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 1hb5_1_C DATA FIRST_RESID 14 DATA SEQUENCE ALRNQQAMAA NLQARQIVLQ QSYPVIQQVE TQTFDPANRS VFDVTPANVG DATA SEQUENCE IVKGFLVKVT AAITNNHATE AVALTDFGPA NLVQRVIYYD PDNQRHTETS DATA SEQUENCE GWHLHFVNTA KQGAPFLSSM VTDSPIKYGD VMNVIDAPAT IAAGATGELT DATA SEQUENCE MYYWVPLAYS ETDLTGAVLA NVPQSKQRLK LEFANNNTAF AAVGANPLEA DATA SEQUENCE IYQGAGAADC EFEEISYTVY QSYLDQLPVG QNGYILPLID LSTLYNLENS DATA SEQUENCE AQAGLTPNVD FVVQYANLYR YLSTIAVFDN GGSFNAGTDI NYLSQRTANF DATA SEQUENCE SDTRKLDPKT WAAQTRRRIA TDFPKGVYYC DNRDKPIYTL QYGNVGFVVN DATA SEQUENCE PKTVNQNARL LMGYEYFTSR T 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.583 177.584 -0.001 0.000 1.274 14 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 14 A CB 0.000 19.000 19.000 0.000 0.000 0.831 15 L N 1.151 122.374 121.223 -0.001 0.000 2.156 15 L HA 0.162 4.502 4.340 0.000 0.000 0.208 15 L C 2.624 179.493 176.870 -0.002 0.000 1.095 15 L CA 2.893 57.733 54.840 -0.001 0.000 0.770 15 L CB -0.719 41.340 42.059 -0.001 0.000 0.914 15 L HN 0.521 nan 8.230 nan 0.000 0.439 16 R N -0.077 120.422 120.500 -0.001 0.000 2.115 16 R HA -0.107 4.233 4.340 0.000 0.000 0.230 16 R C 1.852 178.150 176.300 -0.004 0.000 1.111 16 R CA 1.734 57.833 56.100 -0.002 0.000 0.976 16 R CB -1.671 28.629 30.300 -0.000 0.000 0.870 16 R HN 0.654 nan 8.270 nan 0.000 0.445 17 N N -0.065 118.632 118.700 -0.004 0.000 2.148 17 N HA -0.139 4.601 4.740 0.000 0.000 0.186 17 N C 1.965 177.469 175.510 -0.010 0.000 1.031 17 N CA 1.458 54.503 53.050 -0.008 0.000 0.848 17 N CB -0.317 38.166 38.487 -0.007 0.000 1.005 17 N HN 0.408 nan 8.380 nan 0.000 0.427 18 Q N 1.604 121.399 119.800 -0.008 0.000 2.135 18 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 18 Q C 1.755 177.750 176.000 -0.009 0.000 0.981 18 Q CA 1.583 57.381 55.803 -0.009 0.000 0.856 18 Q CB -0.129 28.606 28.738 -0.006 0.000 0.902 18 Q HN 0.452 nan 8.270 nan 0.000 0.425 19 Q N -1.465 118.331 119.800 -0.007 0.000 2.187 19 Q HA 0.059 4.399 4.340 0.000 0.000 0.199 19 Q C 1.929 177.925 176.000 -0.007 0.000 0.957 19 Q CA 0.901 56.701 55.803 -0.005 0.000 0.857 19 Q CB -0.045 28.692 28.738 -0.003 0.000 0.929 19 Q HN 0.448 nan 8.270 nan 0.000 0.453 20 A N 0.862 123.677 122.820 -0.009 0.000 1.930 20 A HA -0.128 4.192 4.320 0.000 0.000 0.217 20 A C 2.043 179.616 177.584 -0.017 0.000 1.175 20 A CA 1.088 53.118 52.037 -0.011 0.000 0.627 20 A CB -0.340 18.652 19.000 -0.012 0.000 0.815 20 A HN 0.248 nan 8.150 nan 0.000 0.443 21 M N -0.688 118.899 119.600 -0.020 0.000 2.200 21 M HA -0.075 4.405 4.480 0.000 0.000 0.265 21 M C 2.542 178.828 176.300 -0.022 0.000 1.066 21 M CA 1.268 56.551 55.300 -0.028 0.000 1.127 21 M CB -0.458 32.125 32.600 -0.030 0.000 1.379 21 M HN 0.478 nan 8.290 nan 0.000 0.420 22 A N 0.622 123.432 122.820 -0.015 0.000 1.898 22 A HA -0.015 4.305 4.320 0.000 0.000 0.216 22 A C 2.384 179.962 177.584 -0.009 0.000 1.181 22 A CA 1.858 53.888 52.037 -0.011 0.000 0.620 22 A CB -0.825 18.170 19.000 -0.008 0.000 0.819 22 A HN 0.476 nan 8.150 nan 0.000 0.442 23 A N 0.214 123.030 122.820 -0.008 0.000 1.930 23 A HA -0.201 4.119 4.320 0.000 0.000 0.217 23 A C 1.951 179.531 177.584 -0.006 0.000 1.175 23 A CA 2.067 54.102 52.037 -0.004 0.000 0.627 23 A CB -0.762 18.237 19.000 -0.002 0.000 0.815 23 A HN 0.647 nan 8.150 nan 0.000 0.443 24 N N 0.126 118.818 118.700 -0.014 0.000 2.058 24 N HA -0.125 4.615 4.740 0.000 0.000 0.191 24 N C 1.586 177.084 175.510 -0.020 0.000 1.037 24 N CA 1.910 54.949 53.050 -0.020 0.000 0.848 24 N CB -0.408 38.059 38.487 -0.034 0.000 1.021 24 N HN 0.447 nan 8.380 nan 0.000 0.422 25 L N 0.256 121.466 121.223 -0.022 0.000 2.012 25 L HA -0.230 4.110 4.340 0.000 0.000 0.210 25 L C 2.702 179.566 176.870 -0.011 0.000 1.073 25 L CA 1.606 56.434 54.840 -0.019 0.000 0.748 25 L CB -0.774 41.274 42.059 -0.018 0.000 0.891 25 L HN 0.440 nan 8.230 nan 0.000 0.431 26 Q N 0.121 119.917 119.800 -0.007 0.000 2.084 26 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 26 Q C 2.307 178.308 176.000 0.002 0.000 0.978 26 Q CA 1.881 57.683 55.803 -0.001 0.000 0.844 26 Q CB -0.089 28.650 28.738 0.001 0.000 0.898 26 Q HN 0.524 nan 8.270 nan 0.000 0.426 27 A N 1.283 124.104 122.820 0.002 0.000 1.902 27 A HA -0.220 4.100 4.320 0.000 0.000 0.217 27 A C 2.133 179.718 177.584 0.002 0.000 1.181 27 A CA 1.525 53.566 52.037 0.007 0.000 0.623 27 A CB -0.705 18.300 19.000 0.010 0.000 0.818 27 A HN 0.438 nan 8.150 nan 0.000 0.443 28 R N -0.303 120.193 120.500 -0.006 0.000 2.080 28 R HA -0.206 4.134 4.340 0.000 0.000 0.236 28 R C 2.342 178.638 176.300 -0.007 0.000 1.137 28 R CA 1.999 58.093 56.100 -0.009 0.000 0.943 28 R CB -0.401 29.890 30.300 -0.016 0.000 0.846 28 R HN 0.706 nan 8.270 nan 0.000 0.431 29 Q N 0.071 119.868 119.800 -0.006 0.000 2.135 29 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 29 Q C 2.232 178.232 176.000 -0.001 0.000 0.981 29 Q CA 1.806 57.606 55.803 -0.004 0.000 0.856 29 Q CB -0.122 28.614 28.738 -0.003 0.000 0.902 29 Q HN 0.464 nan 8.270 nan 0.000 0.425 30 I N -0.214 120.358 120.570 0.004 0.000 2.252 30 I HA -0.230 3.940 4.170 0.000 0.000 0.245 30 I C 2.210 178.332 176.117 0.009 0.000 1.102 30 I CA 0.674 61.979 61.300 0.010 0.000 1.385 30 I CB -0.198 37.812 38.000 0.016 0.000 1.064 30 I HN 0.042 nan 8.210 nan 0.000 0.414 31 V N 1.259 121.175 119.914 0.003 0.000 2.287 31 V HA -0.288 3.832 4.120 0.000 0.000 0.248 31 V C 2.402 178.492 176.094 -0.008 0.000 1.053 31 V CA 1.805 64.102 62.300 -0.004 0.000 1.027 31 V CB -0.432 31.383 31.823 -0.013 0.000 0.646 31 V HN 0.363 nan 8.190 nan 0.000 0.447 32 L N -0.568 120.648 121.223 -0.012 0.000 2.083 32 L HA -0.191 4.149 4.340 0.000 0.000 0.209 32 L C 2.745 179.605 176.870 -0.016 0.000 1.083 32 L CA 1.268 56.095 54.840 -0.022 0.000 0.752 32 L CB -0.610 41.435 42.059 -0.024 0.000 0.899 32 L HN 0.349 nan 8.230 nan 0.000 0.433 33 Q N -0.405 119.394 119.800 -0.003 0.000 2.083 33 Q HA -0.134 4.206 4.340 0.000 0.000 0.198 33 Q C 2.235 178.249 176.000 0.024 0.000 0.969 33 Q CA 1.165 56.972 55.803 0.007 0.000 0.838 33 Q CB -0.198 28.546 28.738 0.009 0.000 0.900 33 Q HN 0.519 nan 8.270 nan 0.000 0.436 34 Q N 0.581 120.397 119.800 0.026 0.000 2.163 34 Q HA 0.044 4.384 4.340 0.000 0.000 0.198 34 Q C 1.152 177.185 176.000 0.056 0.000 0.954 34 Q CA 0.443 56.270 55.803 0.040 0.000 0.851 34 Q CB 0.003 28.762 28.738 0.036 0.000 0.928 34 Q HN 0.335 nan 8.270 nan 0.000 0.459 35 S N -0.496 115.229 115.700 0.041 0.000 2.645 35 S HA 0.320 4.790 4.470 0.000 0.000 0.266 35 S C -0.631 174.027 174.600 0.097 0.000 1.258 35 S CA -0.663 57.571 58.200 0.056 0.000 0.990 35 S CB 0.849 64.058 63.200 0.015 0.000 0.967 35 S HN 0.200 nan 8.310 nan 0.000 0.556 36 Y N 1.990 122.273 120.300 -0.028 0.000 2.350 36 Y HA 0.508 5.058 4.550 0.000 0.000 0.338 36 Y C -2.536 173.314 175.900 -0.084 0.000 0.961 36 Y CA -2.284 55.788 58.100 -0.045 0.000 1.100 36 Y CB 1.925 40.363 38.460 -0.036 0.000 1.179 36 Y HN 0.562 nan 8.280 nan 0.000 0.454 37 P HA 0.176 nan 4.420 nan 0.000 0.271 37 P C -1.244 175.843 177.300 -0.356 0.000 1.216 37 P CA 0.154 63.012 63.100 -0.402 0.000 0.776 37 P CB 1.926 33.383 31.700 -0.404 0.000 0.881 38 V N 4.603 124.267 119.914 -0.418 0.000 2.841 38 V HA 0.486 4.606 4.120 0.000 0.000 0.310 38 V C 0.019 175.880 176.094 -0.388 0.000 1.090 38 V CA -0.762 61.288 62.300 -0.418 0.000 0.930 38 V CB 2.461 33.864 31.823 -0.699 0.000 1.014 38 V HN 0.533 nan 8.190 nan 0.000 0.425 39 I N 4.195 124.685 120.570 -0.134 0.000 2.478 39 I HA 0.654 4.824 4.170 0.000 0.000 0.287 39 I C -0.826 175.394 176.117 0.172 0.000 1.042 39 I CA -0.075 61.245 61.300 0.034 0.000 1.067 39 I CB 1.575 39.597 38.000 0.037 0.000 1.233 39 I HN 0.946 nan 8.210 nan 0.000 0.431 40 Q N 5.889 125.884 119.800 0.325 0.000 2.379 40 Q HA 0.373 4.713 4.340 0.000 0.000 0.278 40 Q C -1.497 174.736 176.000 0.389 0.000 1.068 40 Q CA -0.937 55.092 55.803 0.377 0.000 0.816 40 Q CB 1.794 30.712 28.738 0.300 0.000 1.387 40 Q HN 0.682 nan 8.270 nan 0.000 0.413 41 Q N 1.203 121.156 119.800 0.255 0.000 2.330 41 Q HA 0.100 4.440 4.340 0.000 0.000 0.279 41 Q C -0.527 175.479 176.000 0.011 0.000 1.024 41 Q CA 0.164 55.888 55.803 -0.133 0.000 0.900 41 Q CB 1.089 29.679 28.738 -0.247 0.000 1.221 41 Q HN 0.700 nan 8.270 nan 0.000 0.396 42 V N 3.023 122.938 119.914 0.001 0.000 2.908 42 V HA 0.178 4.298 4.120 0.000 0.000 0.240 42 V C 0.234 176.348 176.094 0.033 0.000 1.117 42 V CA 1.021 63.361 62.300 0.067 0.000 1.133 42 V CB 0.390 32.292 31.823 0.131 0.000 0.857 42 V HN 0.927 nan 8.190 nan 0.000 0.478 43 E N -1.203 119.003 120.200 0.010 0.000 2.388 43 E HA 0.393 4.743 4.350 0.000 0.000 0.282 43 E C -1.424 175.154 176.600 -0.037 0.000 1.026 43 E CA -0.288 56.124 56.400 0.019 0.000 0.820 43 E CB 2.225 31.991 29.700 0.108 0.000 1.226 43 E HN 0.065 nan 8.360 nan 0.000 0.432 44 T N 2.024 116.487 114.554 -0.152 0.000 2.912 44 T HA 0.524 4.874 4.350 0.000 0.000 0.299 44 T C -1.697 172.720 174.700 -0.470 0.000 1.052 44 T CA -0.333 61.570 62.100 -0.329 0.000 0.996 44 T CB 1.697 70.439 68.868 -0.210 0.000 1.070 44 T HN 0.500 nan 8.240 nan 0.000 0.465 45 Q N 1.843 121.147 119.800 -0.826 0.000 2.353 45 Q HA 0.612 4.952 4.340 0.000 0.000 0.275 45 Q C -1.680 174.042 176.000 -0.464 0.000 1.029 45 Q CA -0.594 54.840 55.803 -0.614 0.000 0.848 45 Q CB 2.297 30.602 28.738 -0.721 0.000 1.390 45 Q HN 0.654 nan 8.270 nan 0.000 0.401 46 T N 3.844 118.280 114.554 -0.196 0.000 2.824 46 T HA 0.794 5.144 4.350 0.000 0.000 0.282 46 T C -1.286 173.415 174.700 0.001 0.000 0.993 46 T CA -0.354 61.639 62.100 -0.177 0.000 0.967 46 T CB 0.379 69.151 68.868 -0.159 0.000 0.960 46 T HN 0.467 nan 8.240 nan 0.000 0.441 47 F N -0.206 119.638 119.950 -0.176 0.000 2.779 47 F HA 0.730 5.257 4.527 0.000 0.000 0.316 47 F C -1.667 174.101 175.800 -0.053 0.000 1.164 47 F CA -1.380 56.581 58.000 -0.064 0.000 0.924 47 F CB 1.034 40.059 39.000 0.042 0.000 1.348 47 F HN 0.308 nan 8.300 nan 0.000 0.467 48 D N 2.255 122.743 120.400 0.148 0.000 2.381 48 D HA 0.378 5.018 4.640 0.000 0.000 0.235 48 D C -1.908 174.553 176.300 0.269 0.000 1.068 48 D CA -2.584 51.458 54.000 0.071 0.000 0.832 48 D CB 2.270 43.128 40.800 0.096 0.000 1.101 48 D HN 0.328 nan 8.370 nan 0.000 0.515 49 P HA -0.079 nan 4.420 nan 0.000 0.228 49 P C 0.887 178.311 177.300 0.206 0.000 1.151 49 P CA 0.421 63.688 63.100 0.280 0.000 0.770 49 P CB 0.267 31.990 31.700 0.039 0.000 0.786 50 A N -0.068 122.861 122.820 0.183 0.000 2.066 50 A HA -0.113 4.207 4.320 0.000 0.000 0.218 50 A C 2.069 179.727 177.584 0.123 0.000 1.157 50 A CA 1.156 53.285 52.037 0.153 0.000 0.670 50 A CB -0.741 18.345 19.000 0.144 0.000 0.804 50 A HN 0.146 nan 8.150 nan 0.000 0.453 51 N N -1.036 117.748 118.700 0.140 0.000 2.349 51 N HA 0.080 4.820 4.740 0.000 0.000 0.180 51 N C 0.761 176.311 175.510 0.067 0.000 1.024 51 N CA 0.657 53.769 53.050 0.103 0.000 0.869 51 N CB 0.112 38.670 38.487 0.118 0.000 1.022 51 N HN 0.521 nan 8.380 nan 0.000 0.433 52 R N -0.149 120.412 120.500 0.102 0.000 2.561 52 R HA 0.240 4.580 4.340 0.000 0.000 0.266 52 R C -0.717 175.586 176.300 0.003 0.000 1.091 52 R CA -0.055 56.013 56.100 -0.054 0.000 0.927 52 R CB 0.908 31.069 30.300 -0.231 0.000 1.240 52 R HN 0.095 nan 8.270 nan 0.000 0.449 53 S N 1.074 116.751 115.700 -0.039 0.000 2.733 53 S HA 0.212 4.682 4.470 0.000 0.000 0.247 53 S C -0.280 174.419 174.600 0.165 0.000 1.043 53 S CA -0.249 58.058 58.200 0.179 0.000 1.066 53 S CB 0.828 64.158 63.200 0.217 0.000 1.045 53 S HN 0.165 nan 8.310 nan 0.000 0.586 54 V N 2.663 122.461 119.914 -0.193 0.000 2.448 54 V HA 0.648 4.768 4.120 0.000 0.000 0.295 54 V C -1.346 174.454 176.094 -0.491 0.000 1.025 54 V CA -0.555 61.642 62.300 -0.172 0.000 0.859 54 V CB 1.008 32.733 31.823 -0.163 0.000 0.988 54 V HN 0.407 nan 8.190 nan 0.000 0.431 55 F N 1.605 121.492 119.950 -0.105 0.000 2.556 55 F HA 0.498 5.025 4.527 0.000 0.000 0.314 55 F C -0.152 175.567 175.800 -0.135 0.000 1.106 55 F CA -0.934 57.003 58.000 -0.105 0.000 0.911 55 F CB 1.914 40.877 39.000 -0.061 0.000 1.190 55 F HN 0.435 nan 8.300 nan 0.000 0.448 56 D N 2.326 122.742 120.400 0.027 0.000 2.454 56 D HA 0.449 5.089 4.640 0.000 0.000 0.225 56 D C -0.808 175.491 176.300 -0.002 0.000 1.081 56 D CA -0.112 53.869 54.000 -0.031 0.000 0.864 56 D CB 1.415 42.174 40.800 -0.069 0.000 1.040 56 D HN 0.102 nan 8.370 nan 0.000 0.517 57 V N 2.376 122.264 119.914 -0.043 0.000 2.546 57 V HA 0.298 4.418 4.120 0.000 0.000 0.284 57 V C 0.608 176.661 176.094 -0.068 0.000 1.050 57 V CA -0.338 61.943 62.300 -0.032 0.000 0.981 57 V CB 1.641 33.408 31.823 -0.093 0.000 0.990 57 V HN 0.504 nan 8.190 nan 0.000 0.474 58 T N 6.776 121.314 114.554 -0.027 0.000 2.853 58 T HA 0.359 4.709 4.350 0.000 0.000 0.317 58 T C -2.362 172.340 174.700 0.004 0.000 1.059 58 T CA -0.900 61.184 62.100 -0.027 0.000 0.954 58 T CB 1.009 69.869 68.868 -0.013 0.000 0.994 58 T HN 0.481 nan 8.240 nan 0.000 0.479 59 P HA 0.307 nan 4.420 nan 0.000 0.270 59 P C -0.545 176.811 