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 3o2p_1_A DATA FIRST_RESID 71 DATA SEQUENCE YPKELTQVFE HYINNNLFDI DSLVKFIEEL GYNLEDLATL CLAHLLGYKK DATA SEQUENCE LEEPLKREDF LSTWFMQGCS TISDMQECIK TLDVKLHEDL QYFTQIYNYA DATA SEQUENCE FNLILDPNRK DIDTDEGIQY WKLFFQPEYP VRMEPDLLEA WFRFLRDEGK DATA SEQUENCE TTISKDTWRM LLLFFKRYPT IQKIISDYDE TAAWPFIIDE FYECLQDQQ 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 71 Y HA 0.000 nan 4.550 nan 0.000 0.201 71 Y C 0.000 175.850 175.900 -0.084 0.000 1.272 71 Y CA 0.000 57.914 58.100 -0.310 0.000 1.940 71 Y CB 0.000 38.342 38.460 -0.197 0.000 1.050 72 P HA 0.049 nan 4.420 nan 0.000 0.265 72 P C 0.563 177.960 177.300 0.161 0.000 1.187 72 P CA -0.238 62.968 63.100 0.177 0.000 0.766 72 P CB 1.081 32.919 31.700 0.230 0.000 0.820 73 K N 2.760 123.234 120.400 0.122 0.000 2.113 73 K HA -0.228 4.077 4.320 -0.024 0.000 0.208 73 K C 1.558 178.234 176.600 0.127 0.000 1.047 73 K CA 1.871 58.226 56.287 0.113 0.000 0.928 73 K CB -0.312 32.240 32.500 0.087 0.000 0.716 73 K HN 0.466 nan 8.250 nan 0.000 0.446 74 E N -0.431 119.843 120.200 0.124 0.000 2.097 74 E HA -0.213 4.123 4.350 -0.024 0.000 0.196 74 E C 1.830 178.525 176.600 0.158 0.000 1.000 74 E CA 1.365 57.839 56.400 0.123 0.000 0.804 74 E CB -0.183 29.580 29.700 0.105 0.000 0.740 74 E HN 0.230 nan 8.360 nan 0.000 0.454 75 L N 0.772 122.104 121.223 0.181 0.000 2.027 75 L HA -0.146 4.179 4.340 -0.024 0.000 0.206 75 L C 2.600 179.636 176.870 0.276 0.000 1.074 75 L CA 2.420 57.391 54.840 0.219 0.000 0.745 75 L CB -1.002 41.187 42.059 0.217 0.000 0.898 75 L HN 0.202 nan 8.230 nan 0.000 0.433 76 T N -3.366 111.317 114.554 0.216 0.000 2.833 76 T HA -0.231 4.104 4.350 -0.024 0.000 0.269 76 T C 1.769 176.621 174.700 0.252 0.000 1.054 76 T CA 1.495 63.724 62.100 0.215 0.000 1.135 76 T CB -0.516 68.447 68.868 0.158 0.000 0.869 76 T HN 0.547 nan 8.240 nan 0.000 0.466 77 Q N 0.467 120.394 119.800 0.213 0.000 2.167 77 Q HA -0.015 4.310 4.340 -0.024 0.000 0.202 77 Q C 2.606 178.757 176.000 0.252 0.000 0.970 77 Q CA 1.262 57.183 55.803 0.196 0.000 0.855 77 Q CB -0.388 28.438 28.738 0.147 0.000 0.911 77 Q HN 0.498 nan 8.270 nan 0.000 0.438 78 V N 0.563 120.666 119.914 0.315 0.000 2.261 78 V HA -0.252 3.853 4.120 -0.024 0.000 0.246 78 V C 1.919 178.272 176.094 0.432 0.000 1.047 78 V CA 1.788 64.349 62.300 0.436 0.000 1.015 78 V CB -0.683 31.441 31.823 0.501 0.000 0.642 78 V HN 0.285 nan 8.190 nan 0.000 0.446 79 F N 1.399 121.397 119.950 0.081 0.000 2.091 79 F HA -0.204 4.308 4.527 -0.024 0.000 0.299 79 F C 2.561 178.384 175.800 0.037 0.000 1.103 79 F CA 2.046 59.899 58.000 -0.246 0.000 1.228 79 F CB -0.263 38.539 39.000 -0.330 0.000 0.984 79 F HN 0.179 nan 8.300 nan 0.000 0.477 80 E N -1.069 119.211 120.200 0.134 0.000 2.153 80 E HA -0.278 4.057 4.350 -0.024 0.000 0.194 80 E C 2.055 178.629 176.600 -0.044 0.000 0.988 80 E CA 1.541 57.957 56.400 0.027 0.000 0.811 80 E CB -0.818 28.945 29.700 0.105 0.000 0.746 80 E HN 0.633 nan 8.360 nan 0.000 0.466 81 H N -0.520 118.517 119.070 -0.054 0.000 2.389 81 H HA -0.125 4.416 4.556 -0.024 0.000 0.299 81 H C 1.216 176.316 175.328 -0.381 0.000 1.081 81 H CA 1.620 57.545 56.048 -0.205 0.000 1.345 81 H CB -0.003 29.621 29.762 -0.229 0.000 1.393 81 H HN 0.115 nan 8.280 nan 0.000 0.520 82 Y N -0.542 119.732 120.300 -0.044 0.000 2.500 82 Y HA 0.159 4.695 4.550 -0.024 0.000 0.270 82 Y C 0.905 176.543 175.900 -0.438 0.000 1.134 82 Y CA -0.270 57.723 58.100 -0.178 0.000 1.293 82 Y CB 0.359 38.793 38.460 -0.043 0.000 1.063 82 Y HN 0.145 nan 8.280 nan 0.000 0.534 83 I N 1.652 122.008 120.570 -0.357 0.000 2.752 83 I HA -0.112 4.044 4.170 -0.024 0.000 0.287 83 I C -0.466 175.480 176.117 -0.284 0.000 1.188 83 I CA 0.548 61.598 61.300 -0.417 0.000 1.427 83 I CB 0.445 38.162 38.000 -0.471 0.000 1.365 83 I HN 0.220 nan 8.210 nan 0.000 0.585 84 N N 6.824 125.383 118.700 -0.235 0.000 2.501 84 N HA 0.241 4.966 4.740 -0.024 0.000 0.245 84 N C -0.856 174.589 175.510 -0.109 0.000 0.974 84 N CA -0.463 52.492 53.050 -0.160 0.000 0.941 84 N CB 0.493 38.896 38.487 -0.139 0.000 1.122 84 N HN 0.519 nan 8.380 nan 0.000 0.507 85 N N 3.255 121.899 118.700 -0.094 0.000 2.688 85 N HA -0.226 4.500 4.740 -0.024 0.000 0.258 85 N C -0.586 174.900 175.510 -0.040 0.000 1.016 85 N CA 0.590 53.605 53.050 -0.060 0.000 0.747 85 N CB -0.733 37.725 38.487 -0.048 0.000 0.895 85 N HN 0.755 nan 8.380 nan 0.000 0.543 86 N N -2.254 116.422 118.700 -0.039 0.000 2.984 86 N HA -0.199 4.527 4.740 -0.024 0.000 0.227 86 N C -0.632 174.893 175.510 0.025 0.000 0.903 86 N CA 1.095 54.146 53.050 0.002 0.000 0.995 86 N CB -0.935 37.560 38.487 0.013 0.000 1.065 86 N HN 0.560 nan 8.380 nan 0.000 0.585 87 L N -0.006 121.211 121.223 -0.011 0.000 2.436 87 L HA 0.445 4.770 4.340 -0.024 0.000 0.268 87 L C -0.351 176.510 176.870 -0.015 0.000 0.974 87 L CA -0.716 54.145 54.840 0.034 0.000 0.826 87 L CB 1.660 43.738 42.059 0.032 0.000 1.291 87 L HN -0.046 nan 8.230 nan 0.000 0.406 88 F N 3.951 123.842 119.950 -0.099 0.000 2.651 88 F HA 0.097 4.609 4.527 -0.025 0.000 0.347 88 F C 0.621 176.426 175.800 0.007 0.000 1.284 88 F CA -0.495 57.428 58.000 -0.129 0.000 1.175 88 F CB -0.085 38.863 39.000 -0.088 0.000 1.542 88 F HN 0.560 nan 8.300 nan 0.000 0.661 89 D N 2.600 122.971 120.400 -0.047 0.000 2.539 89 D HA 0.060 4.686 4.640 -0.024 0.000 0.280 89 D C 1.382 177.700 176.300 0.029 0.000 1.208 89 D CA -0.512 53.511 54.000 0.039 0.000 1.088 89 D CB 0.214 41.014 40.800 0.001 0.000 1.149 89 D HN 0.285 nan 8.370 nan 0.000 0.596 90 I N 0.074 120.677 120.570 0.055 0.000 2.361 90 I HA -0.208 3.947 4.170 -0.024 0.000 0.251 90 I C 1.137 177.257 176.117 0.005 0.000 1.133 90 I CA 1.620 62.955 61.300 0.059 0.000 1.413 90 I CB -0.429 37.601 38.000 0.050 0.000 1.073 90 I HN 0.241 nan 8.210 nan 0.000 0.424 91 D N -0.299 120.080 120.400 -0.035 0.000 2.149 91 D HA -0.104 4.522 4.640 -0.024 0.000 0.201 91 D C 2.316 178.557 176.300 -0.098 0.000 0.972 91 D CA 1.341 55.312 54.000 -0.049 0.000 0.835 91 D CB -0.082 40.687 40.800 -0.052 0.000 0.966 91 D HN 0.317 nan 8.370 nan 0.000 0.476 92 S N 1.134 116.689 115.700 -0.241 0.000 2.365 92 S HA -0.181 4.274 4.470 -0.024 0.000 0.225 92 S C 1.944 176.308 174.600 -0.392 0.000 1.039 92 S CA 0.658 58.553 58.200 -0.509 0.000 1.033 92 S CB -0.381 62.100 63.200 -1.198 0.000 0.887 92 S HN 0.159 nan 8.310 nan 0.000 0.447 93 L N 1.893 122.993 121.223 -0.204 0.000 2.017 93 L HA -0.054 4.272 4.340 -0.024 0.000 0.208 93 L C 2.255 179.232 176.870 0.177 0.000 1.073 93 L CA 1.545 56.480 54.840 0.159 0.000 0.745 93 L CB -0.760 41.439 42.059 0.233 0.000 0.894 93 L HN 0.138 nan 8.230 nan 0.000 0.432 94 V N -0.308 119.661 119.914 0.092 0.000 2.287 94 V HA -0.346 3.759 4.120 -0.024 0.000 0.248 94 V C 2.669 178.835 176.094 0.119 0.000 1.053 94 V CA 2.214 64.570 62.300 0.094 0.000 1.027 94 V CB -0.631 31.224 31.823 0.054 0.000 0.646 94 V HN 0.476 nan 8.190 nan 0.000 0.447 95 K N -1.021 119.456 120.400 0.128 0.000 2.026 95 K HA -0.205 4.100 4.320 -0.024 0.000 