000 0.226 170 S C 1.858 176.434 174.600 -0.039 0.000 1.033 170 S CA 1.743 59.949 58.200 0.009 0.000 1.011 170 S CB -0.374 62.835 63.200 0.015 0.000 0.852 170 S HN 0.514 nan 8.310 nan 0.000 0.457 171 I N 1.739 122.237 120.570 -0.119 0.000 2.142 171 I HA -0.229 3.940 4.170 -0.001 0.000 0.240 171 I C 2.761 178.729 176.117 -0.249 0.000 1.078 171 I CA 1.188 62.390 61.300 -0.163 0.000 1.343 171 I CB -0.566 37.329 38.000 -0.176 0.000 1.046 171 I HN 0.275 nan 8.210 nan 0.000 0.405 172 A N 0.354 123.045 122.820 -0.215 0.000 1.908 172 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 172 A C 2.443 179.917 177.584 -0.184 0.000 1.181 172 A CA 1.968 53.866 52.037 -0.232 0.000 0.627 172 A CB -1.046 17.953 19.000 -0.001 0.000 0.818 172 A HN 0.256 nan 8.150 nan 0.000 0.445 173 V N 0.295 120.158 119.914 -0.085 0.000 2.261 173 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 173 V C 2.445 178.513 176.094 -0.042 0.000 1.047 173 V CA 2.099 64.380 62.300 -0.032 0.000 1.015 173 V CB -0.677 31.145 31.823 -0.001 0.000 0.642 173 V HN 0.587 nan 8.190 nan 0.000 0.446 174 I N -0.454 120.088 120.570 -0.046 0.000 2.208 174 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 174 I C 2.553 178.617 176.117 -0.088 0.000 1.097 174 I CA 1.767 63.050 61.300 -0.028 0.000 1.363 174 I CB -0.467 37.541 38.000 0.013 0.000 1.051 174 I HN 0.297 nan 8.210 nan 0.000 0.413 175 K N 0.661 120.914 120.400 -0.245 0.000 2.097 175 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 175 K C 2.191 178.725 176.600 -0.111 0.000 1.050 175 K CA 1.296 57.392 56.287 -0.319 0.000 0.938 175 K CB -0.391 31.556 32.500 -0.922 0.000 0.718 175 K HN 0.428 nan 8.250 nan 0.000 0.442 176 G N 1.334 110.088 108.800 -0.077 0.000 2.421 176 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.216 176 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.216 176 G C 1.374 176.339 174.900 0.109 0.000 1.171 176 G CA 0.469 45.636 45.100 0.111 0.000 0.775 176 G HN 0.027 nan 8.290 nan 0.000 0.543 177 L N 1.027 122.286 121.223 0.060 0.000 2.017 177 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 177 L C 3.173 180.070 176.870 0.045 0.000 1.073 177 L CA 1.982 56.856 54.840 0.057 0.000 0.745 177 L CB -1.140 40.948 42.059 0.048 0.000 0.894 177 L HN 0.170 nan 8.230 nan 0.000 0.432 178 T N -1.807 112.773 114.554 0.043 0.000 2.720 178 T HA -0.272 4.077 4.350 -0.001 0.000 0.268 178 T C 1.737 176.469 174.700 0.053 0.000 1.037 178 T CA 1.742 63.864 62.100 0.037 0.000 1.144 178 T CB -0.480 68.406 68.868 0.030 0.000 0.864 178 T HN 0.365 nan 8.240 nan 0.000 0.444 179 Y N 1.788 122.090 120.300 0.003 0.000 2.114 179 Y HA -0.079 4.471 4.550 -0.000 0.000 0.284 179 Y C 2.039 177.951 175.900 0.019 0.000 1.143 179 Y CA 1.141 59.256 58.100 0.025 0.000 1.135 179 Y CB -0.592 37.910 38.460 0.070 0.000 0.980 179 Y HN 0.097 nan 8.280 nan 0.000 0.499 180 L N 0.186 121.392 121.223 -0.029 0.000 2.042 180 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 180 L C 2.780 179.568 176.870 -0.137 0.000 1.076 180 L CA 2.040 56.790 54.840 -0.150 0.000 0.749 180 L CB -0.543 41.394 42.059 -0.203 0.000 0.893 180 L HN 0.240 nan 8.230 nan 0.000 0.432 181 R N -0.245 120.199 120.500 -0.093 0.000 2.062 181 R HA -0.117 4.222 4.340 -0.001 0.000 0.226 181 R C 2.246 178.479 176.300 -0.112 0.000 1.125 181 R CA 0.995 57.052 56.100 -0.073 0.000 0.966 181 R CB 0.050 30.331 30.300 -0.032 0.000 0.861 181 R HN 0.229 nan 8.270 nan 0.000 0.433 182 E N 0.944 121.061 120.200 -0.137 0.000 2.047 182 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 182 E C 1.605 178.059 176.600 -0.242 0.000 0.987 182 E CA 1.336 57.646 56.400 -0.149 0.000 0.799 182 E CB 0.050 29.686 29.700 -0.106 0.000 0.752 182 E HN 0.399 nan 8.360 nan 0.000 0.449 183 K N -0.424 119.719 120.400 -0.429 0.000 2.393 183 K HA 0.057 4.377 4.320 -0.001 0.000 0.193 183 K C 0.996 177.067 176.600 -0.881 0.000 1.026 183 K CA 0.363 56.268 56.287 -0.637 0.000 1.064 183 K CB 0.467 32.459 32.500 -0.848 0.000 0.833 183 K HN 0.183 nan 8.250 nan 0.000 0.521 184 H N 0.042 118.949 119.070 -0.271 0.000 3.540 184 H HA 0.181 4.736 4.556 -0.001 0.000 0.259 184 H C -0.522 174.735 175.328 -0.119 0.000 1.197 184 H CA -0.117 55.826 56.048 -0.176 0.000 1.136 184 H CB 0.779 30.428 29.762 -0.188 0.000 1.605 184 H HN -0.014 nan 8.280 nan 0.000 0.657 185 K N 1.400 121.767 120.400 -0.054 0.000 3.278 185 K HA -0.168 4.152 4.320 -0.001 0.000 0.270 185 K C -0.181 176.414 176.600 -0.007 0.000 0.955 185 K CA 0.885 57.151 56.287 -0.036 0.000 0.723 185 K CB -1.796 30.683 32.500 -0.035 0.000 1.382 185 K HN 0.511 nan 8.250 nan 0.000 0.461 186 I N -2.890 117.676 120.570 -0.006 0.000 2.802 186 I HA 0.530 4.700 4.170 -0.001 0.000 0.298 186 I C -0.076 176.049 176.117 0.013 0.000 1.176 186 I CA -1.519 59.787 61.300 0.010 0.000 1.025 186 I CB 1.998 40.011 38.000 0.023 0.000 1.243 186 I HN 0.086 nan 8.210 nan 0.000 0.424 187 M N 2.318 121.950 119.600 0.052 0.000 2.444 187 M HA 0.436 4.915 4.480 -0.001 0.000 0.319 187 M C 0.334 176.722 176.300 0.147 0.000 1.183 187 M CA -0.117 55.240 55.300 0.097 0.000 1.032 187 M CB 1.616 34.287 32.600 0.119 0.000 1.569 187 M HN 0.826 nan 8.290 nan 0.000 0.468 188 H N 1.180 120.311 119.070 0.102 0.000 2.276 188 H HA 0.056 4.612 4.556 -0.001 0.000 0.301 188 H C 0.629 176.059 175.328 0.171 0.000 1.073 188 H CA 3.101 59.248 56.048 0.166 0.000 1.311 188 H CB 0.351 30.197 29.762 0.140 0.000 1.379 188 H HN 0.881 nan 8.280 nan 0.000 0.494 189 R N -1.669 119.048 120.500 0.362 0.000 3.603 189 R HA -0.176 4.164 4.340 -0.001 0.000 0.479 189 R C -0.644 175.817 176.300 0.267 0.000 0.745 189 R CA 1.149 57.411 56.100 0.270 0.000 1.476 189 R CB -1.598 28.827 30.300 0.209 0.000 2.147 189 R HN 0.455 nan 8.270 nan 0.000 0.447 190 D N 0.517 121.184 120.400 0.445 0.000 3.100 190 D HA 0.195 4.834 4.640 -0.001 0.000 0.350 190 D C -0.924 175.427 176.300 0.085 0.000 1.310 190 D CA -0.098 54.068 54.000 0.277 0.000 0.741 190 D CB 0.784 41.731 40.800 0.244 0.000 1.248 190 D HN -0.031 nan 8.370 nan 0.000 0.527 191 V N 2.834 122.658 119.914 -0.150 0.000 2.488 191 V HA 0.419 4.539 4.120 -0.001 0.000 0.277 191 V C 0.400 176.336 176.094 -0.263 0.000 1.046 191 V CA 0.263 62.337 62.300 -0.378 0.000 0.986 191 V CB 0.900 32.541 31.823 -0.304 0.000 