177.300 0.094 0.000 1.223 59 P CA -0.442 62.735 63.100 0.129 0.000 0.785 59 P CB 0.458 32.328 31.700 0.284 0.000 0.923 60 A N 2.214 125.085 122.820 0.085 0.000 2.388 60 A HA 0.216 4.536 4.320 0.000 0.000 0.257 60 A C 0.150 177.714 177.584 -0.034 0.000 1.095 60 A CA -0.272 51.768 52.037 0.006 0.000 0.791 60 A CB -0.303 18.678 19.000 -0.032 0.000 1.029 60 A HN 0.461 nan 8.150 nan 0.000 0.489 61 N N 1.150 119.827 118.700 -0.038 0.000 2.602 61 N HA 0.354 5.094 4.740 0.000 0.000 0.238 61 N C -1.198 174.255 175.510 -0.096 0.000 1.084 61 N CA 0.159 53.184 53.050 -0.041 0.000 0.952 61 N CB 1.074 39.557 38.487 -0.008 0.000 1.244 61 N HN 0.432 nan 8.380 nan 0.000 0.512 62 V N 0.963 120.760 119.914 -0.195 0.000 2.668 62 V HA 0.690 4.810 4.120 0.000 0.000 0.304 62 V C 0.731 176.690 176.094 -0.224 0.000 1.071 62 V CA 0.192 62.339 62.300 -0.256 0.000 0.894 62 V CB 0.970 32.510 31.823 -0.472 0.000 1.008 62 V HN 0.797 nan 8.190 nan 0.000 0.425 63 G N 6.317 115.067 108.800 -0.083 0.000 2.582 63 G HA2 -0.273 3.687 3.960 0.000 0.000 0.300 63 G HA3 -0.273 3.687 3.960 0.000 0.000 0.300 63 G C -0.016 174.872 174.900 -0.020 0.000 1.300 63 G CA 0.586 45.665 45.100 -0.035 0.000 0.959 63 G HN 1.239 nan 8.290 nan 0.000 0.548 64 I N 0.636 121.217 120.570 0.018 0.000 2.325 64 I HA 0.350 4.520 4.170 0.000 0.000 0.291 64 I C 0.442 176.593 176.117 0.056 0.000 1.019 64 I CA -0.623 60.688 61.300 0.019 0.000 1.302 64 I CB 1.448 39.449 38.000 0.002 0.000 1.401 64 I HN 0.288 nan 8.210 nan 0.000 0.485 65 V N 7.755 127.675 119.914 0.010 0.000 2.432 65 V HA 0.185 4.305 4.120 0.000 0.000 0.275 65 V C 0.901 176.932 176.094 -0.105 0.000 1.043 65 V CA -0.349 61.922 62.300 -0.047 0.000 0.925 65 V CB 1.196 32.953 31.823 -0.109 0.000 0.985 65 V HN 0.751 nan 8.190 nan 0.000 0.466 66 K N 2.878 123.215 120.400 -0.104 0.000 2.276 66 K HA 0.455 4.775 4.320 0.000 0.000 0.198 66 K C 0.810 177.309 176.600 -0.168 0.000 1.052 66 K CA 0.723 56.986 56.287 -0.040 0.000 0.984 66 K CB 0.738 33.300 32.500 0.104 0.000 0.836 66 K HN 0.914 nan 8.250 nan 0.000 0.490 67 G N 0.142 108.616 108.800 -0.543 0.000 2.315 67 G HA2 0.353 4.313 3.960 0.000 0.000 0.294 67 G HA3 0.353 4.313 3.960 0.000 0.000 0.294 67 G C -1.973 172.046 174.900 -1.469 0.000 1.300 67 G CA -1.020 43.404 45.100 -1.128 0.000 0.843 67 G HN -0.006 nan 8.290 nan 0.000 0.527 68 F N -0.508 118.855 119.950 -0.978 0.000 2.547 68 F HA 0.671 5.198 4.527 0.000 0.000 0.316 68 F C -0.220 175.458 175.800 -0.203 0.000 1.121 68 F CA -0.846 56.921 58.000 -0.388 0.000 0.911 68 F CB 2.361 41.233 39.000 -0.214 0.000 1.179 68 F HN 0.420 nan 8.300 nan 0.000 0.443 69 L N 4.387 125.873 121.223 0.438 0.000 2.272 69 L HA 0.720 5.060 4.340 0.000 0.000 0.289 69 L C -1.050 176.158 176.870 0.564 0.000 1.032 69 L CA -0.516 54.715 54.840 0.652 0.000 0.810 69 L CB 1.151 43.634 42.059 0.706 0.000 1.205 69 L HN 0.407 nan 8.230 nan 0.000 0.422 70 V N 5.620 125.829 119.914 0.491 0.000 2.357 70 V HA 0.396 4.516 4.120 0.000 0.000 0.284 70 V C 0.048 176.306 176.094 0.273 0.000 1.018 70 V CA -0.820 61.702 62.300 0.370 0.000 0.841 70 V CB 1.178 33.157 31.823 0.259 0.000 0.991 70 V HN 0.724 nan 8.190 nan 0.000 0.437 71 K N 4.258 124.730 120.400 0.120 0.000 2.201 71 K HA 0.685 5.005 4.320 0.000 0.000 0.278 71 K C -1.347 175.216 176.600 -0.062 0.000 1.027 71 K CA -0.352 55.714 56.287 -0.369 0.000 0.909 71 K CB 1.520 33.877 32.500 -0.240 0.000 1.062 71 K HN 0.496 nan 8.250 nan 0.000 0.465 72 V N 3.661 123.520 119.914 -0.092 0.000 2.577 72 V HA 0.335 4.455 4.120 0.000 0.000 0.303 72 V C -0.322 175.783 176.094 0.017 0.000 1.042 72 V CA -0.814 61.544 62.300 0.096 0.000 0.872 72 V CB 1.670 33.679 31.823 0.311 0.000 0.998 72 V HN 1.025 nan 8.190 nan 0.000 0.423 73 T N 1.413 115.964 114.554 -0.005 0.000 2.924 73 T HA 0.975 5.325 4.350 0.000 0.000 0.291 73 T C -0.477 174.218 174.700 -0.008 0.000 1.045 73 T CA -0.450 61.650 62.100 0.001 0.000 1.015 73 T CB 2.359 71.218 68.868 -0.014 0.000 1.103 73 T HN 1.427 nan 8.240 nan 0.000 0.496 74 A N 0.430 123.283 122.820 0.055 0.000 2.612 74 A HA 0.905 5.225 4.320 0.000 0.000 0.293 74 A C -1.087 176.575 177.584 0.130 0.000 1.075 74 A CA -0.740 51.359 52.037 0.104 0.000 0.680 74 A CB 1.140 20.309 19.000 0.282 0.000 1.279 74 A HN 1.731 nan 8.150 nan 0.000 0.411 75 A N 1.026 123.932 122.820 0.142 0.000 2.330 75 A HA 0.796 5.116 4.320 0.000 0.000 0.313 75 A C -0.908 176.749 177.584 0.121 0.000 1.124 75 A CA -0.293 51.801 52.037 0.095 0.000 0.774 75 A CB 0.520 19.546 19.000 0.044 0.000 1.198 75 A HN 0.791 nan 8.150 nan 0.000 0.465 76 I N 1.593 122.183 120.570 0.033 0.000 2.545 76 I HA 0.427 4.597 4.170 0.000 0.000 0.292 76 I C -0.341 175.695 176.117 -0.136 0.000 1.040 76 I CA -0.310 60.950 61.300 -0.066 0.000 1.068 76 I CB 2.732 40.665 38.000 -0.113 0.000 1.251 76 I HN 0.574 nan 8.210 nan 0.000 0.424 77 T N 3.997 118.450 114.554 -0.169 0.000 2.807 77 T HA 0.270 4.620 4.350 0.000 0.000 0.279 77 T C -0.390 174.156 174.700 -0.257 0.000 0.993 77 T CA -0.596 61.401 62.100 -0.172 0.000 0.970 77 T CB 1.143 69.950 68.868 -0.102 0.000 0.950 77 T HN 0.420 nan 8.240 nan 0.000 0.441 78 N N 2.802 121.362 118.700 -0.234 0.000 2.485 78 N HA 0.186 4.926 4.740 0.000 0.000 0.243 78 N C -0.033 175.397 175.510 -0.134 0.000 0.987 78 N CA -0.519 52.390 53.050 -0.236 0.000 0.940 78 N CB 0.401 38.753 38.487 -0.224 0.000 1.122 78 N HN 0.367 nan 8.380 nan 0.000 0.509 79 N N 1.545 120.174 118.700 -0.118 0.000 2.276 79 N HA -0.037 4.703 4.740 0.000 0.000 0.212 79 N C -0.339 175.141 175.510 -0.050 0.000 1.127 79 N CA -0.117 52.887 53.050 -0.076 0.000 0.834 79 N CB -0.196 38.243 38.487 -0.079 0.000 1.014 79 N HN 0.653 nan 8.380 nan 0.000 0.491 80 H N 0.289 119.294 119.070 -0.109 0.000 2.790 80 H HA 0.210 4.766 4.556 0.000 0.000 0.358 80 H C 1.319 176.609 175.328 -0.063 0.000 1.103 80 H CA 0.355 56.354 56.048 -0.082 0.000 1.426 80 H CB 1.112 30.824 29.762 -0.084 0.000 1.424 80 H HN 0.134 nan 8.280 nan 0.000 0.599 81 A N 2.557 125.169 122.820 -0.347 0.000 1.969 81 A HA -0.126 4.194 4.320 0.000 0.000 0.218 81 A C 1.859 179.459 177.584 0.027 0.000 1.169 81 A CA 2.175 54.125 52.037 -0.145 0.000 0.635 81 A CB -0.461 18.417 19.000 -0.204 0.000 0.810 81 A HN 0.888 nan 8.150 nan 0.000 0.445 82 T N -5.173 109.528 114.554 0.246 0.000 3.100 82 T HA 0.178 4.528 4.350 0.000 0.000 0.255 82 T C 0.162 174.942 174.700 0.134 0.000 0.893 82 T CA -0.260 61.943 62.100 0.172 0.000 0.882 82 T CB 0.115 69.055 68.868 0.119 0.000 1.266 82 T HN 0.201 nan 8.240 nan 0.000 0.528 83 E N 1.760 122.043 120.200 0.138 0.000 2.242 83 E HA 0.745 5.095 4.350 0.000 0.000 0.275 83 E C -0.182 176.327 176.600 -0.153 0.000 1.002 83 E CA -0.426 55.878 56.400 -0.159 0.000 0.841 83 E CB 1.927 31.347 29.700 -0.466 0.000 1.109 83 E HN 0.537 nan 8.360 nan 0.000 0.394 84 A N 1.693 124.446 122.820 -0.111 0.000 2.239 84 A HA 0.685 5.005 4.320 0.000 0.000 0.303 84 A C -0.101 177.428 177.584 -0.090 0.000 1.114 84 A CA -0.539 51.444 52.037 -0.089 0.000 0.871 84 A CB 0.736 19.707 19.000 -0.049 0.000 1.201 84 A HN 0.404 nan 8.150 nan 0.000 0.506 85 V N -4.069 115.809 119.914 -0.059 0.000 3.078 85 V HA 0.938 5.058 4.120 0.000 0.000 0.311 85 V C -0.230 175.949 176.094 0.142 0.000 1.138 85 V CA -0.329 61.986 62.300 0.026 0.000 1.007 85 V CB 1.103 32.941 31.823 0.025 0.000 1.045 85 V HN 1.867 nan 8.190 nan 0.000 0.432 86 A N 2.698 125.655 122.820 0.228 0.000 2.413 86 A HA 0.858 5.178 4.320 0.000 0.000 0.307 86 A C -0.565 177.141 177.584 0.205 0.000 1.087 86 A CA -0.979 51.202 52.037 0.240 0.000 0.750 86 A CB 1.467 20.525 19.000 0.098 0.000 1.296 86 A HN 1.084 nan 8.150 nan 0.000 0.423 87 L N 1.819 123.062 121.223 0.033 0.000 2.514 87 L HA 0.157 4.497 4.340 0.000 0.000 0.280 87 L C 1.494 178.267 176.870 -0.161 0.000 1.223 87 L CA 0.096 54.757 54.840 -0.299 0.000 0.864 87 L CB 0.520 42.434 42.059 -0.242 0.000 1.118 87 L HN 0.996 nan 8.230 nan 0.000 0.494 88 T N -2.012 112.417 114.554 -0.209 0.000 2.770 88 T HA 0.087 4.437 4.350 0.000 0.000 0.281 88 T C 0.740 175.356 174.700 -0.141 0.000 0.981 88 T CA -0.785 61.209 62.100 -0.178 0.000 0.955 88 T CB 0.776 69.504 68.868 -0.233 0.000 1.060 88 T HN 0.505 nan 8.240 nan 0.000 0.531 89 D N -0.248 120.040 120.400 -0.187 0.000 2.178 89 D HA -0.010 4.630 4.640 0.000 0.000 0.201 89 D C 1.523 177.970 176.300 0.245 0.000 0.980 89 D CA 1.038 55.021 54.000 -0.028 0.000 0.842 89 D CB -0.218 40.517 40.800 -0.107 0.000 0.948 89 D HN 0.468 nan 8.370 nan 0.000 0.472 90 F N 0.185 120.071 119.950 -0.107 0.000 2.473 90 F HA 0.241 4.768 4.527 0.000 0.000 0.294 90 F C 2.200 177.951 175.800 -0.081 0.000 1.103 90 F CA 0.446 58.420 58.000 -0.044 0.000 1.442 90 F CB -0.941 38.009 39.000 -0.083 0.000 1.097 90 F HN -0.018 nan 8.300 nan 0.000 0.547 91 G N 2.637 111.463 108.800 0.043 0.000 2.685 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.329 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.329 91 G C -1.109 173.765 174.900 -0.043 0.000 1.271 91 G CA 0.572 45.614 45.100 -0.097 0.000 1.003 91 G HN 0.208 nan 8.290 nan 0.000 0.549 92 P HA 0.036 nan 4.420 nan 0.000 0.225 92 P C 1.673 178.982 177.300 0.015 0.000 1.148 92 P CA 2.378 65.484 63.100 0.009 0.000 0.779 92 P CB -0.389 31.308 31.700 -0.004 0.000 0.780 93 A N 0.149 122.935 122.820 -0.057 0.000 2.121 93 A HA -0.115 4.205 4.320 0.000 0.000 0.218 93 A C 1.877 179.593 177.584 0.219 0.000 1.154 93 A CA 1.111 53.113 52.037 -0.059 0.000 0.679 93 A CB -1.040 17.817 19.000 -0.238 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 N N -0.354 118.472 118.700 0.211 0.000 2.314 94 N HA 0.175 4.915 4.740 0.000 0.000 0.200 94 N C 1.104 176.755 175.510 0.234 0.000 1.135 94 N CA 0.098 53.295 53.050 0.245 0.000 0.835 94 N CB 0.029 38.644 38.487 0.214 0.000 0.989 94 N HN 0.483 nan 8.380 nan 0.000 0.478 95 L N -0.306 121.087 121.223 0.284 0.000 2.141 95 L HA -0.011 4.329 4.340 0.000 0.000 0.209 95 L C 0.332 177.379 176.870 0.295 0.000 1.094 95 L CA 0.810 55.848 54.840 0.329 0.000 0.763 95 L CB 0.187 42.461 42.059 0.358 0.000 0.908 95 L HN -0.115 nan 8.230 nan 0.000 0.437 96 V N 0.028 120.044 119.914 0.169 0.000 2.370 96 V HA 0.118 4.238 4.120 0.000 0.000 0.283 96 V C 0.566 176.566 176.094 -0.156 0.000 1.023 96 V CA -0.517 61.660 62.300 -0.206 0.000 0.857 96 V CB 1.666 33.063 31.823 -0.709 0.000 0.985 96 V HN 0.187 nan 8.190 nan 0.000 0.443 97 Q N 3.547 123.267 119.800 -0.135 0.000 2.123 97 Q HA 0.200 4.540 4.340 0.000 0.000 0.196 97 Q C 0.488 176.395 176.000 -0.155 0.000 0.958 97 Q CA 1.041 56.807 55.803 -0.063 0.000 0.841 97 Q CB 0.426 29.162 28.738 -0.003 0.000 0.915 97 Q HN 0.609 nan 8.270 nan 0.000 0.455 98 R N -0.882 119.475 120.500 -0.238 0.000 2.707 98 R HA 0.599 4.939 4.340 0.000 0.000 0.272 98 R C -1.577 174.529 176.300 -0.324 0.000 1.011 98 R CA -0.467 55.483 56.100 -0.251 0.000 0.893 98 R CB 2.595 32.797 30.300 -0.162 0.000 1.233 98 R HN -0.067 nan 8.270 nan 0.000 0.464 99 V N 3.704 123.436 119.914 -0.304 0.000 2.760 99 V HA 0.666 4.786 4.120 0.000 0.000 0.309 99 V C -1.678 174.280 176.094 -0.225 0.000 1.077 99 V CA -0.641 61.475 62.300 -0.307 0.000 0.910 99 V CB 1.936 33.540 31.823 -0.365 0.000 1.008 99 V HN 0.607 nan 8.190 nan 0.000 0.424 100 I N 7.084 127.540 120.570 -0.189 0.000 2.569 100 I HA 0.487 4.657 4.170 0.000 0.000 0.290 100 I C -1.230 174.801 176.117 -0.144 0.000 1.088 100 I CA -0.428 60.764 61.300 -0.180 0.000 1.047 100 I CB 1.986 39.892 38.000 -0.157 0.000 1.237 100 I HN 0.688 nan 8.210 nan 0.000 0.421 101 Y N 6.045 126.157 120.300 -0.313 0.000 2.409 101 Y HA 0.715 5.265 4.550 0.000 0.000 0.343 101 Y C -1.739 173.988 175.900 -0.287 0.000 0.973 101 Y CA -0.854 57.101 58.100 -0.241 0.000 1.064 101 Y CB 1.367 39.696 38.460 -0.217 0.000 1.207 101 Y HN 0.464 nan 8.280 nan 0.000 0.452 102 Y N 4.105 123.857 120.300 -0.914 0.000 2.425 102 Y HA 0.307 4.857 4.550 0.000 0.000 0.344 102 Y C -0.251 175.087 175.900 -0.937 0.000 0.969 102 Y CA -1.179 56.566 58.100 -0.592 0.000 1.052 102 Y CB 1.311 39.581 38.460 -0.317 0.000 1.215 102 Y HN 0.713 nan 8.280 nan 0.000 0.451 103 D N 2.262 122.520 120.400 -0.236 0.000 2.478 103 D HA 0.251 4.891 4.640 0.000 0.000 0.269 103 D C -2.196 174.098 176.300 -0.010 0.000 1.232 103 D CA -2.234 51.722 54.000 -0.073 0.000 1.059 103 D CB 0.273 41.217 40.800 0.240 0.000 1.104 103 D HN 0.164 nan 8.370 nan 0.000 0.566 104 P HA -0.078 nan 4.420 nan 0.000 0.221 104 P C 0.066 177.383 177.300 0.028 0.000 1.145 104 P CA 1.084 64.199 63.100 0.026 0.000 0.795 104 P CB 0.096 31.823 31.700 0.046 0.000 0.775 105 D N -2.013 118.421 120.400 0.057 0.000 2.342 105 D HA 0.037 4.677 4.640 0.000 0.000 0.221 105 D C 0.372 176.704 176.300 0.053 0.000 1.101 105 D CA 0.081 54.112 54.000 0.052 0.000 0.837 105 D CB -0.672 40.169 40.800 0.069 0.000 0.938 105 D HN 0.003 nan 8.370 nan 0.000 0.508 106 N N 1.149 119.880 118.700 0.052 0.000 2.741 106 N HA -0.230 4.510 4.740 0.000 0.000 0.250 106 N C -0.317 175.306 175.510 0.188 0.000 1.115 106 N CA 0.459 53.553 53.050 0.073 0.000 