0.208 95 K C 2.076 178.820 176.600 0.240 0.000 1.048 95 K CA 1.871 58.281 56.287 0.206 0.000 0.929 95 K CB -0.298 32.365 32.500 0.273 0.000 0.713 95 K HN 0.391 nan 8.250 nan 0.000 0.439 96 F N 2.379 122.309 119.950 -0.034 0.000 2.046 96 F HA -0.233 4.280 4.527 -0.024 0.000 0.297 96 F C 1.951 177.734 175.800 -0.028 0.000 1.123 96 F CA 1.759 59.595 58.000 -0.273 0.000 1.199 96 F CB -0.345 38.573 39.000 -0.138 0.000 0.972 96 F HN 0.040 nan 8.300 nan 0.000 0.474 97 I N -1.213 119.434 120.570 0.129 0.000 2.394 97 I HA -0.174 3.981 4.170 -0.024 0.000 0.251 97 I C 1.760 177.928 176.117 0.084 0.000 1.136 97 I CA 1.713 63.059 61.300 0.077 0.000 1.425 97 I CB -1.240 36.873 38.000 0.187 0.000 1.079 97 I HN 0.305 nan 8.210 nan 0.000 0.425 98 E N 1.148 121.397 120.200 0.082 0.000 2.110 98 E HA -0.261 4.074 4.350 -0.024 0.000 0.193 98 E C 2.008 178.626 176.600 0.030 0.000 0.988 98 E CA 1.463 57.902 56.400 0.065 0.000 0.804 98 E CB -0.024 29.718 29.700 0.069 0.000 0.745 98 E HN 0.506 nan 8.360 nan 0.000 0.458 99 E N 0.882 121.090 120.200 0.012 0.000 2.150 99 E HA -0.126 4.210 4.350 -0.024 0.000 0.193 99 E C 1.709 178.273 176.600 -0.060 0.000 0.985 99 E CA 0.799 57.200 56.400 0.002 0.000 0.814 99 E CB -0.040 29.693 29.700 0.054 0.000 0.752 99 E HN 0.217 nan 8.360 nan 0.000 0.466 100 L N -1.398 119.761 121.223 -0.107 0.000 2.552 100 L HA 0.185 4.510 4.340 -0.024 0.000 0.227 100 L C 1.454 178.349 176.870 0.040 0.000 1.146 100 L CA 0.540 55.359 54.840 -0.035 0.000 0.858 100 L CB -0.114 41.923 42.059 -0.036 0.000 0.969 100 L HN 0.415 nan 8.230 nan 0.000 0.451 101 G N -1.648 107.134 108.800 -0.030 0.000 2.148 101 G HA2 -0.252 3.693 3.960 -0.024 0.000 0.203 101 G HA3 -0.252 3.693 3.960 -0.024 0.000 0.203 101 G C -0.151 174.511 174.900 -0.396 0.000 0.993 101 G CA -0.529 44.440 45.100 -0.218 0.000 0.661 101 G HN 0.250 nan 8.290 nan 0.000 0.518 102 Y N 0.042 120.343 120.300 0.003 0.000 2.650 102 Y HA 0.711 5.246 4.550 -0.025 0.000 0.331 102 Y C 0.531 176.445 175.900 0.024 0.000 1.082 102 Y CA -1.205 56.909 58.100 0.024 0.000 1.171 102 Y CB 1.167 39.653 38.460 0.043 0.000 1.326 102 Y HN 0.029 nan 8.280 nan 0.000 0.513 103 N N 0.552 119.375 118.700 0.204 0.000 2.404 103 N HA 0.169 4.894 4.740 -0.024 0.000 0.297 103 N C 0.515 176.090 175.510 0.108 0.000 1.163 103 N CA -0.509 52.610 53.050 0.115 0.000 0.864 103 N CB 2.129 40.653 38.487 0.061 0.000 1.247 103 N HN 0.603 nan 8.380 nan 0.000 0.510 104 L N 2.015 123.283 121.223 0.075 0.000 2.081 104 L HA -0.185 4.141 4.340 -0.024 0.000 0.212 104 L C 1.262 178.164 176.870 0.054 0.000 1.080 104 L CA 2.094 56.972 54.840 0.063 0.000 0.754 104 L CB -0.342 41.744 42.059 0.044 0.000 0.893 104 L HN 0.568 nan 8.230 nan 0.000 0.433 105 E N -0.635 119.574 120.200 0.016 0.000 2.502 105 E HA 0.020 4.355 4.350 -0.024 0.000 0.194 105 E C 0.234 176.782 176.600 -0.087 0.000 1.062 105 E CA 0.079 56.444 56.400 -0.058 0.000 0.867 105 E CB -0.467 29.149 29.700 -0.139 0.000 0.888 105 E HN 0.466 nan 8.360 nan 0.000 0.510 106 D N 0.212 120.620 120.400 0.014 0.000 2.368 106 D HA 0.010 4.635 4.640 -0.024 0.000 0.240 106 D C 1.373 177.689 176.300 0.025 0.000 1.169 106 D CA -0.038 53.985 54.000 0.039 0.000 0.906 106 D CB 0.779 41.682 40.800 0.172 0.000 1.187 106 D HN -0.020 nan 8.370 nan 0.000 0.435 107 L N 0.994 122.204 121.223 -0.021 0.000 2.131 107 L HA -0.179 4.147 4.340 -0.024 0.000 0.210 107 L C 2.257 179.151 176.870 0.040 0.000 1.092 107 L CA 1.194 55.995 54.840 -0.065 0.000 0.759 107 L CB -0.442 41.498 42.059 -0.199 0.000 0.903 107 L HN 0.410 nan 8.230 nan 0.000 0.435 108 A N -0.288 122.572 122.820 0.067 0.000 2.019 108 A HA -0.167 4.139 4.320 -0.024 0.000 0.219 108 A C 2.315 179.863 177.584 -0.060 0.000 1.164 108 A CA 2.074 54.098 52.037 -0.021 0.000 0.644 108 A CB -0.697 18.162 19.000 -0.235 0.000 0.805 108 A HN 0.386 nan 8.150 nan 0.000 0.449 109 T N 0.482 115.033 114.554 -0.005 0.000 2.821 109 T HA -0.042 4.294 4.350 -0.024 0.000 0.267 109 T C 1.740 176.477 174.700 0.061 0.000 1.046 109 T CA 1.293 63.409 62.100 0.027 0.000 1.139 109 T CB -0.336 68.566 68.868 0.057 0.000 0.871 109 T HN 0.412 nan 8.240 nan 0.000 0.454 110 L N 0.495 121.776 121.223 0.096 0.000 2.083 110 L HA -0.112 4.214 4.340 -0.024 0.000 0.209 110 L C 2.850 179.834 176.870 0.190 0.000 1.083 110 L CA 0.882 55.822 54.840 0.167 0.000 0.752 110 L CB -0.819 41.342 42.059 0.170 0.000 0.899 110 L HN 0.374 nan 8.230 nan 0.000 0.433 111 C N -0.458 118.922 119.300 0.133 0.000 2.429 111 C HA -0.168 4.278 4.460 -0.024 0.000 0.277 111 C C 2.722 177.807 174.990 0.158 0.000 1.262 111 C CA 0.438 59.556 59.018 0.167 0.000 1.733 111 C CB -0.789 27.084 27.740 0.222 0.000 2.010 111 C HN 0.478 nan 8.230 nan 0.000 0.483 112 L N 2.087 123.377 121.223 0.113 0.000 2.017 112 L HA -0.057 4.269 4.340 -0.024 0.000 0.208 112 L C 2.601 179.527 176.870 0.093 0.000 1.073 112 L CA 2.471 57.380 54.840 0.115 0.000 0.745 112 L CB -1.059 41.091 42.059 0.152 0.000 0.894 112 L HN 0.267 nan 8.230 nan 0.000 0.432 113 A N -1.414 121.454 122.820 0.079 0.000 1.877 113 A HA -0.297 4.009 4.320 -0.024 0.000 0.216 113 A C 2.428 180.131 177.584 0.199 0.000 1.186 113 A CA 1.751 53.837 52.037 0.082 0.000 0.620 113 A CB -1.214 17.777 19.000 -0.014 0.000 0.822 113 A HN 0.757 nan 8.150 nan 0.000 0.443 114 H N -0.408 118.614 119.070 -0.080 0.000 2.352 114 H HA -0.161 4.381 4.556 -0.023 0.000 0.299 114 H C 2.032 177.207 175.328 -0.255 0.000 1.097 114 H CA 2.014 57.727 56.048 -0.558 0.000 1.311 114 H CB -0.195 29.136 29.762 -0.718 0.000 1.377 114 H HN 0.374 nan 8.280 nan 0.000 0.504 115 L N 1.003 122.179 121.223 -0.077 0.000 2.046 115 L HA -0.112 4.213 4.340 -0.024 0.000 0.208 115 L C 2.221 178.935 176.870 -0.262 0.000 1.077 115 L CA 1.382 56.126 54.840 -0.159 0.000 0.747 115 L CB -0.610 41.371 42.059 -0.130 0.000 0.896 115 L HN 0.252 nan 8.230 nan 0.000 0.432 116 L N -0.336 120.783 121.223 -0.174 0.000 2.599 116 L HA 0.198 4.524 4.340 -0.024 0.000 0.230 116 L C 1.445 178.237 176.870 -0.130 0.000 1.141 116 L CA 0.572 55.301 54.840 -0.184 0.000 0.877 116 L CB -0.660 41.388 42.059 -0.019 0.000 1.009 116 L HN 0.601 nan 8.230 nan 0.000 0.447 117 G N -1.321 107.416 108.800 -0.105 0.000 2.136 117 G HA2 -0.321 3.624 3.960 -0.024 0.000 0.242 117 G HA3 -0.321 3.624 3.960 -0.024 0.000 0.242 117 G C 0.015 174.921 174.900 0.010 0.000 0.989 117 G CA -0.499 44.535 45.100 -0.110 0.000 0.682 117 G HN 0.201 nan 8.290 nan 0.000 0.522 118 Y N 0.275 120.593 120.300 0.029 0.000 2.702 118 Y HA 0.266 4.801 4.550 -0.024 0.000 0.336 118 Y C 1.866 177.850 175.900 0.140 0.000 1.235 118 Y CA 1.270 59.428 58.100 0.096 0.000 1.492 118 Y CB 0.669 39.216 38.460 0.146 0.000 1.308 118 Y HN 0.164 nan 8.280 nan 0.000 0.589 119 K N 1.246 121.754 120.400 0.180 0.000 2.350 119 K HA 0.146 4.452 4.320 -0.024 0.000 0.196 119 K C -0.261 176.370 176.600 0.051 0.000 1.084 119 K CA 0.464 56.817 56.287 0.110 0.000 0.967 119 K CB 0.500 33.026 32.500 0.044 0.000 0.950 119 K HN 0.297 nan 8.250 nan 0.000 0.512 120 K N 1.036 