0.989 191 V HN 0.370 nan 8.190 nan 0.000 0.475 192 K N 3.787 123.990 120.400 -0.327 0.000 2.660 192 K HA 0.358 4.678 4.320 -0.001 0.000 0.285 192 K C -3.050 173.361 176.600 -0.315 0.000 0.997 192 K CA -1.445 54.500 56.287 -0.569 0.000 0.861 192 K CB 1.223 33.135 32.500 -0.980 0.000 1.469 192 K HN 0.122 nan 8.250 nan 0.000 0.395 193 P HA -0.316 nan 4.420 nan 0.000 0.218 193 P C 1.464 178.743 177.300 -0.034 0.000 1.154 193 P CA 2.588 65.645 63.100 -0.073 0.000 0.872 193 P CB 0.039 31.739 31.700 0.001 0.000 0.790 194 S N -2.013 113.654 115.700 -0.055 0.000 2.447 194 S HA -0.090 4.380 4.470 -0.001 0.000 0.233 194 S C 1.466 176.071 174.600 0.009 0.000 1.006 194 S CA 1.031 59.226 58.200 -0.008 0.000 0.957 194 S CB -1.040 62.156 63.200 -0.007 0.000 0.773 194 S HN 0.077 nan 8.310 nan 0.000 0.507 195 N N 1.109 119.805 118.700 -0.006 0.000 2.276 195 N HA 0.383 5.122 4.740 -0.001 0.000 0.212 195 N C -0.738 174.820 175.510 0.080 0.000 1.127 195 N CA 0.089 53.175 53.050 0.060 0.000 0.834 195 N CB 0.187 38.746 38.487 0.120 0.000 1.014 195 N HN 0.536 nan 8.380 nan 0.000 0.491 196 I N 1.329 121.929 120.570 0.050 0.000 2.382 196 I HA 0.227 4.397 4.170 -0.001 0.000 0.285 196 I C -0.784 175.383 176.117 0.084 0.000 1.007 196 I CA -0.761 60.579 61.300 0.066 0.000 1.142 196 I CB 1.217 39.241 38.000 0.040 0.000 1.289 196 I HN -0.302 nan 8.210 nan 0.000 0.453 197 L N 7.453 128.732 121.223 0.094 0.000 2.375 197 L HA 0.689 5.028 4.340 -0.001 0.000 0.268 197 L C -0.007 176.927 176.870 0.106 0.000 1.058 197 L CA -0.721 54.176 54.840 0.095 0.000 0.803 197 L CB 1.820 43.929 42.059 0.084 0.000 1.212 197 L HN 0.402 nan 8.230 nan 0.000 0.451 198 V N -0.707 119.284 119.914 0.129 0.000 3.012 198 V HA 0.843 4.963 4.120 -0.001 0.000 0.307 198 V C -1.079 175.104 176.094 0.148 0.000 1.166 198 V CA -0.912 61.501 62.300 0.189 0.000 0.974 198 V CB 1.998 34.057 31.823 0.395 0.000 1.040 198 V HN 0.935 nan 8.190 nan 0.000 0.428 199 N N 0.675 119.469 118.700 0.156 0.000 2.469 199 N HA 0.487 5.227 4.740 -0.001 0.000 0.286 199 N C 0.773 176.353 175.510 0.116 0.000 1.275 199 N CA -0.264 52.835 53.050 0.081 0.000 0.790 199 N CB 1.450 39.950 38.487 0.021 0.000 1.446 199 N HN 0.853 nan 8.380 nan 0.000 0.501 200 S N -0.546 115.185 115.700 0.052 0.000 2.465 200 S HA -0.145 4.325 4.470 -0.001 0.000 0.241 200 S C 1.168 175.811 174.600 0.071 0.000 1.000 200 S CA 0.588 58.815 58.200 0.045 0.000 0.964 200 S CB -0.469 62.740 63.200 0.015 0.000 0.763 200 S HN 0.602 nan 8.310 nan 0.000 0.512 201 R N 0.844 121.391 120.500 0.077 0.000 2.313 201 R HA 0.214 4.554 4.340 -0.001 0.000 0.199 201 R C 1.604 177.977 176.300 0.121 0.000 0.958 201 R CA 0.420 56.565 56.100 0.076 0.000 1.047 201 R CB -0.369 29.959 30.300 0.047 0.000 0.955 201 R HN 0.620 nan 8.270 nan 0.000 0.481 202 G N 1.323 110.252 108.800 0.216 0.000 2.176 202 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.253 202 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.253 202 G C -0.236 174.767 174.900 0.171 0.000 0.979 202 G CA -0.075 45.248 45.100 0.372 0.000 0.641 202 G HN 0.415 nan 8.290 nan 0.000 0.530 203 E N -0.118 120.139 120.200 0.094 0.000 2.354 203 E HA 0.561 4.910 4.350 -0.001 0.000 0.269 203 E C 0.196 176.779 176.600 -0.028 0.000 1.036 203 E CA -0.147 56.250 56.400 -0.006 0.000 0.876 203 E CB 1.186 30.878 29.700 -0.013 0.000 1.009 203 E HN 0.406 nan 8.360 nan 0.000 0.416 204 I N 2.691 123.215 120.570 -0.077 0.000 2.410 204 I HA 0.291 4.460 4.170 -0.001 0.000 0.286 204 I C -0.450 175.693 176.117 0.043 0.000 1.009 204 I CA -0.638 60.624 61.300 -0.063 0.000 1.111 204 I CB 1.106 38.988 38.000 -0.197 0.000 1.262 204 I HN 0.270 nan 8.210 nan 0.000 0.443 205 K N 6.398 126.837 120.400 0.065 0.000 2.375 205 K HA 0.698 5.018 4.320 -0.001 0.000 0.249 205 K C -1.143 175.539 176.600 0.137 0.000 0.942 205 K CA -0.771 55.577 56.287 0.102 0.000 0.806 205 K CB 2.943 35.488 32.500 0.074 0.000 1.227 205 K HN 0.410 nan 8.250 nan 0.000 0.430 206 L N 1.991 123.329 121.223 0.191 0.000 2.357 206 L HA 0.543 4.883 4.340 -0.001 0.000 0.273 206 L C 0.128 177.220 176.870 0.370 0.000 1.080 206 L CA -0.695 54.313 54.840 0.279 0.000 0.803 206 L CB 0.976 43.237 42.059 0.337 0.000 1.174 206 L HN 0.858 nan 8.230 nan 0.000 0.443 207 C N -1.192 118.333 119.300 0.375 0.000 3.318 207 C HA 0.567 5.027 4.460 -0.001 0.000 0.329 207 C C -0.584 174.480 174.990 0.123 0.000 1.449 207 C CA -0.752 58.394 59.018 0.214 0.000 1.397 207 C CB 1.785 29.583 27.740 0.097 0.000 1.810 207 C HN 0.926 nan 8.230 nan 0.000 0.449 208 D N 0.525 120.802 120.400 -0.206 0.000 2.699 208 D HA -0.133 4.507 4.640 -0.001 0.000 0.239 208 D C -0.467 175.629 176.300 -0.341 0.000 1.136 208 D CA 1.727 55.594 54.000 -0.222 0.000 0.668 208 D CB -1.454 39.345 40.800 -0.000 0.000 1.060 208 D HN 0.758 nan 8.370 nan 0.000 0.429 209 F N -1.551 118.127 119.950 -0.454 0.000 2.432 209 F HA 0.671 5.197 4.527 -0.001 0.000 0.329 209 F C 1.267 176.900 175.800 -0.278 0.000 1.076 209 F CA -1.492 56.092 58.000 -0.694 0.000 1.018 209 F CB 0.862 39.394 39.000 -0.780 0.000 1.201 209 F HN -0.110 nan 8.300 nan 0.000 0.489 210 G N 1.270 110.088 108.800 0.030 0.000 2.588 210 G HA2 0.312 4.272 3.960 -0.001 0.000 0.297 210 G HA3 0.312 4.272 3.960 -0.001 0.000 0.297 210 G C 0.286 175.231 174.900 0.074 0.000 0.874 210 G CA 0.065 45.184 45.100 0.031 0.000 1.607 210 G HN 0.868 nan 8.290 nan 0.000 0.486 211 V N 2.241 122.163 119.914 0.013 0.000 2.949 211 V HA 0.281 4.400 4.120 -0.001 0.000 0.245 211 V C 1.277 177.358 176.094 -0.023 0.000 1.086 211 V CA 1.359 63.672 62.300 0.022 0.000 1.097 211 V CB 0.452 32.257 31.823 -0.030 0.000 0.762 211 V HN 0.554 nan 8.190 nan 0.000 0.470 212 S N -0.014 115.659 115.700 -0.045 0.000 2.438 212 S HA 0.530 5.000 4.470 -0.001 0.000 0.316 212 S C 1.224 175.815 174.600 -0.016 0.000 1.084 212 S CA 0.025 58.204 58.200 -0.035 0.000 1.107 212 S CB 1.082 64.252 63.200 -0.051 0.000 0.981 212 S HN 0.579 nan 8.310 nan 0.000 0.466 213 G N 3.339 112.135 108.800 -0.006 0.000 2.418 213 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 213 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 213 G C 1.209 176.109 174.900 -0.000 0.000 1.158 213 G CA 1.068 46.169 45.100 0.003 0.000 0.771 213 G HN 0.680 nan 8.290 