0.724 106 N CB -0.889 37.589 38.487 -0.015 0.000 1.090 106 N HN 0.172 nan 8.380 nan 0.000 0.558 107 Q N 0.959 120.867 119.800 0.180 0.000 2.279 107 Q HA 0.324 4.664 4.340 0.000 0.000 0.256 107 Q C -0.104 176.020 176.000 0.207 0.000 0.937 107 Q CA -0.323 55.578 55.803 0.164 0.000 0.933 107 Q CB 0.746 29.553 28.738 0.115 0.000 1.189 107 Q HN 0.330 nan 8.270 nan 0.000 0.417 108 R N 3.804 124.351 120.500 0.078 0.000 2.390 108 R HA 0.211 4.551 4.340 0.000 0.000 0.291 108 R C -0.045 176.246 176.300 -0.014 0.000 1.070 108 R CA 0.061 56.075 56.100 -0.144 0.000 1.014 108 R CB 0.441 30.556 30.300 -0.309 0.000 1.007 108 R HN 0.869 nan 8.270 nan 0.000 0.466 109 H N 1.052 120.062 119.070 -0.101 0.000 4.661 109 H HA 0.160 4.716 4.556 0.000 0.000 0.141 109 H C 0.056 175.286 175.328 -0.163 0.000 1.436 109 H CA -0.502 55.511 56.048 -0.060 0.000 1.052 109 H CB 0.145 29.947 29.762 0.066 0.000 1.383 109 H HN 0.445 nan 8.280 nan 0.000 0.422 110 T N 1.847 116.388 114.554 -0.022 0.000 2.940 110 T HA 0.012 4.362 4.350 0.000 0.000 0.309 110 T C 0.252 174.862 174.700 -0.150 0.000 1.056 110 T CA 0.489 62.493 62.100 -0.160 0.000 1.137 110 T CB 0.366 69.099 68.868 -0.224 0.000 0.976 110 T HN 0.331 nan 8.240 nan 0.000 0.547 111 E N 2.232 122.347 120.200 -0.141 0.000 2.542 111 E HA 0.334 4.684 4.350 0.000 0.000 0.298 111 E C -1.054 175.484 176.600 -0.103 0.000 0.980 111 E CA -0.339 55.982 56.400 -0.132 0.000 0.792 111 E CB 1.448 31.081 29.700 -0.112 0.000 1.463 111 E HN 0.704 nan 8.360 nan 0.000 0.389 112 T N 0.706 115.170 114.554 -0.150 0.000 2.665 112 T HA 0.426 4.776 4.350 0.000 0.000 0.303 112 T C -0.874 173.668 174.700 -0.262 0.000 1.334 112 T CA -0.057 61.949 62.100 -0.158 0.000 1.011 112 T CB 0.933 69.763 68.868 -0.065 0.000 1.573 112 T HN 0.361 nan 8.240 nan 0.000 0.492 113 S N -0.027 115.436 115.700 -0.395 0.000 2.617 113 S HA 0.493 4.963 4.470 0.000 0.000 0.269 113 S C 1.632 175.936 174.600 -0.493 0.000 1.292 113 S CA 0.055 57.949 58.200 -0.510 0.000 1.010 113 S CB 0.881 63.525 63.200 -0.927 0.000 0.944 113 S HN 1.077 nan 8.310 nan 0.000 0.536 114 G N 1.164 109.751 108.800 -0.355 0.000 2.418 114 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 114 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 114 G C 1.328 176.209 174.900 -0.033 0.000 1.158 114 G CA 0.797 45.755 45.100 -0.237 0.000 0.771 114 G HN 0.959 nan 8.290 nan 0.000 0.545 115 W N 0.204 121.458 121.300 -0.076 0.000 2.388 115 W HA -0.045 4.615 4.660 0.000 0.000 0.294 115 W C 1.799 178.013 176.519 -0.508 0.000 1.212 115 W CA 0.879 57.980 57.345 -0.406 0.000 1.271 115 W CB -1.084 28.089 29.460 -0.477 0.000 1.126 115 W HN 0.428 nan 8.180 nan 0.000 0.535 116 H N 1.165 119.807 119.070 -0.713 0.000 2.357 116 H HA -0.174 4.382 4.556 0.000 0.000 0.301 116 H C 2.367 177.567 175.328 -0.213 0.000 1.082 116 H CA 1.742 57.521 56.048 -0.448 0.000 1.342 116 H CB -0.071 29.226 29.762 -0.775 0.000 1.389 116 H HN 0.115 nan 8.280 nan 0.000 0.511 117 L N 0.955 121.947 121.223 -0.386 0.000 2.042 117 L HA -0.198 4.142 4.340 0.000 0.000 0.210 117 L C 2.561 179.333 176.870 -0.164 0.000 1.076 117 L CA 2.387 57.037 54.840 -0.316 0.000 0.749 117 L CB -1.078 40.857 42.059 -0.207 0.000 0.893 117 L HN 0.362 nan 8.230 nan 0.000 0.432 118 H N -1.237 117.751 119.070 -0.137 0.000 2.353 118 H HA -0.192 4.364 4.556 0.000 0.000 0.300 118 H C 1.837 177.140 175.328 -0.041 0.000 1.090 118 H CA 2.221 58.182 56.048 -0.145 0.000 1.327 118 H CB -0.358 29.289 29.762 -0.192 0.000 1.383 118 H HN 0.347 nan 8.280 nan 0.000 0.508 119 F N -0.231 119.606 119.950 -0.188 0.000 2.216 119 F HA -0.109 4.418 4.527 0.000 0.000 0.300 119 F C 2.663 178.394 175.800 -0.114 0.000 1.085 119 F CA 0.888 58.822 58.000 -0.111 0.000 1.326 119 F CB -0.968 38.006 39.000 -0.044 0.000 1.027 119 F HN 0.102 nan 8.300 nan 0.000 0.497 120 V N 0.080 119.990 119.914 -0.007 0.000 2.427 120 V HA -0.271 3.849 4.120 0.000 0.000 0.248 120 V C 1.919 177.957 176.094 -0.094 0.000 1.051 120 V CA 1.830 64.108 62.300 -0.036 0.000 1.048 120 V CB -0.858 30.883 31.823 -0.137 0.000 0.666 120 V HN 0.361 nan 8.190 nan 0.000 0.456 121 N N -0.246 118.306 118.700 -0.245 0.000 2.104 121 N HA -0.188 4.552 4.740 0.000 0.000 0.190 121 N C 1.831 177.206 175.510 -0.224 0.000 1.024 121 N CA 1.816 54.595 53.050 -0.451 0.000 0.853 121 N CB -0.211 37.575 38.487 -1.168 0.000 1.008 121 N HN 0.418 nan 8.380 nan 0.000 0.424 122 T N 0.550 115.008 114.554 -0.161 0.000 2.737 122 T HA -0.083 4.267 4.350 0.000 0.000 0.265 122 T C 2.068 176.742 174.700 -0.043 0.000 1.038 122 T CA 1.174 63.256 62.100 -0.031 0.000 1.144 122 T CB -0.326 68.503 68.868 -0.064 0.000 0.866 122 T HN 0.331 nan 8.240 nan 0.000 0.434 123 A N 1.933 124.736 122.820 -0.029 0.000 1.908 123 A HA -0.147 4.173 4.320 0.000 0.000 0.218 123 A C 2.259 179.838 177.584 -0.008 0.000 1.181 123 A CA 1.378 53.362 52.037 -0.088 0.000 0.627 123 A CB -0.330 18.564 19.000 -0.176 0.000 0.818 123 A HN 0.309 nan 8.150 nan 0.000 0.445 124 K N -0.618 119.782 120.400 -0.001 0.000 2.217 124 K HA -0.132 4.188 4.320 0.000 0.000 0.202 124 K C 2.115 178.700 176.600 -0.024 0.000 1.051 124 K CA 1.366 57.642 56.287 -0.019 0.000 0.952 124 K CB -0.169 32.292 32.500 -0.065 0.000 0.736 124 K HN 0.768 nan 8.250 nan 0.000 0.453 125 Q N -0.001 119.803 119.800 0.007 0.000 2.187 125 Q HA -0.064 4.276 4.340 0.000 0.000 0.199 125 Q C 0.673 176.663 176.000 -0.017 0.000 0.957 125 Q CA 1.265 57.078 55.803 0.016 0.000 0.857 125 Q CB 0.287 29.087 28.738 0.103 0.000 0.929 125 Q HN 0.417 nan 8.270 nan 0.000 0.453 126 G N -0.539 108.244 108.800 -0.027 0.000 2.141 126 G HA2 -0.145 3.815 3.960 0.000 0.000 0.231 126 G HA3 -0.145 3.815 3.960 0.000 0.000 0.231 126 G C -0.063 174.797 174.900 -0.067 0.000 0.984 126 G CA 0.172 45.247 45.100 -0.041 0.000 0.660 126 G HN 0.839 nan 8.290 nan 0.000 0.525 127 A N -1.286 121.492 122.820 -0.071 0.000 2.583 127 A HA 0.784 5.104 4.320 0.000 0.000 0.292 127 A C -3.151 174.400 177.584 -0.055 0.000 1.045 127 A CA -0.715 51.272 52.037 -0.083 0.000 0.672 127 A CB 0.702 19.663 19.000 -0.064 0.000 1.283 127 A HN 0.170 nan 8.150 nan 0.000 0.419 128 P HA 0.132 nan 4.420 nan 0.000 0.258 128 P C -0.336 177.029 177.300 0.109 0.000 1.172 128 P CA 0.511 63.629 63.100 0.029 0.000 0.762 128 P CB -0.139 31.579 31.700 0.031 0.000 0.764 129 F N 5.759 125.716 119.950 0.012 0.000 2.580 129 F HA -0.069 4.458 4.527 0.000 0.000 0.398 129 F C 1.176 176.998 175.800 0.037 0.000 1.023 129 F CA 0.379 58.395 58.000 0.027 0.000 1.188 129 F CB -0.439 38.601 39.000 0.068 0.000 1.005 129 F HN 0.273 nan 8.300 nan 0.000 0.546 130 L N 3.572 124.443 121.223 -0.588 0.000 3.976 130 L HA -0.327 4.013 4.340 0.000 0.000 0.418 130 L C 0.651 177.373 176.870 -0.247 0.000 1.177 130 L CA 0.546 55.056 54.840 -0.550 0.000 0.968 130 L CB -2.393 39.192 42.059 -0.790 0.000 1.933 130 L HN 0.722 nan 8.230 nan 0.000 0.976 131 S N -1.844 113.776 115.700 -0.135 0.000 2.645 131 S HA 0.522 4.992 4.470 0.000 0.000 0.266 131 S C 0.317 174.870 174.600 -0.079 0.000 1.258 131 S CA -0.053 58.106 58.200 -0.068 0.000 0.990 131 S CB 2.196 65.382 63.200 -0.023 0.000 0.967 131 S HN 0.272 nan 8.310 nan 0.000 0.556 132 S N 1.686 117.356 115.700 -0.050 0.000 2.474 132 S HA 0.453 4.923 4.470 0.000 0.000 0.321 132 S C -0.051 174.528 174.600 -0.034 0.000 1.080 132 S CA -1.022 57.151 58.200 -0.044 0.000 1.106 132 S CB -0.331 62.855 63.200 -0.023 0.000 0.984 132 S HN 0.781 nan 8.310 nan 0.000 0.464 133 M N 4.228 123.801 119.600 -0.046 0.000 2.243 133 M HA 0.539 5.019 4.480 0.000 0.000 0.341 133 M C -0.905 175.377 176.300 -0.030 0.000 1.130 133 M CA -0.410 54.865 55.300 -0.042 0.000 1.162 133 M CB 0.532 33.097 32.600 -0.059 0.000 1.497 133 M HN 0.252 nan 8.290 nan 0.000 0.456 134 V N 2.925 122.826 119.914 -0.021 0.000 2.439 134 V HA 0.564 4.684 4.120 0.000 0.000 0.282 134 V C 0.505 176.590 176.094 -0.016 0.000 1.039 134 V CA -0.144 62.150 62.300 -0.010 0.000 0.913 134 V CB 1.054 32.874 31.823 -0.004 0.000 0.983 134 V HN 1.106 nan 8.190 nan 0.000 0.460 135 T N -0.136 114.412 114.554 -0.010 0.000 2.838 135 T HA 0.357 4.707 4.350 0.000 0.000 0.292 135 T C 0.264 174.967 174.700 0.004 0.000 1.113 135 T CA -0.276 61.815 62.100 -0.015 0.000 1.008 135 T CB 1.922 70.767 68.868 -0.039 0.000 1.259 135 T HN 0.618 nan 8.240 nan 0.000 0.520 136 D N -0.136 120.265 120.400 0.003 0.000 2.328 136 D HA 0.084 4.724 4.640 0.000 0.000 0.226 136 D C 0.659 176.975 176.300 0.027 0.000 1.066 136 D CA -0.195 53.813 54.000 0.013 0.000 0.861 136 D CB -0.363 40.441 40.800 0.006 0.000 0.912 136 D HN 0.389 nan 8.370 nan 0.000 0.521 137 S N 1.827 117.552 115.700 0.042 0.000 2.525 137 S HA 0.088 4.558 4.470 0.000 0.000 0.285 137 S C -1.044 173.609 174.600 0.090 0.000 1.283 137 S CA -0.922 57.328 58.200 0.084 0.000 1.072 137 S CB 0.994 64.287 63.200 0.155 0.000 0.867 137 S HN 0.095 nan 8.310 nan 0.000 0.492 138 P HA 0.078 nan 4.420 nan 0.000 0.225 138 P C 0.135 177.452 177.300 0.028 0.000 1.156 138 P CA 0.287 63.410 63.100 0.039 0.000 0.787 138 P CB -0.020 31.695 31.700 0.025 0.000 0.802 139 I N 1.116 121.716 120.570 0.050 0.000 2.648 139 I HA -0.021 4.149 4.170 0.000 0.000 0.284 139 I C 1.328 177.389 176.117 -0.094 0.000 1.153 139 I CA 0.275 61.545 61.300 -0.051 0.000 1.426 139 I CB 0.243 38.207 38.000 -0.061 0.000 1.381 139 I HN -0.273 nan 8.210 nan 0.000 0.571 140 K N 6.508 126.797 120.400 -0.184 0.000 3.000 140 K HA 0.105 4.425 4.320 0.000 0.000 0.265 140 K C -0.793 175.712 176.600 -0.158 0.000 1.260 140 K CA -0.060 56.150 56.287 -0.128 0.000 1.209 140 K CB -0.497 31.948 32.500 -0.091 0.000 1.484 140 K HN 0.358 nan 8.250 nan 0.000 0.283 141 Y N 0.543 120.831 120.300 -0.019 0.000 2.281 141 Y HA 0.339 4.889 4.550 0.000 0.000 0.337 141 Y C 1.532 177.418 175.900 -0.022 0.000 1.304 141 Y CA 0.634 58.719 58.100 -0.024 0.000 1.465 141 Y CB 0.869 39.313 38.460 -0.027 0.000 1.350 141 Y HN 0.479 nan 8.280 nan 0.000 0.575 142 G N 0.110 109.005 108.800 0.159 0.000 2.302 142 G HA2 -0.051 3.909 3.960 0.000 0.000 0.264 142 G HA3 -0.051 3.909 3.960 0.000 0.000 0.264 142 G C -1.727 173.197 174.900 0.040 0.000 1.335 142 G CA -0.856 44.289 45.100 0.075 0.000 0.982 142 G HN 0.545 nan 8.290 nan 0.000 0.473 143 D N 0.512 120.926 120.400 0.023 0.000 2.470 143 D HA 0.438 5.078 4.640 0.000 0.000 0.226 143 D C 1.355 177.662 176.300 0.012 0.000 1.196 143 D CA 0.191 54.198 54.000 0.013 0.000 0.979 143 D CB 0.741 41.549 40.800 0.013 0.000 1.059 143 D HN 0.268 nan 8.370 nan 0.000 0.515 144 V N 3.155 123.075 119.914 0.009 0.000 2.672 144 V HA -0.020 4.100 4.120 0.000 0.000 0.242 144 V C 1.873 177.970 176.094 0.004 0.000 1.059 144 V CA 0.698 62.999 62.300 0.003 0.000 1.081 144 V CB -0.089 31.732 31.823 -0.004 0.000 0.752 144 V HN 0.554 nan 8.190 nan 0.000 0.472 145 M N -0.409 119.192 119.600 0.002 0.000 2.371 145 M HA 0.289 4.769 4.480 0.000 0.000 0.246 145 M C 0.372 176.685 176.300 0.023 0.000 1.103 145 M CA 0.101 55.405 55.300 0.008 0.000 1.010 145 M CB -0.640 31.956 32.600 -0.006 0.000 1.457 145 M HN 0.377 nan 8.290 nan 0.000 0.486 146 N N 1.206 119.919 118.700 0.021 0.000 2.705 146 N HA -0.142 4.598 4.740 0.000 0.000 0.255 146 N C 1.008 176.557 175.510 0.064 0.000 1.008 146 N CA 0.247 53.319 53.050 0.038 0.000 0.742 146 N CB -1.116 37.399 38.487 0.046 0.000 0.906 146 N HN 0.147 nan 8.380 nan 0.000 0.541 147 V N -0.211 119.724 119.914 0.036 0.000 2.261 147 V HA -0.104 4.016 4.120 0.000 0.000 0.246 147 V C 1.408 177.606 176.094 0.173 0.000 1.047 147 V CA 1.560 63.895 62.300 0.058 0.000 1.015 147 V CB 0.029 31.769 31.823 -0.138 0.000 0.642 147 V HN 0.404 nan 8.190 nan 0.000 0.446 148 I N 0.411 121.032 120.570 0.084 0.000 2.447 148 I HA 0.511 4.681 4.170 0.000 0.000 0.287 148 I C -1.110 175.041 176.117 0.057 0.000 1.023 148 I CA -0.323 61.035 61.300 0.096 0.000 1.083 148 I CB 1.804 39.842 38.000 0.062 0.000 1.245 148 I HN 0.252 nan 8.210 nan 0.000 0.434 149 D N 5.417 125.854 120.400 0.062 0.000 2.654 149 D HA 0.799 5.439 4.640 0.000 0.000 0.231 149 D C -1.702 174.638 176.300 0.068 0.000 1.239 149 D CA -0.345 53.689 54.000 0.057 0.000 0.790 149 D CB 2.316 43.152 40.800 0.059 0.000 1.480 149 D HN 0.711 nan 8.370 nan 0.000 0.442 150 A N 2.155 125.019 122.820 0.073 0.000 2.547 150 A HA 0.613 4.933 4.320 0.000 0.000 0.298 150 A C -2.877 174.784 177.584 0.129 0.000 1.062 150 A CA -1.130 50.975 52.037 0.113 0.000 0.748 150 A CB 1.497 20.548 19.000 0.085 0.000 1.288 150 A HN 0.418 nan 8.150 nan 0.000 0.396 151 P HA 0.266 nan 4.420 nan 0.000 0.268 151 P C 1.004 178.427 177.300 0.205 0.000 1.204 151 P CA 0.575 63.766 63.100 0.152 0.000 0.768 151 P CB 1.246 33.017 31.700 0.117 0.000 0.842 152 A N 3.591 126.490 122.820 0.132 0.000 1.978 152 A HA -0.040 4.280 4.320 0.000 0.000 0.220 152 A C 1.120 178.818 177.584 0.191 0.000 1.170 152 A CA 1.935 54.045 52.037 0.123 0.000 0.636 152 A CB -0.982 18.061 19.000 0.072 0.000 0.810 152 A HN 0.734 nan 8.150 nan 0.000 0.448 153 T N -3.795 110.863 114.554 0.173 0.000 2.883 153 T HA 