121.495 120.400 0.097 0.000 2.468 120 K HA 0.157 4.463 4.320 -0.024 0.000 0.252 120 K C 0.246 176.951 176.600 0.175 0.000 0.932 120 K CA -0.473 55.847 56.287 0.054 0.000 0.794 120 K CB 2.179 34.688 32.500 0.014 0.000 1.241 120 K HN -0.131 nan 8.250 nan 0.000 0.428 121 L N 2.707 123.974 121.223 0.072 0.000 2.079 121 L HA -0.186 4.140 4.340 -0.024 0.000 0.210 121 L C 1.869 178.829 176.870 0.150 0.000 1.081 121 L CA 2.058 56.941 54.840 0.072 0.000 0.752 121 L CB -0.120 41.915 42.059 -0.039 0.000 0.896 121 L HN 0.742 nan 8.230 nan 0.000 0.433 122 E N -0.503 119.755 120.200 0.097 0.000 2.479 122 E HA -0.088 4.248 4.350 -0.024 0.000 0.193 122 E C 0.461 177.125 176.600 0.106 0.000 1.049 122 E CA -0.096 56.358 56.400 0.089 0.000 0.870 122 E CB -0.263 29.456 29.700 0.033 0.000 0.944 122 E HN 0.494 nan 8.360 nan 0.000 0.492 123 E N 2.642 122.919 120.200 0.129 0.000 2.338 123 E HA 0.210 4.545 4.350 -0.024 0.000 0.272 123 E C -2.369 174.292 176.600 0.102 0.000 1.029 123 E CA -2.562 53.889 56.400 0.085 0.000 0.872 123 E CB 0.845 30.573 29.700 0.046 0.000 1.015 123 E HN -0.120 nan 8.360 nan 0.000 0.417 124 P HA 0.030 nan 4.420 nan 0.000 0.269 124 P C -1.094 176.224 177.300 0.029 0.000 1.209 124 P CA -0.310 62.852 63.100 0.104 0.000 0.776 124 P CB 0.410 32.162 31.700 0.086 0.000 0.876 125 L N 3.284 124.558 121.223 0.085 0.000 2.290 125 L HA 0.265 4.591 4.340 -0.024 0.000 0.284 125 L C 0.109 177.002 176.870 0.037 0.000 1.078 125 L CA -0.079 54.710 54.840 -0.085 0.000 0.815 125 L CB 0.148 42.131 42.059 -0.127 0.000 1.162 125 L HN 0.198 nan 8.230 nan 0.000 0.435 126 K N 4.276 124.639 120.400 -0.062 0.000 2.270 126 K HA 0.134 4.439 4.320 -0.024 0.000 0.276 126 K C 0.981 177.465 176.600 -0.194 0.000 1.023 126 K CA -0.227 56.028 56.287 -0.053 0.000 0.955 126 K CB 0.994 33.449 32.500 -0.075 0.000 0.975 126 K HN 0.620 nan 8.250 nan 0.000 0.471 127 R N 1.978 122.281 120.500 -0.329 0.000 2.119 127 R HA -0.276 4.049 4.340 -0.024 0.000 0.246 127 R C 1.592 177.540 176.300 -0.588 0.000 1.146 127 R CA 2.120 57.639 56.100 -0.968 0.000 0.962 127 R CB 0.017 29.892 30.300 -0.708 0.000 0.863 127 R HN 0.622 nan 8.270 nan 0.000 0.442 128 E N 0.662 120.674 120.200 -0.313 0.000 2.110 128 E HA -0.165 4.171 4.350 -0.024 0.000 0.193 128 E C 1.381 177.856 176.600 -0.208 0.000 0.988 128 E CA 1.878 58.151 56.400 -0.210 0.000 0.804 128 E CB -0.155 29.487 29.700 -0.097 0.000 0.745 128 E HN 0.384 nan 8.360 nan 0.000 0.458 129 D N -0.597 119.684 120.400 -0.197 0.000 2.144 129 D HA -0.141 4.484 4.640 -0.024 0.000 0.200 129 D C 1.747 177.906 176.300 -0.235 0.000 0.978 129 D CA 0.696 54.579 54.000 -0.194 0.000 0.833 129 D CB -0.433 40.252 40.800 -0.191 0.000 0.961 129 D HN 0.231 nan 8.370 nan 0.000 0.470 130 F N 1.613 121.324 119.950 -0.398 0.000 2.069 130 F HA -0.174 4.339 4.527 -0.024 0.000 0.298 130 F C 2.200 177.849 175.800 -0.252 0.000 1.113 130 F CA 1.329 59.115 58.000 -0.356 0.000 1.214 130 F CB -0.298 38.453 39.000 -0.414 0.000 0.978 130 F HN -0.143 nan 8.300 nan 0.000 0.474 131 L N -0.161 120.901 121.223 -0.269 0.000 2.005 131 L HA -0.212 4.114 4.340 -0.024 0.000 0.207 131 L C 2.814 179.410 176.870 -0.456 0.000 1.072 131 L CA 1.506 56.024 54.840 -0.537 0.000 0.744 131 L CB -1.181 40.157 42.059 -1.203 0.000 0.895 131 L HN 0.318 nan 8.230 nan 0.000 0.433 132 S N -1.213 114.307 115.700 -0.301 0.000 2.370 132 S HA -0.207 4.249 4.470 -0.024 0.000 0.226 132 S C 1.962 176.579 174.600 0.029 0.000 1.033 132 S CA 1.800 60.044 58.200 0.073 0.000 1.011 132 S CB -0.923 62.329 63.200 0.087 0.000 0.852 132 S HN 0.362 nan 8.310 nan 0.000 0.457 133 T N 0.860 115.302 114.554 -0.186 0.000 2.674 133 T HA -0.082 4.253 4.350 -0.024 0.000 0.265 133 T C 1.337 175.884 174.700 -0.254 0.000 1.039 133 T CA 1.635 63.553 62.100 -0.304 0.000 1.150 133 T CB -0.624 67.903 68.868 -0.568 0.000 0.864 133 T HN 0.648 nan 8.240 nan 0.000 0.427 134 W N 0.275 121.453 121.300 -0.203 0.000 2.358 134 W HA -0.013 4.633 4.660 -0.025 0.000 0.303 134 W C 2.097 178.615 176.519 -0.002 0.000 1.208 134 W CA -0.024 57.225 57.345 -0.160 0.000 1.274 134 W CB -0.519 28.752 29.460 -0.316 0.000 1.138 134 W HN 0.151 nan 8.180 nan 0.000 0.515 135 F N 0.840 120.884 119.950 0.156 0.000 2.134 135 F HA -0.283 4.230 4.527 -0.024 0.000 0.299 135 F C 2.562 178.434 175.800 0.120 0.000 1.097 135 F CA 2.170 60.278 58.000 0.180 0.000 1.264 135 F CB -0.746 38.449 39.000 0.325 0.000 1.001 135 F HN -0.160 nan 8.300 nan 0.000 0.479 136 M N -0.083 119.591 119.600 0.122 0.000 2.149 136 M HA -0.229 4.237 4.480 -0.024 0.000 0.261 136 M C 1.450 177.716 176.300 -0.058 0.000 1.064 136 M CA 1.688 56.982 55.300 -0.009 0.000 1.102 136 M CB -0.240 32.377 32.600 0.027 0.000 1.369 136 M HN 0.119 nan 8.290 nan 0.000 0.408 137 Q N 0.251 120.047 119.800 -0.006 0.000 2.415 137 Q HA 0.147 4.472 4.340 -0.024 0.000 0.206 137 Q C 1.049 177.066 176.000 0.028 0.000 0.946 137 Q CA 0.871 56.687 55.803 0.023 0.000 0.951 137 Q CB 0.095 28.885 28.738 0.087 0.000 1.026 137 Q HN 0.835 nan 8.270 nan 0.000 0.510 138 G N 0.830 109.603 108.800 -0.045 0.000 2.198 138 G HA2 -0.278 3.668 3.960 -0.024 0.000 0.260 138 G HA3 -0.278 3.668 3.960 -0.024 0.000 0.260 138 G C 0.040 174.950 174.900 0.016 0.000 1.025 138 G CA 0.269 45.327 45.100 -0.071 0.000 0.769 138 G HN 0.389 nan 8.290 nan 0.000 0.507 139 C N 0.327 119.686 119.300 0.099 0.000 2.382 139 C HA 0.802 5.248 4.460 -0.024 0.000 0.327 139 C C 1.397 176.441 174.990 0.089 0.000 1.250 139 C CA 0.219 59.287 59.018 0.085 0.000 1.707 139 C CB 1.677 29.480 27.740 0.105 0.000 2.272 139 C HN 0.896 nan 8.230 nan 0.000 0.506 140 S N -0.196 115.531 115.700 0.045 0.000 2.679 140 S HA 0.158 4.614 4.470 -0.024 0.000 0.258 140 S C 0.318 174.941 174.600 0.038 0.000 1.068 140 S CA 0.125 58.377 58.200 0.087 0.000 1.115 140 S CB -0.001 63.283 63.200 0.140 0.000 1.078 140 S HN 0.870 nan 8.310 nan 0.000 0.603 141 T N -0.996 113.547 114.554 -0.018 0.000 2.926 141 T HA 0.681 5.017 4.350 -0.024 0.000 0.289 141 T C 0.797 175.450 174.700 -0.079 0.000 1.054 141 T CA -0.673 61.419 62.100 -0.014 0.000 1.015 141 T CB 1.246 70.114 68.868 0.001 0.000 1.167 141 T HN -0.026 nan 8.240 nan 0.000 0.526 142 I N 1.000 121.551 120.570 -0.031 0.000 2.394 142 I HA -0.054 4.101 4.170 -0.024 0.000 0.251 142 I C 2.377 178.429 176.117 -0.108 0.000 1.136 142 I CA 1.481 62.741 61.300 -0.067 0.000 1.425 142 I CB -0.376 37.625 38.000 0.002 0.000 1.079 142 I HN 0.758 nan 8.210 nan 0.000 0.425 143 S N 0.534 116.196 115.700 -0.063 0.000 2.368 143 S HA -0.182 4.273 4.470 -0.024 0.000 0.225 143 S C 1.640 176.207 174.600 -0.055 0.000 1.030 143 S CA 1.472 59.643 58.200 -0.049 0.000 0.999 143 S CB -0.479 62.707 63.200 -0.024 0.000 0.844 143 S HN 0.521 nan 8.310 nan 0.000 0.459 144 D N 1.551 121.911 120.400 -0.068 0.000 2.104 144 D HA -0.093 4.532 4.640 -0.024 0.000 0.194 144 D C 1.869 178.107 176.300 -0.104 0.000 0.994 144 D CA 1.196 55.158 54.000 -0.062 0.000 0.830 144 D CB -0.313 40.449 40.800 -0.063 0.000 0.959 144 D HN 0.392 nan 8.370 nan 0.000 