nan 0.000 0.545 214 Q N 0.090 119.885 119.800 -0.007 0.000 2.135 214 Q HA 0.036 4.375 4.340 -0.001 0.000 0.204 214 Q C 2.386 178.379 176.000 -0.012 0.000 0.981 214 Q CA 1.051 56.848 55.803 -0.010 0.000 0.856 214 Q CB -0.518 28.210 28.738 -0.015 0.000 0.902 214 Q HN 0.491 nan 8.270 nan 0.000 0.425 215 L N -0.472 120.740 121.223 -0.017 0.000 2.056 215 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 215 L C 2.126 178.991 176.870 -0.007 0.000 1.078 215 L CA 1.071 55.900 54.840 -0.019 0.000 0.749 215 L CB -0.260 41.778 42.059 -0.034 0.000 0.901 215 L HN 0.351 nan 8.230 nan 0.000 0.433 216 I N -0.165 120.405 120.570 0.000 0.000 2.163 216 I HA -0.359 3.810 4.170 -0.001 0.000 0.243 216 I C 2.101 178.230 176.117 0.021 0.000 1.085 216 I CA 1.439 62.750 61.300 0.018 0.000 1.347 216 I CB -0.535 37.485 38.000 0.034 0.000 1.044 216 I HN 0.322 nan 8.210 nan 0.000 0.408 217 D N 0.717 121.126 120.400 0.015 0.000 2.097 217 D HA -0.132 4.508 4.640 -0.001 0.000 0.195 217 D C 2.230 178.536 176.300 0.010 0.000 0.989 217 D CA 1.430 55.439 54.000 0.015 0.000 0.827 217 D CB -0.306 40.500 40.800 0.009 0.000 0.966 217 D HN 0.195 nan 8.370 nan 0.000 0.456 218 S N 0.004 115.705 115.700 0.002 0.000 2.595 218 S HA 0.005 4.475 4.470 -0.001 0.000 0.235 218 S C 1.501 176.104 174.600 0.005 0.000 0.974 218 S CA 0.503 58.702 58.200 -0.001 0.000 0.942 218 S CB 0.076 63.269 63.200 -0.012 0.000 0.766 218 S HN 0.242 nan 8.310 nan 0.000 0.536 219 M N -0.300 119.306 119.600 0.010 0.000 2.313 219 M HA 0.357 4.837 4.480 -0.001 0.000 0.273 219 M C 1.807 178.119 176.300 0.021 0.000 1.049 219 M CA -0.027 55.282 55.300 0.015 0.000 1.004 219 M CB -0.778 31.830 32.600 0.013 0.000 1.461 219 M HN 0.258 nan 8.290 nan 0.000 0.514 220 A N 1.445 124.278 122.820 0.022 0.000 2.131 220 A HA -0.086 4.234 4.320 -0.001 0.000 0.220 220 A C 1.126 178.723 177.584 0.022 0.000 1.158 220 A CA 1.257 53.309 52.037 0.026 0.000 0.665 220 A CB -0.481 18.535 19.000 0.027 0.000 0.795 220 A HN 0.508 nan 8.150 nan 0.000 0.460 221 N N 0.211 118.922 118.700 0.019 0.000 2.635 221 N HA 0.227 4.967 4.740 -0.001 0.000 0.307 221 N C -0.052 175.469 175.510 0.019 0.000 1.433 221 N CA 0.721 53.782 53.050 0.018 0.000 0.973 221 N CB 0.327 38.824 38.487 0.017 0.000 1.304 221 N HN 0.379 nan 8.380 nan 0.000 0.507 225 G N 0.533 109.330 108.800 -0.005 0.000 2.777 225 G HA2 0.039 3.999 3.960 -0.001 0.000 0.686 225 G HA3 0.039 3.999 3.960 -0.001 0.000 0.686 225 G C 0.417 175.282 174.900 -0.058 0.000 1.177 225 G CA 0.624 45.709 45.100 -0.025 0.000 0.775 225 G HN 1.425 nan 8.290 nan 0.000 0.613 226 T N 1.380 115.885 114.554 -0.082 0.000 2.544 226 T HA -0.160 4.190 4.350 -0.001 0.000 0.264 226 T C 1.527 176.094 174.700 -0.222 0.000 1.096 226 T CA 2.187 64.216 62.100 -0.118 0.000 1.181 226 T CB -0.219 68.581 68.868 -0.114 0.000 0.864 226 T HN 0.783 nan 8.240 nan 0.000 0.415 227 R N 1.845 122.115 120.500 -0.382 0.000 2.480 227 R HA 0.327 4.667 4.340 -0.001 0.000 0.303 227 R C -0.239 175.743 176.300 -0.531 0.000 0.985 227 R CA -0.031 55.568 56.100 -0.835 0.000 1.051 227 R CB 0.383 30.030 30.300 -1.088 0.000 0.935 227 R HN 0.291 nan 8.270 nan 0.000 0.410 228 S N 2.386 117.854 115.700 -0.387 0.000 2.503 228 S HA 0.350 4.819 4.470 -0.001 0.000 0.301 228 S C -0.527 174.038 174.600 -0.057 0.000 1.087 228 S CA -0.725 57.412 58.200 -0.105 0.000 1.042 228 S CB 0.652 63.850 63.200 -0.003 0.000 1.043 228 S HN 0.602 nan 8.310 nan 0.000 0.489 229 Y N 2.499 122.924 120.300 0.209 0.000 2.584 229 Y HA 0.390 4.940 4.550 -0.001 0.000 0.254 229 Y C 0.697 176.763 175.900 0.277 0.000 1.177 229 Y CA -0.407 57.857 58.100 0.273 0.000 1.216 229 Y CB 0.244 38.815 38.460 0.186 0.000 1.172 229 Y HN 0.386 nan 8.280 nan 0.000 0.529 230 M N 1.108 120.856 119.600 0.247 0.000 2.217 230 M HA 0.144 4.624 4.480 -0.001 0.000 0.354 230 M C 0.815 177.033 176.300 -0.137 0.000 1.225 230 M CA -0.134 55.205 55.300 0.066 0.000 1.137 230 M CB 0.803 33.375 32.600 -0.047 0.000 1.576 230 M HN 0.262 nan 8.290 nan 0.000 0.461 231 S N 3.132 118.638 115.700 -0.322 0.000 2.589 231 S HA 0.175 4.645 4.470 -0.001 0.000 0.265 231 S C -2.101 172.050 174.600 -0.749 0.000 1.342 231 S CA -1.019 56.632 58.200 -0.915 0.000 1.005 231 S CB 0.394 63.323 63.200 -0.452 0.000 0.909 231 S HN 0.443 nan 8.310 nan 0.000 0.555 232 P HA -0.149 nan 4.420 nan 0.000 0.216 232 P C 1.750 178.855 177.300 -0.325 0.000 1.153 232 P CA 1.417 64.183 63.100 -0.556 0.000 0.848 232 P CB -0.085 31.276 31.700 -0.566 0.000 0.787 233 E N 0.578 120.617 120.200 -0.268 0.000 2.110 233 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 233 E C 2.126 178.667 176.600 -0.099 0.000 0.988 233 E CA 1.244 57.577 56.400 -0.111 0.000 0.804 233 E CB -0.859 28.836 29.700 -0.007 0.000 0.745 233 E HN 0.204 nan 8.360 nan 0.000 0.458 234 R N 0.662 121.026 120.500 -0.227 0.000 2.115 234 R HA 0.029 4.369 4.340 -0.001 0.000 0.226 234 R C 2.610 178.741 176.300 -0.283 0.000 1.100 234 R CA 0.671 56.514 56.100 -0.429 0.000 0.980 234 R CB -0.134 29.729 30.300 -0.728 0.000 0.875 234 R HN 0.211 nan 8.270 nan 0.000 0.445 235 L N 0.209 121.295 121.223 -0.227 0.000 2.217 235 L HA -0.111 4.228 4.340 -0.001 0.000 0.211 235 L C 2.283 179.088 176.870 -0.109 0.000 1.107 235 L CA 1.221 55.967 54.840 -0.158 0.000 0.783 235 L CB -0.149 41.814 42.059 -0.161 0.000 0.919 235 L HN 0.286 nan 8.230 nan 0.000 0.442 236 Q N -0.872 118.863 119.800 -0.108 0.000 2.250 236 Q HA 0.143 4.482 4.340 -0.001 0.000 0.200 236 Q C 0.976 176.938 176.000 -0.063 0.000 0.941 236 Q CA 0.753 56.511 55.803 -0.075 0.000 0.872 236 Q CB 0.529 29.221 28.738 -0.078 0.000 0.965 236 Q HN 0.518 nan 8.270 nan 0.000 0.480 237 G N -0.525 108.247 108.800 -0.047 0.000 2.588 237 G HA2 0.118 4.078 3.960 -0.001 0.000 0.281 237 G HA3 0.118 4.078 3.960 -0.001 0.000 0.281 237 G C -0.063 174.891 174.900 0.089 0.000 1.223 237 G CA 0.182 45.256 45.100 -0.043 0.000 0.871 237 G HN 0.018 nan 8.290 nan 0.000 0.492 238 T N -2.457 112.135 114.554 0.063 0.000 3.069 238 T HA 0.201 4.551 4.350 -0.001 0.000 0.252 238 T C 0.180 175.029 174.700 0.248 0.000 1.053 238 T CA 0.283 62.513 62.100 0.217 0.000 0.964 238 T CB -0.122 68.808 68.868 0.103 0.000 1.005 238 T HN 0.297 nan 8.240 nan 0.000 0.532 239 H N 2.569 121.706 119.070 