0.679 5.029 4.350 0.000 0.000 0.301 153 T C -0.860 173.859 174.700 0.031 0.000 1.158 153 T CA -0.633 61.552 62.100 0.142 0.000 1.007 153 T CB 1.519 70.425 68.868 0.064 0.000 1.186 153 T HN 0.176 nan 8.240 nan 0.000 0.499 154 I N 1.707 122.217 120.570 -0.100 0.000 2.439 154 I HA 0.569 4.739 4.170 0.000 0.000 0.283 154 I C 0.605 176.637 176.117 -0.141 0.000 1.023 154 I CA -1.130 60.054 61.300 -0.194 0.000 1.100 154 I CB 1.445 39.191 38.000 -0.423 0.000 1.238 154 I HN 1.026 nan 8.210 nan 0.000 0.445 155 A N 4.688 127.455 122.820 -0.088 0.000 2.346 155 A HA 0.711 5.031 4.320 0.000 0.000 0.252 155 A C 0.637 178.180 177.584 -0.068 0.000 1.089 155 A CA -0.256 51.743 52.037 -0.063 0.000 0.797 155 A CB 0.456 19.433 19.000 -0.038 0.000 1.047 155 A HN 0.837 nan 8.150 nan 0.000 0.494 156 A N -0.081 122.715 122.820 -0.040 0.000 2.567 156 A HA 0.458 4.778 4.320 0.000 0.000 0.240 156 A C 1.611 179.177 177.584 -0.030 0.000 1.053 156 A CA 0.916 52.943 52.037 -0.016 0.000 0.755 156 A CB -1.001 18.020 19.000 0.035 0.000 0.978 156 A HN 2.753 nan 8.150 nan 0.000 0.507 157 G N 0.658 109.432 108.800 -0.043 0.000 2.176 157 G HA2 0.154 4.114 3.960 0.000 0.000 0.253 157 G HA3 0.154 4.114 3.960 0.000 0.000 0.253 157 G C 0.505 175.373 174.900 -0.055 0.000 0.979 157 G CA 0.613 45.685 45.100 -0.046 0.000 0.641 157 G HN 2.198 nan 8.290 nan 0.000 0.530 158 A N -0.613 122.165 122.820 -0.070 0.000 2.281 158 A HA 0.889 5.210 4.320 0.000 0.000 0.329 158 A C 0.152 177.680 177.584 -0.093 0.000 1.122 158 A CA 0.500 52.495 52.037 -0.071 0.000 0.850 158 A CB 1.273 20.233 19.000 -0.067 0.000 1.207 158 A HN 0.699 nan 8.150 nan 0.000 0.495 159 T N 0.575 115.085 114.554 -0.074 0.000 2.812 159 T HA 0.625 4.975 4.350 0.000 0.000 0.282 159 T C 0.159 174.824 174.700 -0.059 0.000 0.990 159 T CA 0.016 62.072 62.100 -0.073 0.000 0.960 159 T CB 1.528 70.369 68.868 -0.045 0.000 0.948 159 T HN 1.053 nan 8.240 nan 0.000 0.438 160 G N 1.880 110.638 108.800 -0.070 0.000 2.432 160 G HA2 0.658 4.618 3.960 0.000 0.000 0.331 160 G HA3 0.658 4.618 3.960 0.000 0.000 0.331 160 G C -0.959 173.955 174.900 0.023 0.000 1.170 160 G CA -0.609 44.476 45.100 -0.025 0.000 0.943 160 G HN 0.488 nan 8.290 nan 0.000 0.483 161 E N 0.248 120.478 120.200 0.050 0.000 2.183 161 E HA 0.559 4.909 4.350 0.000 0.000 0.271 161 E C -0.980 175.678 176.600 0.095 0.000 0.919 161 E CA -0.579 55.860 56.400 0.065 0.000 0.781 161 E CB 2.471 32.198 29.700 0.045 0.000 1.140 161 E HN 0.144 nan 8.360 nan 0.000 0.402 162 L N 1.108 122.398 121.223 0.111 0.000 2.370 162 L HA 0.525 4.865 4.340 0.000 0.000 0.266 162 L C -0.012 176.915 176.870 0.095 0.000 1.002 162 L CA -0.616 54.297 54.840 0.122 0.000 0.818 162 L CB 2.077 44.239 42.059 0.172 0.000 1.325 162 L HN 0.547 nan 8.230 nan 0.000 0.418 163 T N -0.209 114.396 114.554 0.086 0.000 2.916 163 T HA 0.840 5.190 4.350 0.000 0.000 0.298 163 T C -0.718 174.022 174.700 0.065 0.000 1.031 163 T CA -0.585 61.559 62.100 0.072 0.000 0.993 163 T CB 1.765 70.697 68.868 0.107 0.000 1.045 163 T HN 0.465 nan 8.240 nan 0.000 0.454 164 M N 2.531 122.137 119.600 0.010 0.000 2.470 164 M HA 0.713 5.193 4.480 0.000 0.000 0.285 164 M C -2.479 173.757 176.300 -0.108 0.000 1.213 164 M CA -0.834 54.448 55.300 -0.030 0.000 0.901 164 M CB 1.925 34.481 32.600 -0.073 0.000 1.718 164 M HN 0.776 nan 8.290 nan 0.000 0.469 165 Y N 2.545 122.804 120.300 -0.069 0.000 2.462 165 Y HA 0.707 5.257 4.550 0.000 0.000 0.346 165 Y C -1.561 174.373 175.900 0.056 0.000 0.976 165 Y CA -0.349 57.821 58.100 0.116 0.000 1.044 165 Y CB 2.102 40.690 38.460 0.212 0.000 1.230 165 Y HN 0.621 nan 8.280 nan 0.000 0.455 166 Y N 1.343 121.929 120.300 0.477 0.000 2.477 166 Y HA 0.266 4.816 4.550 0.000 0.000 0.347 166 Y C -0.951 175.167 175.900 0.364 0.000 0.981 166 Y CA -1.512 56.768 58.100 0.301 0.000 1.033 166 Y CB 1.949 40.469 38.460 0.100 0.000 1.245 166 Y HN 0.648 nan 8.280 nan 0.000 0.455 167 W N 5.251 126.639 121.300 0.147 0.000 2.329 167 W HA 0.656 5.316 4.660 0.000 0.000 0.312 167 W C -1.846 174.697 176.519 0.039 0.000 1.054 167 W CA -1.013 56.407 57.345 0.125 0.000 1.245 167 W CB 1.402 30.892 29.460 0.050 0.000 1.255 167 W HN 0.305 nan 8.180 nan 0.000 0.436 168 V N 9.445 129.075 119.914 -0.473 0.000 2.334 168 V HA 0.185 4.305 4.120 0.000 0.000 0.267 168 V C -1.597 173.994 176.094 -0.838 0.000 1.040 168 V CA -1.559 60.464 62.300 -0.462 0.000 0.866 168 V CB 0.890 32.575 31.823 -0.231 0.000 1.019 168 V HN 0.367 nan 8.190 nan 0.000 0.468 169 P HA 0.392 nan 4.420 nan 0.000 0.282 169 P C 0.046 177.219 177.300 -0.212 0.000 1.249 169 P CA -0.303 62.597 63.100 -0.334 0.000 0.806 169 P CB 2.502 34.325 31.700 0.206 0.000 0.984 170 L N 1.334 122.481 121.223 -0.127 0.000 2.675 170 L HA 0.326 4.666 4.340 0.000 0.000 0.178 170 L C 1.370 178.364 176.870 0.205 0.000 1.135 170 L CA 0.103 54.892 54.840 -0.084 0.000 0.855 170 L CB -0.791 41.093 42.059 -0.292 0.000 1.235 170 L HN 0.323 nan 8.230 nan 0.000 0.499 171 A N -0.918 121.996 122.820 0.158 0.000 2.407 171 A HA -0.008 4.312 4.320 0.000 0.000 0.248 171 A C 0.516 178.266 177.584 0.277 0.000 1.082 171 A CA 0.016 52.171 52.037 0.197 0.000 0.785 171 A CB -0.005 19.073 19.000 0.129 0.000 1.020 171 A HN 0.357 nan 8.150 nan 0.000 0.489 172 Y N 2.261 122.564 120.300 0.006 0.000 2.200 172 Y HA -0.010 4.540 4.550 0.000 0.000 0.290 172 Y C 1.273 177.141 175.900 -0.053 0.000 1.137 172 Y CA 1.726 59.662 58.100 -0.274 0.000 1.163 172 Y CB 0.008 38.324 38.460 -0.239 0.000 0.988 172 Y HN 0.876 nan 8.280 nan 0.000 0.518 173 S N -2.128 113.547 115.700 -0.043 0.000 2.790 173 S HA 0.250 4.720 4.470 0.000 0.000 0.292 173 S C 0.492 175.075 174.600 -0.028 0.000 1.197 173 S CA -0.299 57.832 58.200 -0.116 0.000 0.851 173 S CB 1.261 64.370 63.200 -0.152 0.000 1.217 173 S HN 0.035 nan 8.310 nan 0.000 0.526 174 E N 0.660 120.814 120.200 -0.077 0.000 2.204 174 E HA -0.012 4.338 4.350 0.000 0.000 0.194 174 E C 1.589 178.164 176.600 -0.042 0.000 0.989 174 E CA 2.205 58.561 56.400 -0.073 0.000 0.824 174 E CB -0.325 29.303 29.700 -0.120 0.000 0.756 174 E HN 0.791 nan 8.360 nan 0.000 0.477 175 T N -3.215 111.326 114.554 -0.021 0.000 2.985 175 T HA 0.111 4.461 4.350 0.000 0.000 0.254 175 T C 0.264 174.976 174.700 0.021 0.000 1.021 175 T CA -0.084 62.012 62.100 -0.006 0.000 0.957 175 T CB 0.175 69.038 68.868 -0.007 0.000 1.047 175 T HN -0.057 nan 8.240 nan 0.000 0.511 176 D N 1.238 121.673 120.400 0.058 0.000 2.441 176 D HA 0.309 4.949 4.640 0.000 0.000 0.231 176 D C 0.647 176.990 176.300 0.072 0.000 1.073 176 D CA -0.718 53.331 54.000 0.080 0.000 0.850 176 D CB 0.955 41.869 40.800 0.190 0.000 1.062 176 D HN 0.205 nan 8.370 nan 0.000 0.524 177 L N 2.547 123.784 121.223 0.023 0.000 2.645 177 L HA 0.078 4.418 4.340 0.000 0.000 0.235 177 L C 0.752 177.620 176.870 -0.002 0.000 1.150 177 L CA 0.195 55.047 54.840 0.020 0.000 0.911 177 L CB -0.387 41.674 42.059 0.004 0.000 1.077 177 L HN 0.264 nan 8.230 nan 0.000 0.438 178 T N 0.762 115.281 114.554 -0.057 0.000 2.871 178 T HA 0.246 4.596 4.350 0.000 0.000 0.296 178 T C 1.241 175.921 174.700 -0.034 0.000 0.998 178 T CA 1.012 62.998 62.100 -0.189 0.000 1.162 178 T CB 0.904 69.438 68.868 -0.556 0.000 0.947 178 T HN 0.622 nan 8.240 nan 0.000 0.536 179 G N 2.055 110.863 108.800 0.013 0.000 2.194 179 G HA2 -0.087 3.873 3.960 0.000 0.000 0.236 179 G HA3 -0.087 3.873 3.960 0.000 0.000 0.236 179 G C 0.366 175.372 174.900 0.177 0.000 0.987 179 G CA -0.047 45.164 45.100 0.185 0.000 0.635 179 G HN 1.147 nan 8.290 nan 0.000 0.520 180 A N -0.493 122.386 122.820 0.099 0.000 2.386 180 A HA 0.653 4.973 4.320 0.000 0.000 0.246 180 A C 0.393 178.018 177.584 0.067 0.000 1.089 180 A CA 0.786 52.857 52.037 0.056 0.000 0.790 180 A CB 0.861 19.881 19.000 0.034 0.000 1.042 180 A HN 1.207 nan 8.150 nan 0.000 0.497 181 V N 1.614 121.546 119.914 0.029 0.000 2.487 181 V HA 0.318 4.438 4.120 0.000 0.000 0.298 181 V C -0.574 175.550 176.094 0.050 0.000 1.028 181 V CA -0.504 61.834 62.300 0.065 0.000 0.860 181 V CB 1.411 33.273 31.823 0.065 0.000 0.991 181 V HN 0.778 nan 8.190 nan 0.000 0.427 182 L N 5.398 126.658 121.223 0.061 0.000 2.283 182 L HA 0.706 5.046 4.340 0.000 0.000 0.287 182 L C 0.497 177.398 176.870 0.051 0.000 1.073 182 L CA 0.153 55.018 54.840 0.042 0.000 0.822 182 L CB 0.740 42.828 42.059 0.048 0.000 1.186 182 L HN 0.740 nan 8.230 nan 0.000 0.436 183 A N 5.051 127.890 122.820 0.032 0.000 2.786 183 A HA 0.395 4.715 4.320 0.000 0.000 0.346 183 A C 0.212 177.805 177.584 0.016 0.000 1.265 183 A CA -0.360 51.696 52.037 0.032 0.000 0.858 183 A CB -0.588 18.432 19.000 0.034 0.000 1.118 183 A HN 0.901 nan 8.150 nan 0.000 0.482 184 N N 0.451 119.174 118.700 0.040 0.000 2.299 184 N HA 0.180 4.920 4.740 0.000 0.000 0.246 184 N C -0.926 174.617 175.510 0.056 0.000 1.254 184 N CA -0.271 52.810 53.050 0.053 0.000 0.879 184 N CB 1.127 39.675 38.487 0.102 0.000 1.214 184 N HN 0.122 nan 8.380 nan 0.000 0.510 185 V N 2.435 122.374 119.914 0.042 0.000 2.270 185 V HA 0.247 4.367 4.120 0.000 0.000 0.263 185 V C -1.337 174.771 176.094 0.023 0.000 1.066 185 V CA -1.382 60.939 62.300 0.035 0.000 0.857 185 V CB 1.064 32.907 31.823 0.034 0.000 1.099 185 V HN 0.034 nan 8.190 nan 0.000 0.476 186 P HA -0.243 nan 4.420 nan 0.000 0.222 186 P C 1.170 178.475 177.300 0.007 0.000 1.154 186 P CA 1.638 64.746 63.100 0.013 0.000 0.874 186 P CB 0.214 31.923 31.700 0.015 0.000 0.787 187 Q N -2.144 117.660 119.800 0.006 0.000 2.247 187 Q HA 0.182 4.522 4.340 0.000 0.000 0.211 187 Q C -0.145 175.852 176.000 -0.005 0.000 0.861 187 Q CA 0.057 55.860 55.803 -0.000 0.000 0.949 187 Q CB 0.503 29.240 28.738 -0.001 0.000 1.115 187 Q HN 0.098 nan 8.270 nan 0.000 0.507 188 S N 2.315 118.014 115.700 -0.001 0.000 2.520 188 S HA 0.217 4.687 4.470 0.000 0.000 0.324 188 S C -0.407 174.188 174.600 -0.008 0.000 1.069 188 S CA -0.721 57.475 58.200 -0.005 0.000 1.121 188 S CB 0.483 63.687 63.200 0.006 0.000 0.971 188 S HN 0.183 nan 8.310 nan 0.000 0.463 189 K N 2.809 123.194 120.400 -0.025 0.000 2.118 189 K HA 0.408 4.728 4.320 0.000 0.000 0.264 189 K C -0.382 176.186 176.600 -0.053 0.000 1.000 189 K CA -0.768 55.501 56.287 -0.031 0.000 0.929 189 K CB 0.979 33.455 32.500 -0.041 0.000 1.021 189 K HN 0.432 nan 8.250 nan 0.000 0.463 190 Q N 1.041 120.814 119.800 -0.045 0.000 2.199 190 Q HA 0.365 4.705 4.340 0.000 0.000 0.232 190 Q C -0.652 175.253 176.000 -0.158 0.000 0.969 190 Q CA -0.755 54.982 55.803 -0.110 0.000 0.925 190 Q CB 1.342 30.091 28.738 0.018 0.000 1.198 190 Q HN 0.441 nan 8.270 nan 0.000 0.494 191 R N 0.865 121.198 120.500 -0.278 0.000 2.515 191 R HA 0.401 4.741 4.340 0.000 0.000 0.291 191 R C -1.743 174.424 176.300 -0.220 0.000 1.046 191 R CA -0.772 55.209 56.100 -0.197 0.000 0.914 191 R CB 1.328 31.537 30.300 -0.152 0.000 1.191 191 R HN 0.356 nan 8.270 nan 0.000 0.435 192 L N 3.514 124.620 121.223 -0.194 0.000 2.324 192 L HA 0.397 4.737 4.340 0.000 0.000 0.274 192 L C -0.702 176.058 176.870 -0.184 0.000 1.012 192 L CA -0.223 54.488 54.840 -0.216 0.000 0.859 192 L CB 1.039 42.834 42.059 -0.439 0.000 1.224 192 L HN 0.426 nan 8.230 nan 0.000 0.429 193 K N 5.625 125.945 120.400 -0.135 0.000 2.227 193 K HA 0.544 4.864 4.320 0.000 0.000 0.280 193 K C -1.463 175.003 176.600 -0.223 0.000 1.041 193 K CA -0.494 55.713 56.287 -0.133 0.000 0.905 193 K CB 0.665 33.129 32.500 -0.060 0.000 1.068 193 K HN 0.687 nan 8.250 nan 0.000 0.470 194 L N 4.536 125.599 121.223 -0.266 0.000 2.325 194 L HA 0.364 4.704 4.340 0.000 0.000 0.281 194 L C -0.490 176.127 176.870 -0.422 0.000 1.004 194 L CA -0.600 53.952 54.840 -0.482 0.000 0.823 194 L CB 1.797 43.437 42.059 -0.698 0.000 1.236 194 L HN 0.609 nan 8.230 nan 0.000 0.415 195 E N 3.793 123.728 120.200 -0.441 0.000 2.114 195 E HA 0.390 4.740 4.350 0.000 0.000 0.266 195 E C -1.104 175.317 176.600 -0.299 0.000 0.896 195 E CA -0.465 55.792 56.400 -0.239 0.000 0.750 195 E CB 1.434 31.046 29.700 -0.147 0.000 1.121 195 E HN 0.256 nan 8.360 nan 0.000 0.413 196 F N 1.306 121.277 119.950 0.036 0.000 2.370 196 F HA 0.403 4.930 4.527 0.000 0.000 0.319 196 F C 1.111 176.932 175.800 0.036 0.000 1.129 196 F CA -0.732 57.302 58.000 0.057 0.000 1.109 196 F CB 0.651 39.761 39.000 0.184 0.000 1.262 196 F HN 0.396 nan 8.300 nan 0.000 0.534 197 A N 1.660 124.619 122.820 0.232 0.000 2.406 197 A HA 0.437 4.757 4.320 0.000 0.000 0.243 197 A C -0.255 177.377 177.584 0.079 0.000 1.082 197 A CA -0.263 51.871 52.037 0.163 0.000 0.786 197 A CB -0.087 19.063 19.000 0.249 0.000 1.029 197 A HN 0.857 nan 8.150 nan 0.000 0.495 198 N N -0.633 118.184 118.700 0.194 0.000 3.102 198 N HA 0.234 4.974 4.740 0.000 0.000 0.299 198 N C -0.043 175.716 175.510 0.416 0.000 1.482 198 N CA -0.821 52.377 53.050 0.248 0.000 0.785 198 N CB 0.102 38.701 38.487 0.186 0.000 1.680 198 N HN 0.293 nan 8.380 nan 0.000 0.594 199 N N -0.292 118.681 118.700 0.454 0.000 2.272 199 N HA -0.166 4.574 4.740 0.000 0.000 0.185 199 N C 0.888 176.582 175.510 0.306 0.000 1.014 199 N CA 1.089 54.419 53.050 