0.452 145 M N 0.138 119.579 119.600 -0.265 0.000 2.132 145 M HA -0.160 4.306 4.480 -0.024 0.000 0.263 145 M C 2.359 178.594 176.300 -0.109 0.000 1.065 145 M CA 1.168 56.210 55.300 -0.431 0.000 1.122 145 M CB -0.276 31.859 32.600 -0.775 0.000 1.365 145 M HN -0.036 nan 8.290 nan 0.000 0.411 146 Q N 0.611 120.354 119.800 -0.095 0.000 2.096 146 Q HA -0.267 4.058 4.340 -0.024 0.000 0.204 146 Q C 1.891 177.930 176.000 0.065 0.000 0.982 146 Q CA 1.855 57.661 55.803 0.005 0.000 0.850 146 Q CB 0.026 28.759 28.738 -0.008 0.000 0.901 146 Q HN 0.335 nan 8.270 nan 0.000 0.422 147 E N -0.122 120.102 120.200 0.039 0.000 2.106 147 E HA -0.166 4.170 4.350 -0.024 0.000 0.192 147 E C 1.940 178.590 176.600 0.083 0.000 0.984 147 E CA 1.252 57.686 56.400 0.056 0.000 0.806 147 E CB -0.691 29.030 29.700 0.034 0.000 0.750 147 E HN 0.480 nan 8.360 nan 0.000 0.458 148 C N 0.022 119.389 119.300 0.110 0.000 2.429 148 C HA -0.035 4.410 4.460 -0.024 0.000 0.277 148 C C 2.662 177.744 174.990 0.154 0.000 1.262 148 C CA 1.004 60.120 59.018 0.163 0.000 1.733 148 C CB -1.190 26.742 27.740 0.320 0.000 2.010 148 C HN 0.669 nan 8.230 nan 0.000 0.483 149 I N 0.505 121.171 120.570 0.161 0.000 2.439 149 I HA -0.110 4.046 4.170 -0.024 0.000 0.251 149 I C 2.523 178.688 176.117 0.080 0.000 1.139 149 I CA 1.888 63.245 61.300 0.096 0.000 1.438 149 I CB -0.751 37.256 38.000 0.011 0.000 1.085 149 I HN 0.401 nan 8.210 nan 0.000 0.427 150 K N 0.496 120.975 120.400 0.132 0.000 2.020 150 K HA -0.228 4.078 4.320 -0.024 0.000 0.212 150 K C 1.919 178.593 176.600 0.123 0.000 1.050 150 K CA 2.500 58.885 56.287 0.163 0.000 0.929 150 K CB -0.363 32.222 32.500 0.142 0.000 0.714 150 K HN 0.336 nan 8.250 nan 0.000 0.443 151 T N 2.018 116.627 114.554 0.091 0.000 2.665 151 T HA -0.154 4.182 4.350 -0.024 0.000 0.268 151 T C 1.801 176.534 174.700 0.055 0.000 1.035 151 T CA 1.681 63.818 62.100 0.062 0.000 1.151 151 T CB -0.163 68.729 68.868 0.040 0.000 0.862 151 T HN 0.202 nan 8.240 nan 0.000 0.438 152 L N 0.661 121.923 121.223 0.064 0.000 2.141 152 L HA -0.074 4.252 4.340 -0.024 0.000 0.209 152 L C 2.596 179.597 176.870 0.218 0.000 1.094 152 L CA 1.060 55.940 54.840 0.067 0.000 0.763 152 L CB -0.515 41.617 42.059 0.121 0.000 0.908 152 L HN 0.185 nan 8.230 nan 0.000 0.437 153 D N 0.116 120.647 120.400 0.219 0.000 2.117 153 D HA -0.143 4.483 4.640 -0.024 0.000 0.197 153 D C 2.205 178.757 176.300 0.420 0.000 0.987 153 D CA 1.057 55.251 54.000 0.324 0.000 0.829 153 D CB 0.136 41.116 40.800 0.300 0.000 0.961 153 D HN 0.016 nan 8.370 nan 0.000 0.460 154 V N 0.615 120.684 119.914 0.259 0.000 2.343 154 V HA -0.220 3.886 4.120 -0.024 0.000 0.247 154 V C 2.544 178.779 176.094 0.234 0.000 1.051 154 V CA 1.890 64.309 62.300 0.200 0.000 1.036 154 V CB -0.490 31.387 31.823 0.089 0.000 0.654 154 V HN 0.224 nan 8.190 nan 0.000 0.451 155 K N -0.249 120.262 120.400 0.186 0.000 2.097 155 K HA -0.199 4.107 4.320 -0.024 0.000 0.206 155 K C 2.083 178.915 176.600 0.386 0.000 1.049 155 K CA 1.441 57.825 56.287 0.161 0.000 0.933 155 K CB -0.218 32.226 32.500 -0.093 0.000 0.717 155 K HN 0.340 nan 8.250 nan 0.000 0.442 156 L N 0.781 122.322 121.223 0.530 0.000 2.046 156 L HA -0.150 4.175 4.340 -0.024 0.000 0.208 156 L C 1.678 178.845 176.870 0.495 0.000 1.077 156 L CA 1.908 57.112 54.840 0.606 0.000 0.747 156 L CB -0.435 41.937 42.059 0.522 0.000 0.896 156 L HN 0.281 nan 8.230 nan 0.000 0.432 157 H N -0.907 118.354 119.070 0.317 0.000 2.423 157 H HA -0.038 4.502 4.556 -0.025 0.000 0.297 157 H C 1.927 177.286 175.328 0.052 0.000 1.075 157 H CA 1.784 57.863 56.048 0.051 0.000 1.342 157 H CB 0.227 29.913 29.762 -0.128 0.000 1.395 157 H HN 0.491 nan 8.280 nan 0.000 0.530 158 E N -0.690 119.641 120.200 0.218 0.000 2.290 158 E HA -0.015 4.320 4.350 -0.024 0.000 0.197 158 E C 0.018 176.692 176.600 0.124 0.000 0.948 158 E CA 0.119 56.596 56.400 0.129 0.000 0.895 158 E CB 0.680 30.443 29.700 0.104 0.000 0.865 158 E HN 0.179 nan 8.360 nan 0.000 0.486 159 D N 1.144 121.659 120.400 0.192 0.000 2.427 159 D HA 0.037 4.663 4.640 -0.024 0.000 0.226 159 D C 0.646 177.092 176.300 0.243 0.000 1.076 159 D CA -0.293 53.824 54.000 0.194 0.000 0.849 159 D CB 1.585 42.508 40.800 0.204 0.000 1.052 159 D HN -0.055 nan 8.370 nan 0.000 0.515 160 L N 4.409 125.727 121.223 0.158 0.000 2.079 160 L HA -0.157 4.169 4.340 -0.024 0.000 0.210 160 L C 2.127 179.137 176.870 0.233 0.000 1.081 160 L CA 1.958 56.896 54.840 0.163 0.000 0.752 160 L CB -0.468 41.638 42.059 0.079 0.000 0.896 160 L HN 0.610 nan 8.230 nan 0.000 0.433 161 Q N -1.923 117.993 119.800 0.193 0.000 2.046 161 Q HA -0.285 4.041 4.340 -0.024 0.000 0.200 161 Q C 2.299 178.431 176.000 0.219 0.000 0.975 161 Q CA 2.008 57.918 55.803 0.178 0.000 0.836 161 Q CB -0.461 28.362 28.738 0.142 0.000 0.896 161 Q HN 0.647 nan 8.270 nan 0.000 0.428 162 Y N 0.287 120.665 120.300 0.130 0.000 2.200 162 Y HA -0.234 4.301 4.550 -0.025 0.000 0.290 162 Y C 1.823 177.807 175.900 0.140 0.000 1.137 162 Y CA 1.646 59.808 58.100 0.102 0.000 1.163 162 Y CB -0.599 37.921 38.460 0.100 0.000 0.988 162 Y HN 0.289 nan 8.280 nan 0.000 0.518 163 F N 0.647 120.623 119.950 0.043 0.000 2.091 163 F HA -0.273 4.242 4.527 -0.020 0.000 0.299 163 F C 2.227 177.996 175.800 -0.051 0.000 1.103 163 F CA 2.592 60.592 58.000 -0.001 0.000 1.228 163 F CB -0.845 38.224 39.000 0.116 0.000 0.984 163 F HN -0.008 nan 8.300 nan 0.000 0.477 164 T N 0.105 114.733 114.554 0.124 0.000 2.684 164 T HA -0.306 4.029 4.350 -0.024 0.000 0.267 164 T C 1.885 176.561 174.700 -0.040 0.000 1.036 164 T CA 1.730 63.844 62.100 0.022 0.000 1.148 164 T CB -0.515 68.422 68.868 0.115 0.000 0.863 164 T HN 0.466 nan 8.240 nan 0.000 0.436 165 Q N -0.005 119.759 119.800 -0.060 0.000 2.096 165 Q HA -0.139 4.186 4.340 -0.024 0.000 0.204 165 Q C 2.152 178.023 176.000 -0.215 0.000 0.982 165 Q CA 1.392 57.133 55.803 -0.103 0.000 0.850 165 Q CB -0.129 28.542 28.738 -0.112 0.000 0.901 165 Q HN 0.368 nan 8.270 nan 0.000 0.422 166 I N 0.038 120.365 120.570 -0.405 0.000 2.353 166 I HA -0.223 3.932 4.170 -0.024 0.000 0.248 166 I C 2.160 178.211 176.117 -0.110 0.000 1.119 166 I CA 1.135 62.241 61.300 -0.323 0.000 1.417 166 I CB -1.406 36.330 38.000 -0.440 0.000 1.078 166 I HN 0.348 nan 8.210 nan 0.000 0.421 167 Y N 2.765 122.769 120.300 -0.493 0.000 2.097 167 Y HA -0.291 4.247 4.550 -0.020 0.000 0.282 167 Y C 2.423 178.311 175.900 -0.020 0.000 1.152 167 Y CA 1.982 59.665 58.100 -0.695 0.000 1.136 167 Y CB -0.294 37.528 38.460 -1.065 0.000 0.975 167 Y HN 0.198 nan 8.280 nan 0.000 0.498 168 N N -0.528 118.256 118.700 0.140 0.000 2.120 168 N HA -0.238 4.488 4.740 -0.024 0.000 0.188 168 N C 1.727 177.301 175.510 0.106 0.000 1.024 168 N CA 1.657 54.830 53.050 0.205 0.000 0.852 168 N CB -1.095 37.512 38.487 0.199 0.000 1.003 168 N HN 0.571 nan 8.380 nan 0.000 0.424 169 Y N 1.657 121.941 120.300 -0.028 0.000 2.207 169 Y HA -0.114 4.421 4.550 -0.025 0.000 0.287 169 Y C 2.217 178.056 175.900 -0.103 0.000 1.156 169 Y CA 1.335 59.425 58.100 -0.018 0.000 