0.111 0.000 2.799 239 H HA 0.409 4.965 4.556 -0.001 0.000 0.225 239 H C -0.605 174.786 175.328 0.104 0.000 1.904 239 H CA -1.325 54.747 56.048 0.040 0.000 1.344 239 H CB -1.319 28.460 29.762 0.028 0.000 1.744 239 H HN 0.713 nan 8.280 nan 0.000 0.542 240 Y N -1.952 118.404 120.300 0.093 0.000 2.615 240 Y HA 0.694 5.244 4.550 -0.001 0.000 0.341 240 Y C -0.395 175.526 175.900 0.037 0.000 1.089 240 Y CA -1.095 57.031 58.100 0.044 0.000 1.049 240 Y CB 1.250 39.723 38.460 0.022 0.000 1.296 240 Y HN 0.135 nan 8.280 nan 0.000 0.470 241 S N -0.309 115.453 115.700 0.103 0.000 3.211 241 S HA 0.294 4.764 4.470 -0.001 0.000 0.320 241 S C 0.748 175.425 174.600 0.130 0.000 1.225 241 S CA 0.035 58.246 58.200 0.019 0.000 1.044 241 S CB 0.324 63.501 63.200 -0.038 0.000 1.410 241 S HN 1.512 nan 8.310 nan 0.000 0.640 242 V N 1.692 121.652 119.914 0.077 0.000 2.439 242 V HA -0.161 3.958 4.120 -0.001 0.000 0.253 242 V C 2.104 178.258 176.094 0.099 0.000 1.074 242 V CA 2.297 64.650 62.300 0.088 0.000 1.076 242 V CB -1.217 30.636 31.823 0.050 0.000 0.664 242 V HN 0.697 nan 8.190 nan 0.000 0.461 243 Q N 0.416 120.271 119.800 0.090 0.000 2.234 243 Q HA -0.145 4.195 4.340 -0.001 0.000 0.206 243 Q C 2.553 178.631 176.000 0.130 0.000 0.980 243 Q CA 1.888 57.746 55.803 0.091 0.000 0.869 243 Q CB -0.695 28.087 28.738 0.074 0.000 0.912 243 Q HN 0.779 nan 8.270 nan 0.000 0.436 244 S N 0.729 116.526 115.700 0.161 0.000 2.399 244 S HA -0.141 4.329 4.470 -0.001 0.000 0.231 244 S C 1.200 175.914 174.600 0.190 0.000 1.022 244 S CA 1.099 59.401 58.200 0.170 0.000 0.983 244 S CB 0.038 63.356 63.200 0.197 0.000 0.803 244 S HN 0.304 nan 8.310 nan 0.000 0.480 245 D N 1.194 121.691 120.400 0.162 0.000 2.178 245 D HA -0.048 4.591 4.640 -0.001 0.000 0.202 245 D C 1.913 178.276 176.300 0.106 0.000 0.974 245 D CA 0.695 54.775 54.000 0.132 0.000 0.841 245 D CB -0.226 40.644 40.800 0.116 0.000 0.953 245 D HN 0.360 nan 8.370 nan 0.000 0.478 246 I N 0.650 121.279 120.570 0.098 0.000 2.226 246 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 246 I C 2.401 178.549 176.117 0.051 0.000 1.100 246 I CA 0.760 62.084 61.300 0.041 0.000 1.374 246 I CB -1.239 36.770 38.000 0.014 0.000 1.057 246 I HN 0.291 nan 8.210 nan 0.000 0.413 247 W N 2.256 123.538 121.300 -0.029 0.000 2.338 247 W HA -0.219 4.441 4.660 0.000 0.000 0.304 247 W C 2.467 178.988 176.519 0.002 0.000 1.212 247 W CA 1.862 59.191 57.345 -0.027 0.000 1.264 247 W CB -0.427 29.025 29.460 -0.013 0.000 1.142 247 W HN 0.105 nan 8.180 nan 0.000 0.512 248 S N 1.085 116.929 115.700 0.240 0.000 2.368 248 S HA -0.272 4.198 4.470 -0.001 0.000 0.225 248 S C 1.907 176.516 174.600 0.016 0.000 1.030 248 S CA 1.791 60.098 58.200 0.179 0.000 0.999 248 S CB -0.705 62.604 63.200 0.181 0.000 0.844 248 S HN 0.405 nan 8.310 nan 0.000 0.459 249 M N 1.675 121.262 119.600 -0.022 0.000 2.086 249 M HA -0.082 4.397 4.480 -0.001 0.000 0.261 249 M C 2.149 178.402 176.300 -0.079 0.000 1.067 249 M CA 1.833 57.110 55.300 -0.039 0.000 1.116 249 M CB -0.781 31.810 32.600 -0.016 0.000 1.348 249 M HN 0.389 nan 8.290 nan 0.000 0.407 250 G N 0.889 109.578 108.800 -0.184 0.000 2.459 250 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 250 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 250 G C 1.308 176.028 174.900 -0.301 0.000 1.183 250 G CA 1.144 46.071 45.100 -0.287 0.000 0.776 250 G HN 0.454 nan 8.290 nan 0.000 0.552 251 L N 1.183 122.179 121.223 -0.377 0.000 2.042 251 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 251 L C 3.025 179.866 176.870 -0.047 0.000 1.076 251 L CA 2.397 57.069 54.840 -0.279 0.000 0.749 251 L CB -0.616 41.300 42.059 -0.238 0.000 0.893 251 L HN 0.205 nan 8.230 nan 0.000 0.432 252 S N -0.659 115.073 115.700 0.052 0.000 2.382 252 S HA -0.153 4.316 4.470 -0.001 0.000 0.228 252 S C 1.928 176.554 174.600 0.042 0.000 1.027 252 S CA 1.520 59.774 58.200 0.089 0.000 0.991 252 S CB -0.420 62.777 63.200 -0.004 0.000 0.823 252 S HN 0.428 nan 8.310 nan 0.000 0.469 253 L N 0.882 122.106 121.223 0.002 0.000 2.056 253 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 253 L C 2.338 179.187 176.870 -0.035 0.000 1.078 253 L CA 0.801 55.663 54.840 0.036 0.000 0.749 253 L CB -0.642 41.471 42.059 0.090 0.000 0.901 253 L HN 0.195 nan 8.230 nan 0.000 0.433 254 V N -0.092 119.735 119.914 -0.145 0.000 2.343 254 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 254 V C 2.467 178.509 176.094 -0.088 0.000 1.051 254 V CA 2.027 64.205 62.300 -0.203 0.000 1.036 254 V CB -0.490 31.179 31.823 -0.258 0.000 0.654 254 V HN 0.509 nan 8.190 nan 0.000 0.451 255 E N -0.035 120.147 120.200 -0.030 0.000 2.038 255 E HA -0.263 4.087 4.350 -0.001 0.000 0.195 255 E C 2.230 178.879 176.600 0.082 0.000 1.000 255 E CA 1.831 58.257 56.400 0.044 0.000 0.803 255 E CB -0.167 29.621 29.700 0.148 0.000 0.750 255 E HN 0.552 nan 8.360 nan 0.000 0.448 256 M N -0.160 119.495 119.600 0.093 0.000 2.296 256 M HA -0.065 4.414 4.480 -0.001 0.000 0.265 256 M C 2.235 178.621 176.300 0.143 0.000 1.064 256 M CA 1.148 56.522 55.300 0.123 0.000 1.109 256 M CB 0.099 32.773 32.600 0.123 0.000 1.396 256 M HN 0.189 nan 8.290 nan 0.000 0.430 257 A N -0.543 122.337 122.820 0.101 0.000 2.021 257 A HA 0.048 4.367 4.320 -0.001 0.000 0.216 257 A C 2.080 179.845 177.584 0.301 0.000 1.163 257 A CA 0.791 52.906 52.037 0.131 0.000 0.676 257 A CB -0.206 18.672 19.000 -0.203 0.000 0.818 257 A HN 0.286 nan 8.150 nan 0.000 0.453 258 V N -1.735 118.295 119.914 0.193 0.000 2.949 258 V HA 0.338 4.457 4.120 -0.001 0.000 0.245 258 V C 1.806 177.966 176.094 0.110 0.000 1.086 258 V CA 1.216 63.663 62.300 0.245 0.000 1.097 258 V CB 0.005 31.917 31.823 0.148 0.000 0.762 258 V HN 0.977 nan 8.190 nan 0.000 0.470 259 G N 1.379 110.236 108.800 0.096 0.000 2.192 259 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.193 259 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.193 259 G C 0.227 175.162 174.900 0.058 0.000 0.999 259 G CA 0.097 45.236 45.100 0.065 0.000 0.659 259 G HN 0.776 nan 8.290 nan 0.000 0.503 260 R N -2.134 118.405 120.500 0.065 0.000 2.728 260 R HA 0.506 4.845 4.340 -0.001 0.000 0.274 260 R C -0.558 175.796 176.300 0.090 0.000 1.032 260 R CA -1.078 55.071 56.100 0.081 0.000 0.866 260 R CB 0.357 30.690 