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 1h6d_1_L DATA FIRST_RESID 53 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y 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 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.584 177.584 -0.001 0.000 1.274 53 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 53 A CB 0.000 19.000 19.000 0.000 0.000 0.831 54 T N -0.938 113.616 114.554 -0.001 0.000 2.916 54 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 54 T C -0.185 174.514 174.700 -0.002 0.000 1.055 54 T CA -0.655 61.444 62.100 -0.001 0.000 1.009 54 T CB 1.277 70.144 68.868 -0.001 0.000 1.118 54 T HN 0.472 nan 8.240 nan 0.000 0.497 55 L N 2.757 123.978 121.223 -0.003 0.000 2.467 55 L HA 0.341 4.681 4.340 -0.000 0.000 0.270 55 L C -1.313 175.555 176.870 -0.003 0.000 1.205 55 L CA -1.669 53.169 54.840 -0.004 0.000 0.828 55 L CB 0.093 42.149 42.059 -0.006 0.000 1.101 55 L HN 0.618 nan 8.230 nan 0.000 0.479 56 P HA 0.056 nan 4.420 nan 0.000 0.272 56 P C 0.048 177.346 177.300 -0.003 0.000 1.230 56 P CA -0.352 62.747 63.100 -0.002 0.000 0.788 56 P CB 0.939 32.638 31.700 -0.002 0.000 0.949 57 A N 2.440 125.260 122.820 -0.001 0.000 1.883 57 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 57 A C 2.356 179.938 177.584 -0.003 0.000 1.186 57 A CA 2.262 54.299 52.037 -0.001 0.000 0.624 57 A CB -1.854 17.147 19.000 0.002 0.000 0.822 57 A HN 0.677 nan 8.150 nan 0.000 0.444 58 G N -0.517 108.281 108.800 -0.004 0.000 2.476 58 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.218 58 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.218 58 G C 1.758 176.650 174.900 -0.014 0.000 1.164 58 G CA 1.789 46.884 45.100 -0.008 0.000 0.768 58 G HN 0.872 nan 8.290 nan 0.000 0.560 59 A N 1.127 123.938 122.820 -0.015 0.000 1.873 59 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 59 A C 2.730 180.305 177.584 -0.014 0.000 1.186 59 A CA 2.494 54.521 52.037 -0.018 0.000 0.616 59 A CB -0.762 18.227 19.000 -0.017 0.000 0.823 59 A HN 0.802 nan 8.150 nan 0.000 0.442 60 S N -0.434 115.260 115.700 -0.010 0.000 2.474 60 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 60 S C 1.564 176.160 174.600 -0.007 0.000 0.997 60 S CA 1.237 59.432 58.200 -0.008 0.000 0.949 60 S CB -0.390 62.806 63.200 -0.005 0.000 0.766 60 S HN 0.695 nan 8.310 nan 0.000 0.517 61 Q N 0.714 120.509 119.800 -0.008 0.000 2.425 61 Q HA 0.239 4.579 4.340 -0.000 0.000 0.204 61 Q C -0.332 175.663 176.000 -0.008 0.000 0.933 61 Q CA -0.058 55.741 55.803 -0.006 0.000 0.939 61 Q CB 0.243 28.979 28.738 -0.005 0.000 1.044 61 Q HN 0.402 nan 8.270 nan 0.000 0.513 62 V N 3.700 123.607 119.914 -0.012 0.000 2.479 62 V HA 0.070 4.190 4.120 -0.000 0.000 0.281 62 V C -1.916 174.172 176.094 -0.011 0.000 1.031 62 V CA -1.172 61.120 62.300 -0.013 0.000 1.038 62 V CB 0.018 31.830 31.823 -0.019 0.000 0.981 62 V HN 0.125 nan 8.190 nan 0.000 0.478 63 P HA 0.137 nan 4.420 nan 0.000 0.269 63 P C 0.865 178.160 177.300 -0.008 0.000 1.209 63 P CA -0.088 63.008 63.100 -0.007 0.000 0.776 63 P CB 0.411 32.108 31.700 -0.006 0.000 0.876 64 T N -2.959 111.590 114.554 -0.007 0.000 3.107 64 T HA 0.092 4.442 4.350 -0.000 0.000 0.249 64 T C 0.657 175.353 174.700 -0.007 0.000 1.096 64 T CA 0.019 62.114 62.100 -0.007 0.000 1.012 64 T CB -0.707 68.157 68.868 -0.007 0.000 0.977 64 T HN 0.532 nan 8.240 nan 0.000 0.527 65 T N -0.371 114.179 114.554 -0.006 0.000 2.950 65 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 65 T C -3.126 171.571 174.700 -0.005 0.000 1.035 65 T CA -2.215 59.882 62.100 -0.005 0.000 1.028 65 T CB 0.859 69.725 68.868 -0.004 0.000 1.109 65 T HN -0.176 nan 8.240 nan 0.000 0.514 66 P HA 0.462 nan 4.420 nan 0.000 0.261 66 P C -1.089 176.209 177.300 -0.004 0.000 1.183 66 P CA 0.080 63.178 63.100 -0.004 0.000 0.761 66 P CB 0.118 31.817 31.700 -0.003 0.000 0.785 67 A N 2.870 125.687 122.820 -0.004 0.000 2.589 67 A HA 0.661 4.981 4.320 -0.000 0.000 0.296 67 A C 0.057 177.639 177.584 -0.003 0.000 1.062 67 A CA -0.331 51.705 52.037 -0.003 0.000 0.686 67 A CB 1.088 20.085 19.000 -0.004 0.000 1.282 67 A HN 0.568 nan 8.150 nan 0.000 0.404 68 G N 0.883 109.682 108.800 -0.001 0.000 2.614 68 G HA2 0.505 4.465 3.960 -0.000 0.000 0.239 68 G HA3 0.505 4.465 3.960 -0.000 0.000 0.239 68 G C -0.146 174.753 174.900 -0.001 0.000 1.240 68 G CA -0.211 44.889 45.100 0.000 0.000 0.842 68 G HN 0.698 nan 8.290 nan 0.000 0.584 69 R N 0.159 120.658 120.500 -0.001 0.000 2.855 69 R HA 0.475 4.815 4.340 -0.000 0.000 0.266 69 R C -1.994 174.308 176.300 0.004 0.000 1.034 69 R CA -1.310 54.788 56.100 -0.003 0.000 0.944 69 R CB 0.715 31.008 30.300 -0.012 0.000 1.219 69 R HN 0.576 nan 8.270 nan 0.000 0.474 70 P HA 0.190 nan 4.420 nan 0.000 0.273 70 P C -0.358 176.959 177.300 0.028 0.000 1.250 70 P CA -0.629 62.483 63.100 0.021 0.000 0.793 70 P CB 0.417 32.135 31.700 0.029 0.000 1.011 71 M N 2.521 122.147 119.600 0.043 0.000 2.269 71 M HA 0.150 4.630 4.480 -0.000 0.000 0.350 71 M C -1.926 174.421 176.300 0.078 0.000 1.429 71 M CA -1.543 53.789 55.300 0.052 0.000 1.063 71 M CB -0.549 32.084 32.600 0.055 0.000 1.841 71 M HN 0.231 nan 8.290 nan 0.000 0.455 72 P HA 0.034 nan 4.420 nan 0.000 0.272 72 P C -1.130 176.295 177.300 0.209 0.000 1.240 72 P CA -0.174 62.976 63.100 0.083 0.000 0.791 72 P CB 0.243 31.968 31.700 0.041 0.000 0.978 73 Y N -0.285 120.020 120.300 0.009 0.000 2.497 73 Y HA 0.263 4.813 4.550 -0.000 0.000 0.334 73 Y C 1.113 177.022 175.900 0.015 0.000 1.199 73 Y CA -1.001 57.106 58.100 0.011 0.000 1.425 73 Y CB -0.260 38.205 38.460 0.009 0.000 1.291 73 Y HN 0.380 nan 8.280 nan 0.000 0.562 74 A N 4.870 127.772 122.820 0.138 0.000 2.274 74 A HA 0.543 4.863 4.320 -0.000 0.000 0.309 74 A C 0.561 178.190 177.584 0.076 0.000 1.226 74 A CA -0.591 51.498 52.037 0.086 0.000 0.853 74 A CB -0.378 18.651 19.000 0.049 0.000 1.146 74 A HN 0.832 nan 8.150 nan 0.000 0.518 