1.182 169 Y CB -0.512 37.967 38.460 0.032 0.000 0.979 169 Y HN 0.081 nan 8.280 nan 0.000 0.521 170 A N 0.086 122.756 122.820 -0.249 0.000 1.940 170 A HA -0.242 4.063 4.320 -0.024 0.000 0.219 170 A C 2.207 179.338 177.584 -0.755 0.000 1.176 170 A CA 1.670 53.426 52.037 -0.468 0.000 0.631 170 A CB -1.604 17.280 19.000 -0.192 0.000 0.814 170 A HN 0.641 nan 8.150 nan 0.000 0.446 171 F N 1.592 120.929 119.950 -1.021 0.000 2.069 171 F HA -0.246 4.266 4.527 -0.024 0.000 0.298 171 F C 2.219 177.582 175.800 -0.728 0.000 1.113 171 F CA 2.322 59.594 58.000 -1.212 0.000 1.214 171 F CB -0.212 38.036 39.000 -1.253 0.000 0.978 171 F HN 0.265 nan 8.300 nan 0.000 0.474 172 N N 0.450 118.929 118.700 -0.367 0.000 2.188 172 N HA -0.154 4.571 4.740 -0.024 0.000 0.184 172 N C 1.909 177.162 175.510 -0.430 0.000 1.018 172 N CA 1.260 54.124 53.050 -0.312 0.000 0.858 172 N CB -0.523 37.877 38.487 -0.145 0.000 0.989 172 N HN 0.311 nan 8.380 nan 0.000 0.426 173 L N 2.149 123.022 121.223 -0.583 0.000 2.046 173 L HA -0.030 4.295 4.340 -0.024 0.000 0.208 173 L C 2.053 178.666 176.870 -0.428 0.000 1.077 173 L CA 1.263 55.793 54.840 -0.517 0.000 0.747 173 L CB -0.383 41.252 42.059 -0.708 0.000 0.896 173 L HN 0.206 nan 8.230 nan 0.000 0.432 174 I N -3.127 117.106 120.570 -0.562 0.000 3.603 174 I HA 0.110 4.266 4.170 -0.024 0.000 0.297 174 I C 0.740 176.560 176.117 -0.496 0.000 1.269 174 I CA -0.385 60.614 61.300 -0.501 0.000 1.361 174 I CB -0.083 37.550 38.000 -0.612 0.000 1.063 174 I HN 0.089 nan 8.210 nan 0.000 0.448 175 L N 3.277 124.134 121.223 -0.609 0.000 2.462 175 L HA 0.146 4.471 4.340 -0.024 0.000 0.272 175 L C 0.417 177.099 176.870 -0.313 0.000 1.166 175 L CA 0.452 54.962 54.840 -0.550 0.000 0.880 175 L CB 0.035 41.715 42.059 -0.632 0.000 1.142 175 L HN 0.186 nan 8.230 nan 0.000 0.473 176 D N 6.807 127.062 120.400 -0.241 0.000 2.493 176 D HA -0.010 4.615 4.640 -0.024 0.000 0.240 176 D C -1.720 174.506 176.300 -0.124 0.000 1.142 176 D CA -1.013 52.897 54.000 -0.151 0.000 0.872 176 D CB 1.616 42.345 40.800 -0.118 0.000 1.173 176 D HN 0.458 nan 8.370 nan 0.000 0.467 177 P HA -0.093 nan 4.420 nan 0.000 0.221 177 P C 0.490 177.759 177.300 -0.051 0.000 1.145 177 P CA 0.901 63.960 63.100 -0.067 0.000 0.795 177 P CB 0.233 31.905 31.700 -0.047 0.000 0.775 178 N N -1.213 117.456 118.700 -0.050 0.000 2.280 178 N HA 0.064 4.790 4.740 -0.024 0.000 0.192 178 N C 0.577 176.066 175.510 -0.034 0.000 1.109 178 N CA 0.294 53.323 53.050 -0.035 0.000 0.855 178 N CB 0.424 38.893 38.487 -0.031 0.000 0.974 178 N HN 0.186 nan 8.380 nan 0.000 0.482 179 R N 0.254 120.724 120.500 -0.050 0.000 2.902 179 R HA 0.378 4.703 4.340 -0.024 0.000 0.258 179 R C 0.819 177.103 176.300 -0.028 0.000 1.071 179 R CA -0.618 55.457 56.100 -0.043 0.000 1.024 179 R CB 1.285 31.543 30.300 -0.071 0.000 1.184 179 R HN -0.174 nan 8.270 nan 0.000 0.492 180 K N 0.355 120.758 120.400 0.006 0.000 2.313 180 K HA 0.173 4.479 4.320 -0.024 0.000 0.197 180 K C -0.217 176.450 176.600 0.112 0.000 1.061 180 K CA 0.771 57.090 56.287 0.053 0.000 0.980 180 K CB 0.455 32.992 32.500 0.063 0.000 0.888 180 K HN 0.491 nan 8.250 nan 0.000 0.502 181 D N 0.677 121.121 120.400 0.073 0.000 2.299 181 D HA 0.293 4.918 4.640 -0.024 0.000 0.243 181 D C 0.381 176.640 176.300 -0.069 0.000 0.982 181 D CA -0.604 53.472 54.000 0.127 0.000 0.924 181 D CB 1.847 42.725 40.800 0.131 0.000 1.238 181 D HN -0.022 nan 8.370 nan 0.000 0.484 182 I N -2.168 118.314 120.570 -0.145 0.000 2.797 182 I HA 0.422 4.578 4.170 -0.024 0.000 0.310 182 I C -0.286 175.775 176.117 -0.092 0.000 0.990 182 I CA -0.731 60.408 61.300 -0.268 0.000 1.228 182 I CB 1.020 38.720 38.000 -0.500 0.000 1.406 182 I HN -0.075 nan 8.210 nan 0.000 0.534 183 D N 3.181 123.519 120.400 -0.103 0.000 2.345 183 D HA 0.101 4.727 4.640 -0.024 0.000 0.247 183 D C 1.123 177.411 176.300 -0.019 0.000 1.108 183 D CA -0.073 53.900 54.000 -0.044 0.000 0.894 183 D CB 1.781 42.550 40.800 -0.051 0.000 1.203 183 D HN 0.641 nan 8.370 nan 0.000 0.430 184 T N 1.387 115.959 114.554 0.030 0.000 2.699 184 T HA -0.172 4.164 4.350 -0.024 0.000 0.268 184 T C 1.096 175.824 174.700 0.047 0.000 1.036 184 T CA 1.145 63.294 62.100 0.081 0.000 1.147 184 T CB -0.055 68.864 68.868 0.085 0.000 0.862 184 T HN 0.409 nan 8.240 nan 0.000 0.446 185 D N 0.903 121.306 120.400 0.005 0.000 2.106 185 D HA -0.117 4.509 4.640 -0.024 0.000 0.191 185 D C 2.241 178.527 176.300 -0.023 0.000 0.997 185 D CA 1.245 55.236 54.000 -0.016 0.000 0.834 185 D CB -0.338 40.446 40.800 -0.027 0.000 0.956 185 D HN 0.353 nan 8.370 nan 0.000 0.448 186 E N 0.273 120.452 120.200 -0.035 0.000 2.085 186 E HA -0.100 4.235 4.350 -0.024 0.000 0.194 186 E C 2.156 178.754 176.600 -0.003 0.000 0.994 186 E CA 1.246 57.631 56.400 -0.024 0.000 0.801 186 E CB -0.759 28.887 29.700 -0.090 0.000 0.743 186 E HN 0.360 nan 8.360 nan 0.000 0.453 187 G N 0.538 109.278 108.800 -0.101 0.000 2.421 187 G HA2 -0.233 3.712 3.960 -0.024 0.000 0.216 187 G HA3 -0.233 3.712 3.960 -0.024 0.000 0.216 187 G C 1.651 176.449 174.900 -0.169 0.000 1.171 187 G CA 0.826 45.752 45.100 -0.289 0.000 0.775 187 G HN 0.220 nan 8.290 nan 0.000 0.543 188 I N 0.366 121.001 120.570 0.107 0.000 2.208 188 I HA -0.262 3.893 4.170 -0.024 0.000 0.245 188 I C 2.864 179.010 176.117 0.050 0.000 1.097 188 I CA 1.534 62.928 61.300 0.156 0.000 1.363 188 I CB -0.325 37.553 38.000 -0.204 0.000 1.051 188 I HN 0.289 nan 8.210 nan 0.000 0.413 189 Q N 0.446 120.249 119.800 0.004 0.000 2.077 189 Q HA -0.259 4.067 4.340 -0.024 0.000 0.206 189 Q C 2.245 178.205 176.000 -0.066 0.000 0.989 189 Q CA 2.164 57.931 55.803 -0.060 0.000 0.853 189 Q CB -0.152 28.527 28.738 -0.098 0.000 0.907 189 Q HN 0.503 nan 8.270 nan 0.000 0.418 190 Y N -1.681 118.657 120.300 0.064 0.000 2.286 190 Y HA -0.186 4.349 4.550 -0.025 0.000 0.293 190 Y C 1.961 178.088 175.900 0.378 0.000 1.124 190 Y CA 0.742 58.917 58.100 0.126 0.000 1.178 190 Y CB -0.186 38.393 38.460 0.199 0.000 1.010 190 Y HN 0.288 nan 8.280 nan 0.000 0.536 191 W N 0.982 122.674 121.300 0.654 0.000 2.342 191 W HA -0.174 4.475 4.660 -0.018 0.000 0.297 191 W C 1.987 178.899 176.519 0.654 0.000 1.213 191 W CA 1.164 58.956 57.345 0.744 0.000 1.251 191 W CB -0.788 29.280 29.460 1.013 0.000 1.136 191 W HN 0.129 nan 8.180 nan 0.000 0.526 192 K N -0.178 120.633 120.400 0.685 0.000 2.147 192 K HA -0.147 4.158 4.320 -0.024 0.000 0.205 192 K C 1.968 178.762 176.600 0.324 0.000 1.049 192 K CA 1.104 57.694 56.287 0.506 0.000 0.936 192 K CB -0.437 32.222 32.500 0.265 0.000 0.722 192 K HN 0.201 nan 8.250 nan 0.000 0.446 193 L N -1.009 120.319 121.223 0.175 0.000 2.145 193 L HA -0.015 4.310 4.340 -0.024 0.000 0.201 193 L C 2.124 178.939 176.870 -0.091 0.000 1.075 193 L CA 0.808 55.644 54.840 -0.008 0.000 0.773 193 L CB -0.397 41.522 42.059 -0.234 0.000 0.936 193 L HN 0.050 nan 8.230 nan 0.000 0.451 194 F N -0.369 119.550 119.950 -0.052 0.000 2.134 194 F HA -0.203 4.308 4.527 -0.026 0.000 0.299 194 F C 1.513 177.206 175.800 -0.178 0.000 1.097 194 