30.300 0.054 0.000 1.263 260 R HN 0.542 nan 8.270 nan 0.000 0.475 261 Y N 2.940 123.239 120.300 -0.002 0.000 2.804 261 Y HA 0.092 4.642 4.550 -0.001 0.000 0.338 261 Y C -1.701 174.161 175.900 -0.064 0.000 1.252 261 Y CA -0.982 57.092 58.100 -0.043 0.000 1.576 261 Y CB 0.795 39.206 38.460 -0.081 0.000 1.223 261 Y HN 0.536 nan 8.280 nan 0.000 0.536 262 P HA -0.130 nan 4.420 nan 0.000 0.222 262 P C -0.631 176.413 177.300 -0.428 0.000 1.142 262 P CA 1.605 64.456 63.100 -0.415 0.000 0.788 262 P CB 0.084 31.538 31.700 -0.410 0.000 0.767 263 I N 0.378 120.556 120.570 -0.654 0.000 2.436 263 I HA 0.315 4.484 4.170 -0.001 0.000 0.289 263 I C -2.286 173.707 176.117 -0.206 0.000 1.010 263 I CA -2.943 58.114 61.300 -0.405 0.000 1.098 263 I CB 2.351 40.154 38.000 -0.328 0.000 1.266 263 I HN -0.266 nan 8.210 nan 0.000 0.434 264 P HA 0.256 nan 4.420 nan 0.000 0.277 264 P C -2.662 174.493 177.300 -0.241 0.000 1.240 264 P CA -1.589 61.219 63.100 -0.487 0.000 0.798 264 P CB 0.170 31.583 31.700 -0.478 0.000 0.979 265 P HA 0.128 nan 4.420 nan 0.000 0.269 265 P C -2.168 175.112 177.300 -0.034 0.000 1.209 265 P CA -1.021 62.041 63.100 -0.063 0.000 0.776 265 P CB -0.908 30.797 31.700 0.008 0.000 0.876 266 P HA 0.117 nan 4.420 nan 0.000 0.275 266 P C -0.492 176.824 177.300 0.027 0.000 1.228 266 P CA 0.017 63.123 63.100 0.011 0.000 0.786 266 P CB 0.537 32.258 31.700 0.034 0.000 0.927 267 D N 0.388 120.803 120.400 0.025 0.000 2.423 267 D HA 0.348 4.988 4.640 -0.001 0.000 0.255 267 D C 1.488 177.812 176.300 0.039 0.000 1.174 267 D CA -0.756 53.262 54.000 0.030 0.000 1.008 267 D CB 0.078 40.892 40.800 0.023 0.000 1.101 267 D HN 0.263 nan 8.370 nan 0.000 0.516 268 A N 0.243 123.084 122.820 0.036 0.000 1.892 268 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 268 A C 1.915 179.524 177.584 0.043 0.000 1.188 268 A CA 1.830 53.891 52.037 0.039 0.000 0.631 268 A CB -0.879 18.139 19.000 0.030 0.000 0.822 268 A HN 0.620 nan 8.150 nan 0.000 0.447 269 K N -0.877 119.542 120.400 0.032 0.000 2.148 269 K HA -0.145 4.175 4.320 -0.001 0.000 0.204 269 K C 2.114 178.732 176.600 0.030 0.000 1.050 269 K CA 1.375 57.680 56.287 0.029 0.000 0.942 269 K CB -0.093 32.419 32.500 0.020 0.000 0.724 269 K HN 0.713 nan 8.250 nan 0.000 0.446 270 E N 1.046 121.265 120.200 0.031 0.000 2.072 270 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 270 E C 1.982 178.607 176.600 0.042 0.000 0.982 270 E CA 0.586 57.002 56.400 0.025 0.000 0.803 270 E CB 0.109 29.820 29.700 0.020 0.000 0.755 270 E HN 0.197 nan 8.360 nan 0.000 0.453 271 L N 0.812 122.087 121.223 0.086 0.000 2.083 271 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 271 L C 2.623 179.601 176.870 0.181 0.000 1.083 271 L CA 1.318 56.265 54.840 0.178 0.000 0.752 271 L CB -0.338 41.844 42.059 0.204 0.000 0.899 271 L HN 0.259 nan 8.230 nan 0.000 0.433 272 E N 0.353 120.619 120.200 0.110 0.000 2.160 272 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 272 E C 2.254 178.890 176.600 0.061 0.000 0.991 272 E CA 1.025 57.478 56.400 0.088 0.000 0.810 272 E CB 0.065 29.798 29.700 0.055 0.000 0.742 272 E HN 0.483 nan 8.360 nan 0.000 0.466 273 L N -0.241 120.999 121.223 0.029 0.000 2.068 273 L HA -0.126 4.214 4.340 -0.001 0.000 0.204 273 L C 2.707 179.545 176.870 -0.053 0.000 1.076 273 L CA 0.801 55.638 54.840 -0.006 0.000 0.753 273 L CB -0.464 41.587 42.059 -0.013 0.000 0.910 273 L HN 0.231 nan 8.230 nan 0.000 0.439 274 M N -0.543 118.988 119.600 -0.114 0.000 2.065 274 M HA -0.136 4.344 4.480 -0.001 0.000 0.259 274 M C 0.654 176.706 176.300 -0.414 0.000 1.071 274 M CA 1.885 56.984 55.300 -0.334 0.000 1.109 274 M CB -0.426 31.851 32.600 -0.539 0.000 1.313 274 M HN -0.031 nan 8.290 nan 0.000 0.408 307 P HA 0.209 nan 4.420 nan 0.000 0.266 307 P C -0.318 176.972 177.300 -0.016 0.000 1.193 307 P CA 0.029 63.118 63.100 -0.018 0.000 0.770 307 P CB 0.407 32.092 31.700 -0.026 0.000 0.836 308 M N 0.977 120.565 119.600 -0.021 0.000 2.202 308 M HA 0.355 4.835 4.480 -0.001 0.000 0.316 308 M C 0.625 176.925 176.300 0.001 0.000 1.138 308 M CA -0.549 54.744 55.300 -0.011 0.000 1.151 308 M CB 0.599 33.184 32.600 -0.025 0.000 1.422 308 M HN 0.446 nan 8.290 nan 0.000 0.471 309 A N 1.238 124.074 122.820 0.026 0.000 2.332 309 A HA 0.323 4.643 4.320 -0.001 0.000 0.258 309 A C 1.090 178.704 177.584 0.051 0.000 1.087 309 A CA -0.450 51.613 52.037 0.043 0.000 0.802 309 A CB 0.038 19.081 19.000 0.072 0.000 1.042 309 A HN 0.941 nan 8.150 nan 0.000 0.489 310 I N -0.323 120.281 120.570 0.057 0.000 2.087 310 I HA -0.317 3.853 4.170 -0.001 0.000 0.240 310 I C 2.143 178.316 176.117 0.092 0.000 1.054 310 I CA 2.400 63.735 61.300 0.058 0.000 1.311 310 I CB -0.441 37.597 38.000 0.063 0.000 1.024 310 I HN 0.857 nan 8.210 nan 0.000 0.402 311 F N 1.449 121.401 119.950 0.004 0.000 2.102 311 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 311 F C 2.584 178.401 175.800 0.029 0.000 1.105 311 F CA 1.974 59.981 58.000 0.011 0.000 1.239 311 F CB -0.381 38.624 39.000 0.008 0.000 0.991 311 F HN 0.068 nan 8.300 nan 0.000 0.474 312 E N 0.072 120.324 120.200 0.087 0.000 2.114 312 E HA -0.299 4.050 4.350 -0.001 0.000 0.199 312 E C 2.164 178.735 176.600 -0.049 0.000 1.008 312 E CA 1.704 58.113 56.400 0.015 0.000 0.810 312 E CB -0.389 29.360 29.700 0.082 0.000 0.739 312 E HN 0.466 nan 8.360 nan 0.000 0.456 313 L N 0.577 121.778 121.223 -0.038 0.000 2.072 313 L HA -0.092 4.248 4.340 -0.001 0.000 0.205 313 L C 2.103 178.963 176.870 -0.017 0.000 1.079 313 L CA 1.429 56.262 54.840 -0.011 0.000 0.752 313 L CB -0.305 41.751 42.059 -0.004 0.000 0.906 313 L HN 0.178 nan 8.230 nan 0.000 0.436 314 L N -0.559 120.598 121.223 -0.111 0.000 2.141 314 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 314 L C 2.167 178.897 176.870 -0.233 0.000 1.094 314 L CA 1.484 56.239 54.840 -0.142 0.000 0.763 314 L CB -0.756 41.216 42.059 -0.146 0.000 0.908 314 L HN 0.367 nan 8.230 nan 0.000 0.437 315 D N -0.577 119.564 120.400 -0.432 0.000 2.144 315 D HA -0.244 4.395 4.640 -0.001 0.000 0.200 315 D C 2.107 178.301 176.300 -0.177 0.000 0.978 315 D CA 0.989 54.719 54.000 -0.450 0.000 0.833 315 D CB -0.003 40.367 40.800 -0.718 0.000 0.961 315 D HN 0.238 nan 8.370 nan 0.000 0.470 316 Y N 0.802 120.991 120.300 -0.185 