0.468 0.000 0.870 199 N CB -0.606 38.141 38.487 0.433 0.000 0.975 199 N HN 0.682 nan 8.380 nan 0.000 0.433 200 N N 0.299 119.125 118.700 0.211 0.000 2.135 200 N HA -0.106 4.634 4.740 0.000 0.000 0.186 200 N C 1.696 177.268 175.510 0.103 0.000 1.027 200 N CA 2.057 55.199 53.050 0.154 0.000 0.849 200 N CB -0.418 38.144 38.487 0.124 0.000 1.002 200 N HN 0.313 nan 8.380 nan 0.000 0.425 201 T N -2.837 111.768 114.554 0.085 0.000 2.942 201 T HA 0.161 4.511 4.350 0.000 0.000 0.265 201 T C 1.854 176.531 174.700 -0.038 0.000 1.062 201 T CA 0.931 63.062 62.100 0.052 0.000 1.139 201 T CB -0.523 68.396 68.868 0.085 0.000 0.883 201 T HN 0.209 nan 8.240 nan 0.000 0.468 202 A N 0.582 123.283 122.820 -0.198 0.000 2.067 202 A HA 0.407 4.727 4.320 0.000 0.000 0.217 202 A C 0.272 177.410 177.584 -0.743 0.000 1.156 202 A CA 0.121 51.825 52.037 -0.554 0.000 0.683 202 A CB -0.405 18.047 19.000 -0.913 0.000 0.808 202 A HN 0.526 nan 8.150 nan 0.000 0.455 203 F N -0.528 119.474 119.950 0.088 0.000 2.449 203 F HA 0.671 5.198 4.527 0.000 0.000 0.342 203 F C 0.269 176.100 175.800 0.052 0.000 1.127 203 F CA -1.487 56.550 58.000 0.062 0.000 0.975 203 F CB 1.423 40.441 39.000 0.029 0.000 1.146 203 F HN 0.082 nan 8.300 nan 0.000 0.444 204 A N 2.096 125.029 122.820 0.188 0.000 2.318 204 A HA 0.872 5.192 4.320 0.000 0.000 0.324 204 A C -0.145 177.496 177.584 0.094 0.000 1.170 204 A CA -0.565 51.537 52.037 0.109 0.000 0.810 204 A CB 0.647 19.678 19.000 0.052 0.000 1.198 204 A HN 0.943 nan 8.150 nan 0.000 0.484 205 A N 1.671 124.534 122.820 0.073 0.000 2.346 205 A HA 0.531 4.851 4.320 0.000 0.000 0.252 205 A C 0.439 178.040 177.584 0.028 0.000 1.089 205 A CA -0.291 51.773 52.037 0.045 0.000 0.797 205 A CB -0.023 19.002 19.000 0.042 0.000 1.047 205 A HN 1.206 nan 8.150 nan 0.000 0.494 206 V N 1.076 120.997 119.914 0.011 0.000 2.694 206 V HA 0.356 4.476 4.120 0.000 0.000 0.306 206 V C 1.724 177.822 176.094 0.008 0.000 1.054 206 V CA 1.864 64.167 62.300 0.005 0.000 1.161 206 V CB 0.060 31.880 31.823 -0.006 0.000 0.916 206 V HN 1.975 nan 8.190 nan 0.000 0.490 207 G N 3.214 112.017 108.800 0.006 0.000 2.234 207 G HA2 -0.157 3.803 3.960 0.000 0.000 0.260 207 G HA3 -0.157 3.803 3.960 0.000 0.000 0.260 207 G C 0.430 175.335 174.900 0.008 0.000 0.987 207 G CA 0.341 45.443 45.100 0.003 0.000 0.625 207 G HN 1.528 nan 8.290 nan 0.000 0.532 208 A N -0.207 122.623 122.820 0.017 0.000 2.271 208 A HA 0.647 4.967 4.320 0.000 0.000 0.288 208 A C 0.526 178.126 177.584 0.027 0.000 1.094 208 A CA 0.127 52.178 52.037 0.023 0.000 0.828 208 A CB 0.376 19.397 19.000 0.034 0.000 1.091 208 A HN 0.531 nan 8.150 nan 0.000 0.493 209 N N 1.231 119.951 118.700 0.033 0.000 2.431 209 N HA 0.128 4.868 4.740 0.000 0.000 0.265 209 N C -1.682 173.848 175.510 0.034 0.000 1.184 209 N CA -1.448 51.636 53.050 0.057 0.000 0.943 209 N CB 0.981 39.504 38.487 0.059 0.000 1.080 209 N HN 0.346 nan 8.380 nan 0.000 0.477 210 P HA -0.035 nan 4.420 nan 0.000 0.249 210 P C 1.550 178.671 177.300 -0.299 0.000 1.229 210 P CA -0.088 62.935 63.100 -0.128 0.000 0.788 210 P CB 0.456 32.055 31.700 -0.168 0.000 1.072 211 L N 1.559 122.622 121.223 -0.266 0.000 2.010 211 L HA -0.201 4.139 4.340 0.000 0.000 0.219 211 L C 1.713 178.394 176.870 -0.316 0.000 1.077 211 L CA 2.193 56.767 54.840 -0.444 0.000 0.773 211 L CB -1.034 40.988 42.059 -0.062 0.000 0.892 211 L HN -0.056 nan 8.230 nan 0.000 0.436 212 E N -0.674 119.488 120.200 -0.063 0.000 2.481 212 E HA 0.312 4.662 4.350 0.000 0.000 0.198 212 E C 0.476 177.102 176.600 0.044 0.000 1.027 212 E CA 0.171 56.620 56.400 0.081 0.000 0.900 212 E CB 0.215 30.004 29.700 0.149 0.000 0.993 212 E HN 0.586 nan 8.360 nan 0.000 0.482 213 A N 0.589 123.384 122.820 -0.042 0.000 2.271 213 A HA 0.397 4.717 4.320 0.000 0.000 0.288 213 A C 0.782 178.321 177.584 -0.076 0.000 1.094 213 A CA -0.358 51.645 52.037 -0.056 0.000 0.828 213 A CB 0.488 19.459 19.000 -0.048 0.000 1.091 213 A HN 0.123 nan 8.150 nan 0.000 0.493 214 I N -1.384 119.127 120.570 -0.099 0.000 3.039 214 I HA 0.116 4.286 4.170 0.000 0.000 0.270 214 I C -0.394 175.515 176.117 -0.346 0.000 1.150 214 I CA 0.656 61.859 61.300 -0.162 0.000 1.448 214 I CB 0.008 37.964 38.000 -0.074 0.000 1.197 214 I HN 0.581 nan 8.210 nan 0.000 0.450 215 Y N 0.429 120.752 120.300 0.039 0.000 2.499 215 Y HA 0.564 5.114 4.550 0.000 0.000 0.347 215 Y C -0.268 175.693 175.900 0.102 0.000 0.987 215 Y CA -0.795 57.368 58.100 0.104 0.000 1.044 215 Y CB 1.722 40.305 38.460 0.206 0.000 1.245 215 Y HN -0.065 nan 8.280 nan 0.000 0.461 216 Q N 1.527 121.448 119.800 0.202 0.000 2.331 216 Q HA 0.762 5.102 4.340 0.000 0.000 0.272 216 Q C -1.012 175.042 176.000 0.090 0.000 1.062 216 Q CA -0.635 55.239 55.803 0.118 0.000 0.806 216 Q CB 2.549 31.311 28.738 0.040 0.000 1.312 216 Q HN 0.968 nan 8.270 nan 0.000 0.431 217 G N 0.480 109.309 108.800 0.049 0.000 2.316 217 G HA2 0.381 4.341 3.960 0.000 0.000 0.296 217 G HA3 0.381 4.341 3.960 0.000 0.000 0.296 217 G C -0.372 174.494 174.900 -0.057 0.000 1.399 217 G CA -0.136 44.962 45.100 -0.003 0.000 0.833 217 G HN 0.679 nan 8.290 nan 0.000 0.565 218 A N -0.859 121.896 122.820 -0.109 0.000 2.178 218 A HA 0.354 4.674 4.320 0.000 0.000 0.218 218 A C 2.152 179.502 177.584 -0.389 0.000 1.157 218 A CA 2.516 54.442 52.037 -0.185 0.000 0.689 218 A CB -0.366 18.529 19.000 -0.175 0.000 0.787 218 A HN 1.913 nan 8.150 nan 0.000 0.465 219 G N -1.714 106.864 108.800 -0.369 0.000 3.189 219 G HA2 0.336 4.296 3.960 0.000 0.000 0.225 219 G HA3 0.336 4.296 3.960 0.000 0.000 0.225 219 G C 1.306 176.109 174.900 -0.161 0.000 1.159 219 G CA 0.835 45.665 45.100 -0.450 0.000 0.763 219 G HN 0.582 nan 8.290 nan 0.000 0.549 220 A N 1.544 124.305 122.820 -0.097 0.000 1.892 220 A HA 0.065 4.385 4.320 0.000 0.000 0.218 220 A C 2.770 180.341 177.584 -0.021 0.000 1.188 220 A CA 2.346 54.366 52.037 -0.027 0.000 0.631 220 A CB -0.778 18.270 19.000 0.080 0.000 0.822 220 A HN 0.831 nan 8.150 nan 0.000 0.447 221 A N -0.726 122.114 122.820 0.033 0.000 2.024 221 A HA -0.166 4.154 4.320 0.000 0.000 0.220 221 A C 1.371 178.963 177.584 0.013 0.000 1.164 221 A CA 1.799 53.868 52.037 0.052 0.000 0.643 221 A CB -0.360 18.686 19.000 0.077 0.000 0.806 221 A HN 0.491 nan 8.150 nan 0.000 0.451 222 D N -1.211 119.188 120.400 -0.002 0.000 2.388 222 D HA 0.185 4.825 4.640 0.000 0.000 0.221 222 D C -0.385 175.801 176.300 -0.191 0.000 1.133 222 D CA -0.028 53.939 54.000 -0.055 0.000 0.831 222 D CB -0.128 40.669 40.800 -0.005 0.000 0.962 222 D HN 0.284 nan 8.370 nan 0.000 0.502 223 C N 1.149 120.216 119.300 -0.389 0.000 2.401 223 C HA 0.473 4.933 4.460 0.000 0.000 0.365 223 C C 0.607 175.169 174.990 -0.713 0.000 1.250 223 C CA -0.473 58.070 59.018 -0.792 0.000 2.131 223 C CB 0.804 27.580 27.740 -1.607 0.000 2.445 223 C HN 0.205 nan 8.230 nan 0.000 0.550 224 E N 0.619 120.519 120.200 -0.500 0.000 2.343 224 E HA 0.374 4.724 4.350 0.000 0.000 0.278 224 E C -1.412 175.204 176.600 0.025 0.000 0.910 224 E CA -0.539 55.814 56.400 -0.079 0.000 0.757 224 E CB 1.511 31.214 29.700 0.004 0.000 1.218 224 E HN 0.443 nan 8.360 nan 0.000 0.435 225 F N 1.785 121.886 119.950 0.250 0.000 2.459 225 F HA 0.064 4.591 4.527 0.000 0.000 0.346 225 F C 1.799 177.637 175.800 0.064 0.000 1.128 225 F CA 0.341 58.445 58.000 0.172 0.000 1.268 225 F CB 0.716 39.800 39.000 0.141 0.000 1.161 225 F HN 0.492 nan 8.300 nan 0.000 0.583 226 E N 1.115 121.449 120.200 0.223 0.000 2.201 226 E HA 0.040 4.390 4.350 0.000 0.000 0.193 226 E C -0.156 176.481 176.600 0.062 0.000 0.957 226 E CA 0.588 57.050 56.400 0.103 0.000 0.858 226 E CB 0.329 30.059 29.700 0.049 0.000 0.816 226 E HN 0.813 nan 8.360 nan 0.000 0.475 227 E N -0.558 119.671 120.200 0.049 0.000 2.403 227 E HA 0.501 4.851 4.350 0.000 0.000 0.280 227 E C -1.152 175.291 176.600 -0.262 0.000 1.101 227 E CA -0.527 55.786 56.400 -0.144 0.000 0.856 227 E CB 0.928 30.539 29.700 -0.147 0.000 1.303 227 E HN -0.132 nan 8.360 nan 0.000 0.441 228 I N 0.890 121.052 120.570 -0.681 0.000 2.686 228 I HA 0.510 4.680 4.170 0.000 0.000 0.295 228 I C -0.966 174.615 176.117 -0.893 0.000 1.114 228 I CA -0.856 59.969 61.300 -0.791 0.000 1.038 228 I CB 2.408 39.712 38.000 -1.159 0.000 1.238 228 I HN 0.535 nan 8.210 nan 0.000 0.420 229 S N 3.590 118.995 115.700 -0.492 0.000 2.548 229 S HA 0.725 5.195 4.470 0.000 0.000 0.286 229 S C -1.512 172.980 174.600 -0.180 0.000 1.098 229 S CA -0.586 57.398 58.200 -0.361 0.000 0.930 229 S CB 1.972 65.031 63.200 -0.235 0.000 1.070 229 S HN 0.515 nan 8.310 nan 0.000 0.480 230 Y N -1.083 119.121 120.300 -0.159 0.000 2.553 230 Y HA 0.861 5.411 4.550 0.000 0.000 0.347 230 Y C -0.904 174.969 175.900 -0.045 0.000 1.019 230 Y CA -0.889 57.182 58.100 -0.048 0.000 1.032 230 Y CB 1.148 39.657 38.460 0.083 0.000 1.284 230 Y HN 0.421 nan 8.280 nan 0.000 0.466 231 T N 3.029 117.712 114.554 0.216 0.000 2.937 231 T HA 0.510 4.860 4.350 0.000 0.000 0.297 231 T C -1.425 173.370 174.700 0.158 0.000 0.991 231 T CA -0.643 61.500 62.100 0.072 0.000 0.990 231 T CB 1.397 70.247 68.868 -0.031 0.000 0.991 231 T HN 0.623 nan 8.240 nan 0.000 0.440 232 V N 4.232 124.217 119.914 0.119 0.000 2.394 232 V HA 0.473 4.593 4.120 0.000 0.000 0.282 232 V C -1.088 175.035 176.094 0.050 0.000 1.031 232 V CA -0.733 61.662 62.300 0.159 0.000 0.881 232 V CB 0.721 32.631 31.823 0.145 0.000 0.982 232 V HN 0.802 nan 8.190 nan 0.000 0.451 233 Y N 3.007 123.488 120.300 0.303 0.000 2.352 233 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 233 Y C 0.299 176.395 175.900 0.326 0.000 0.992 233 Y CA -0.365 57.909 58.100 0.290 0.000 1.100 233 Y CB 1.699 40.323 38.460 0.272 0.000 1.192 233 Y HN 0.559 nan 8.280 nan 0.000 0.458 234 Q N 2.089 122.151 119.800 0.437 0.000 2.290 234 Q HA 0.445 4.785 4.340 0.000 0.000 0.259 234 Q C -0.925 175.223 176.000 0.248 0.000 0.941 234 Q CA -0.559 55.407 55.803 0.272 0.000 0.912 234 Q CB 1.332 30.272 28.738 0.337 0.000 1.244 234 Q HN 0.662 nan 8.270 nan 0.000 0.441 235 S N 4.195 119.938 115.700 0.071 0.000 2.442 235 S HA 0.626 5.096 4.470 0.000 0.000 0.297 235 S C -1.392 173.269 174.600 0.101 0.000 1.131 235 S CA -0.355 57.912 58.200 0.112 0.000 1.092 235 S CB 0.222 63.596 63.200 0.291 0.000 0.998 235 S HN 0.559 nan 8.310 nan 0.000 0.478 236 Y N 2.089 122.376 120.300 -0.021 0.000 2.705 236 Y HA 0.712 5.262 4.550 0.000 0.000 0.332 236 Y C -1.884 174.002 175.900 -0.022 0.000 1.221 236 Y CA -1.560 56.516 58.100 -0.039 0.000 1.059 236 Y CB 0.819 39.257 38.460 -0.037 0.000 1.298 236 Y HN 0.404 nan 8.280 nan 0.000 0.459 237 L N 2.399 123.712 121.223 0.150 0.000 2.313 237 L HA 0.485 4.825 4.340 0.000 0.000 0.283 237 L C -0.945 176.028 176.870 0.171 0.000 1.013 237 L CA -0.555 54.315 54.840 0.049 0.000 0.816 237 L CB 1.441 43.506 42.059 0.010 0.000 1.236 237 L HN 0.667 nan 8.230 nan 0.000 0.419 238 D N 1.609 122.090 120.400 0.136 0.000 2.442 238 D HA 0.250 4.890 4.640 0.000 0.000 0.254 238 D C -0.338 176.022 176.300 0.100 0.000 1.069 238 D CA 0.037 54.145 54.000 0.181 0.000 1.017 238 D CB 1.175 42.122 40.800 0.244 0.000 1.172 238 D HN 0.304 nan 8.370 nan 0.000 0.561 239 Q N 0.136 119.986 119.800 0.084 0.000 2.459 239 Q HA -0.176 4.164 4.340 0.000 0.000 0.322 239 Q C -0.626 175.390 176.000 0.027 0.000 1.427 239 Q CA 0.385 56.227 55.803 0.065 0.000 0.861 239 Q CB -1.741 27.045 28.738 0.079 0.000 1.137 239 Q HN 0.461 nan 8.270 nan 0.000 0.394 240 L N 2.155 123.344 121.223 -0.057 0.000 2.499 240 L HA 0.138 4.478 4.340 0.000 0.000 0.273 240 L C -1.160 175.701 176.870 -0.015 0.000 1.195 240 L CA -1.288 53.465 54.840 -0.145 0.000 0.882 240 L CB -0.095 41.663 42.059 -0.503 0.000 1.133 240 L HN 0.021 nan 8.230 nan 0.000 0.483 241 P HA 0.059 nan 4.420 nan 0.000 0.268 241 P C -0.755 176.653 177.300 0.179 0.000 1.204 241 P CA -0.068 63.086 63.100 0.089 0.000 0.768 241 P CB 1.180 32.914 31.700 0.057 0.000 0.842 242 V N 3.072 123.093 119.914 0.177 0.000 2.581 242 V HA 0.738 4.858 4.120 0.000 0.000 0.303 242 V C 0.923 177.072 176.094 0.090 0.000 1.041 242 V CA -0.063 62.343 62.300 0.176 0.000 0.907 242 V CB 1.651 33.556 31.823 0.135 0.000 0.994 242 V HN 0.893 nan 8.190 nan 0.000 0.442 243 G N 1.948 110.789 108.800 0.068 0.000 3.247 243 G HA2 0.574 4.534 3.960 0.000 0.000 0.226 243 G HA3 0.574 4.534 3.960 0.000 0.000 0.226 243 G C -0.195 174.718 174.900 0.021 0.000 1.220 243 G CA 0.224 45.349 45.100 0.042 0.000 0.875 243 G HN 0.772 nan 8.290 nan 0.000 0.606 244 Q N -1.445 118.366 119.800 0.017 0.000 3.184 244 Q HA 0.512 4.852 4.340 0.000 0.000 0.288 244 Q C 0.468 176.472 176.000 0.005 0.000 1.412 244 Q CA 0.823 56.631 55.803 0.008 0.000 0.991 244 Q CB -1.361 27.381 28.738 0.008 0.000 1.688 244 Q HN 2.149 nan 8.270 nan 0.000 0.554 245 N N -1.823 116.876 118.700 -0.001 0.000 3.383 245 N HA 0.455 5.195 4.740 0.000 0.000 0.149 245 N C 1.147 176.647 175.510 -0.016 0.000 1.122 245 N CA 0.813 53.861 53.050 -0.005 0.000 2.933 245 N CB -1.077 37.414 38.487 0.008 0.000 1.193 245 N HN 2.029 nan 8.380 nan 0.000 0.838 246 G