75 I N -0.198 120.422 120.570 0.083 0.000 4.025 75 I HA 0.454 4.624 4.170 -0.000 0.000 0.336 75 I C 0.234 176.394 176.117 0.071 0.000 1.390 75 I CA -0.540 60.808 61.300 0.080 0.000 1.099 75 I CB -0.136 37.922 38.000 0.097 0.000 1.049 75 I HN 0.588 nan 8.210 nan 0.000 0.394 76 R N -0.452 120.085 120.500 0.062 0.000 2.692 76 R HA 0.653 4.993 4.340 -0.000 0.000 0.269 76 R C -3.336 172.991 176.300 0.045 0.000 1.030 76 R CA -1.721 54.413 56.100 0.056 0.000 0.882 76 R CB -0.807 29.530 30.300 0.062 0.000 1.250 76 R HN -0.268 nan 8.270 nan 0.000 0.465 77 P HA 0.061 nan 4.420 nan 0.000 0.261 77 P C -0.609 176.705 177.300 0.023 0.000 1.203 77 P CA 0.281 63.398 63.100 0.029 0.000 0.767 77 P CB 0.355 32.073 31.700 0.030 0.000 0.785 78 M N 6.020 125.629 119.600 0.016 0.000 2.274 78 M HA 0.300 4.779 4.480 -0.000 0.000 0.344 78 M C -2.011 174.284 176.300 -0.009 0.000 1.161 78 M CA -2.621 52.687 55.300 0.013 0.000 1.126 78 M CB 0.398 33.010 32.600 0.019 0.000 1.522 78 M HN 0.147 nan 8.290 nan 0.000 0.461 79 P HA 0.164 nan 4.420 nan 0.000 0.271 79 P C -0.585 176.696 177.300 -0.032 0.000 1.218 79 P CA 0.189 63.279 63.100 -0.018 0.000 0.780 79 P CB 1.380 33.087 31.700 0.011 0.000 0.901 80 E N 0.891 121.045 120.200 -0.076 0.000 2.870 80 E HA 0.071 4.420 4.350 -0.000 0.000 0.185 80 E C -0.289 176.309 176.600 -0.003 0.000 1.084 80 E CA 0.196 56.563 56.400 -0.054 0.000 1.246 80 E CB 0.317 29.944 29.700 -0.122 0.000 1.382 80 E HN 0.664 nan 8.360 nan 0.000 0.492 81 D N -1.607 118.789 120.400 -0.007 0.000 2.664 81 D HA 0.345 4.985 4.640 -0.000 0.000 0.292 81 D C -0.446 175.922 176.300 0.113 0.000 1.214 81 D CA -0.799 53.252 54.000 0.086 0.000 0.932 81 D CB 1.089 41.984 40.800 0.159 0.000 1.420 81 D HN -0.213 nan 8.370 nan 0.000 0.471 82 R N 0.074 120.657 120.500 0.140 0.000 2.734 82 R HA 0.214 4.554 4.340 -0.000 0.000 0.395 82 R C 0.769 177.175 176.300 0.177 0.000 1.096 82 R CA -0.208 55.992 56.100 0.168 0.000 1.071 82 R CB 0.236 30.613 30.300 0.129 0.000 1.348 82 R HN 0.688 nan 8.270 nan 0.000 0.600 83 R N -1.207 119.415 120.500 0.205 0.000 2.148 83 R HA 0.084 4.424 4.340 -0.000 0.000 0.223 83 R C 0.202 176.626 176.300 0.207 0.000 1.088 83 R CA 0.659 56.866 56.100 0.177 0.000 0.985 83 R CB -0.018 30.381 30.300 0.164 0.000 0.880 83 R HN -0.068 nan 8.270 nan 0.000 0.451 84 F N 2.209 122.221 119.950 0.104 0.000 2.391 84 F HA 0.488 5.015 4.527 -0.000 0.000 0.359 84 F C 0.167 176.025 175.800 0.098 0.000 1.122 84 F CA -0.813 57.223 58.000 0.060 0.000 1.120 84 F CB 1.340 40.374 39.000 0.057 0.000 1.142 84 F HN 0.063 nan 8.300 nan 0.000 0.483 85 G N 5.369 113.981 108.800 -0.312 0.000 2.332 85 G HA2 0.373 4.333 3.960 -0.000 0.000 0.310 85 G HA3 0.373 4.333 3.960 -0.000 0.000 0.310 85 G C -1.841 172.905 174.900 -0.257 0.000 1.123 85 G CA -0.258 44.748 45.100 -0.156 0.000 0.873 85 G HN 0.569 nan 8.290 nan 0.000 0.460 86 Y N 0.485 120.768 120.300 -0.027 0.000 2.487 86 Y HA 0.573 5.123 4.550 -0.000 0.000 0.337 86 Y C 0.498 176.391 175.900 -0.012 0.000 1.076 86 Y CA -0.520 57.609 58.100 0.048 0.000 1.115 86 Y CB 2.572 41.214 38.460 0.302 0.000 1.235 86 Y HN 0.688 nan 8.280 nan 0.000 0.468 87 A N 4.232 127.178 122.820 0.210 0.000 2.293 87 A HA 0.589 4.909 4.320 -0.000 0.000 0.312 87 A C -1.182 176.513 177.584 0.186 0.000 1.309 87 A CA -0.601 51.508 52.037 0.120 0.000 0.839 87 A CB -0.089 18.940 19.000 0.047 0.000 1.155 87 A HN 0.534 nan 8.150 nan 0.000 0.501 88 I N 3.541 124.175 120.570 0.106 0.000 2.352 88 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 88 I C -0.119 175.999 176.117 0.002 0.000 1.036 88 I CA -0.280 61.055 61.300 0.059 0.000 1.336 88 I CB 0.902 38.872 38.000 -0.050 0.000 1.407 88 I HN 0.272 nan 8.210 nan 0.000 0.497 89 V N 5.175 125.076 119.914 -0.021 0.000 2.328 89 V HA 0.747 4.867 4.120 -0.000 0.000 0.278 89 V C 0.539 176.554 176.094 -0.133 0.000 1.021 89 V CA -0.502 61.738 62.300 -0.101 0.000 0.838 89 V CB 0.803 32.501 31.823 -0.209 0.000 0.999 89 V HN 1.068 nan 8.190 nan 0.000 0.447 90 G N 4.949 113.699 108.800 -0.083 0.000 3.035 90 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.674 90 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.674 90 G C -0.653 174.211 174.900 -0.060 0.000 1.159 90 G CA -0.929 44.135 45.100 -0.059 0.000 1.098 90 G HN 0.690 nan 8.290 nan 0.000 0.473 91 L N 2.579 123.781 121.223 -0.036 0.000 2.583 91 L HA 0.453 4.793 4.340 -0.000 0.000 0.239 91 L C 1.484 178.352 176.870 -0.003 0.000 1.347 91 L CA 0.267 55.085 54.840 -0.037 0.000 1.246 91 L CB -0.376 41.663 42.059 -0.033 0.000 1.496 91 L HN 0.618 nan 8.230 nan 0.000 0.413 92 G N -0.156 108.650 108.800 0.011 0.000 2.702 92 G HA2 0.179 4.139 3.960 -0.000 0.000 0.254 92 G HA3 0.179 4.139 3.960 -0.000 0.000 0.254 92 G C 0.660 175.604 174.900 0.072 0.000 1.380 92 G CA -0.444 44.693 45.100 0.063 0.000 1.042 92 G HN 0.289 nan 8.290 nan 0.000 0.557 93 K N -1.634 118.840 120.400 0.124 0.000 2.044 93 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 93 K C 2.069 178.757 176.600 0.147 0.000 1.049 93 K CA 1.673 58.038 56.287 0.130 0.000 0.927 93 K CB -0.372 32.223 32.500 0.158 0.000 0.713 93 K HN 0.439 nan 8.250 nan 0.000 0.443 94 Y N 0.572 120.892 120.300 0.033 0.000 2.263 94 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 94 Y C 1.939 177.767 175.900 -0.119 0.000 1.130 94 Y CA 0.965 59.051 58.100 -0.023 0.000 1.179 94 Y CB -0.460 38.018 38.460 0.030 0.000 0.998 94 Y HN 0.169 nan 8.280 nan 0.000 0.532 95 A N 0.097 122.839 122.820 -0.129 0.000 1.877 95 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 95 A C 2.211 179.645 177.584 -0.250 0.000 1.186 95 A CA 1.954 53.832 52.037 -0.265 0.000 0.620 95 A CB -1.028 17.866 19.000 -0.177 0.000 0.822 95 A HN 0.485 nan 8.150 nan 0.000 0.443 96 L N -1.309 119.832 121.223 -0.137 0.000 2.270 96 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 96 L C 2.070 178.891 176.870 -0.081 0.000 1.104 96 L CA 1.073 55.863 54.840 -0.083 0.000 0.804 96 L CB -0.498 41.555 42.059 -0.009 0.000 0.937 96 L HN 0.389 nan 8.230 nan 0.000 0.450 97 N N -1.086 117.545 118.700 -0.114 0.000 2.251 97 N HA -0.100 4.640 4.740 -0.000 0.000 0.181 97 N C 1.825 177.164 175.510 -0.284 0.000 1.019 97 N CA 0.791 53.774 53.050 -0.111 0.000 0.862 97 N CB 0.252 38.727 38.487 -0.020 0.000 0.992 97 N HN 0.220 nan 8.380 nan 0.000 0.429 98 Q N -0.313 119.161 119.800 -0.544 0.000 2.548 98 Q HA 0.207 4.547 4.340 -0.000 0.000 0.230 98 Q C 1.871 177.358 176.000 -0.856 0.000 0.899 98 Q CA 0.284 55.517 55.803 -0.951 0.000 0.936 98 Q CB 0.095 27.959 28.738 -1.457 0.000 1.114 98 Q HN 0.237 nan 8.270 nan 0.000 0.606 99 I N 1.237 121.331 120.570 -0.793 0.000 2.110 99 I HA -0.192 3.978 4.170 -0.000 0.000 0.236 99 I C 2.339 178.323 176.117 -0.220 0.000 1.068 99 I CA 0.957 61.954 61.300 -0.506 0.000 1.333 99 I CB -1.167 36.509 38.000 -0.540 0.000 1.054 99 I HN 0.124 nan 8.210 nan 0.000 0.402 100 L N 0.908 122.006 121.223 -0.209 0.000 2.013 100 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 100 L C -0.283 176.570 176.870 -0.029 0.000 1.073 100 L CA 2.438 57.142 54.840 -0.227 0.000 0.753 100 L CB -2.334 39.286 42.059 -0.731 0.000 0.890 100 L HN 0.154 nan 8.230 nan 0.000 0.432 101 P HA -0.066 nan 4.420 nan 0.000 0.223 101 P C 1.481 178.805 177.300 0.041 0.000 1.151 101 P CA 1.401 64.558 63.100 0.096 0.000 0.787 101 P CB -0.139 31.560 31.700 -0.000 0.000 0.788 102 G N -1.904 106.851 108.800 -0.075 0.000 2.534 102 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 102 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 102 G C 1.054 175.910 174.900 -0.075 0.000 1.128 102 G CA 0.015 45.064 45.100 -0.084 0.000 0.784 102 G HN 0.171 nan 8.290 nan 0.000 0.542 103 F N 1.660 121.595 119.950 -0.025 0.000 2.234 103 F HA 0.084 4.611 4.527 -0.000 0.000 0.299 103 F C 2.913 178.741 175.800 0.047 0.000 1.087 103 F CA 0.751 58.754 58.000 0.006 0.000 1.340 103 F CB -0.059 38.933 39.000 -0.013 0.000 1.031 103 F HN 0.222 nan 8.300 nan 0.000 0.500 104 A N 0.182 123.139 122.820 0.229 0.000 1.917 104 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 104 A C 2.462 180.110 177.584 0.107 0.000 1.182 104 A CA 1.934 54.066 52.037 0.158 0.000 0.633 104 A CB -1.583 17.494 19.000 0.129 0.000 0.819 104 A HN 0.389 nan 8.150 nan 0.000 0.448 105 G N -1.766 107.084 108.800 0.084 0.000 2.920 105 G HA2 0.171 4.131 3.960 -0.000 0.000 0.208 105 G HA3 0.171 4.131 3.960 -0.000 0.000 0.208 105 G C 0.523 175.445 174.900 0.037 0.000 1.159 105 G CA 0.459 45.594 45.100 0.060 0.000 0.784 105 G HN 0.492 nan 8.290 nan 0.000 0.535 106 C N 0.043 119.368 119.300 0.042 0.000 2.700 106 C HA 0.233 4.692 4.460 -0.000 0.000 0.397 106 C C 1.559 176.543 174.990 -0.009 0.000 1.301 106 C CA -0.002 59.030 59.018 0.023 0.000 2.219 106 C CB 0.965 28.745 27.740 0.067 0.000 2.699 106 C HN 0.566 nan 8.230 nan 0.000 0.669 107 Q N -0.373 119.367 119.800 -0.100 0.000 2.217 107 Q HA 0.144 4.484 4.340 -0.000 0.000 0.217 107 Q C 0.281 175.913 176.000 -0.614 0.000 0.844 107 Q CA 0.551 56.156 55.803 -0.330 0.000 0.957 107 Q CB 0.420 28.904 28.738 -0.424 0.000 1.127 107 Q HN 0.786 nan 8.270 nan 0.000 0.503 108 H N -1.722 117.409 119.070 0.101 0.000 3.627 108 H HA 0.310 4.866 4.556 -0.000 0.000 0.262 108 H C -0.390 175.074 175.328 0.228 0.000 1.166 108 H CA -0.043 56.079 56.048 0.123 0.000 1.122 108 H CB 1.125 30.922 29.762 0.058 0.000 1.787 108 H HN -0.082 nan 8.280 nan 0.000 0.783 109 S N 1.428 117.340 115.700 0.353 0.000 2.566 109 S HA 0.752 5.222 4.470 -0.000 0.000 0.298 109 S C 0.139 175.058 174.600 0.532 0.000 1.083 109 S CA -0.929 57.590 58.200 0.532 0.000 0.978 109 S CB 2.842 66.399 63.200 0.595 0.000 1.073 109 S HN 0.478 nan 8.310 nan 0.000 0.491 110 R N 0.160 120.978 120.500 0.530 0.000 2.764 110 R HA 0.646 4.986 4.340 -0.000 0.000 0.270 110 R C -1.768 174.472 176.300 -0.099 0.000 1.014 110 R CA -0.947 55.287 56.100 0.224 0.000 0.904 110 R CB 0.668 31.047 30.300 0.133 0.000 1.236 110 R HN 0.532 nan 8.270 nan 0.000 0.466 111 I N 1.889 122.190 120.570 -0.448 0.000 2.312 111 I HA 0.154 4.323 4.170 -0.000 0.000 0.291 111 I C 0.567 176.575 176.117 -0.181 0.000 1.031 111 I CA -0.165 60.815 61.300 -0.533 0.000 1.293 111 I CB 1.647 39.252 38.000 -0.657 0.000 1.403 111 I HN 0.852 nan 8.210 nan 0.000 0.484 112 E N 5.183 125.331 120.200 -0.087 0.000 2.244 112 E HA 0.327 4.677 4.350 -0.000 0.000 0.196 112 E C 0.081 176.682 176.600 0.001 0.000 0.939 112 E CA 0.360 56.743 56.400 -0.030 0.000 0.884 112 E CB 0.636 30.323 29.700 -0.021 0.000 0.850 112 E HN 0.719 nan 8.360 nan 0.000 0.481 113 A N -0.312 122.514 122.820 0.010 0.000 2.593 113 A HA 0.704 5.023 4.320 -0.000 0.000 0.290 113 A C -1.661 175.954 177.584 0.051 0.000 1.126 113 A CA -0.758 51.324 52.037 0.075 0.000 0.695 113 A CB 1.021 20.119 19.000 0.163 0.000 1.290 113 A HN 0.097 nan 8.150 nan 0.000 0.414 114 L N 0.261 121.542 121.223 0.097 0.000 2.401 114 L HA 0.711 5.051 4.340 -0.000 0.000 0.266 114 L C -1.226 175.706 176.870 0.105 0.000 0.991 114 L CA -1.074 53.796 54.840 0.051 0.000 0.818 114 L CB 2.235 44.296 42.059 0.004 0.000 1.321 114 L HN 0.438 nan 8.230 nan 0.000 0.413 115 V N 1.227 121.161 119.914 0.033 0.000 2.443 115 V HA 0.649 4.769 4.120 -0.000 0.000 0.293 115 V C -0.369 175.612 176.094 -0.188 0.000 1.021 115 V CA -0.315 61.978 62.300 -0.011 0.000 0.848 115 V CB 1.630 33.466 31.823 0.022 0.000 0.998 115 V HN 0.812 nan 8.190 nan 0.000 0.424 116 S N 2.845 118.351 115.700 -0.324 0.000 2.579 116 S HA 0.695 5.165 4.470 -0.000 0.000 0.272 116 S C 0.690 174.946 174.600 -0.573 0.000 1.141 116 S CA 0.252 58.216 58.200 -0.394 0.000 0.843 116 S CB 2.062 65.170 63.200 -0.154 0.000 1.122 116 S HN 0.948 nan 8.310 nan 0.000 0.468 117 G N 1.646 110.198 108.800 -0.413 0.000 3.126 117 G HA2 0.148 4.108 3.960 -0.000 0.000 0.224 