0.000 2.089 316 Y HA -0.153 4.397 4.550 -0.001 0.000 0.282 316 Y C 2.132 177.993 175.900 -0.064 0.000 1.139 316 Y CA 1.709 59.753 58.100 -0.093 0.000 1.123 316 Y CB -0.243 38.183 38.460 -0.056 0.000 0.980 316 Y HN 0.003 nan 8.280 nan 0.000 0.493 317 I N -0.987 119.684 120.570 0.169 0.000 2.151 317 I HA -0.375 3.795 4.170 -0.001 0.000 0.243 317 I C 2.099 178.184 176.117 -0.054 0.000 1.080 317 I CA 1.622 62.989 61.300 0.112 0.000 1.339 317 I CB -0.591 37.457 38.000 0.080 0.000 1.039 317 I HN 0.138 nan 8.210 nan 0.000 0.409 318 V N 0.663 120.506 119.914 -0.119 0.000 2.488 318 V HA -0.152 3.968 4.120 -0.001 0.000 0.246 318 V C 1.893 177.904 176.094 -0.138 0.000 1.046 318 V CA 1.661 63.867 62.300 -0.156 0.000 1.053 318 V CB -0.582 31.151 31.823 -0.151 0.000 0.679 318 V HN 0.442 nan 8.190 nan 0.000 0.458 319 N N -1.096 117.514 118.700 -0.150 0.000 2.508 319 N HA 0.052 4.791 4.740 -0.001 0.000 0.186 319 N C 0.807 176.199 175.510 -0.197 0.000 1.034 319 N CA 0.208 53.169 53.050 -0.148 0.000 0.885 319 N CB 0.099 38.507 38.487 -0.131 0.000 1.135 319 N HN 0.361 nan 8.380 nan 0.000 0.435 320 E N 2.522 122.518 120.200 -0.340 0.000 2.404 320 E HA 0.141 4.490 4.350 -0.001 0.000 0.261 320 E C -2.080 174.345 176.600 -0.292 0.000 1.074 320 E CA -1.517 54.592 56.400 -0.485 0.000 0.917 320 E CB -0.068 28.878 29.700 -1.257 0.000 0.965 320 E HN 0.209 nan 8.360 nan 0.000 0.433 321 P HA 0.069 nan 4.420 nan 0.000 0.269 321 P C -2.285 175.009 177.300 -0.010 0.000 1.209 321 P CA -0.878 62.177 63.100 -0.075 0.000 0.776 321 P CB -0.356 31.307 31.700 -0.060 0.000 0.876 322 P HA 0.110 nan 4.420 nan 0.000 0.269 322 P C -2.234 175.060 177.300 -0.010 0.000 1.217 322 P CA -1.177 61.973 63.100 0.084 0.000 0.783 322 P CB -1.079 30.663 31.700 0.071 0.000 0.898 323 P HA 0.207 nan 4.420 nan 0.000 0.276 323 P C -0.240 176.964 177.300 -0.160 0.000 1.264 323 P CA 0.210 63.245 63.100 -0.109 0.000 0.769 323 P CB 0.662 32.255 31.700 -0.177 0.000 0.840 324 K N 2.010 122.340 120.400 -0.116 0.000 2.090 324 K HA 0.433 4.753 4.320 -0.001 0.000 0.249 324 K C -0.106 176.400 176.600 -0.157 0.000 0.995 324 K CA -1.009 55.195 56.287 -0.139 0.000 0.914 324 K CB 0.610 33.057 32.500 -0.088 0.000 1.057 324 K HN 0.280 nan 8.250 nan 0.000 0.462 325 L N 3.265 124.368 121.223 -0.201 0.000 2.307 325 L HA 0.320 4.660 4.340 -0.001 0.000 0.282 325 L C -2.212 174.612 176.870 -0.077 0.000 1.051 325 L CA -2.052 52.655 54.840 -0.221 0.000 0.804 325 L CB 0.775 42.570 42.059 -0.440 0.000 1.197 325 L HN 0.476 nan 8.230 nan 0.000 0.431 326 P HA 0.025 nan 4.420 nan 0.000 0.262 326 P C -0.486 176.833 177.300 0.032 0.000 1.199 326 P CA -0.028 63.097 63.100 0.042 0.000 0.763 326 P CB 0.768 32.507 31.700 0.065 0.000 0.790 327 S N 2.353 118.049 115.700 -0.007 0.000 2.585 327 S HA 0.468 4.937 4.470 -0.001 0.000 0.273 327 S C 1.466 176.034 174.600 -0.053 0.000 1.339 327 S CA 0.941 59.134 58.200 -0.012 0.000 1.028 327 S CB -0.210 62.983 63.200 -0.012 0.000 0.906 327 S HN 0.857 nan 8.310 nan 0.000 0.528 328 G N 2.207 110.976 108.800 -0.051 0.000 3.206 328 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.217 328 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.217 328 G C 1.037 175.837 174.900 -0.166 0.000 1.350 328 G CA 0.548 45.595 45.100 -0.087 0.000 0.836 328 G HN 1.456 nan 8.290 nan 0.000 0.548 329 V N 1.005 120.728 119.914 -0.319 0.000 3.041 329 V HA 0.512 4.631 4.120 -0.001 0.000 0.260 329 V C 0.662 176.312 176.094 -0.740 0.000 1.105 329 V CA 1.629 63.567 62.300 -0.604 0.000 1.125 329 V CB -0.386 30.779 31.823 -1.098 0.000 0.730 329 V HN 0.364 nan 8.190 nan 0.000 0.479 330 F N -0.013 119.858 119.950 -0.130 0.000 2.546 330 F HA 0.559 5.086 4.527 -0.000 0.000 0.320 330 F C 0.619 176.443 175.800 0.040 0.000 1.076 330 F CA -0.564 57.433 58.000 -0.004 0.000 0.928 330 F CB 1.599 40.603 39.000 0.007 0.000 1.189 330 F HN -0.117 nan 8.300 nan 0.000 0.465 331 S N 1.762 117.665 115.700 0.338 0.000 2.560 331 S HA 0.052 4.521 4.470 -0.001 0.000 0.276 331 S C 1.100 175.830 174.600 0.217 0.000 1.350 331 S CA -0.273 58.076 58.200 0.248 0.000 1.024 331 S CB 0.347 63.730 63.200 0.305 0.000 0.864 331 S HN 0.660 nan 8.310 nan 0.000 0.536 332 L N 2.329 123.647 121.223 0.157 0.000 2.179 332 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 332 L C 2.503 179.476 176.870 0.171 0.000 1.096 332 L CA 1.105 56.018 54.840 0.123 0.000 0.779 332 L CB -0.469 41.641 42.059 0.085 0.000 0.922 332 L HN 0.682 nan 8.230 nan 0.000 0.443 333 E N -0.328 120.019 120.200 0.244 0.000 2.072 333 E HA -0.198 4.152 4.350 -0.001 0.000 0.190 333 E C 1.853 178.726 176.600 0.455 0.000 0.982 333 E CA 0.964 57.578 56.400 0.358 0.000 0.803 333 E CB -0.186 29.732 29.700 0.364 0.000 0.755 333 E HN 0.254 nan 8.360 nan 0.000 0.453 334 F N 1.849 121.890 119.950 0.151 0.000 2.234 334 F HA -0.099 4.427 4.527 -0.001 0.000 0.299 334 F C 1.820 177.493 175.800 -0.211 0.000 1.087 334 F CA 1.389 59.197 58.000 -0.320 0.000 1.340 334 F CB -0.293 38.530 39.000 -0.294 0.000 1.031 334 F HN -0.019 nan 8.300 nan 0.000 0.500 335 Q N -0.493 119.252 119.800 -0.090 0.000 2.084 335 Q HA -0.239 4.101 4.340 -0.001 0.000 0.202 335 Q C 1.850 177.768 176.000 -0.136 0.000 0.978 335 Q CA 1.932 57.610 55.803 -0.209 0.000 0.844 335 Q CB -0.392 28.300 28.738 -0.077 0.000 0.898 335 Q HN 0.409 nan 8.270 nan 0.000 0.426 336 D N -0.246 120.170 120.400 0.027 0.000 2.178 336 D HA -0.160 4.479 4.640 -0.001 0.000 0.202 336 D C 1.418 177.727 176.300 0.015 0.000 0.974 336 D CA 0.593 54.644 54.000 0.086 0.000 0.841 336 D CB -0.027 40.921 40.800 0.246 0.000 0.953 336 D HN 0.136 nan 8.370 nan 0.000 0.478 337 F N 0.713 120.523 119.950 -0.233 0.000 2.046 337 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 337 F C 2.301 177.864 175.800 -0.395 0.000 1.123 337 F CA 2.027 59.709 58.000 -0.530 0.000 1.199 337 F CB -0.724 37.959 39.000 -0.529 0.000 0.972 337 F HN 0.016 nan 8.300 nan 0.000 0.474 338 V N -0.795 118.909 119.914 -0.351 0.000 2.515 338 V HA -0.238 3.882 4.120 -0.001 0.000 0.250 338 V C 2.014 177.882 176.094 -0.377 0.000 1.058 338 V CA 2.245 64.288 62.300 -0.428 0.000 1.064 338 V CB -1.209 30.311 31.823 -0.505 0.000 0.675 338 V HN 0.326 nan 8.190 nan 0.000 0.461 339 N N 0.979 119.505 118.700 -0.290 0.000 