N -0.399 108.381 108.800 -0.033 0.000 2.508 246 G HA2 0.032 3.992 3.960 0.000 0.000 0.220 246 G HA3 0.032 3.992 3.960 0.000 0.000 0.220 246 G C -0.526 174.378 174.900 0.007 0.000 1.287 246 G CA -0.116 44.927 45.100 -0.095 0.000 0.916 246 G HN 1.193 nan 8.290 nan 0.000 0.574 247 Y N 0.624 120.935 120.300 0.017 0.000 2.717 247 Y HA 0.355 4.905 4.550 0.000 0.000 0.330 247 Y C 1.617 177.527 175.900 0.017 0.000 1.217 247 Y CA -0.232 57.880 58.100 0.020 0.000 1.506 247 Y CB 0.027 38.501 38.460 0.023 0.000 1.268 247 Y HN 0.432 nan 8.280 nan 0.000 0.561 248 I N 6.138 126.826 120.570 0.195 0.000 2.322 248 I HA 0.162 4.332 4.170 0.000 0.000 0.292 248 I C -0.491 175.672 176.117 0.077 0.000 1.060 248 I CA 0.161 61.522 61.300 0.102 0.000 1.309 248 I CB -0.019 38.025 38.000 0.072 0.000 1.415 248 I HN 0.315 nan 8.210 nan 0.000 0.492 249 L N 8.707 129.970 121.223 0.067 0.000 2.401 249 L HA 0.499 4.839 4.340 0.000 0.000 0.266 249 L C -2.412 174.473 176.870 0.024 0.000 0.991 249 L CA -1.878 52.987 54.840 0.042 0.000 0.818 249 L CB 2.444 44.539 42.059 0.060 0.000 1.321 249 L HN 0.348 nan 8.230 nan 0.000 0.413 250 P HA 0.157 nan 4.420 nan 0.000 0.268 250 P C 0.725 178.022 177.300 -0.005 0.000 1.541 250 P CA -0.227 62.870 63.100 -0.004 0.000 1.093 250 P CB 0.627 32.318 31.700 -0.015 0.000 1.551 251 L N 2.660 123.883 121.223 0.000 0.000 2.079 251 L HA -0.182 4.158 4.340 0.000 0.000 0.210 251 L C 2.396 179.258 176.870 -0.014 0.000 1.081 251 L CA 1.450 56.291 54.840 0.002 0.000 0.752 251 L CB -0.568 41.495 42.059 0.007 0.000 0.896 251 L HN 0.270 nan 8.230 nan 0.000 0.433 252 I N -0.504 120.047 120.570 -0.032 0.000 2.233 252 I HA -0.233 3.937 4.170 0.000 0.000 0.243 252 I C 2.094 178.163 176.117 -0.079 0.000 1.093 252 I CA 0.987 62.254 61.300 -0.056 0.000 1.380 252 I CB -0.419 37.538 38.000 -0.071 0.000 1.067 252 I HN 0.203 nan 8.210 nan 0.000 0.413 253 D N 1.311 121.664 120.400 -0.078 0.000 2.106 253 D HA -0.168 4.472 4.640 0.000 0.000 0.191 253 D C 2.177 178.449 176.300 -0.047 0.000 0.997 253 D CA 1.449 55.395 54.000 -0.089 0.000 0.834 253 D CB -0.356 40.408 40.800 -0.060 0.000 0.956 253 D HN 0.272 nan 8.370 nan 0.000 0.448 254 L N 0.305 121.520 121.223 -0.012 0.000 2.551 254 L HA -0.006 4.334 4.340 0.000 0.000 0.228 254 L C 1.515 178.405 176.870 0.034 0.000 1.153 254 L CA 0.691 55.545 54.840 0.023 0.000 0.851 254 L CB -0.210 41.868 42.059 0.031 0.000 0.959 254 L HN 0.027 nan 8.230 nan 0.000 0.451 255 S N -3.213 112.490 115.700 0.005 0.000 2.663 255 S HA 0.180 4.650 4.470 0.000 0.000 0.243 255 S C 0.499 175.089 174.600 -0.016 0.000 1.009 255 S CA -0.556 57.649 58.200 0.007 0.000 0.988 255 S CB 0.173 63.375 63.200 0.004 0.000 0.896 255 S HN 0.084 nan 8.310 nan 0.000 0.502 256 T N 2.844 117.375 114.554 -0.037 0.000 2.855 256 T HA 0.596 4.946 4.350 0.000 0.000 0.281 256 T C -0.552 174.131 174.700 -0.029 0.000 1.007 256 T CA -0.600 61.458 62.100 -0.071 0.000 1.009 256 T CB 1.338 70.091 68.868 -0.192 0.000 0.983 256 T HN 0.252 nan 8.240 nan 0.000 0.455 257 L N 3.008 124.213 121.223 -0.030 0.000 2.295 257 L HA 0.496 4.836 4.340 0.000 0.000 0.285 257 L C -0.993 175.955 176.870 0.131 0.000 1.035 257 L CA -1.125 53.680 54.840 -0.059 0.000 0.806 257 L CB 0.825 42.734 42.059 -0.249 0.000 1.214 257 L HN 0.625 nan 8.230 nan 0.000 0.426 258 Y N 4.174 124.520 120.300 0.077 0.000 2.388 258 Y HA 0.486 5.036 4.550 0.000 0.000 0.328 258 Y C -0.889 174.961 175.900 -0.083 0.000 0.963 258 Y CA -1.153 57.047 58.100 0.167 0.000 1.240 258 Y CB 0.657 39.346 38.460 0.382 0.000 1.118 258 Y HN 0.532 nan 8.280 nan 0.000 0.484 259 N N 4.993 123.259 118.700 -0.723 0.000 2.312 259 N HA 0.556 5.296 4.740 0.000 0.000 0.296 259 N C -1.911 173.089 175.510 -0.850 0.000 1.193 259 N CA -0.624 51.930 53.050 -0.826 0.000 0.773 259 N CB 2.284 40.282 38.487 -0.815 0.000 1.435 259 N HN 0.478 nan 8.380 nan 0.000 0.484 260 L N 0.697 121.620 121.223 -0.500 0.000 2.362 260 L HA 0.524 4.864 4.340 0.000 0.000 0.271 260 L C 0.022 176.875 176.870 -0.028 0.000 1.002 260 L CA -0.220 54.495 54.840 -0.209 0.000 0.818 260 L CB 1.448 43.343 42.059 -0.273 0.000 1.298 260 L HN 0.481 nan 8.230 nan 0.000 0.420 261 E N 1.947 122.274 120.200 0.212 0.000 2.412 261 E HA 0.481 4.831 4.350 0.000 0.000 0.279 261 E C -1.533 175.166 176.600 0.164 0.000 0.984 261 E CA -0.916 55.605 56.400 0.203 0.000 0.788 261 E CB 2.947 32.833 29.700 0.310 0.000 1.277 261 E HN 0.642 nan 8.360 nan 0.000 0.455 262 N N -0.126 118.604 118.700 0.051 0.000 2.357 262 N HA 0.538 5.278 4.740 0.000 0.000 0.284 262 N C -1.276 174.266 175.510 0.053 0.000 1.236 262 N CA -0.604 52.406 53.050 -0.066 0.000 0.774 262 N CB 2.032 40.356 38.487 -0.273 0.000 1.534 262 N HN 0.483 nan 8.380 nan 0.000 0.478 263 S N -1.294 114.447 115.700 0.068 0.000 2.625 263 S HA 0.873 5.343 4.470 0.000 0.000 0.271 263 S C -1.459 173.211 174.600 0.118 0.000 1.161 263 S CA -0.969 57.298 58.200 0.112 0.000 0.820 263 S CB 1.227 64.518 63.200 0.151 0.000 1.137 263 S HN 1.035 nan 8.310 nan 0.000 0.470 264 A N 0.933 123.828 122.820 0.123 0.000 2.342 264 A HA 0.817 5.137 4.320 0.000 0.000 0.323 264 A C -1.003 176.659 177.584 0.131 0.000 1.125 264 A CA -0.678 51.438 52.037 0.132 0.000 0.785 264 A CB 1.246 20.325 19.000 0.131 0.000 1.221 264 A HN 0.620 nan 8.150 nan 0.000 0.463 265 Q N 0.299 120.194 119.800 0.159 0.000 2.356 265 Q HA 0.725 5.065 4.340 0.000 0.000 0.270 265 Q C -0.602 175.541 176.000 0.237 0.000 1.058 265 Q CA -0.437 55.506 55.803 0.232 0.000 0.802 265 Q CB 2.229 31.155 28.738 0.313 0.000 1.303 265 Q HN 0.985 nan 8.270 nan 0.000 0.444 266 A N -0.263 122.702 122.820 0.242 0.000 2.435 266 A HA 0.913 5.233 4.320 0.000 0.000 0.296 266 A C 0.289 177.976 177.584 0.170 0.000 1.147 266 A CA -0.171 51.916 52.037 0.083 0.000 0.775 266 A CB 1.558 20.586 19.000 0.048 0.000 1.340 266 A HN 0.975 nan 8.150 nan 0.000 0.427 267 G N -0.814 107.971 108.800 -0.025 0.000 2.157 267 G HA2 0.030 3.990 3.960 0.000 0.000 0.118 267 G HA3 0.030 3.990 3.960 0.000 0.000 0.118 267 G C -0.480 174.390 174.900 -0.050 0.000 1.032 267 G CA -0.121 45.033 45.100 0.091 0.000 0.697 267 G HN 0.746 nan 8.290 nan 0.000 0.495 268 L N 1.868 122.842 121.223 -0.416 0.000 2.371 268 L HA 0.757 5.097 4.340 0.000 0.000 0.272 268 L C 0.909 177.679 176.870 -0.166 0.000 1.124 268 L CA 0.420 54.994 54.840 -0.443 0.000 0.816 268 L CB 1.662 43.335 42.059 -0.643 0.000 1.129 268 L HN 0.414 nan 8.230 nan 0.000 0.448 269 T N 0.230 114.723 114.554 -0.102 0.000 2.933 269 T HA 0.542 4.892 4.350 0.000 0.000 0.305 269 T C -2.841 171.822 174.700 -0.062 0.000 1.092 269 T CA -2.328 59.738 62.100 -0.057 0.000 1.008 269 T CB 1.827 70.682 68.868 -0.022 0.000 1.102 269 T HN 0.144 nan 8.240 nan 0.000 0.469 270 P HA 0.128 nan 4.420 nan 0.000 0.261 270 P C 0.257 177.524 177.300 -0.055 0.000 1.173 270 P CA 0.747 63.817 63.100 -0.051 0.000 0.760 270 P CB -0.170 31.510 31.700 -0.033 0.000 0.783 271 N N -1.164 117.489 118.700 -0.079 0.000 2.778 271 N HA -0.156 4.584 4.740 0.000 0.000 0.249 271 N C -0.677 174.791 175.510 -0.070 0.000 1.069 271 N CA 0.201 53.204 53.050 -0.078 0.000 0.831 271 N CB -1.302 37.162 38.487 -0.038 0.000 1.142 271 N HN 0.135 nan 8.380 nan 0.000 0.573 272 V N 0.814 120.685 119.914 -0.072 0.000 2.513 272 V HA 0.249 4.369 4.120 0.000 0.000 0.299 272 V C 0.022 176.084 176.094 -0.053 0.000 1.035 272 V CA -0.680 61.596 62.300 -0.040 0.000 0.889 272 V CB 1.780 33.598 31.823 -0.008 0.000 0.988 272 V HN 0.014 nan 8.190 nan 0.000 0.440 273 D N 3.285 123.667 120.400 -0.030 0.000 2.434 273 D HA 0.135 4.775 4.640 0.000 0.000 0.252 273 D C -0.559 175.758 176.300 0.029 0.000 1.185 273 D CA 0.434 54.417 54.000 -0.028 0.000 0.886 273 D CB 0.409 41.217 40.800 0.013 0.000 1.148 273 D HN 0.350 nan 8.370 nan 0.000 0.483 274 F N 3.677 123.535 119.950 -0.154 0.000 2.385 274 F HA 0.315 4.842 4.527 0.000 0.000 0.360 274 F C -0.671 175.070 175.800 -0.098 0.000 1.122 274 F CA -0.788 57.135 58.000 -0.128 0.000 1.090 274 F CB 0.759 39.654 39.000 -0.175 0.000 1.150 274 F HN -0.003 nan 8.300 nan 0.000 0.472 275 V N 7.033 126.677 119.914 -0.451 0.000 2.417 275 V HA 0.379 4.499 4.120 0.000 0.000 0.291 275 V C -0.574 175.253 176.094 -0.445 0.000 1.024 275 V CA -0.874 61.230 62.300 -0.327 0.000 0.861 275 V CB 1.460 33.168 31.823 -0.191 0.000 0.985 275 V HN 0.487 nan 8.190 nan 0.000 0.436 276 V N 5.626 125.378 119.914 -0.270 0.000 2.311 276 V HA 0.300 4.420 4.120 0.000 0.000 0.275 276 V C 0.247 176.209 176.094 -0.220 0.000 1.022 276 V CA -0.615 61.539 62.300 -0.242 0.000 0.830 276 V CB 1.031 32.779 31.823 -0.124 0.000 1.012 276 V HN 0.930 nan 8.190 nan 0.000 0.452 277 Q N 3.274 122.957 119.800 -0.196 0.000 2.364 277 Q HA 0.219 4.559 4.340 0.000 0.000 0.267 277 Q C -0.958 174.893 176.000 -0.248 0.000 0.999 277 Q CA -0.036 55.677 55.803 -0.151 0.000 0.886 277 Q CB 0.802 29.481 28.738 -0.098 0.000 1.243 277 Q HN 0.658 nan 8.270 nan 0.000 0.415 278 Y N 0.963 121.150 120.300 -0.188 0.000 2.573 278 Y HA 0.095 4.645 4.550 0.000 0.000 0.346 278 Y C 1.052 176.827 175.900 -0.208 0.000 1.198 278 Y CA -0.238 57.625 58.100 -0.396 0.000 1.627 278 Y CB 0.089 38.234 38.460 -0.525 0.000 1.457 278 Y HN 0.809 nan 8.280 nan 0.000 0.483 279 A N 2.301 125.046 122.820 -0.125 0.000 2.067 279 A HA -0.114 4.206 4.320 0.000 0.000 0.219 279 A C 1.529 179.029 177.584 -0.141 0.000 1.158 279 A CA 1.423 53.398 52.037 -0.104 0.000 0.661 279 A CB -0.928 18.006 19.000 -0.110 0.000 0.801 279 A HN 0.732 nan 8.150 nan 0.000 0.452 280 N N -1.250 117.331 118.700 -0.198 0.000 2.502 280 N HA 0.547 5.287 4.740 0.000 0.000 0.280 280 N C -0.215 175.119 175.510 -0.293 0.000 1.223 280 N CA -0.392 52.358 53.050 -0.500 0.000 0.966 280 N CB 0.312 37.914 38.487 -1.476 0.000 1.203 280 N HN 0.014 nan 8.380 nan 0.000 0.565 281 L N 1.147 122.170 121.223 -0.334 0.000 2.928 281 L HA 0.347 4.687 4.340 0.000 0.000 0.236 281 L C -0.683 176.291 176.870 0.174 0.000 1.290 281 L CA -0.501 54.317 54.840 -0.036 0.000 1.099 281 L CB -1.624 40.428 42.059 -0.011 0.000 1.437 281 L HN 0.586 nan 8.230 nan 0.000 0.493 282 Y N -0.226 120.044 120.300 -0.050 0.000 2.295 282 Y HA 0.410 4.960 4.550 0.000 0.000 0.331 282 Y C 0.897 176.749 175.900 -0.081 0.000 1.311 282 Y CA -1.278 56.653 58.100 -0.282 0.000 1.430 282 Y CB 0.438 38.248 38.460 -1.084 0.000 1.339 282 Y HN 0.034 nan 8.280 nan 0.000 0.552 283 R N 1.170 121.731 120.500 0.101 0.000 2.278 283 R HA 0.272 4.612 4.340 0.000 0.000 0.322 283 R C -1.718 174.645 176.300 0.105 0.000 1.058 283 R CA -0.413 55.752 56.100 0.107 0.000 0.991 283 R CB -0.130 30.177 30.300 0.011 0.000 1.140 283 R HN 0.450 nan 8.270 nan 0.000 0.518 284 Y N 3.224 123.645 120.300 0.202 0.000 2.531 284 Y HA 0.022 4.572 4.550 0.000 0.000 0.347 284 Y C 1.327 177.307 175.900 0.133 0.000 1.024 284 Y CA -0.228 58.010 58.100 0.231 0.000 1.306 284 Y CB 0.468 39.079 38.460 0.251 0.000 1.149 284 Y HN 0.482 nan 8.280 nan 0.000 0.527 285 L N 1.927 123.280 121.223 0.217 0.000 2.131 285 L HA 0.006 4.346 4.340 0.000 0.000 0.206 285 L C 0.797 177.787 176.870 0.201 0.000 1.087 285 L CA 0.706 55.610 54.840 0.107 0.000 0.767 285 L CB -0.130 41.902 42.059 -0.045 0.000 0.917 285 L HN 0.630 nan 8.230 nan 0.000 0.441 286 S N -2.093 113.791 115.700 0.306 0.000 2.570 286 S HA 0.596 5.066 4.470 0.000 0.000 0.270 286 S C -0.627 174.185 174.600 0.354 0.000 1.149 286 S CA -0.709 57.647 58.200 0.260 0.000 0.837 286 S CB 2.321 65.719 63.200 0.330 0.000 1.124 286 S HN -0.076 nan 8.310 nan 0.000 0.465 287 T N 1.987 116.665 114.554 0.206 0.000 2.921 287 T HA 0.600 4.950 4.350 0.000 0.000 0.297 287 T C -0.922 173.769 174.700 -0.014 0.000 1.013 287 T CA -0.420 61.748 62.100 0.112 0.000 0.990 287 T CB 0.879 69.836 68.868 0.149 0.000 1.023 287 T HN 0.661 nan 8.240 nan 0.000 0.447 288 I N 2.304 122.805 120.570 -0.115 0.000 2.465 288 I HA 0.704 4.874 4.170 0.000 0.000 0.291 288 I C -0.292 175.694 176.117 -0.218 0.000 1.014 288 I CA -1.002 60.269 61.300 -0.048 0.000 1.093 288 I CB 1.726 39.789 38.000 0.105 0.000 1.267 288 I HN 0.722 nan 8.210 nan 0.000 0.431 289 A N 6.459 129.195 122.820 -0.139 0.000 2.335 289 A HA 0.736 5.056 4.320 0.000 0.000 0.304 289 A C -1.022 176.641 177.584 0.131 0.000 1.118 289 A CA -0.471 51.499 52.037 -0.112 0.000 0.757 289 A CB 1.297 20.150 19.000 -0.246 0.000 1.188 289 A HN 0.404 nan 8.150 nan 0.000 0.460 290 V N 3.436 123.441 119.914 0.152 0.000 2.347 290 V HA 0.297 4.417 4.120 0.000 0.000 0.280 290 V C -0.633 175.636 176.094 0.293 0.000 1.021 290 V CA -0.396 62.036 62.300 0.219 0.000 0.847 290 V CB 1.134 33.042 31.823 0.142 0.000 0.990 290 V HN 0.778 nan 8.190 nan 0.000 0.444 291 F N 5.362 125.395 119.950 0.137 0.000 2.462 291 F HA 0.360 4.888 4.527 0.000 0.000 0.354 291 F C 0.448 176.113 175.800 -0.225 0.000 1.192 291 F CA -1.774 56.226 58.000 -0.001 0.000 1.173 291 F CB 0.167 39.198 39.000 0.052 0.000 1.402 291 F HN 0.601 nan 8.300 nan 0.000 0.595 292 D N 4.260 124.626 120.400 -0.058 0.000 2.435 292 D HA -0.022 4.618 4.640 0.000 0.000 0.230 