117 G HA3 0.148 4.108 3.960 -0.000 0.000 0.224 117 G C 0.138 175.013 174.900 -0.042 0.000 1.142 117 G CA -0.176 44.816 45.100 -0.179 0.000 0.759 117 G HN 0.574 nan 8.290 nan 0.000 0.550 118 N N 0.818 119.487 118.700 -0.051 0.000 2.626 118 N HA 0.425 5.165 4.740 -0.000 0.000 0.242 118 N C 1.212 176.702 175.510 -0.033 0.000 1.005 118 N CA 0.067 53.106 53.050 -0.019 0.000 0.905 118 N CB 1.471 39.959 38.487 0.002 0.000 1.128 118 N HN -0.050 nan 8.380 nan 0.000 0.512 119 A N 3.385 126.186 122.820 -0.032 0.000 1.908 119 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 119 A C 1.814 179.385 177.584 -0.021 0.000 1.181 119 A CA 1.993 54.011 52.037 -0.032 0.000 0.627 119 A CB -0.473 18.511 19.000 -0.028 0.000 0.818 119 A HN 0.844 nan 8.150 nan 0.000 0.445 120 E N 0.023 120.216 120.200 -0.012 0.000 2.110 120 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 120 E C 1.969 178.566 176.600 -0.005 0.000 0.988 120 E CA 1.481 57.876 56.400 -0.008 0.000 0.804 120 E CB -0.293 29.405 29.700 -0.003 0.000 0.745 120 E HN 0.650 nan 8.360 nan 0.000 0.458 121 K N 0.857 121.255 120.400 -0.004 0.000 2.025 121 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 121 K C 2.262 178.863 176.600 0.001 0.000 1.049 121 K CA 1.182 57.470 56.287 0.002 0.000 0.933 121 K CB -0.291 32.211 32.500 0.004 0.000 0.714 121 K HN 0.195 nan 8.250 nan 0.000 0.438 122 A N 1.632 124.445 122.820 -0.012 0.000 1.978 122 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 122 A C 2.037 179.619 177.584 -0.002 0.000 1.170 122 A CA 1.801 53.830 52.037 -0.013 0.000 0.636 122 A CB -0.478 18.503 19.000 -0.031 0.000 0.810 122 A HN 0.419 nan 8.150 nan 0.000 0.448 123 K N -0.210 120.186 120.400 -0.006 0.000 2.025 123 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 123 K C 1.813 178.416 176.600 0.005 0.000 1.049 123 K CA 1.509 57.794 56.287 -0.004 0.000 0.933 123 K CB -0.300 32.195 32.500 -0.010 0.000 0.714 123 K HN 0.503 nan 8.250 nan 0.000 0.438 124 I N 0.756 121.331 120.570 0.007 0.000 2.179 124 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 124 I C 2.247 178.382 176.117 0.031 0.000 1.088 124 I CA 0.961 62.267 61.300 0.011 0.000 1.357 124 I CB -0.226 37.780 38.000 0.010 0.000 1.051 124 I HN -0.010 nan 8.210 nan 0.000 0.409 125 V N 1.145 121.091 119.914 0.053 0.000 2.343 125 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 125 V C 2.760 178.948 176.094 0.157 0.000 1.051 125 V CA 1.950 64.323 62.300 0.121 0.000 1.036 125 V CB -1.081 30.796 31.823 0.089 0.000 0.654 125 V HN 0.498 nan 8.190 nan 0.000 0.451 126 A N 0.079 122.947 122.820 0.080 0.000 1.940 126 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 126 A C 2.409 180.029 177.584 0.060 0.000 1.176 126 A CA 2.272 54.350 52.037 0.068 0.000 0.631 126 A CB -0.746 18.270 19.000 0.026 0.000 0.814 126 A HN 0.588 nan 8.150 nan 0.000 0.446 127 A N -0.363 122.474 122.820 0.029 0.000 1.930 127 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 127 A C 1.868 179.430 177.584 -0.036 0.000 1.175 127 A CA 1.530 53.566 52.037 -0.002 0.000 0.627 127 A CB -0.482 18.510 19.000 -0.013 0.000 0.815 127 A HN 0.619 nan 8.150 nan 0.000 0.443 128 E N -1.784 118.383 120.200 -0.055 0.000 2.204 128 E HA -0.166 4.183 4.350 -0.000 0.000 0.195 128 E C 0.507 176.842 176.600 -0.440 0.000 0.990 128 E CA 1.181 57.444 56.400 -0.229 0.000 0.821 128 E CB -0.157 29.392 29.700 -0.251 0.000 0.750 128 E HN 0.835 nan 8.360 nan 0.000 0.477 129 Y N -0.811 119.468 120.300 -0.035 0.000 2.584 129 Y HA 0.285 4.835 4.550 -0.000 0.000 0.254 129 Y C 1.089 176.964 175.900 -0.042 0.000 1.177 129 Y CA 0.001 58.075 58.100 -0.043 0.000 1.216 129 Y CB 1.215 39.634 38.460 -0.068 0.000 1.172 129 Y HN -0.016 nan 8.280 nan 0.000 0.529 130 G N 1.712 110.537 108.800 0.042 0.000 2.366 130 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.299 130 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.299 130 G C 0.033 174.953 174.900 0.033 0.000 1.020 130 G CA 0.503 45.618 45.100 0.024 0.000 1.026 130 G HN 0.465 nan 8.290 nan 0.000 0.512 131 V N -2.025 117.913 119.914 0.041 0.000 2.539 131 V HA 0.693 4.813 4.120 -0.000 0.000 0.292 131 V C 0.519 176.620 176.094 0.012 0.000 1.045 131 V CA -1.075 61.238 62.300 0.022 0.000 0.945 131 V CB 1.951 33.784 31.823 0.016 0.000 0.993 131 V HN 0.246 nan 8.190 nan 0.000 0.464 132 D N 5.512 125.916 120.400 0.007 0.000 2.451 132 D HA 0.170 4.809 4.640 -0.000 0.000 0.254 132 D C -1.567 174.726 176.300 -0.011 0.000 1.204 132 D CA -1.339 52.660 54.000 -0.002 0.000 0.896 132 D CB 1.698 42.497 40.800 -0.002 0.000 1.136 132 D HN 0.477 nan 8.370 nan 0.000 0.499 133 P HA -0.137 nan 4.420 nan 0.000 0.216 133 P C 0.962 178.228 177.300 -0.056 0.000 1.150 133 P CA 1.257 64.339 63.100 -0.030 0.000 0.843 133 P CB 0.191 31.875 31.700 -0.028 0.000 0.787 134 R N -0.391 120.073 120.500 -0.060 0.000 2.285 134 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 134 R C 1.029 177.241 176.300 -0.146 0.000 1.068 134 R CA 0.820 56.863 56.100 -0.096 0.000 1.004 134 R CB -0.281 29.976 30.300 -0.071 0.000 0.873 134 R HN 0.253 nan 8.270 nan 0.000 0.467 135 K N 0.934 121.286 120.400 -0.080 0.000 2.969 135 K HA 0.256 4.576 4.320 -0.000 0.000 0.222 135 K C -0.539 176.081 176.600 0.033 0.000 1.172 135 K CA 0.024 56.295 56.287 -0.026 0.000 1.192 135 K CB 0.534 33.080 32.500 0.076 0.000 1.111 135 K HN 0.081 nan 8.250 nan 0.000 0.457 136 I N 1.485 121.998 120.570 -0.095 0.000 2.355 136 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 136 I C -0.683 175.383 176.117 -0.085 0.000 0.999 136 I CA -0.931 60.362 61.300 -0.011 0.000 1.163 136 I CB 0.636 38.612 38.000 -0.040 0.000 1.316 136 I HN 0.039 nan 8.210 nan 0.000 0.454 137 Y N 3.935 124.228 120.300 -0.012 0.000 2.534 137 Y HA 0.444 4.994 4.550 -0.000 0.000 0.329 137 Y C 0.176 176.034 175.900 -0.069 0.000 1.154 137 Y CA -0.868 57.236 58.100 0.008 0.000 1.192 137 Y CB 