2.120 339 N HA -0.099 4.641 4.740 -0.001 0.000 0.188 339 N C 1.744 177.143 175.510 -0.186 0.000 1.024 339 N CA 1.524 54.451 53.050 -0.204 0.000 0.852 339 N CB -0.416 37.994 38.487 -0.128 0.000 1.003 339 N HN 0.461 nan 8.380 nan 0.000 0.424 340 K N -0.061 120.207 120.400 -0.220 0.000 2.283 340 K HA 0.050 4.370 4.320 -0.001 0.000 0.202 340 K C 1.860 178.322 176.600 -0.230 0.000 1.048 340 K CA 0.395 56.567 56.287 -0.192 0.000 0.948 340 K CB -0.425 31.948 32.500 -0.210 0.000 0.742 340 K HN 0.287 nan 8.250 nan 0.000 0.458 341 C N 0.352 119.449 119.300 -0.338 0.000 2.505 341 C HA 0.097 4.557 4.460 -0.001 0.000 0.279 341 C C 1.956 176.819 174.990 -0.210 0.000 1.316 341 C CA 0.023 58.856 59.018 -0.309 0.000 1.720 341 C CB -0.399 27.086 27.740 -0.425 0.000 2.050 341 C HN 0.301 nan 8.230 nan 0.000 0.493 342 L N 1.133 122.187 121.223 -0.281 0.000 2.805 342 L HA 0.296 4.635 4.340 -0.001 0.000 0.237 342 L C -0.122 176.777 176.870 0.048 0.000 1.252 342 L CA 0.247 54.895 54.840 -0.319 0.000 1.064 342 L CB -0.650 41.092 42.059 -0.529 0.000 1.361 342 L HN 0.337 nan 8.230 nan 0.000 0.474 343 I N 0.609 121.245 120.570 0.110 0.000 2.396 343 I HA 0.024 4.194 4.170 -0.001 0.000 0.289 343 I C 1.360 177.611 176.117 0.224 0.000 1.056 343 I CA -0.096 61.278 61.300 0.124 0.000 1.365 343 I CB 1.388 39.417 38.000 0.048 0.000 1.407 343 I HN 0.263 nan 8.210 nan 0.000 0.509 344 K N 3.570 124.078 120.400 0.179 0.000 2.063 344 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 344 K C 0.997 177.598 176.600 0.002 0.000 1.048 344 K CA 0.978 57.304 56.287 0.065 0.000 0.928 344 K CB -0.133 32.369 32.500 0.003 0.000 0.713 344 K HN 0.548 nan 8.250 nan 0.000 0.442 345 N N 1.544 120.257 118.700 0.021 0.000 2.420 345 N HA 0.001 4.741 4.740 -0.001 0.000 0.262 345 N C -1.866 173.660 175.510 0.027 0.000 1.144 345 N CA -1.395 51.660 53.050 0.010 0.000 0.952 345 N CB 1.323 39.815 38.487 0.009 0.000 1.081 345 N HN -0.071 nan 8.380 nan 0.000 0.480 346 P HA -0.097 nan 4.420 nan 0.000 0.220 346 P C 0.733 178.051 177.300 0.030 0.000 1.148 346 P CA 0.900 64.023 63.100 0.039 0.000 0.803 346 P CB 0.293 32.017 31.700 0.041 0.000 0.782 347 A N 0.324 123.155 122.820 0.019 0.000 1.975 347 A HA -0.102 4.218 4.320 -0.001 0.000 0.215 347 A C 2.276 179.867 177.584 0.011 0.000 1.170 347 A CA 1.078 53.122 52.037 0.011 0.000 0.656 347 A CB -1.009 17.994 19.000 0.005 0.000 0.821 347 A HN 0.208 nan 8.150 nan 0.000 0.449 348 E N -0.347 119.861 120.200 0.013 0.000 2.318 348 E HA -0.009 4.341 4.350 -0.001 0.000 0.193 348 E C 1.084 177.691 176.600 0.011 0.000 0.998 348 E CA -0.345 56.061 56.400 0.011 0.000 0.859 348 E CB 0.025 29.731 29.700 0.010 0.000 0.812 348 E HN 0.500 nan 8.360 nan 0.000 0.492 349 R N 0.668 121.180 120.500 0.020 0.000 2.679 349 R HA 0.181 4.520 4.340 -0.001 0.000 0.268 349 R C -0.451 175.847 176.300 -0.003 0.000 1.044 349 R CA 0.296 56.405 56.100 0.016 0.000 1.105 349 R CB 0.642 30.973 30.300 0.051 0.000 0.989 349 R HN 0.086 nan 8.270 nan 0.000 0.447 350 A N 3.090 125.889 122.820 -0.035 0.000 2.466 350 A HA 0.107 4.426 4.320 -0.001 0.000 0.238 350 A C -0.454 177.110 177.584 -0.032 0.000 1.074 350 A CA -0.102 51.911 52.037 -0.041 0.000 0.774 350 A CB 0.162 19.109 19.000 -0.089 0.000 1.015 350 A HN 0.883 nan 8.150 nan 0.000 0.498 351 D N 0.310 120.702 120.400 -0.014 0.000 2.449 351 D HA 0.365 5.005 4.640 -0.001 0.000 0.250 351 D C 0.945 177.246 176.300 0.002 0.000 1.050 351 D CA -0.731 53.267 54.000 -0.002 0.000 1.024 351 D CB 0.378 41.182 40.800 0.008 0.000 1.218 351 D HN 0.270 nan 8.370 nan 0.000 0.566 352 L N -0.273 120.957 121.223 0.011 0.000 2.013 352 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 352 L C 2.641 179.530 176.870 0.032 0.000 1.073 352 L CA 1.852 56.705 54.840 0.021 0.000 0.753 352 L CB -0.604 41.467 42.059 0.020 0.000 0.890 352 L HN 0.570 nan 8.230 nan 0.000 0.432 353 K N 0.254 120.669 120.400 0.026 0.000 2.020 353 K HA -0.271 4.049 4.320 -0.001 0.000 0.212 353 K C 2.099 178.728 176.600 0.047 0.000 1.050 353 K CA 1.984 58.290 56.287 0.030 0.000 0.929 353 K CB -0.156 32.356 32.500 0.021 0.000 0.714 353 K HN 0.375 nan 8.250 nan 0.000 0.443 354 Q N 0.472 120.300 119.800 0.047 0.000 2.050 354 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 354 Q C 2.339 178.414 176.000 0.125 0.000 0.980 354 Q CA 1.779 57.624 55.803 0.070 0.000 0.840 354 Q CB -0.154 28.616 28.738 0.053 0.000 0.898 354 Q HN 0.360 nan 8.270 nan 0.000 0.424 355 L N -0.163 121.123 121.223 0.104 0.000 2.131 355 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 355 L C 2.457 179.489 176.870 0.270 0.000 1.092 355 L CA 0.553 55.506 54.840 0.189 0.000 0.759 355 L CB -0.319 41.780 42.059 0.066 0.000 0.903 355 L HN 0.327 nan 8.230 nan 0.000 0.435 356 M N 0.285 119.978 119.600 0.154 0.000 2.213 356 M HA -0.110 4.370 4.480 -0.001 0.000 0.263 356 M C 1.495 177.863 176.300 0.113 0.000 1.062 356 M CA 1.563 56.930 55.300 0.111 0.000 1.105 356 M CB -0.080 32.555 32.600 0.058 0.000 1.385 356 M HN 0.152 nan 8.290 nan 0.000 0.417 357 V N -2.194 117.796 119.914 0.128 0.000 3.043 357 V HA 0.263 4.383 4.120 -0.001 0.000 0.357 357 V C 0.382 176.561 176.094 0.141 0.000 1.372 357 V CA -0.678 61.683 62.300 0.101 0.000 1.214 357 V CB -1.427 30.432 31.823 0.061 0.000 1.224 357 V HN 0.335 nan 8.190 nan 0.000 0.507 358 H N 0.936 120.088 119.070 0.137 0.000 2.562 358 H HA 0.558 5.113 4.556 -0.001 0.000 0.352 358 H C 1.434 176.858 175.328 0.159 0.000 1.125 358 H CA 0.544 56.704 56.048 0.187 0.000 1.379 358 H CB 2.292 32.264 29.762 0.349 0.000 1.464 358 H HN 0.296 nan 8.280 nan 0.000 0.563 359 A N 5.216 127.917 122.820 -0.199 0.000 1.915 359 A HA -0.289 4.030 4.320 -0.001 0.000 0.220 359 A C 2.227 179.917 177.584 0.177 0.000 1.198 359 A CA 1.880 53.903 52.037 -0.024 0.000 0.647 359 A CB -1.167 17.767 19.000 -0.111 0.000 0.825 359 A HN 0.808 nan 8.150 nan 0.000 0.456 360 F N 0.405 120.573 119.950 0.364 0.000 2.171 360 F HA -0.174 4.352 4.527 -0.001 0.000 0.300 360 F C 1.915 177.663 175.800 -0.087 0.000 1.090 360 F CA 1.633 59.704 58.000 0.118 0.000 1.293 360 F CB 0.026 39.056 39.000 0.049 0.000 1.013 360 F HN 0.164 nan 8.300 nan 0.000 0.486 361 I N 0.500 121.028 120.570 -0.070 0.000 2.277 361 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 