292 D C -0.107 175.870 176.300 -0.538 0.000 1.215 292 D CA 0.051 53.687 54.000 -0.606 0.000 0.947 292 D CB -0.304 40.380 40.800 -0.193 0.000 1.048 292 D HN 0.265 nan 8.370 nan 0.000 0.512 293 N N 2.830 120.974 118.700 -0.927 0.000 3.050 293 N HA 0.200 4.940 4.740 0.000 0.000 0.289 293 N C 0.785 176.008 175.510 -0.479 0.000 1.209 293 N CA 0.453 53.015 53.050 -0.813 0.000 1.154 293 N CB -0.449 37.341 38.487 -1.162 0.000 1.444 293 N HN 0.618 nan 8.380 nan 0.000 0.529 294 G N 0.883 109.496 108.800 -0.312 0.000 2.273 294 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 294 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 294 G C 0.957 175.737 174.900 -0.200 0.000 1.047 294 G CA 0.517 45.497 45.100 -0.201 0.000 0.869 294 G HN 1.112 nan 8.290 nan 0.000 0.502 295 G N -2.392 106.246 108.800 -0.270 0.000 2.195 295 G HA2 -0.046 3.914 3.960 0.000 0.000 0.246 295 G HA3 -0.046 3.914 3.960 0.000 0.000 0.246 295 G C 0.444 175.237 174.900 -0.179 0.000 0.984 295 G CA 0.653 45.668 45.100 -0.141 0.000 0.633 295 G HN 1.727 nan 8.290 nan 0.000 0.525 296 S N 0.154 115.618 115.700 -0.394 0.000 2.489 296 S HA 0.765 5.235 4.470 0.000 0.000 0.291 296 S C -0.815 173.409 174.600 -0.627 0.000 1.151 296 S CA -0.314 57.698 58.200 -0.314 0.000 1.082 296 S CB 0.870 63.910 63.200 -0.266 0.000 1.019 296 S HN 0.304 nan 8.310 nan 0.000 0.492 297 F N 2.961 122.802 119.950 -0.180 0.000 2.445 297 F HA 0.439 4.966 4.527 0.000 0.000 0.348 297 F C 0.464 176.197 175.800 -0.110 0.000 1.125 297 F CA -0.854 57.049 58.000 -0.163 0.000 0.983 297 F CB 1.146 40.052 39.000 -0.156 0.000 1.198 297 F HN 0.386 nan 8.300 nan 0.000 0.436 298 N N 1.430 120.122 118.700 -0.014 0.000 2.430 298 N HA 0.500 5.240 4.740 0.000 0.000 0.298 298 N C -0.450 175.122 175.510 0.103 0.000 1.130 298 N CA -0.685 52.378 53.050 0.021 0.000 0.894 298 N CB 2.218 40.679 38.487 -0.044 0.000 1.209 298 N HN 0.565 nan 8.380 nan 0.000 0.503 299 A N 0.621 123.501 122.820 0.099 0.000 3.063 299 A HA 0.461 4.781 4.320 0.000 0.000 0.263 299 A C 1.350 179.041 177.584 0.180 0.000 1.736 299 A CA 0.325 52.442 52.037 0.132 0.000 1.408 299 A CB -1.414 17.644 19.000 0.096 0.000 1.108 299 A HN 0.909 nan 8.150 nan 0.000 0.621 300 G N 1.102 110.070 108.800 0.280 0.000 2.302 300 G HA2 -0.422 3.538 3.960 0.000 0.000 0.263 300 G HA3 -0.422 3.538 3.960 0.000 0.000 0.263 300 G C 1.367 176.347 174.900 0.133 0.000 0.995 300 G CA 1.562 46.816 45.100 0.256 0.000 0.622 300 G HN 1.588 nan 8.290 nan 0.000 0.538 301 T N -0.678 113.936 114.554 0.101 0.000 3.025 301 T HA 0.041 4.391 4.350 0.000 0.000 0.270 301 T C 1.487 176.212 174.700 0.041 0.000 1.126 301 T CA 1.875 64.010 62.100 0.058 0.000 1.105 301 T CB -0.233 68.658 68.868 0.039 0.000 0.884 301 T HN 0.621 nan 8.240 nan 0.000 0.522 302 D N 0.285 120.720 120.400 0.057 0.000 2.368 302 D HA 0.250 4.890 4.640 0.000 0.000 0.218 302 D C 0.182 176.556 176.300 0.124 0.000 1.112 302 D CA -0.494 53.545 54.000 0.066 0.000 0.834 302 D CB -0.267 40.531 40.800 -0.003 0.000 0.953 302 D HN 0.481 nan 8.370 nan 0.000 0.505 303 I N 0.481 121.081 120.570 0.051 0.000 2.545 303 I HA 0.219 4.389 4.170 0.000 0.000 0.292 303 I C 0.595 176.655 176.117 -0.095 0.000 1.040 303 I CA -0.859 60.402 61.300 -0.065 0.000 1.068 303 I CB 2.155 40.059 38.000 -0.160 0.000 1.251 303 I HN -0.273 nan 8.210 nan 0.000 0.424 304 N N 3.798 122.390 118.700 -0.179 0.000 2.197 304 N HA 0.011 4.751 4.740 0.000 0.000 0.184 304 N C -0.579 174.919 175.510 -0.020 0.000 1.030 304 N CA 1.371 54.352 53.050 -0.114 0.000 0.851 304 N CB 0.262 38.633 38.487 -0.192 0.000 1.003 304 N HN 0.622 nan 8.380 nan 0.000 0.430 305 Y N -1.848 118.374 120.300 -0.130 0.000 2.713 305 Y HA 0.650 5.200 4.550 0.000 0.000 0.335 305 Y C -1.753 173.976 175.900 -0.285 0.000 1.222 305 Y CA -1.466 56.542 58.100 -0.154 0.000 1.061 305 Y CB 0.506 38.915 38.460 -0.086 0.000 1.314 305 Y HN -0.278 nan 8.280 nan 0.000 0.453 306 L N 1.625 122.800 121.223 -0.081 0.000 2.333 306 L HA 0.922 5.262 4.340 0.000 0.000 0.263 306 L C -0.141 176.611 176.870 -0.197 0.000 1.014 306 L CA -0.538 54.015 54.840 -0.478 0.000 0.820 306 L CB 2.217 43.495 42.059 -1.302 0.000 1.352 306 L HN 0.894 nan 8.230 nan 0.000 0.421 307 S N -0.109 115.377 115.700 -0.356 0.000 2.636 307 S HA 0.562 5.032 4.470 0.000 0.000 0.266 307 S C -2.070 172.405 174.600 -0.209 0.000 1.147 307 S CA -0.631 57.535 58.200 -0.058 0.000 0.815 307 S CB 1.566 64.755 63.200 -0.017 0.000 1.119 307 S HN 0.580 nan 8.310 nan 0.000 0.470 308 Q N 1.230 121.017 119.800 -0.021 0.000 2.340 308 Q HA 0.551 4.891 4.340 0.000 0.000 0.268 308 Q C -0.929 175.059 176.000 -0.020 0.000 1.031 308 Q CA -0.617 55.194 55.803 0.014 0.000 0.804 308 Q CB 2.271 31.067 28.738 0.096 0.000 1.286 308 Q HN 0.566 nan 8.270 nan 0.000 0.448 309 R N 1.270 121.761 120.500 -0.014 0.000 2.744 309 R HA 0.585 4.925 4.340 0.000 0.000 0.279 309 R C -1.156 175.116 176.300 -0.047 0.000 0.977 309 R CA -0.240 55.836 56.100 -0.041 0.000 0.906 309 R CB 1.991 32.271 30.300 -0.034 0.000 1.197 309 R HN 0.544 nan 8.270 nan 0.000 0.463 310 T N 1.828 116.338 114.554 -0.074 0.000 2.944 310 T HA 0.328 4.678 4.350 0.000 0.000 0.284 310 T C 1.328 176.009 174.700 -0.033 0.000 1.010 310 T CA -0.005 62.052 62.100 -0.073 0.000 1.025 310 T CB 1.676 70.473 68.868 -0.117 0.000 1.079 310 T HN 0.719 nan 8.240 nan 0.000 0.516 311 A N 1.656 124.468 122.820 -0.012 0.000 1.997 311 A HA -0.201 4.119 4.320 0.000 0.000 0.221 311 A C 2.264 179.841 177.584 -0.012 0.000 1.172 311 A CA 2.517 54.550 52.037 -0.007 0.000 0.645 311 A CB -1.882 17.119 19.000 0.003 0.000 0.813 311 A HN 1.006 nan 8.150 nan 0.000 0.454 312 N N -2.383 116.310 118.700 -0.012 0.000 2.635 312 N HA 0.204 4.944 4.740 0.000 0.000 0.191 312 N C 1.472 176.969 175.510 -0.021 0.000 1.155 312 N CA 1.909 54.951 53.050 -0.013 0.000 0.927 312 N CB -1.473 37.007 38.487 -0.011 0.000 0.976 312 N HN 2.009 nan 8.380 nan 0.000 0.448 313 F N -0.940 118.996 119.950 -0.025 0.000 2.871 313 F HA -0.208 4.319 4.527 0.000 0.000 0.326 313 F C 1.017 176.796 175.800 -0.036 0.000 0.675 313 F CA 1.418 59.402 58.000 -0.027 0.000 1.188 313 F CB -2.492 36.494 39.000 -0.022 0.000 1.567 313 F HN 1.190 nan 8.300 nan 0.000 0.325 314 S N 0.635 116.311 115.700 -0.041 0.000 2.508 314 S HA 0.561 5.031 4.470 0.000 0.000 0.284 314 S C -0.883 173.681 174.600 -0.060 0.000 1.192 314 S CA -0.002 58.169 58.200 -0.049 0.000 1.070 314 S CB 1.992 65.166 63.200 -0.044 0.000 1.004 314 S HN 0.510 nan 8.310 nan 0.000 0.493 315 D N 2.186 122.546 120.400 -0.066 0.000 2.225 315 D HA 0.229 4.869 4.640 0.000 0.000 0.248 315 D C 0.926 177.187 176.300 -0.064 0.000 1.096 315 D CA -0.131 53.828 54.000 -0.069 0.000 0.863 315 D CB 1.780 42.528 40.800 -0.087 0.000 1.156 315 D HN 0.801 nan 8.370 nan 0.000 0.450 316 T N -0.520 113.997 114.554 -0.062 0.000 3.057 316 T HA -0.006 4.344 4.350 0.000 0.000 0.254 316 T C 0.979 175.652 174.700 -0.046 0.000 1.094 316 T CA -0.073 61.990 62.100 -0.061 0.000 1.088 316 T CB 0.144 68.963 68.868 -0.082 0.000 0.934 316 T HN 0.598 nan 8.240 nan 0.000 0.497 317 R N 0.274 120.759 120.500 -0.025 0.000 2.714 317 R HA 0.306 4.646 4.340 0.000 0.000 0.214 317 R C -0.871 175.472 176.300 0.070 0.000 1.474 317 R CA -0.658 55.440 56.100 -0.003 0.000 1.435 317 R CB -0.329 29.942 30.300 -0.048 0.000 1.517 317 R HN 0.100 nan 8.270 nan 0.000 0.748 318 K N 2.998 123.399 120.400 0.002 0.000 2.292 318 K HA 0.285 4.605 4.320 0.000 0.000 0.290 318 K C -0.943 175.663 176.600 0.010 0.000 1.083 318 K CA -0.160 56.104 56.287 -0.038 0.000 0.918 318 K CB 0.463 32.830 32.500 -0.222 0.000 1.089 318 K HN 0.450 nan 8.250 nan 0.000 0.473 319 L N 3.430 124.750 121.223 0.163 0.000 2.370 319 L HA 0.350 4.690 4.340 0.000 0.000 0.266 319 L C -0.330 176.672 176.870 0.219 0.000 1.002 319 L CA -1.390 53.569 54.840 0.199 0.000 0.818 319 L CB 1.956 44.197 42.059 0.303 0.000 1.325 319 L HN 0.735 nan 8.230 nan 0.000 0.418 320 D N 0.706 121.207 120.400 0.168 0.000 2.368 320 D HA 0.132 4.772 4.640 0.000 0.000 0.240 320 D C -2.099 174.310 176.300 0.181 0.000 1.169 320 D CA -1.141 52.951 54.000 0.154 0.000 0.906 320 D CB 0.650 41.520 40.800 0.117 0.000 1.187 320 D HN 0.206 nan 8.370 nan 0.000 0.435 321 P HA -0.199 nan 4.420 nan 0.000 0.216 321 P C 0.998 178.462 177.300 0.274 0.000 1.153 321 P CA 1.517 64.716 63.100 0.164 0.000 0.858 321 P CB 0.110 31.870 31.700 0.101 0.000 0.789 322 K N -1.240 119.283 120.400 0.205 0.000 2.148 322 K HA -0.044 4.276 4.320 0.000 0.000 0.204 322 K C 1.903 178.623 176.600 0.200 0.000 1.050 322 K CA 1.513 57.916 56.287 0.194 0.000 0.942 322 K CB -0.621 31.960 32.500 0.134 0.000 0.724 322 K HN 0.170 nan 8.250 nan 0.000 0.446 323 T N 0.470 115.140 114.554 0.193 0.000 2.904 323 T HA -0.137 4.213 4.350 0.000 0.000 0.267 323 T C 1.184 176.008 174.700 0.206 0.000 1.059 323 T CA 0.555 62.752 62.100 0.161 0.000 1.137 323 T CB -0.127 68.817 68.868 0.125 0.000 0.879 323 T HN 0.425 nan 8.240 nan 0.000 0.467 324 W N 2.310 123.675 121.300 0.109 0.000 2.355 324 W HA -0.102 4.558 4.660 0.000 0.000 0.309 324 W C 2.471 179.107 176.519 0.194 0.000 1.206 324 W CA 1.322 58.753 57.345 0.143 0.000 1.284 324 W CB -0.647 28.903 29.460 0.150 0.000 1.145 324 W HN 0.293 nan 8.180 nan 0.000 0.502 325 A N 0.961 124.076 122.820 0.491 0.000 1.940 325 A HA -0.102 4.218 4.320 0.000 0.000 0.219 325 A C 2.199 179.904 177.584 0.202 0.000 1.176 325 A CA 2.756 55.017 52.037 0.372 0.000 0.631 325 A CB -1.271 17.920 19.000 0.319 0.000 0.814 325 A HN 0.313 nan 8.150 nan 0.000 0.446 326 A N -0.900 122.010 122.820 0.150 0.000 1.908 326 A HA -0.205 4.115 4.320 0.000 0.000 0.218 326 A C 2.090 179.705 177.584 0.050 0.000 1.181 326 A CA 1.738 53.826 52.037 0.085 0.000 0.627 326 A CB -0.473 18.568 19.000 0.068 0.000 0.818 326 A HN 0.510 nan 8.150 nan 0.000 0.445 327 Q N -0.509 119.297 119.800 0.010 0.000 2.124 327 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 327 Q C 2.108 178.124 176.000 0.027 0.000 0.977 327 Q CA 1.987 57.766 55.803 -0.039 0.000 0.850 327 Q CB -1.251 27.377 28.738 -0.185 0.000 0.901 327 Q HN 0.642 nan 8.270 nan 0.000 0.429 328 T N 1.034 115.643 114.554 0.092 0.000 2.821 328 T HA -0.051 4.299 4.350 0.000 0.000 0.267 328 T C 1.804 176.567 174.700 0.104 0.000 1.046 328 T CA 0.713 62.941 62.100 0.212 0.000 1.139 328 T CB -0.030 69.062 68.868 0.373 0.000 0.871 328 T HN 0.257 nan 8.240 nan 0.000 0.454 329 R N 0.694 121.236 120.500 0.069 0.000 2.152 329 R HA 0.042 4.382 4.340 0.000 0.000 0.232 329 R C 2.435 178.741 176.300 0.009 0.000 1.117 329 R CA 0.740 56.852 56.100 0.019 0.000 0.981 329 R CB -0.044 30.272 30.300 0.027 0.000 0.870 329 R HN 0.208 nan 8.270 nan 0.000 0.451 330 R N 0.123 120.638 120.500 0.026 0.000 2.193 330 R HA 0.026 4.366 4.340 0.000 0.000 0.213 330 R C 1.878 178.194 176.300 0.027 0.000 1.055 330 R CA 0.694 56.805 56.100 0.020 0.000 0.995 330 R CB 0.035 30.347 30.300 0.020 0.000 0.893 330 R HN 0.155 nan 8.270 nan 0.000 0.459 331 R N 0.507 121.038 120.500 0.050 0.000 2.105 331 R HA 0.141 4.481 4.340 0.000 0.000 0.214 331 R C 2.046 178.339 176.300 -0.010 0.000 1.091 331 R CA 0.838 56.978 56.100 0.068 0.000 1.007 331 R CB -0.026 30.394 30.300 0.201 0.000 0.912 331 R HN 0.311 nan 8.270 nan 0.000 0.450 332 I N -3.827 116.695 120.570 -0.080 0.000 4.050 332 I HA 0.472 4.642 4.170 0.000 0.000 0.327 332 I C 0.479 176.507 176.117 -0.148 0.000 1.473 332 I CA 0.111 61.309 61.300 -0.170 0.000 1.124 332 I CB 0.837 38.605 38.000 -0.386 0.000 1.129 332 I HN -0.027 nan 8.210 nan 0.000 0.428 333 A N 0.252 123.017 122.820 -0.091 0.000 2.861 333 A HA -0.221 4.099 4.320 0.000 0.000 0.261 333 A C 0.648 178.186 177.584 -0.077 0.000 1.351 333 A CA 1.705 53.700 52.037 -0.069 0.000 0.904 333 A CB -2.287 16.676 19.000 -0.063 0.000 1.076 333 A HN 0.800 nan 8.150 nan 0.000 0.729 334 T N -1.848 112.641 114.554 -0.108 0.000 2.654 334 T HA 0.498 4.848 4.350 0.000 0.000 0.303 334 T C -2.137 172.485 174.700 -0.131 0.000 1.656 334 T CA 0.131 62.171 62.100 -0.101 0.000 0.971 334 T CB 0.952 69.753 68.868 -0.112 0.000 1.811 334 T HN 0.287 nan 8.240 nan 0.000 0.483 335 D N 0.607 120.950 120.400 -0.095 0.000 2.217 335 D HA 0.523 5.163 4.640 0.000 0.000 0.248 335 D C -0.292 175.922 176.300 -0.143 0.000 1.008 335 D CA -0.132 53.832 54.000 -0.060 0.000 0.914 335 D CB 0.792 41.610 40.800 0.030 0.000 1.182 335 D HN 0.288 nan 8.370 nan 0.000 0.451 336 F N 0.715 120.609 119.950 -0.094 0.000 2.435 336 F HA 0.220 4.747 4.527 0.000 0.000 0.316 336 F C -1.337 174.373 175.800 -0.151 0.000 1.220 336 F CA -1.317 56.553 58.000 -0.216 0.000 1.241 336 F CB -0.231 38.533 39.000 -0.393 0.000 1.234 336 F HN 0.070 nan 8.300 nan 0.000 0.569 337 P HA -0.003 nan 4.420 nan 0.000 0.271 337 P C -1.070 176.269 177.300 0.066 0.000 1.238 337 P CA -0.271 62.905 63.100 0.127 0.000 0.794 337 P CB 0.318 32.194 31.700 0.294 0.000 0.959 338 K N 1.058 121.502 120.400 0.073 0.000 2.530 338 K HA 0.125 4.445 4.320 0.000 0.000 0.280 338 K C 1.286 177.948 176.600 0.104 0.000 1.004 338 K