1.059 39.582 38.460 0.105 0.000 1.275 137 Y HN 0.565 nan 8.280 nan 0.000 0.491 138 D N -1.802 118.662 120.400 0.108 0.000 2.654 138 D HA 0.169 4.809 4.640 -0.000 0.000 0.255 138 D C -0.288 175.993 176.300 -0.031 0.000 1.101 138 D CA -0.689 53.233 54.000 -0.130 0.000 1.116 138 D CB 0.096 40.845 40.800 -0.084 0.000 1.348 138 D HN 0.391 nan 8.370 nan 0.000 0.609 139 Y N -0.542 119.859 120.300 0.169 0.000 2.616 139 Y HA 0.086 4.636 4.550 -0.000 0.000 0.296 139 Y C 2.250 178.296 175.900 0.243 0.000 1.154 139 Y CA 0.446 58.697 58.100 0.250 0.000 1.325 139 Y CB -0.312 38.288 38.460 0.233 0.000 1.007 139 Y HN 0.210 nan 8.280 nan 0.000 0.542 140 S N 0.235 116.104 115.700 0.282 0.000 2.355 140 S HA -0.090 4.380 4.470 -0.000 0.000 0.216 140 S C 1.528 176.252 174.600 0.206 0.000 1.037 140 S CA 0.965 59.288 58.200 0.204 0.000 0.955 140 S CB -0.334 62.946 63.200 0.134 0.000 0.877 140 S HN 0.656 nan 8.310 nan 0.000 0.488 141 N N 1.558 120.385 118.700 0.213 0.000 2.370 141 N HA 0.065 4.805 4.740 -0.000 0.000 0.198 141 N C 0.913 176.629 175.510 0.343 0.000 1.156 141 N CA -0.085 53.098 53.050 0.220 0.000 0.839 141 N CB -0.710 37.875 38.487 0.162 0.000 0.989 141 N HN 0.280 nan 8.380 nan 0.000 0.468 142 F N 1.903 121.972 119.950 0.198 0.000 2.120 142 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 142 F C 0.823 176.634 175.800 0.018 0.000 1.095 142 F CA 1.653 59.732 58.000 0.133 0.000 1.249 142 F CB -0.519 38.616 39.000 0.225 0.000 0.995 142 F HN 0.039 nan 8.300 nan 0.000 0.480 143 D N 0.034 120.366 120.400 -0.112 0.000 2.265 143 D HA -0.193 4.447 4.640 -0.000 0.000 0.208 143 D C 1.756 177.930 176.300 -0.210 0.000 0.977 143 D CA 1.269 55.114 54.000 -0.259 0.000 0.871 143 D CB -0.321 40.431 40.800 -0.078 0.000 0.925 143 D HN 0.375 nan 8.370 nan 0.000 0.485 144 K N 0.696 121.064 120.400 -0.053 0.000 2.574 144 K HA -0.009 4.311 4.320 -0.000 0.000 0.193 144 K C 1.838 178.447 176.600 0.015 0.000 1.035 144 K CA 0.330 56.644 56.287 0.044 0.000 0.982 144 K CB -0.209 32.400 32.500 0.182 0.000 0.795 144 K HN 0.476 nan 8.250 nan 0.000 0.491 145 I N -2.647 117.753 120.570 -0.282 0.000 2.756 145 I HA -0.096 4.074 4.170 -0.000 0.000 0.262 145 I C 2.087 178.073 176.117 -0.219 0.000 1.225 145 I CA 0.824 61.891 61.300 -0.388 0.000 1.472 145 I CB -0.464 37.120 38.000 -0.694 0.000 1.094 145 I HN -0.100 nan 8.210 nan 0.000 0.454 146 A N 1.936 124.638 122.820 -0.197 0.000 2.125 146 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 146 A C 2.292 179.829 177.584 -0.080 0.000 1.156 146 A CA 1.420 53.375 52.037 -0.138 0.000 0.671 146 A CB -0.476 18.452 19.000 -0.120 0.000 0.794 146 A HN 0.549 nan 8.150 nan 0.000 0.459 147 K N -0.539 119.833 120.400 -0.046 0.000 2.314 147 K HA -0.011 4.309 4.320 -0.000 0.000 0.198 147 K C -0.095 176.499 176.600 -0.011 0.000 1.045 147 K CA 0.431 56.708 56.287 -0.017 0.000 0.988 147 K CB 0.162 32.666 32.500 0.008 0.000 0.783 147 K HN 0.319 nan 8.250 nan 0.000 0.484 148 D N 1.668 122.062 120.400 -0.010 0.000 2.396 148 D HA 0.057 4.697 4.640 -0.000 0.000 0.225 148 D C -1.720 174.555 176.300 -0.042 0.000 1.121 148 D CA -2.490 51.506 54.000 -0.006 0.000 0.853 148 D CB 1.418 42.240 40.800 0.036 0.000 1.043 148 D HN -0.067 nan 8.370 nan 0.000 0.500 149 P HA -0.056 nan 4.420 nan 0.000 0.237 149 P C 0.418 177.681 177.300 -0.061 0.000 1.178 149 P CA 0.482 63.552 63.100 -0.050 0.000 0.766 149 P CB 0.362 32.042 31.700 -0.033 0.000 0.876 150 K N -0.329 120.039 120.400 -0.052 0.000 2.444 150 K HA 0.196 4.516 4.320 -0.000 0.000 0.193 150 K C 0.789 177.330 176.600 -0.098 0.000 1.024 150 K CA 0.158 56.410 56.287 -0.059 0.000 1.077 150 K CB 0.097 32.581 32.500 -0.027 0.000 0.833 150 K HN 0.246 nan 8.250 nan 0.000 0.517 151 I N 1.934 122.433 120.570 -0.118 0.000 2.337 151 I HA 0.034 4.204 4.170 -0.000 0.000 0.285 151 I C 0.393 176.367 176.117 -0.237 0.000 1.041 151 I CA -0.237 60.964 61.300 -0.165 0.000 1.199 151 I CB 1.140 39.054 38.000 -0.143 0.000 1.370 151 I HN 0.085 nan 8.210 nan 0.000 0.470 152 D N 5.078 125.242 120.400 -0.395 0.000 2.183 152 D HA 0.108 4.747 4.640 -0.000 0.000 0.205 152 D C 0.713 176.776 176.300 -0.394 0.000 0.962 152 D CA 0.730 54.437 54.000 -0.488 0.000 0.849 152 D CB 0.771 40.948 40.800 -1.037 0.000 0.978 152 D HN 0.563 nan 8.370 nan 0.000 0.488 153 A N 0.375 122.909 122.820 -0.477 0.000 2.602 153 A HA 0.546 4.866 4.320 -0.000 0.000 0.290 153 A C -0.891 176.640 177.584 -0.088 0.000 1.114 153 A CA -0.683 51.214 52.037 -0.232 0.000 0.683 153 A CB 1.644 20.525 19.000 -0.199 0.000 1.281 153 A HN -0.034 nan 8.150 nan 0.000 0.416 154 V N -2.041 117.910 119.914 0.062 0.000 2.919 154 V HA 0.852 4.972 4.120 -0.000 0.000 0.316 154 V C -1.121 175.187 176.094 0.357 0.000 1.077 154 V CA -0.790 61.635 62.300 0.209 0.000 0.977 154 V CB 1.778 33.723 31.823 0.203 0.000 1.039 154 V HN 1.171 nan 8.190 nan 0.000 0.441 155 Y N 3.484 123.924 120.300 0.233 0.000 2.363 155 Y HA 0.630 5.180 4.550 -0.000 0.000 0.325 155 Y C -0.421 175.506 175.900 0.044 0.000 0.984 155 Y CA -2.225 55.980 58.100 0.175 0.000 1.248 155 Y CB 1.259 39.826 38.460 0.178 0.000 1.116 155 Y HN 0.726 nan 8.280 nan 0.000 0.470 156 I N 7.834 128.600 120.570 0.327 0.000 2.322 156 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 156 I C 0.115 176.196 176.117 -0.060 0.000 1.060 156 I CA 0.279 61.593 61.300 0.023 0.000 1.309 156 I CB 0.491 38.444 38.000 -0.078 0.000 1.415 156 I HN 0.520 nan 8.210 nan 0.000 0.492 157 I N 7.683 128.168 120.570 -0.141 0.000 3.064 157 I HA 0.281 4.451 4.170 -0.000 0.000 0.340 157 I C -0.145 175.916 176.117 -0.093 0.000 1.405 157 I CA -0.019 61.212 61.300 -0.116 0.000 0.912 157 I CB -0.116 37.771 38.000 -0.188 0.000 1.993 157 I HN 0.419 nan 8.210 nan 0.000 0.547 158 L N 1.210 122.355 121.223 -0.131 0.000 2.335 158 L HA 0.623 4.963 4.340 -0.000 0.000 0.268 158 L C -2.264 174.442 176.870 -0.272 0.000 1.016 158 L