F CA 1.145 58.981 58.000 -0.272 0.000 1.264 194 F CB -0.020 38.755 39.000 -0.375 0.000 1.001 194 F HN -0.029 nan 8.300 nan 0.000 0.479 195 F N 0.207 120.430 119.950 0.455 0.000 2.798 195 F HA 0.166 4.681 4.527 -0.021 0.000 0.291 195 F C 0.650 176.565 175.800 0.192 0.000 1.174 195 F CA -0.479 57.688 58.000 0.278 0.000 1.392 195 F CB -0.909 38.189 39.000 0.162 0.000 0.966 195 F HN -0.190 nan 8.300 nan 0.000 0.509 196 Q N 1.678 121.706 119.800 0.381 0.000 2.312 196 Q HA 0.162 4.488 4.340 -0.024 0.000 0.236 196 Q C -1.379 174.800 176.000 0.298 0.000 0.965 196 Q CA -1.849 54.151 55.803 0.328 0.000 0.894 196 Q CB 0.586 29.538 28.738 0.357 0.000 1.225 196 Q HN 0.042 nan 8.270 nan 0.000 0.478 197 P HA -0.068 nan 4.420 nan 0.000 0.237 197 P C 0.059 177.407 177.300 0.080 0.000 1.178 197 P CA 0.799 63.961 63.100 0.105 0.000 0.766 197 P CB 0.529 32.264 31.700 0.059 0.000 0.876 198 E N -1.227 119.029 120.200 0.094 0.000 2.418 198 E HA -0.034 4.301 4.350 -0.024 0.000 0.197 198 E C 0.154 176.651 176.600 -0.172 0.000 1.026 198 E CA 0.604 56.989 56.400 -0.025 0.000 0.862 198 E CB -0.532 29.148 29.700 -0.033 0.000 0.799 198 E HN 0.415 nan 8.360 nan 0.000 0.518 199 Y N -0.892 119.436 120.300 0.046 0.000 2.488 199 Y HA 0.234 4.768 4.550 -0.027 0.000 0.325 199 Y C -1.432 174.326 175.900 -0.237 0.000 1.204 199 Y CA -2.663 55.371 58.100 -0.110 0.000 1.229 199 Y CB 0.735 39.119 38.460 -0.128 0.000 1.274 199 Y HN -0.150 nan 8.280 nan 0.000 0.493 200 P HA -0.107 nan 4.420 nan 0.000 0.220 200 P C -0.314 176.849 177.300 -0.229 0.000 1.148 200 P CA 1.088 64.043 63.100 -0.242 0.000 0.803 200 P CB 0.145 31.682 31.700 -0.271 0.000 0.782 201 V N 2.531 122.256 119.914 -0.316 0.000 2.389 201 V HA 0.143 4.248 4.120 -0.024 0.000 0.264 201 V C 0.674 176.762 176.094 -0.009 0.000 1.049 201 V CA -0.363 61.885 62.300 -0.086 0.000 0.932 201 V CB 0.170 32.053 31.823 0.099 0.000 1.011 201 V HN 0.016 nan 8.190 nan 0.000 0.475 202 R N 7.127 127.603 120.500 -0.040 0.000 2.229 202 R HA 0.712 5.038 4.340 -0.024 0.000 0.328 202 R C -0.348 175.900 176.300 -0.088 0.000 1.009 202 R CA -0.143 55.932 56.100 -0.042 0.000 0.864 202 R CB 1.359 31.633 30.300 -0.044 0.000 1.085 202 R HN 0.899 nan 8.270 nan 0.000 0.453 203 M N -0.955 118.578 119.600 -0.112 0.000 2.578 203 M HA 0.424 4.890 4.480 -0.024 0.000 0.276 203 M C -0.631 175.566 176.300 -0.172 0.000 1.245 203 M CA -1.110 54.067 55.300 -0.204 0.000 0.871 203 M CB 2.419 34.775 32.600 -0.407 0.000 1.722 203 M HN 0.394 nan 8.290 nan 0.000 0.473 204 E N 0.993 121.085 120.200 -0.181 0.000 2.373 204 E HA 0.319 4.655 4.350 -0.024 0.000 0.267 204 E C -2.251 174.263 176.600 -0.144 0.000 1.032 204 E CA -1.536 54.787 56.400 -0.128 0.000 0.889 204 E CB 0.634 30.273 29.700 -0.102 0.000 0.984 204 E HN 0.439 nan 8.360 nan 0.000 0.425 205 P HA -0.134 nan 4.420 nan 0.000 0.218 205 P C 0.206 177.467 177.300 -0.064 0.000 1.149 205 P CA 0.999 64.067 63.100 -0.053 0.000 0.817 205 P CB 0.176 31.877 31.700 0.002 0.000 0.785 206 D N -0.982 119.385 120.400 -0.054 0.000 2.117 206 D HA -0.132 4.493 4.640 -0.024 0.000 0.197 206 D C 1.787 178.064 176.300 -0.038 0.000 0.987 206 D CA 0.783 54.765 54.000 -0.029 0.000 0.829 206 D CB -0.861 39.926 40.800 -0.021 0.000 0.961 206 D HN 0.027 nan 8.370 nan 0.000 0.460 207 L N 0.184 121.351 121.223 -0.094 0.000 2.017 207 L HA -0.074 4.252 4.340 -0.024 0.000 0.208 207 L C 2.002 178.786 176.870 -0.144 0.000 1.073 207 L CA 1.335 56.132 54.840 -0.073 0.000 0.745 207 L CB -0.740 41.208 42.059 -0.185 0.000 0.894 207 L HN 0.039 nan 8.230 nan 0.000 0.432 208 L N -0.123 120.875 121.223 -0.375 0.000 1.989 208 L HA -0.228 4.098 4.340 -0.024 0.000 0.211 208 L C 2.560 179.085 176.870 -0.574 0.000 1.071 208 L CA 2.250 56.753 54.840 -0.563 0.000 0.749 208 L CB -0.821 40.949 42.059 -0.482 0.000 0.890 208 L HN 0.513 nan 8.230 nan 0.000 0.431 209 E N -0.354 119.705 120.200 -0.234 0.000 2.110 209 E HA -0.179 4.156 4.350 -0.024 0.000 0.193 209 E C 2.070 178.713 176.600 0.072 0.000 0.988 209 E CA 1.458 57.853 56.400 -0.009 0.000 0.804 209 E CB -0.374 29.389 29.700 0.105 0.000 0.745 209 E HN 0.522 nan 8.360 nan 0.000 0.458 210 A N 1.282 124.162 122.820 0.099 0.000 1.908 210 A HA -0.195 4.111 4.320 -0.024 0.000 0.218 210 A C 2.239 180.011 177.584 0.314 0.000 1.181 210 A CA 1.526 53.708 52.037 0.243 0.000 0.627 210 A CB -1.438 17.741 19.000 0.298 0.000 0.818 210 A HN 0.729 nan 8.150 nan 0.000 0.445 211 W N 0.006 121.241 121.300 -0.109 0.000 2.358 211 W HA -0.204 4.442 4.660 -0.024 0.000 0.303 211 W C 1.467 177.960 176.519 -0.045 0.000 1.208 211 W CA 1.715 58.768 57.345 -0.486 0.000 1.274 211 W CB -0.434 28.628 29.460 -0.663 0.000 1.138 211 W HN 0.352 nan 8.180 nan 0.000 0.515 212 F N 1.264 121.209 119.950 -0.008 0.000 2.095 212 F HA -0.156 4.361 4.527 -0.017 0.000 0.298 212 F C 2.677 178.439 175.800 -0.064 0.000 1.104 212 F CA 1.685 59.660 58.000 -0.042 0.000 1.232 212 F CB -1.463 37.617 39.000 0.134 0.000 0.987 212 F HN -0.122 nan 8.300 nan 0.000 0.475 213 R N -0.729 119.898 120.500 0.211 0.000 2.081 213 R HA -0.185 4.140 4.340 -0.024 0.000 0.235 213 R C 2.233 178.583 176.300 0.083 0.000 1.131 213 R CA 1.639 57.821 56.100 0.137 0.000 0.960 213 R CB -1.121 29.272 30.300 0.155 0.000 0.856 213 R HN 0.274 nan 8.270 nan 0.000 0.436 214 F N 2.145 122.080 119.950 -0.025 0.000 2.043 214 F HA -0.269 4.246 4.527 -0.021 0.000 0.297 214 F C 1.947 177.638 175.800 -0.180 0.000 1.118 214 F CA 1.664 59.629 58.000 -0.059 0.000 1.202 214 F CB -0.480 38.513 39.000 -0.012 0.000 0.965 214 F HN -0.103 nan 8.300 nan 0.000 0.482 215 L N -0.113 120.838 121.223 -0.454 0.000 2.042 215 L HA -0.246 4.080 4.340 -0.024 0.000 0.210 215 L C 2.787 179.470 176.870 -0.312 0.000 1.076 215 L CA 1.712 56.247 54.840 -0.508 0.000 0.749 215 L CB -0.748 41.094 42.059 -0.362 0.000 0.893 215 L HN 0.166 nan 8.230 nan 0.000 0.432 216 R N -0.169 120.228 120.500 -0.171 0.000 2.062 216 R HA -0.121 4.204 4.340 -0.024 0.000 0.229 216 R C 1.981 178.209 176.300 -0.120 0.000 1.128 216 R CA 1.484 57.524 56.100 -0.101 0.000 0.960 216 R CB -0.281 30.001 30.300 -0.030 0.000 0.855 216 R HN 0.348 nan 8.270 nan 0.000 0.432 217 D N 0.655 120.981 120.400 -0.123 0.000 2.144 217 D HA -0.129 4.496 4.640 -0.024 0.000 0.199 217 D C 1.241 177.448 176.300 -0.155 0.000 0.984 217 D CA 1.142 55.081 54.000 -0.102 0.000 0.834 217 D CB -0.044 40.723 40.800 -0.055 0.000 0.955 217 D HN 0.162 nan 8.370 nan 0.000 0.465 218 E N -0.323 119.699 120.200 -0.297 0.000 2.437 218 E HA 0.208 4.543 4.350 -0.024 0.000 0.189 218 E C 1.119 177.581 176.600 -0.230 0.000 1.054 218 E CA 0.173 56.390 56.400 -0.305 0.000 0.874 218 E CB 0.325 29.696 29.700 -0.548 0.000 1.011 218 E HN 0.267 nan 8.360 nan 0.000 0.474 219 G N 2.510 111.199 108.800 -0.184 0.000 2.198 219 G HA2 -0.271 3.674 3.960 -0.024 0.000 0.260 219 G HA3 -0.271 3.674 3.960 -0.024 0.000 0.260 219 G C 0.038 174.871 174.900 -0.111 0.000 1.025 219 G CA 0.047 45.077 45.100 -0.116 0.000 0.769 219 G HN 0.019 nan 8.290 nan 0.000 0.507 220 K N 