CA 1.269 57.599 56.287 0.071 0.000 1.071 338 K CB -0.752 31.807 32.500 0.098 0.000 0.876 338 K HN 0.854 nan 8.250 nan 0.000 0.487 339 G N 1.190 109.998 108.800 0.014 0.000 2.179 339 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 339 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 339 G C 0.024 174.850 174.900 -0.124 0.000 0.977 339 G CA 0.064 45.218 45.100 0.090 0.000 0.641 339 G HN 0.430 nan 8.290 nan 0.000 0.533 340 V N 1.085 120.776 119.914 -0.372 0.000 2.370 340 V HA 0.653 4.773 4.120 0.000 0.000 0.279 340 V C -0.314 175.400 176.094 -0.633 0.000 1.029 340 V CA -0.799 61.280 62.300 -0.367 0.000 0.870 340 V CB 0.845 32.449 31.823 -0.365 0.000 0.984 340 V HN 0.245 nan 8.190 nan 0.000 0.451 341 Y N 4.228 124.570 120.300 0.069 0.000 2.393 341 Y HA 0.620 5.170 4.550 0.000 0.000 0.341 341 Y C -0.485 175.597 175.900 0.303 0.000 0.988 341 Y CA -0.876 57.366 58.100 0.237 0.000 1.078 341 Y CB 1.735 40.252 38.460 0.096 0.000 1.203 341 Y HN 0.634 nan 8.280 nan 0.000 0.453 342 Y N 2.165 122.771 120.300 0.509 0.000 2.468 342 Y HA 0.679 5.229 4.550 0.000 0.000 0.342 342 Y C -1.186 175.033 175.900 0.532 0.000 1.021 342 Y CA -1.838 56.462 58.100 0.333 0.000 1.079 342 Y CB 1.740 40.312 38.460 0.186 0.000 1.226 342 Y HN 0.802 nan 8.280 nan 0.000 0.460 343 C N 6.550 125.625 119.300 -0.376 0.000 2.505 343 C HA 0.361 4.821 4.460 0.000 0.000 0.342 343 C C -1.333 173.283 174.990 -0.624 0.000 1.121 343 C CA -0.718 58.132 59.018 -0.281 0.000 1.306 343 C CB -0.061 27.900 27.740 0.368 0.000 1.897 343 C HN 0.887 nan 8.230 nan 0.000 0.446 344 D N 3.401 123.492 120.400 -0.515 0.000 2.280 344 D HA 0.300 4.940 4.640 0.000 0.000 0.243 344 D C 0.149 176.416 176.300 -0.055 0.000 1.129 344 D CA 0.253 54.121 54.000 -0.220 0.000 0.848 344 D CB 0.684 41.484 40.800 0.001 0.000 1.107 344 D HN 0.750 nan 8.370 nan 0.000 0.471 345 N N 2.547 121.260 118.700 0.021 0.000 2.451 345 N HA 0.142 4.882 4.740 0.000 0.000 0.271 345 N C 1.079 176.626 175.510 0.061 0.000 1.410 345 N CA -0.351 52.726 53.050 0.046 0.000 0.884 345 N CB 0.803 39.331 38.487 0.068 0.000 1.332 345 N HN 0.209 nan 8.380 nan 0.000 0.498 346 R N 0.422 120.965 120.500 0.071 0.000 2.073 346 R HA -0.077 4.263 4.340 0.000 0.000 0.234 346 R C 0.663 176.982 176.300 0.032 0.000 1.134 346 R CA 1.267 57.402 56.100 0.059 0.000 0.952 346 R CB -0.082 30.294 30.300 0.126 0.000 0.850 346 R HN 0.264 nan 8.270 nan 0.000 0.433 347 D N 0.309 120.737 120.400 0.046 0.000 2.224 347 D HA -0.034 4.606 4.640 0.000 0.000 0.205 347 D C 0.234 176.559 176.300 0.042 0.000 0.965 347 D CA 1.223 55.246 54.000 0.039 0.000 0.852 347 D CB 0.234 41.058 40.800 0.039 0.000 0.947 347 D HN 0.105 nan 8.370 nan 0.000 0.494 348 K N 0.868 121.301 120.400 0.055 0.000 2.827 348 K HA 0.283 4.603 4.320 0.000 0.000 0.186 348 K C -2.730 173.935 176.600 0.108 0.000 1.093 348 K CA -1.485 54.852 56.287 0.084 0.000 0.993 348 K CB 2.377 34.933 32.500 0.094 0.000 1.199 348 K HN -0.109 nan 8.250 nan 0.000 0.598 349 P HA -0.053 nan 4.420 nan 0.000 0.266 349 P C -0.104 177.324 177.300 0.212 0.000 1.193 349 P CA -0.126 63.048 63.100 0.124 0.000 0.770 349 P CB 0.472 32.218 31.700 0.078 0.000 0.836 350 I N 3.561 124.246 120.570 0.192 0.000 2.533 350 I HA 0.010 4.180 4.170 0.000 0.000 0.284 350 I C -0.065 176.294 176.117 0.402 0.000 1.109 350 I CA 0.275 61.681 61.300 0.177 0.000 1.412 350 I CB -1.005 36.790 38.000 -0.341 0.000 1.396 350 I HN 0.398 nan 8.210 nan 0.000 0.543 351 Y N 5.902 126.375 120.300 0.288 0.000 2.344 351 Y HA 0.147 4.697 4.550 0.000 0.000 0.328 351 Y C 1.234 177.182 175.900 0.080 0.000 1.067 351 Y CA -1.329 56.852 58.100 0.135 0.000 1.247 351 Y CB 1.297 39.761 38.460 0.007 0.000 1.113 351 Y HN 0.708 nan 8.280 nan 0.000 0.465 352 T N 1.240 115.792 114.554 -0.004 0.000 3.052 352 T HA -0.123 4.227 4.350 0.000 0.000 0.270 352 T C 1.259 175.791 174.700 -0.279 0.000 1.147 352 T CA 1.420 63.489 62.100 -0.051 0.000 1.089 352 T CB -0.185 68.676 68.868 -0.011 0.000 0.875 352 T HN 0.631 nan 8.240 nan 0.000 0.541 353 L N -0.483 120.318 121.223 -0.703 0.000 2.592 353 L HA 0.255 4.595 4.340 0.000 0.000 0.227 353 L C 2.645 179.220 176.870 -0.491 0.000 1.127 353 L CA 0.246 54.715 54.840 -0.620 0.000 0.884 353 L CB -0.248 41.332 42.059 -0.798 0.000 1.065 353 L HN 0.283 nan 8.230 nan 0.000 0.457 354 Q N -0.637 118.806 119.800 -0.596 0.000 2.349 354 Q HA 0.090 4.430 4.340 0.000 0.000 0.209 354 Q C -0.580 175.115 176.000 -0.507 0.000 0.920 354 Q CA 0.638 56.093 55.803 -0.579 0.000 0.901 354 Q CB 0.684 28.927 28.738 -0.825 0.000 1.021 354 Q HN 0.390 nan 8.270 nan 0.000 0.519 355 Y N -2.357 117.909 120.300 -0.057 0.000 2.677 355 Y HA 0.658 5.208 4.550 0.000 0.000 0.334 355 Y C 0.528 176.394 175.900 -0.056 0.000 1.154 355 Y CA -1.792 56.283 58.100 -0.041 0.000 1.070 355 Y CB -0.279 38.168 38.460 -0.022 0.000 1.294 355 Y HN -0.087 nan 8.280 nan 0.000 0.475 356 G N 0.113 109.016 108.800 0.172 0.000 2.785 356 G HA2 -0.044 3.916 3.960 0.000 0.000 0.256 356 G HA3 -0.044 3.916 3.960 0.000 0.000 0.256 356 G C -0.274 174.680 174.900 0.090 0.000 1.248 356 G CA -0.426 44.722 45.100 0.079 0.000 0.914 356 G HN 0.896 nan 8.290 nan 0.000 0.580 357 N N -1.978 116.747 118.700 0.042 0.000 2.441 357 N HA 0.221 4.961 4.740 0.000 0.000 0.251 357 N C -0.245 175.299 175.510 0.056 0.000 1.242 357 N CA -0.403 52.675 53.050 0.046 0.000 0.898 357 N CB 0.444 38.940 38.487 0.016 0.000 1.100 357 N HN 0.158 nan 8.380 nan 0.000 0.443 358 V N 0.532 120.501 119.914 0.091 0.000 2.815 358 V HA 0.752 4.872 4.120 0.000 0.000 0.314 358 V C 0.637 176.881 176.094 0.249 0.000 1.064 358 V CA -0.702 61.655 62.300 0.095 0.000 0.952 358 V CB 1.718 33.531 31.823 -0.017 0.000 1.020 358 V HN 0.831 nan 8.190 nan 0.000 0.439 359 G N 0.751 109.680 108.800 0.215 0.000 2.612 359 G HA2 0.651 4.611 3.960 0.000 0.000 0.298 359 G HA3 0.651 4.611 3.960 0.000 0.000 0.298 359 G C -1.934 173.106 174.900 0.234 0.000 1.336 359 G CA -0.564 44.638 45.100 0.171 0.000 0.953 359 G HN 0.475 nan 8.290 nan 0.000 0.482 360 F N 1.968 121.906 119.950 -0.020 0.000 2.408 360 F HA 0.657 5.184 4.527 0.000 0.000 0.344 360 F C -0.276 175.495 175.800 -0.048 0.000 1.112 360 F CA -0.509 57.510 58.000 0.032 0.000 1.096 360 F CB 1.729 40.694 39.000 -0.057 0.000 1.129 360 F HN 0.287 nan 8.300 nan 0.000 0.486 361 V N 6.435 126.063 119.914 -0.477 0.000 2.555 361 V HA 0.604 4.724 4.120 0.000 0.000 0.302 361 V C -0.868 175.010 176.094 -0.361 0.000 1.038 361 V CA -0.871 61.264 62.300 -0.274 0.000 0.887 361 V CB 1.674 33.414 31.823 -0.138 0.000 0.991 361 V HN 0.572 nan 8.190 nan 0.000 0.434 362 V N 3.735 123.534 119.914 -0.191 0.000 2.525 362 V HA 0.467 4.587 4.120 0.000 0.000 0.299 362 V C -0.414 175.478 176.094 -0.336 0.000 1.034 362 V CA -0.648 61.468 62.300 -0.307 0.000 0.863 362 V CB 2.011 33.659 31.823 -0.291 0.000 0.999 362 V HN 0.890 nan 8.190 nan 0.000 0.423 363 N N 6.743 125.104 118.700 -0.566 0.000 2.558 363 N HA 0.376 5.116 4.740 0.000 0.000 0.242 363 N C -2.776 172.447 175.510 -0.479 0.000 0.979 363 N CA -1.649 51.041 53.050 -0.599 0.000 0.931 363 N CB 2.551 40.354 38.487 -1.140 0.000 1.122 363 N HN 0.341 nan 8.380 nan 0.000 0.508 364 P HA 0.144 nan 4.420 nan 0.000 0.275 364 P C 0.152 177.379 177.300 -0.121 0.000 1.227 364 P CA -0.159 62.812 63.100 -0.214 0.000 0.781 364 P CB 1.984 33.555 31.700 -0.215 0.000 0.906 365 K N 1.582 121.951 120.400 -0.051 0.000 2.211 365 K HA 0.089 4.409 4.320 0.000 0.000 0.201 365 K C -0.093 176.501 176.600 -0.010 0.000 1.052 365 K CA 0.879 57.145 56.287 -0.035 0.000 0.973 365 K CB 0.339 32.827 32.500 -0.019 0.000 0.766 365 K HN 0.424 nan 8.250 nan 0.000 0.466 366 T N 0.603 115.171 114.554 0.023 0.000 2.916 366 T HA 0.418 4.768 4.350 0.000 0.000 0.298 366 T C -1.543 173.186 174.700 0.048 0.000 1.031 366 T CA -0.712 61.394 62.100 0.009 0.000 0.993 366 T CB 2.325 71.181 68.868 -0.020 0.000 1.045 366 T HN -0.190 nan 8.240 nan 0.000 0.454 367 V N 4.124 124.045 119.914 0.012 0.000 2.419 367 V HA 0.412 4.532 4.120 0.000 0.000 0.287 367 V C -0.361 175.711 176.094 -0.036 0.000 1.017 367 V CA -1.107 61.208 62.300 0.025 0.000 0.844 367 V CB 1.515 33.342 31.823 0.007 0.000 1.011 367 V HN 0.771 nan 8.190 nan 0.000 0.429 368 N N 2.158 120.810 118.700 -0.081 0.000 2.379 368 N HA 0.284 5.024 4.740 0.000 0.000 0.260 368 N C 0.016 175.482 175.510 -0.074 0.000 1.254 368 N CA -0.571 52.423 53.050 -0.092 0.000 0.958 368 N CB 0.626 39.029 38.487 -0.140 0.000 1.208 368 N HN 0.730 nan 8.380 nan 0.000 0.532 369 Q N 0.800 120.561 119.800 -0.065 0.000 2.337 369 Q HA 0.054 4.394 4.340 0.000 0.000 0.270 369 Q C -0.462 175.504 176.000 -0.056 0.000 1.002 369 Q CA 0.362 56.135 55.803 -0.050 0.000 0.888 369 Q CB 0.035 28.749 28.738 -0.039 0.000 1.222 369 Q HN 0.456 nan 8.270 nan 0.000 0.400 370 N N 0.735 119.409 118.700 -0.042 0.000 2.776 370 N HA -0.198 4.542 4.740 0.000 0.000 0.249 370 N C -1.321 174.158 175.510 -0.052 0.000 1.111 370 N CA 0.955 53.983 53.050 -0.038 0.000 0.711 370 N CB -1.729 36.738 38.487 -0.032 0.000 1.065 370 N HN 0.657 nan 8.380 nan 0.000 0.556 371 A N 0.830 123.618 122.820 -0.053 0.000 2.371 371 A HA 0.662 4.982 4.320 0.000 0.000 0.257 371 A C 0.884 178.456 177.584 -0.020 0.000 1.089 371 A CA 0.139 52.160 52.037 -0.027 0.000 0.794 371 A CB 0.648 19.672 19.000 0.039 0.000 1.029 371 A HN 0.470 nan 8.150 nan 0.000 0.488 372 R N 0.819 121.337 120.500 0.031 0.000 2.712 372 R HA 0.614 4.954 4.340 0.000 0.000 0.272 372 R C -2.140 174.195 176.300 0.059 0.000 1.032 372 R CA -0.925 55.172 56.100 -0.005 0.000 0.874 372 R CB 0.891 31.209 30.300 0.030 0.000 1.256 372 R HN 0.458 nan 8.270 nan 0.000 0.468 373 L N 2.339 123.580 121.223 0.031 0.000 2.305 373 L HA 0.424 4.764 4.340 0.000 0.000 0.284 373 L C -0.858 176.085 176.870 0.121 0.000 1.013 373 L CA -1.370 53.518 54.840 0.080 0.000 0.819 373 L CB 1.714 43.824 42.059 0.084 0.000 1.227 373 L HN 0.402 nan 8.230 nan 0.000 0.417 374 L N 5.032 126.344 121.223 0.148 0.000 2.257 374 L HA 0.424 4.764 4.340 0.000 0.000 0.290 374 L C 0.120 177.062 176.870 0.120 0.000 1.044 374 L CA -0.140 54.821 54.840 0.202 0.000 0.810 374 L CB 1.102 43.365 42.059 0.341 0.000 1.193 374 L HN 0.531 nan 8.230 nan 0.000 0.425 375 M N 2.805 122.398 119.600 -0.013 0.000 2.238 375 M HA 0.524 5.004 4.480 0.000 0.000 0.350 375 M C 0.514 176.527 176.300 -0.479 0.000 1.138 375 M CA -0.340 54.775 55.300 -0.309 0.000 1.040 375 M CB 1.483 33.854 32.600 -0.381 0.000 1.639 375 M HN 0.595 nan 8.290 nan 0.000 0.451 376 G N 3.420 111.805 108.800 -0.692 0.000 2.544 376 G HA2 0.678 4.638 3.960 0.000 0.000 0.313 376 G HA3 0.678 4.638 3.960 0.000 0.000 0.313 376 G C -1.813 172.707 174.900 -0.633 0.000 1.316 376 G CA -0.213 44.278 45.100 -1.014 0.000 0.944 376 G HN 0.560 nan 8.290 nan 0.000 0.489 377 Y N 0.138 120.502 120.300 0.106 0.000 2.485 377 Y HA 0.584 5.134 4.550 0.000 0.000 0.345 377 Y C 0.266 176.427 175.900 0.435 0.000 0.998 377 Y CA -1.040 57.304 58.100 0.406 0.000 1.059 377 Y CB 2.694 41.521 38.460 0.612 0.000 1.234 377 Y HN 0.511 nan 8.280 nan 0.000 0.461 378 E N 2.645 123.184 120.200 0.564 0.000 2.191 378 E HA 0.461 4.811 4.350 0.000 0.000 0.263 378 E C -1.872 174.902 176.600 0.290 0.000 0.881 378 E CA -0.668 55.902 56.400 0.283 0.000 0.757 378 E CB 1.260 31.150 29.700 0.318 0.000 1.147 378 E HN 0.585 nan 8.360 nan 0.000 0.414 379 Y N 1.735 122.053 120.300 0.030 0.000 2.670 379 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 379 Y C -1.974 173.898 175.900 -0.046 0.000 1.185 379 Y CA -1.469 56.559 58.100 -0.120 0.000 1.053 379 Y CB 0.733 38.993 38.460 -0.332 0.000 1.298 379 Y HN 0.200 nan 8.280 nan 0.000 0.459 380 F N 0.691 120.761 119.950 0.200 0.000 2.492 380 F HA 0.805 5.332 4.527 0.000 0.000 0.327 380 F C 0.211 176.083 175.800 0.120 0.000 1.079 380 F CA -0.888 57.170 58.000 0.096 0.000 0.967 380 F CB 2.181 41.178 39.000 -0.005 0.000 1.169 380 F HN 0.751 nan 8.300 nan 0.000 0.472 381 T N 0.748 115.457 114.554 0.258 0.000 2.885 381 T HA 0.488 4.838 4.350 0.000 0.000 0.322 381 T C -1.115 173.628 174.700 0.072 0.000 1.387 381 T CA -0.676 61.519 62.100 0.158 0.000 1.041 381 T CB 1.057 69.992 68.868 0.111 0.000 1.287 381 T HN 0.717 nan 8.240 nan 0.000 0.491 382 S N 2.876 118.612 115.700 0.059 0.000 2.586 382 S HA 0.434 4.904 4.470 0.000 0.000 0.274 382 S C 1.313 175.926 174.600 0.022 0.000 1.281 382 S CA -0.761 57.451 58.200 0.019 0.000 1.035 382 S CB 1.262 64.472 63.200 0.016 0.000 0.962 382 S HN 0.809 nan 8.310 nan 0.000 0.512 383 R N 1.190 121.691 120.500 0.002 0.000 2.105 383 R HA -0.004 4.336 4.340 0.000 0.000 0.239 383 R C 1.303 177.617 176.300 0.023 0.000 1.135 383 R CA 1.798 57.900 56.100 0.003 0.000 0.967 383 R CB -0.987 29.317 30.300 0.007 0.000 0.861 383 R HN 0.925 nan 8.270 nan 0.000 0.442 384 T N 0.000 114.569 114.554 0.025 0.000 3.816 384 T HA 0.000 4.350 4.350 0.000 0.000 0.228 384 T CA 0.000 62.118 62.100 0.030 0.000 1.349 384 T CB 0.000 68.882 68.868 0.024 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658