CA -2.057 52.644 54.840 -0.232 0.000 0.805 158 L CB 0.715 42.555 42.059 -0.365 0.000 1.311 158 L HN -0.072 nan 8.230 nan 0.000 0.456 159 P HA 0.047 nan 4.420 nan 0.000 0.268 159 P C -0.158 176.643 177.300 -0.830 0.000 1.208 159 P CA 0.249 62.501 63.100 -1.413 0.000 0.777 159 P CB 0.357 31.163 31.700 -1.492 0.000 0.875 160 N N 0.610 118.803 118.700 -0.844 0.000 2.060 160 N HA -0.231 4.509 4.740 -0.000 0.000 0.195 160 N C 1.549 176.699 175.510 -0.601 0.000 1.028 160 N CA 1.724 54.261 53.050 -0.855 0.000 0.861 160 N CB -0.408 37.915 38.487 -0.273 0.000 1.029 160 N HN 0.487 nan 8.380 nan 0.000 0.428 161 S N 0.544 116.050 115.700 -0.323 0.000 2.507 161 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 161 S C 1.570 176.102 174.600 -0.113 0.000 0.988 161 S CA 0.604 58.705 58.200 -0.165 0.000 0.944 161 S CB -0.230 62.910 63.200 -0.100 0.000 0.762 161 S HN 0.280 nan 8.310 nan 0.000 0.526 162 L N -0.023 121.114 121.223 -0.145 0.000 2.607 162 L HA 0.273 4.613 4.340 -0.000 0.000 0.228 162 L C 2.226 179.198 176.870 0.169 0.000 1.123 162 L CA 0.073 54.913 54.840 -0.000 0.000 0.890 162 L CB -0.493 41.486 42.059 -0.134 0.000 1.103 162 L HN 0.398 nan 8.230 nan 0.000 0.468 163 H N 0.494 119.550 119.070 -0.024 0.000 2.267 163 H HA -0.195 4.361 4.556 -0.000 0.000 0.297 163 H C 2.373 177.755 175.328 0.090 0.000 1.080 163 H CA 1.110 57.170 56.048 0.022 0.000 1.278 163 H CB 0.236 30.004 29.762 0.010 0.000 1.365 163 H HN 0.417 nan 8.280 nan 0.000 0.489 164 A N 1.662 124.614 122.820 0.220 0.000 1.873 164 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 164 A C 2.284 179.949 177.584 0.135 0.000 1.193 164 A CA 2.226 54.357 52.037 0.157 0.000 0.629 164 A CB -0.726 18.336 19.000 0.104 0.000 0.826 164 A HN 0.749 nan 8.150 nan 0.000 0.447 165 E N -1.739 118.522 120.200 0.102 0.000 2.153 165 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 165 E C 1.640 178.202 176.600 -0.064 0.000 0.988 165 E CA 1.400 57.798 56.400 -0.003 0.000 0.811 165 E CB -0.443 29.203 29.700 -0.089 0.000 0.746 165 E HN 0.599 nan 8.360 nan 0.000 0.466 166 F N 1.060 121.014 119.950 0.006 0.000 2.569 166 F HA 0.267 4.794 4.527 -0.000 0.000 0.295 166 F C 2.488 178.330 175.800 0.071 0.000 1.115 166 F CA 0.613 58.616 58.000 0.004 0.000 1.450 166 F CB 0.092 38.974 39.000 -0.197 0.000 1.107 166 F HN 0.129 nan 8.300 nan 0.000 0.563 167 A N 0.405 123.337 122.820 0.186 0.000 1.872 167 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 167 A C 2.197 179.808 177.584 0.044 0.000 1.187 167 A CA 1.321 53.382 52.037 0.039 0.000 0.614 167 A CB -0.867 18.196 19.000 0.104 0.000 0.826 167 A HN 0.329 nan 8.150 nan 0.000 0.442 168 I N -0.869 119.813 120.570 0.186 0.000 2.226 168 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 168 I C 2.769 178.983 176.117 0.163 0.000 1.100 168 I CA 1.334 62.781 61.300 0.245 0.000 1.374 168 I CB -0.365 37.726 38.000 0.151 0.000 1.057 168 I HN 0.285 nan 8.210 nan 0.000 0.413 169 R N 0.771 121.332 120.500 0.101 0.000 2.096 169 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 169 R C 2.477 178.804 176.300 0.044 0.000 1.127 169 R CA 1.427 57.572 56.100 0.076 0.000 0.968 169 R CB -0.452 29.909 30.300 0.102 0.000 0.861 169 R HN 0.364 nan 8.270 nan 0.000 0.440 170 A N 0.703 123.575 122.820 0.087 0.000 1.902 170 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 170 A C 1.830 179.335 177.584 -0.131 0.000 1.181 170 A CA 1.253 53.240 52.037 -0.084 0.000 0.623 170 A CB -0.561 18.399 19.000 -0.068 0.000 0.818 170 A HN 0.184 nan 8.150 nan 0.000 0.443 171 F N 0.346 120.303 119.950 0.013 0.000 2.146 171 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 171 F C 2.212 177.982 175.800 -0.051 0.000 1.096 171 F CA 1.570 59.556 58.000 -0.023 0.000 1.275 171 F CB -0.332 38.669 39.000 0.002 0.000 1.008 171 F HN 0.157 nan 8.300 nan 0.000 0.480 172 K N -0.247 120.237 120.400 0.140 0.000 2.362 172 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 172 K C 1.830 178.421 176.600 -0.016 0.000 1.046 172 K CA 0.933 57.248 56.287 0.047 0.000 0.952 172 K CB -0.305 32.211 32.500 0.026 0.000 0.753 172 K HN 0.200 nan 8.250 nan 0.000 0.466 173 A N 0.612 123.396 122.820 -0.060 0.000 2.275 173 A HA 0.233 4.553 4.320 -0.000 0.000 0.212 173 A C 1.202 178.722 177.584 -0.106 0.000 1.201 173 A CA 0.538 52.499 52.037 -0.127 0.000 0.843 173 A CB -0.198 18.650 19.000 -0.253 0.000 0.873 173 A HN 0.348 nan 8.150 nan 0.000 0.492 174 G N -0.093 108.675 108.800 -0.054 0.000 2.198 174 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 174 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 174 G C -0.128 174.699 174.900 -0.122 0.000 1.042 174 G CA 0.455 45.517 45.100 -0.063 0.000 0.791 174 G HN 0.404 nan 8.290 nan 0.000 0.502 175 K N 0.194 120.523 120.400 -0.119 0.000 2.208 175 K HA 0.508 4.827 4.320 -0.000 0.000 0.247 175 K C 0.247 176.755 176.600 -0.154 0.000 0.953 175 K CA -0.944 55.236 56.287 -0.180 0.000 0.837 175 K CB 1.043 33.434 32.500 -0.182 0.000 1.131 175 K HN 0.340 nan 8.250 nan 0.000 0.431 176 H N 0.257 119.327 119.070 -0.000 0.000 2.615 176 H HA 0.246 4.802 4.556 -0.000 0.000 0.363 176 H C -0.311 174.986 175.328 -0.052 0.000 1.148 176 H CA -0.146 55.957 56.048 0.092 0.000 1.401 176 H CB 1.092 30.944 29.762 0.150 0.000 1.461 176 H HN 0.051 nan 8.280 nan 0.000 0.588 177 V N 3.909 123.876 119.914 0.087 0.000 2.483 177 V HA 0.116 4.236 4.120 -0.000 0.000 0.297 177 V C -0.062 176.068 176.094 0.061 0.000 1.027 177 V CA -0.723 61.538 62.300 -0.066 0.000 0.855 177 V CB 1.802 33.343 31.823 -0.470 0.000 0.995 177 V HN 0.599 nan 8.190 nan 0.000 0.424 178 M N 6.025 125.656 119.600 0.051 0.000 2.088 178 M HA 0.601 5.081 4.480 -0.000 0.000 0.346 178 M C -0.890 175.381 176.300 -0.048 0.000 1.111 178 M CA 0.221 55.474 55.300 -0.077 0.000 1.017 178 M CB 0.815 33.244 32.600 -0.285 0.000 1.568 178 M HN 0.762 nan 8.290 nan 0.000 0.445 179 C N 5.344 