1.230 121.523 120.400 -0.178 0.000 2.228 220 K HA 0.297 4.603 4.320 -0.024 0.000 0.284 220 K C 1.570 178.139 176.600 -0.053 0.000 1.088 220 K CA 0.643 56.857 56.287 -0.122 0.000 0.941 220 K CB 0.523 32.899 32.500 -0.207 0.000 1.158 220 K HN 0.561 nan 8.250 nan 0.000 0.438 221 T N -2.057 112.489 114.554 -0.013 0.000 3.044 221 T HA 0.012 4.348 4.350 -0.024 0.000 0.250 221 T C 0.773 175.492 174.700 0.033 0.000 1.081 221 T CA 0.034 62.136 62.100 0.004 0.000 1.040 221 T CB 0.088 68.954 68.868 -0.003 0.000 0.962 221 T HN 0.443 nan 8.240 nan 0.000 0.506 222 T N 0.198 114.788 114.554 0.059 0.000 2.906 222 T HA 0.747 5.083 4.350 -0.024 0.000 0.295 222 T C -1.094 173.702 174.700 0.160 0.000 1.075 222 T CA -1.040 61.114 62.100 0.090 0.000 1.005 222 T CB 1.897 70.811 68.868 0.076 0.000 1.136 222 T HN 0.069 nan 8.240 nan 0.000 0.498 223 I N 2.781 123.484 120.570 0.222 0.000 2.466 223 I HA 0.392 4.547 4.170 -0.024 0.000 0.289 223 I C 0.746 177.096 176.117 0.389 0.000 1.026 223 I CA -0.660 60.852 61.300 0.353 0.000 1.078 223 I CB 1.802 40.109 38.000 0.512 0.000 1.249 223 I HN 1.037 nan 8.210 nan 0.000 0.429 224 S N 5.270 121.148 115.700 0.296 0.000 2.645 224 S HA 0.318 4.773 4.470 -0.024 0.000 0.266 224 S C 1.032 175.587 174.600 -0.076 0.000 1.258 224 S CA -0.548 57.770 58.200 0.197 0.000 0.990 224 S CB 2.013 65.289 63.200 0.127 0.000 0.967 224 S HN 0.711 nan 8.310 nan 0.000 0.556 225 K N 0.348 120.471 120.400 -0.462 0.000 2.057 225 K HA -0.182 4.123 4.320 -0.024 0.000 0.206 225 K C 1.592 178.004 176.600 -0.313 0.000 1.050 225 K CA 1.822 57.493 56.287 -1.027 0.000 0.935 225 K CB -0.530 31.511 32.500 -0.765 0.000 0.715 225 K HN 0.803 nan 8.250 nan 0.000 0.439 226 D N -0.481 119.854 120.400 -0.108 0.000 2.123 226 D HA -0.135 4.491 4.640 -0.024 0.000 0.196 226 D C 1.479 177.820 176.300 0.069 0.000 0.992 226 D CA 1.730 55.731 54.000 0.002 0.000 0.833 226 D CB 0.052 40.872 40.800 0.032 0.000 0.954 226 D HN 0.147 nan 8.370 nan 0.000 0.455 227 T N -0.360 114.258 114.554 0.107 0.000 2.770 227 T HA -0.135 4.201 4.350 -0.024 0.000 0.263 227 T C 1.519 176.380 174.700 0.269 0.000 1.039 227 T CA 0.942 63.147 62.100 0.175 0.000 1.142 227 T CB -0.523 68.483 68.868 0.229 0.000 0.868 227 T HN 0.381 nan 8.240 nan 0.000 0.435 228 W N 2.792 124.181 121.300 0.149 0.000 2.317 228 W HA -0.215 4.434 4.660 -0.018 0.000 0.318 228 W C 2.100 178.805 176.519 0.309 0.000 1.227 228 W CA 1.463 58.983 57.345 0.291 0.000 1.269 228 W CB -0.418 29.035 29.460 -0.012 0.000 1.155 228 W HN 0.223 nan 8.180 nan 0.000 0.484 229 R N -0.723 119.967 120.500 0.316 0.000 2.073 229 R HA -0.186 4.139 4.340 -0.024 0.000 0.234 229 R C 2.330 178.716 176.300 0.144 0.000 1.134 229 R CA 1.859 58.116 56.100 0.262 0.000 0.952 229 R CB -0.637 29.767 30.300 0.174 0.000 0.850 229 R HN 0.138 nan 8.270 nan 0.000 0.433 230 M N 0.326 119.994 119.600 0.113 0.000 2.229 230 M HA -0.088 4.378 4.480 -0.024 0.000 0.264 230 M C 2.179 178.514 176.300 0.059 0.000 1.063 230 M CA 0.966 56.346 55.300 0.133 0.000 1.114 230 M CB -0.790 31.916 32.600 0.177 0.000 1.387 230 M HN 0.135 nan 8.290 nan 0.000 0.420 231 L N 0.822 121.954 121.223 -0.152 0.000 2.042 231 L HA -0.197 4.128 4.340 -0.024 0.000 0.210 231 L C 2.259 178.785 176.870 -0.573 0.000 1.076 231 L CA 1.502 55.999 54.840 -0.572 0.000 0.749 231 L CB -1.047 40.534 42.059 -0.797 0.000 0.893 231 L HN 0.216 nan 8.230 nan 0.000 0.432 232 L N -0.917 120.101 121.223 -0.343 0.000 1.971 232 L HA -0.251 4.074 4.340 -0.024 0.000 0.215 232 L C 2.355 179.161 176.870 -0.107 0.000 1.072 232 L CA 1.971 56.640 54.840 -0.285 0.000 0.758 232 L CB -1.006 40.766 42.059 -0.478 0.000 0.889 232 L HN 0.252 nan 8.230 nan 0.000 0.433 233 L N -1.141 120.092 121.223 0.016 0.000 2.013 233 L HA -0.258 4.068 4.340 -0.024 0.000 0.212 233 L C 2.372 179.377 176.870 0.224 0.000 1.073 233 L CA 2.101 57.042 54.840 0.168 0.000 0.753 233 L CB -1.317 40.911 42.059 0.281 0.000 0.890 233 L HN 0.370 nan 8.230 nan 0.000 0.432 234 F N -0.526 119.386 119.950 -0.064 0.000 2.069 234 F HA -0.293 4.228 4.527 -0.011 0.000 0.298 234 F C 2.264 177.937 175.800 -0.211 0.000 1.113 234 F CA 1.549 59.286 58.000 -0.439 0.000 1.214 234 F CB -0.440 38.031 39.000 -0.881 0.000 0.978 234 F HN 0.002 nan 8.300 nan 0.000 0.474 235 F N 0.738 120.430 119.950 -0.430 0.000 2.325 235 F HA -0.030 4.484 4.527 -0.022 0.000 0.299 235 F C 2.329 177.911 175.800 -0.364 0.000 1.090 235 F CA 0.855 58.522 58.000 -0.556 0.000 1.392 235 F CB -1.254 37.293 39.000 -0.755 0.000 1.053 235 F HN -0.026 nan 8.300 nan 0.000 0.521 236 K N 0.003 120.369 120.400 -0.058 0.000 2.026 236 K HA -0.197 4.109 4.320 -0.024 0.000 0.208 236 K C 2.320 178.832 176.600 -0.146 0.000 1.048 236 K CA 1.510 57.760 56.287 -0.061 0.000 0.929 236 K CB -0.106 32.388 32.500 -0.010 0.000 0.713 236 K HN 0.088 nan 8.250 nan 0.000 0.439 237 R N -0.530 119.839 120.500 -0.217 0.000 2.127 237 R HA -0.028 4.297 4.340 -0.024 0.000 0.217 237 R C -0.091 175.768 176.300 -0.736 0.000 1.074 237 R CA 0.828 56.656 56.100 -0.453 0.000 0.991 237 R CB 0.328 30.339 30.300 -0.483 0.000 0.895 237 R HN 0.082 nan 8.270 nan 0.000 0.450 238 Y N -0.222 119.857 120.300 -0.369 0.000 2.712 238 Y HA 0.350 4.880 4.550 -0.033 0.000 0.328 238 Y C -1.961 173.717 175.900 -0.370 0.000 0.995 238 Y CA -2.622 55.218 58.100 -0.434 0.000 1.283 238 Y CB 1.885 39.882 38.460 -0.771 0.000 1.092 238 Y HN 0.081 nan 8.280 nan 0.000 0.519 239 P HA -0.047 nan 4.420 nan 0.000 0.222 239 P C 0.224 177.427 177.300 -0.162 0.000 1.153 239 P CA 1.106 64.101 63.100 -0.175 0.000 0.798 239 P CB 0.392 32.012 31.700 -0.134 0.000 0.796 240 T N -4.063 110.428 114.554 -0.106 0.000 2.924 240 T HA 0.438 4.774 4.350 -0.024 0.000 0.291 240 T C 1.025 175.681 174.700 -0.074 0.000 1.045 240 T CA -0.786 61.262 62.100 -0.087 0.000 1.015 240 T CB 1.023 69.856 68.868 -0.059 0.000 1.103 240 T HN -0.203 nan 8.240 nan 0.000 0.496 241 I N 0.734 121.261 120.570 -0.072 0.000 2.800 241 I HA -0.120 4.035 4.170 -0.024 0.000 0.266 241 I C 2.845 178.919 176.117 -0.073 0.000 1.249 241 I CA 1.700 62.951 61.300 -0.082 0.000 1.458 241 I CB -0.637 37.319 38.000 -0.073 0.000 1.093 241 I HN 0.904 nan 8.210 nan 0.000 0.466 242 Q N 0.603 120.378 119.800 -0.042 0.000 2.280 242 Q HA 0.009 4.334 4.340 -0.024 0.000 0.228 242 Q C 1.944 177.953 176.000 0.015 0.000 0.857 242 Q CA 0.415 56.206 55.803 -0.020 0.000 0.939 242 Q CB -0.004 28.722 28.738 -0.021 0.000 1.114 242 Q HN 0.294 nan 8.270 nan 0.000 0.514 243 K N 0.643 121.062 120.400 0.031 0.000 2.288 243 K HA 0.166 4.472 4.320 -0.024 0.000 0.201 243 K C 1.534 178.249 176.600 0.192 0.000 1.048 243 K CA 1.074 57.419 56.287 0.096 0.000 0.956 243 K CB -0.375 32.173 32.500 0.080 0.000 0.746 243 K HN 0.540 nan 8.250 nan 0.000 0.461 244 I N 0.511 121.132 120.570 0.085 0.000 2.286 244 I HA -0.208 3.947 4.170 -0.024 0.000 0.245 244 I C 1.666 177.832 176.117 0.083 0.000 1.104 244 I CA 0.583 61.847 61.300 -0.060 0.000 1.397 244 I CB -0.225 37.660 38.000 -0.192 0.000 1.072 244 I HN 0.074 nan 8.210 nan 