361 I C 2.184 178.191 176.117 -0.183 0.000 1.094 361 I CA 1.229 62.403 61.300 -0.210 0.000 1.393 361 I CB -1.399 36.608 38.000 0.013 0.000 1.078 361 I HN 0.144 nan 8.210 nan 0.000 0.417 362 K N 0.500 120.857 120.400 -0.070 0.000 2.044 362 K HA -0.221 4.099 4.320 -0.001 0.000 0.210 362 K C 2.299 178.826 176.600 -0.123 0.000 1.049 362 K CA 1.507 57.751 56.287 -0.071 0.000 0.927 362 K CB -0.239 32.242 32.500 -0.031 0.000 0.713 362 K HN 0.184 nan 8.250 nan 0.000 0.443 363 R N 0.809 121.218 120.500 -0.152 0.000 2.070 363 R HA -0.119 4.221 4.340 -0.001 0.000 0.233 363 R C 2.259 178.403 176.300 -0.261 0.000 1.137 363 R CA 2.011 58.004 56.100 -0.178 0.000 0.945 363 R CB -0.161 30.041 30.300 -0.163 0.000 0.845 363 R HN 0.090 nan 8.270 nan 0.000 0.430 364 S N 0.923 116.359 115.700 -0.439 0.000 2.399 364 S HA -0.140 4.330 4.470 -0.001 0.000 0.231 364 S C 1.365 175.798 174.600 -0.278 0.000 1.022 364 S CA 1.253 59.179 58.200 -0.457 0.000 0.983 364 S CB -0.341 62.420 63.200 -0.732 0.000 0.803 364 S HN 0.388 nan 8.310 nan 0.000 0.480 365 D N 1.616 121.879 120.400 -0.228 0.000 2.104 365 D HA -0.063 4.577 4.640 -0.001 0.000 0.194 365 D C 2.091 178.326 176.300 -0.108 0.000 0.994 365 D CA 1.383 55.296 54.000 -0.144 0.000 0.830 365 D CB -0.281 40.453 40.800 -0.109 0.000 0.959 365 D HN 0.371 nan 8.370 nan 0.000 0.452 366 A N 0.708 123.465 122.820 -0.106 0.000 1.897 366 A HA -0.094 4.226 4.320 -0.001 0.000 0.215 366 A C 0.986 178.524 177.584 -0.077 0.000 1.181 366 A CA 0.570 52.560 52.037 -0.077 0.000 0.620 366 A CB -0.446 18.513 19.000 -0.068 0.000 0.821 366 A HN 0.253 nan 8.150 nan 0.000 0.443 367 E N 0.876 121.014 120.200 -0.103 0.000 2.534 367 E HA 0.058 4.407 4.350 -0.001 0.000 0.264 367 E C -0.681 175.877 176.600 -0.070 0.000 0.981 367 E CA 0.365 56.710 56.400 -0.093 0.000 0.948 367 E CB 0.221 29.845 29.700 -0.127 0.000 0.934 367 E HN 0.508 nan 8.360 nan 0.000 0.459 368 E N 1.921 122.092 120.200 -0.048 0.000 2.046 368 E HA 0.249 4.599 4.350 -0.001 0.000 0.279 368 E C -1.079 175.509 176.600 -0.020 0.000 0.989 368 E CA -0.359 56.025 56.400 -0.027 0.000 0.798 368 E CB 1.136 30.826 29.700 -0.016 0.000 1.086 368 E HN 0.101 nan 8.360 nan 0.000 0.399 369 V N 2.403 122.311 119.914 -0.010 0.000 2.656 369 V HA 0.153 4.273 4.120 -0.001 0.000 0.307 369 V C -0.455 175.675 176.094 0.060 0.000 1.051 369 V CA -0.937 61.368 62.300 0.009 0.000 0.893 369 V CB 2.061 33.876 31.823 -0.014 0.000 0.999 369 V HN 0.576 nan 8.190 nan 0.000 0.426 370 D N 2.384 122.830 120.400 0.077 0.000 2.564 370 D HA 0.204 4.844 4.640 -0.001 0.000 0.226 370 D C 0.732 177.132 176.300 0.168 0.000 1.149 370 D CA -0.362 53.704 54.000 0.110 0.000 0.994 370 D CB 0.202 41.050 40.800 0.080 0.000 1.029 370 D HN 0.411 nan 8.370 nan 0.000 0.517 371 F N 3.118 123.112 119.950 0.074 0.000 2.069 371 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 371 F C 2.103 178.022 175.800 0.198 0.000 1.113 371 F CA 1.948 60.028 58.000 0.133 0.000 1.214 371 F CB -0.047 38.999 39.000 0.077 0.000 0.978 371 F HN 0.359 nan 8.300 nan 0.000 0.474 372 A N 0.463 123.398 122.820 0.192 0.000 1.903 372 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 372 A C 2.489 180.060 177.584 -0.021 0.000 1.191 372 A CA 2.122 54.201 52.037 0.071 0.000 0.638 372 A CB -1.915 17.153 19.000 0.114 0.000 0.823 372 A HN 0.564 nan 8.150 nan 0.000 0.451 373 G N -1.852 106.965 108.800 0.028 0.000 2.446 373 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.217 373 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.217 373 G C 1.410 176.305 174.900 -0.009 0.000 1.168 373 G CA 1.186 46.295 45.100 0.014 0.000 0.771 373 G HN 0.730 nan 8.290 nan 0.000 0.551 374 W N 0.940 122.141 121.300 -0.165 0.000 2.354 374 W HA -0.020 4.640 4.660 -0.001 0.000 0.315 374 W C 2.202 178.570 176.519 -0.252 0.000 1.206 374 W CA 1.453 58.686 57.345 -0.185 0.000 1.290 374 W CB -0.372 28.974 29.460 -0.189 0.000 1.152 374 W HN 0.107 nan 8.180 nan 0.000 0.489 375 L N 0.778 121.802 121.223 -0.331 0.000 2.042 375 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 375 L C 1.908 178.526 176.870 -0.420 0.000 1.076 375 L CA 2.522 57.035 54.840 -0.544 0.000 0.749 375 L CB -1.476 40.255 42.059 -0.546 0.000 0.893 375 L HN 0.202 nan 8.230 nan 0.000 0.432 376 C N -0.150 118.988 119.300 -0.270 0.000 2.457 376 C HA -0.072 4.388 4.460 -0.001 0.000 0.278 376 C C 3.272 178.139 174.990 -0.205 0.000 1.309 376 C CA 1.008 59.915 59.018 -0.185 0.000 1.735 376 C CB -0.742 26.936 27.740 -0.103 0.000 1.992 376 C HN 0.797 nan 8.230 nan 0.000 0.493 377 S N 1.492 117.047 115.700 -0.241 0.000 2.371 377 S HA -0.158 4.312 4.470 -0.001 0.000 0.224 377 S C 1.784 176.212 174.600 -0.286 0.000 1.029 377 S CA 2.071 60.143 58.200 -0.215 0.000 0.978 377 S CB -1.195 61.904 63.200 -0.169 0.000 0.833 377 S HN 0.714 nan 8.310 nan 0.000 0.466 378 T N 1.578 115.837 114.554 -0.493 0.000 2.833 378 T HA 0.025 4.374 4.350 -0.001 0.000 0.269 378 T C 1.761 176.257 174.700 -0.339 0.000 1.054 378 T CA 1.228 63.020 62.100 -0.515 0.000 1.135 378 T CB -0.891 67.397 68.868 -0.966 0.000 0.869 378 T HN 0.805 nan 8.240 nan 0.000 0.466 379 I N -1.844 118.541 120.570 -0.308 0.000 3.974 379 I HA 0.583 4.752 4.170 -0.001 0.000 0.334 379 I C 0.900 176.939 176.117 -0.131 0.000 1.437 379 I CA -0.356 60.831 61.300 -0.188 0.000 1.113 379 I CB -0.515 37.387 38.000 -0.163 0.000 1.063 379 I HN 0.279 nan 8.210 nan 0.000 0.400 380 G N 2.614 111.331 108.800 -0.138 0.000 2.354 380 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.278 380 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.278 380 G C 0.049 174.907 174.900 -0.070 0.000 0.953 380 G CA 0.833 45.877 45.100 -0.094 0.000 1.346 380 G HN 0.563 nan 8.290 nan 0.000 0.467 381 L N 0.308 121.486 121.223 -0.075 0.000 2.777 381 L HA 0.307 4.646 4.340 -0.001 0.000 0.172 381 L C 1.721 178.570 176.870 -0.034 0.000 1.179 381 L CA -0.074 54.737 54.840 -0.048 0.000 0.859 381 L CB -0.064 41.964 42.059 -0.052 0.000 1.269 381 L HN 0.424 nan 8.230 nan 0.000 0.511 382 N N 0.000 118.676 118.700 -0.040 0.000 1.763 382 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 382 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 382 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667