124.622 119.300 -0.038 0.000 2.441 179 C HA 0.595 5.055 4.460 -0.000 0.000 0.318 179 C C -0.027 174.925 174.990 -0.062 0.000 1.222 179 C CA -0.620 58.374 59.018 -0.041 0.000 1.474 179 C CB 1.175 28.876 27.740 -0.065 0.000 2.125 179 C HN 0.886 nan 8.230 nan 0.000 0.479 180 E N 2.735 122.894 120.200 -0.069 0.000 2.409 180 E HA 0.221 4.571 4.350 -0.000 0.000 0.257 180 E C -0.221 176.345 176.600 -0.056 0.000 1.150 180 E CA 0.208 56.600 56.400 -0.013 0.000 0.942 180 E CB 0.793 30.527 29.700 0.058 0.000 0.979 180 E HN 0.728 nan 8.360 nan 0.000 0.447 181 K N 1.295 121.648 120.400 -0.079 0.000 2.098 181 K HA 0.457 4.776 4.320 -0.000 0.000 0.261 181 K C -2.459 174.203 176.600 0.102 0.000 0.987 181 K CA -2.005 54.224 56.287 -0.097 0.000 0.916 181 K CB -0.400 31.838 32.500 -0.438 0.000 1.039 181 K HN 0.100 nan 8.250 nan 0.000 0.455 182 P HA 0.006 nan 4.420 nan 0.000 0.275 182 P C 0.514 177.906 177.300 0.154 0.000 1.228 182 P CA -0.450 62.685 63.100 0.058 0.000 0.786 182 P CB 0.970 32.699 31.700 0.047 0.000 0.927 183 M N 2.063 121.735 119.600 0.121 0.000 2.151 183 M HA -0.220 4.259 4.480 -0.000 0.000 0.256 183 M C 0.575 177.036 176.300 0.269 0.000 1.072 183 M CA 2.639 58.051 55.300 0.186 0.000 1.090 183 M CB -0.305 32.371 32.600 0.127 0.000 1.294 183 M HN 0.601 nan 8.290 nan 0.000 0.415 184 A N -2.125 120.765 122.820 0.118 0.000 2.515 184 A HA 0.468 4.788 4.320 -0.000 0.000 0.299 184 A C 0.320 177.903 177.584 -0.002 0.000 1.179 184 A CA -0.007 52.056 52.037 0.044 0.000 0.656 184 A CB 0.252 19.297 19.000 0.073 0.000 1.306 184 A HN 0.392 nan 8.150 nan 0.000 0.459 185 T N -1.565 112.981 114.554 -0.014 0.000 3.145 185 T HA 0.485 4.835 4.350 -0.000 0.000 0.255 185 T C 0.300 175.011 174.700 0.019 0.000 1.039 185 T CA 0.702 62.805 62.100 0.004 0.000 0.928 185 T CB -0.943 67.920 68.868 -0.008 0.000 1.029 185 T HN 1.962 nan 8.240 nan 0.000 0.554 186 S N -0.830 114.879 115.700 0.016 0.000 2.537 186 S HA 0.476 4.946 4.470 -0.000 0.000 0.271 186 S C 0.552 175.152 174.600 0.000 0.000 1.148 186 S CA -0.603 57.603 58.200 0.010 0.000 0.868 186 S CB 1.467 64.671 63.200 0.006 0.000 1.115 186 S HN -0.109 nan 8.310 nan 0.000 0.461 187 V N 2.132 122.034 119.914 -0.020 0.000 2.407 187 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 187 V C 3.041 179.115 176.094 -0.033 0.000 1.055 187 V CA 2.492 64.765 62.300 -0.045 0.000 1.049 187 V CB -1.565 30.202 31.823 -0.094 0.000 0.662 187 V HN 1.050 nan 8.190 nan 0.000 0.455 188 A N 0.011 122.816 122.820 -0.026 0.000 1.908 188 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 188 A C 1.997 179.582 177.584 0.001 0.000 1.181 188 A CA 2.230 54.257 52.037 -0.017 0.000 0.627 188 A CB -0.663 18.330 19.000 -0.013 0.000 0.818 188 A HN 0.525 nan 8.150 nan 0.000 0.445 189 D N -0.719 119.688 120.400 0.012 0.000 2.178 189 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 189 D C 1.985 178.314 176.300 0.049 0.000 0.974 189 D CA 1.142 55.161 54.000 0.032 0.000 0.841 189 D CB -0.557 40.265 40.800 0.036 0.000 0.953 189 D HN 0.460 nan 8.370 nan 0.000 0.478 190 C N 0.228 119.552 119.300 0.039 0.000 2.429 190 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 190 C C 2.659 177.676 174.990 0.046 0.000 1.262 190 C CA 0.539 59.589 59.018 0.053 0.000 1.733 190 C CB -0.768 26.992 27.740 0.033 0.000 2.010 190 C HN 0.324 nan 8.230 nan 0.000 0.483 191 Q N 0.886 120.697 119.800 0.017 0.000 2.124 191 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 191 Q C 2.302 178.311 176.000 0.014 0.000 0.977 191 Q CA 1.594 57.401 55.803 0.007 0.000 0.850 191 Q CB -0.331 28.398 28.738 -0.015 0.000 0.901 191 Q HN 0.561 nan 8.270 nan 0.000 0.429 192 R N -0.823 119.692 120.500 0.025 0.000 2.092 192 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 192 R C 2.318 178.651 176.300 0.055 0.000 1.119 192 R CA 1.605 57.723 56.100 0.030 0.000 0.970 192 R CB -0.251 30.070 30.300 0.035 0.000 0.864 192 R HN 0.383 nan 8.270 nan 0.000 0.440 193 M N 0.140 119.796 119.600 0.093 0.000 2.132 193 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 193 M C 2.197 178.554 176.300 0.095 0.000 1.065 193 M CA 1.628 57.031 55.300 0.172 0.000 1.122 193 M CB -0.213 32.512 32.600 0.208 0.000 1.365 193 M HN 0.087 nan 8.290 nan 0.000 0.411 194 I N 0.154 120.751 120.570 0.045 0.000 2.252 194 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 194 I C 1.821 177.881 176.117 -0.095 0.000 1.102 194 I CA 1.074 62.365 61.300 -0.016 0.000 1.385 194 I CB -0.643 37.366 38.000 0.015 0.000 1.064 194 I HN 0.247 nan 8.210 nan 0.000 0.414 195 D N 1.317 121.680 120.400 -0.062 0.000 2.104 195 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 195 D C 2.257 178.476 176.300 -0.134 0.000 0.994 195 D CA 1.703 55.657 54.000 -0.076 0.000 0.830 195 D CB -0.234 40.543 40.800 -0.039 0.000 0.959 195 D HN 0.345 nan 8.370 nan 0.000 0.452 196 A N 0.740 123.476 122.820 -0.139 0.000 1.969 196 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 196 A C 2.264 179.495 177.584 -0.588 0.000 1.169 196 A CA 1.982 53.906 52.037 -0.188 0.000 0.635 196 A CB -0.549 18.468 19.000 0.028 0.000 0.810 196 A HN 0.235 nan 8.150 nan 0.000 0.445 197 A N -0.006 122.245 122.820 -0.948 0.000 1.873 197 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 197 A C 2.112 179.362 177.584 -0.557 0.000 1.186 197 A CA 1.685 52.890 52.037 -1.385 0.000 0.616 197 A CB -0.381 18.069 19.000 -0.917 0.000 0.823 197 A HN 0.518 nan 8.150 nan 0.000 0.442 198 K N -0.247 119.961 120.400 -0.320 0.000 2.057 198 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 198 K C 2.309 178.823 176.600 -0.144 0.000 1.050 198 K CA 1.038 57.222 56.287 -0.170 0.000 0.935 198 K CB -0.321 32.113 32.500 -0.110 0.000 0.715 198 K HN 0.427 nan 8.250 nan 0.000 0.439 199 A N 1.508 124.235 122.820 -0.155 0.000 1.908 199 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 199 A C 2.268 179.796 177.584 -0.094 0.000 1.181 