0.000 0.417 245 I N 0.213 120.833 120.570 0.083 0.000 2.179 245 I HA -0.274 3.882 4.170 -0.024 0.000 0.242 245 I C 2.763 178.957 176.117 0.129 0.000 1.088 245 I CA 1.525 62.900 61.300 0.124 0.000 1.357 245 I CB -1.574 36.445 38.000 0.033 0.000 1.051 245 I HN 0.210 nan 8.210 nan 0.000 0.409 246 S N 0.425 116.182 115.700 0.095 0.000 2.419 246 S HA -0.176 4.279 4.470 -0.024 0.000 0.233 246 S C 1.563 176.229 174.600 0.111 0.000 1.016 246 S CA 2.187 60.439 58.200 0.087 0.000 0.974 246 S CB -0.436 62.803 63.200 0.065 0.000 0.786 246 S HN 0.654 nan 8.310 nan 0.000 0.492 247 D N -1.837 118.660 120.400 0.161 0.000 2.399 247 D HA 0.240 4.866 4.640 -0.024 0.000 0.269 247 D C 0.403 176.793 176.300 0.149 0.000 1.105 247 D CA -0.411 53.700 54.000 0.186 0.000 0.844 247 D CB -0.489 40.468 40.800 0.262 0.000 1.372 247 D HN 0.477 nan 8.370 nan 0.000 0.517 248 Y N 1.784 122.019 120.300 -0.109 0.000 2.717 248 Y HA 0.351 4.883 4.550 -0.029 0.000 0.330 248 Y C -0.271 175.401 175.900 -0.380 0.000 1.217 248 Y CA 0.266 58.117 58.100 -0.417 0.000 1.506 248 Y CB 0.998 38.925 38.460 -0.888 0.000 1.268 248 Y HN 0.123 nan 8.280 nan 0.000 0.561 249 D N 5.631 125.624 120.400 -0.679 0.000 2.453 249 D HA 0.067 4.693 4.640 -0.024 0.000 0.238 249 D C 0.456 176.473 176.300 -0.471 0.000 1.088 249 D CA -0.544 53.218 54.000 -0.396 0.000 0.854 249 D CB 0.845 41.540 40.800 -0.174 0.000 1.076 249 D HN 0.704 nan 8.370 nan 0.000 0.533 250 E N 1.978 122.058 120.200 -0.200 0.000 2.516 250 E HA -0.112 4.223 4.350 -0.024 0.000 0.199 250 E C 0.976 177.615 176.600 0.066 0.000 1.069 250 E CA 0.586 57.020 56.400 0.057 0.000 0.876 250 E CB -0.605 29.257 29.700 0.269 0.000 0.843 250 E HN 0.434 nan 8.360 nan 0.000 0.530 251 T N -2.945 111.611 114.554 0.004 0.000 3.060 251 T HA 0.540 4.876 4.350 -0.024 0.000 0.249 251 T C 1.066 175.756 174.700 -0.016 0.000 1.079 251 T CA 0.106 62.215 62.100 0.015 0.000 1.013 251 T CB 0.251 69.126 68.868 0.011 0.000 0.975 251 T HN 0.247 nan 8.240 nan 0.000 0.518 252 A N 1.343 124.130 122.820 -0.055 0.000 2.311 252 A HA 0.811 5.117 4.320 -0.024 0.000 0.272 252 A C 1.873 179.388 177.584 -0.115 0.000 1.438 252 A CA 0.055 52.025 52.037 -0.111 0.000 0.819 252 A CB -0.610 18.285 19.000 -0.175 0.000 1.336 252 A HN 0.674 nan 8.150 nan 0.000 0.528 253 A N -2.204 120.456 122.820 -0.267 0.000 2.308 253 A HA 0.322 4.627 4.320 -0.024 0.000 0.217 253 A C 0.066 177.536 177.584 -0.190 0.000 1.216 253 A CA -0.593 51.314 52.037 -0.217 0.000 0.864 253 A CB -0.547 18.306 19.000 -0.246 0.000 0.902 253 A HN 0.585 nan 8.150 nan 0.000 0.499 254 W N 1.016 122.303 121.300 -0.023 0.000 2.293 254 W HA 0.269 4.917 4.660 -0.020 0.000 0.342 254 W C -2.079 174.458 176.519 0.030 0.000 1.274 254 W CA -1.522 55.822 57.345 -0.001 0.000 1.290 254 W CB -0.295 29.178 29.460 0.022 0.000 1.176 254 W HN 0.131 nan 8.180 nan 0.000 0.570 255 P HA -0.169 nan 4.420 nan 0.000 0.265 255 P C 0.529 177.928 177.300 0.164 0.000 1.187 255 P CA 0.154 63.357 63.100 0.172 0.000 0.766 255 P CB 0.170 31.923 31.700 0.088 0.000 0.820 256 F N 2.920 122.960 119.950 0.150 0.000 2.269 256 F HA -0.085 4.428 4.527 -0.023 0.000 0.301 256 F C 1.754 177.655 175.800 0.168 0.000 1.082 256 F CA 0.774 58.865 58.000 0.152 0.000 1.360 256 F CB -0.954 38.123 39.000 0.127 0.000 1.041 256 F HN 0.190 nan 8.300 nan 0.000 0.512 257 I N 0.610 120.750 120.570 -0.716 0.000 2.335 257 I HA -0.266 3.890 4.170 -0.024 0.000 0.251 257 I C 2.031 178.124 176.117 -0.040 0.000 1.129 257 I CA 1.545 62.636 61.300 -0.350 0.000 1.402 257 I CB -0.189 37.681 38.000 -0.217 0.000 1.069 257 I HN 0.253 nan 8.210 nan 0.000 0.424 258 I N 0.359 120.873 120.570 -0.093 0.000 2.500 258 I HA -0.206 3.950 4.170 -0.024 0.000 0.252 258 I C 1.866 177.858 176.117 -0.209 0.000 1.142 258 I CA 0.654 61.800 61.300 -0.258 0.000 1.451 258 I CB -0.514 37.167 38.000 -0.531 0.000 1.093 258 I HN 0.185 nan 8.210 nan 0.000 0.430 259 D N 1.281 121.716 120.400 0.057 0.000 2.104 259 D HA -0.200 4.426 4.640 -0.024 0.000 0.194 259 D C 2.024 178.394 176.300 0.118 0.000 0.994 259 D CA 1.352 55.462 54.000 0.183 0.000 0.830 259 D CB -0.225 40.761 40.800 0.310 0.000 0.959 259 D HN 0.407 nan 8.370 nan 0.000 0.452 260 E N -0.348 119.935 120.200 0.140 0.000 2.077 260 E HA -0.168 4.168 4.350 -0.024 0.000 0.193 260 E C 1.942 178.528 176.600 -0.023 0.000 0.989 260 E CA 0.459 56.974 56.400 0.191 0.000 0.800 260 E CB -0.222 29.730 29.700 0.420 0.000 0.746 260 E HN 0.212 nan 8.360 nan 0.000 0.452 261 F N 0.885 120.421 119.950 -0.691 0.000 2.171 261 F HA -0.253 4.258 4.527 -0.026 0.000 0.300 261 F C 2.173 177.668 175.800 -0.507 0.000 1.090 261 F CA 1.276 58.606 58.000 -1.117 0.000 1.293 261 F CB -0.533 37.788 39.000 -1.132 0.000 1.013 261 F HN 0.040 nan 8.300 nan 0.000 0.486 262 Y N 1.992 121.881 120.300 -0.685 0.000 2.181 262 Y HA -0.225 4.307 4.550 -0.030 0.000 0.288 262 Y C 2.417 178.056 175.900 -0.435 0.000 1.146 262 Y CA 2.228 59.878 58.100 -0.749 0.000 1.164 262 Y CB -0.963 36.952 38.460 -0.910 0.000 0.982 262 Y HN 0.425 nan 8.280 nan 0.000 0.515 263 E N -1.737 118.219 120.200 -0.406 0.000 2.358 263 E HA -0.085 4.251 4.350 -0.024 0.000 0.195 263 E C 1.952 178.399 176.600 -0.256 0.000 1.010 263 E CA 1.026 57.201 56.400 -0.376 0.000 0.856 263 E CB -0.847 28.772 29.700 -0.135 0.000 0.795 263 E HN 0.422 nan 8.360 nan 0.000 0.504 264 C N 0.767 119.944 119.300 -0.204 0.000 2.475 264 C HA 0.122 4.567 4.460 -0.024 0.000 0.279 264 C C 2.436 177.293 174.990 -0.222 0.000 1.322 264 C CA 0.097 59.050 59.018 -0.107 0.000 1.734 264 C CB -0.773 27.034 27.740 0.112 0.000 2.005 264 C HN 0.491 nan 8.230 nan 0.000 0.495 265 L N 1.358 122.325 121.223 -0.427 0.000 2.093 265 L HA -0.203 4.122 4.340 -0.024 0.000 0.208 265 L C 2.967 179.644 176.870 -0.322 0.000 1.085 265 L CA 1.773 56.360 54.840 -0.422 0.000 0.755 265 L CB -0.815 40.876 42.059 -0.613 0.000 0.904 265 L HN 0.582 nan 8.230 nan 0.000 0.435 266 Q N -0.788 118.771 119.800 -0.401 0.000 2.172 266 Q HA -0.175 4.150 4.340 -0.024 0.000 0.200 266 Q C 1.326 177.207 176.000 -0.199 0.000 0.964 266 Q CA 1.146 56.760 55.803 -0.316 0.000 0.855 266 Q CB -0.271 28.208 28.738 -0.432 0.000 0.918 266 Q HN 0.337 nan 8.270 nan 0.000 0.444 267 D N 1.906 122.197 120.400 -0.181 0.000 2.137 267 D HA -0.221 4.404 4.640 -0.024 0.000 0.189 267 D C 2.098 178.347 176.300 -0.084 0.000 0.998 267 D CA 2.009 55.944 54.000 -0.108 0.000 0.839 267 D CB -0.365 40.388 40.800 -0.079 0.000 0.962 267 D HN 0.445 nan 8.370 nan 0.000 0.446 268 Q N -0.067 119.682 119.800 -0.084 0.000 2.152 268 Q HA -0.094 4.231 4.340 -0.024 0.000 0.206 268 Q C 1.429 177.394 176.000 -0.057 0.000 0.985 268 Q CA 1.748 57.516 55.803 -0.058 0.000 0.863 268 Q CB -0.144 28.562 28.738 -0.053 0.000 0.904 268 Q HN 0.429 nan 8.270 nan 0.000 0.422 269 Q N 0.000 119.754 119.800 -0.077 0.000 2.315 269 Q HA 0.000 4.326 4.340 -0.024 0.000 0.214 269 Q CA 0.000 55.765 55.803 -0.064 0.000 1.022 269 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 269 Q HN 0.000 nan 8.270 nan 0.000 0.481