199 A CA 1.955 53.930 52.037 -0.102 0.000 0.627 199 A CB -0.561 18.388 19.000 -0.085 0.000 0.818 199 A HN 0.339 nan 8.150 nan 0.000 0.445 200 A N -1.513 121.226 122.820 -0.134 0.000 2.208 200 A HA 0.151 4.471 4.320 -0.000 0.000 0.209 200 A C 0.983 178.525 177.584 -0.071 0.000 1.161 200 A CA 0.711 52.702 52.037 -0.076 0.000 0.782 200 A CB -0.643 18.349 19.000 -0.013 0.000 0.816 200 A HN 0.711 nan 8.150 nan 0.000 0.477 201 N N -0.707 117.937 118.700 -0.093 0.000 2.738 201 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 201 N C -1.032 174.472 175.510 -0.009 0.000 1.047 201 N CA 0.683 53.705 53.050 -0.047 0.000 0.707 201 N CB -0.446 38.027 38.487 -0.025 0.000 0.937 201 N HN 0.331 nan 8.380 nan 0.000 0.545 202 K N 0.963 121.355 120.400 -0.014 0.000 2.395 202 K HA 0.418 4.738 4.320 -0.000 0.000 0.247 202 K C -0.123 176.646 176.600 0.282 0.000 0.973 202 K CA -0.547 55.812 56.287 0.121 0.000 0.828 202 K CB 1.384 33.951 32.500 0.112 0.000 1.272 202 K HN 0.113 nan 8.250 nan 0.000 0.439 203 K N 0.965 121.707 120.400 0.571 0.000 2.185 203 K HA 0.341 4.660 4.320 -0.000 0.000 0.271 203 K C -0.374 176.497 176.600 0.452 0.000 1.013 203 K CA -0.780 55.730 56.287 0.372 0.000 0.943 203 K CB 0.589 33.217 32.500 0.214 0.000 0.998 203 K HN 0.183 nan 8.250 nan 0.000 0.468 204 L N 3.697 125.123 121.223 0.338 0.000 2.343 204 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 204 L C -1.180 175.831 176.870 0.235 0.000 0.996 204 L CA -0.252 54.815 54.840 0.379 0.000 0.831 204 L CB 1.406 43.701 42.059 0.393 0.000 1.232 204 L HN 0.709 nan 8.230 nan 0.000 0.413 205 M N 5.367 125.078 119.600 0.185 0.000 2.326 205 M HA 0.560 5.040 4.480 -0.000 0.000 0.306 205 M C -1.465 174.892 176.300 0.096 0.000 1.054 205 M CA -0.656 54.736 55.300 0.152 0.000 0.922 205 M CB 1.521 34.196 32.600 0.124 0.000 1.632 205 M HN 0.431 nan 8.290 nan 0.000 0.436 206 I N 3.048 123.693 120.570 0.124 0.000 2.499 206 I HA 0.297 4.466 4.170 -0.000 0.000 0.296 206 I C 1.216 177.288 176.117 -0.075 0.000 0.992 206 I CA -0.435 60.866 61.300 0.002 0.000 1.297 206 I CB 1.090 39.090 38.000 0.001 0.000 1.410 206 I HN 0.925 nan 8.210 nan 0.000 0.507 207 G N 5.626 114.324 108.800 -0.169 0.000 3.090 207 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.259 207 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.259 207 G C -0.298 174.502 174.900 -0.168 0.000 0.797 207 G CA -0.058 44.994 45.100 -0.080 0.000 2.032 207 G HN 0.448 nan 8.290 nan 0.000 0.614 208 Y N 0.943 121.233 120.300 -0.018 0.000 2.724 208 Y HA 0.146 4.696 4.550 -0.000 0.000 0.332 208 Y C 2.105 177.968 175.900 -0.061 0.000 1.276 208 Y CA -1.096 56.868 58.100 -0.227 0.000 1.597 208 Y CB 0.275 38.238 38.460 -0.829 0.000 1.584 208 Y HN 0.562 nan 8.280 nan 0.000 0.478 209 R N -1.301 119.321 120.500 0.204 0.000 2.139 209 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 209 R C 1.356 177.748 176.300 0.153 0.000 1.145 209 R CA 1.936 58.162 56.100 0.210 0.000 0.976 209 R CB -1.222 29.131 30.300 0.090 0.000 0.866 209 R HN 0.498 nan 8.270 nan 0.000 0.449 210 C N 0.945 120.340 119.300 0.159 0.000 2.422 210 C HA 0.017 4.477 4.460 -0.000 0.000 0.286 210 C C 1.629 176.592 174.990 -0.044 0.000 1.412 210 C CA 0.240 59.335 59.018 0.129 0.000 1.786 210 C CB -1.425 26.523 27.740 0.347 0.000 1.835 210 C HN 0.522 nan 8.230 nan 0.000 0.533 211 H N -1.514 117.332 119.070 -0.374 0.000 2.556 211 H HA 0.058 4.614 4.556 -0.000 0.000 0.268 211 H C 0.372 174.982 175.328 -1.196 0.000 0.996 211 H CA 0.798 56.321 56.048 -0.874 0.000 1.157 211 H CB -0.281 28.850 29.762 -1.053 0.000 1.355 211 H HN 0.665 nan 8.280 nan 0.000 0.597 212 Y N -1.274 119.006 120.300 -0.033 0.000 2.768 212 Y HA 0.166 4.716 4.550 -0.000 0.000 0.249 212 Y C -0.120 175.736 175.900 -0.074 0.000 1.146 212 Y CA -1.056 56.999 58.100 -0.076 0.000 1.171 212 Y CB 0.492 38.897 38.460 -0.092 0.000 1.249 212 Y HN -0.026 nan 8.280 nan 0.000 0.567 213 D N 1.177 121.574 120.400 -0.005 0.000 2.274 213 D HA 0.261 4.901 4.640 -0.000 0.000 0.239 213 D C -1.905 174.387 176.300 -0.013 0.000 1.104 213 D CA -2.144 51.848 54.000 -0.014 0.000 0.840 213 D CB 1.817 42.607 40.800 -0.017 0.000 1.100 213 D HN -0.125 nan 8.370 nan 0.000 0.477 214 P HA -0.240 nan 4.420 nan 0.000 0.216 214 P C 1.461 178.765 177.300 0.008 0.000 1.167 214 P CA 1.482 64.589 63.100 0.012 0.000 0.914 214 P CB 0.077 31.793 31.700 0.027 0.000 0.793 215 M N -1.483 118.126 119.600 0.016 0.000 2.159 215 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 215 M C 1.788 178.105 176.300 0.028 0.000 1.063 215 M CA 1.482 56.795 55.300 0.021 0.000 1.110 215 M CB -1.944 30.671 32.600 0.023 0.000 1.374 215 M HN 0.043 nan 8.290 nan 0.000 0.411 216 N N -0.039 118.676 118.700 0.025 0.000 2.188 216 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 216 N C 1.699 177.196 175.510 -0.023 0.000 1.018 216 N CA 0.916 53.992 53.050 0.043 0.000 0.858 216 N CB 0.016 38.520 38.487 0.028 0.000 0.989 216 N HN 0.264 nan 8.380 nan 0.000 0.426 217 R N 1.070 121.533 120.500 -0.061 0.000 2.115 217 R HA 0.078 4.418 4.340 -0.000 0.000 0.226 217 R C 2.043 178.327 176.300 -0.027 0.000 1.100 217 R CA 0.612 56.666 56.100 -0.077 0.000 0.980 217 R CB -0.979 29.277 30.300 -0.073 0.000 0.875 217 R HN 0.191 nan 8.270 nan 0.000 0.445 218 A N 1.241 124.058 122.820 -0.005 0.000 1.930 218 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 218 A C 2.364 179.958 177.584 0.016 0.000 1.175 218 A CA 1.658 53.699 52.037 0.007 0.000 0.627 218 A CB -0.506 18.503 19.000 0.013 0.000 0.815 218 A HN 0.308 nan 8.150 nan 0.000 0.443 219 A N -0.515 122.325 122.820 0.033 0.000 1.877 219 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 219 A C 2.221 179.832 177.584 0.046 0.000 1.186 219 A CA 1.771 53.841 52.037 0.054 0.000 0.620 219 A CB -0.943 18.121 19.000 0.106 0.000 0.822 219 A HN 0.376 nan 8.150 nan 0.000 0.443 220 V N 0.263 120.203 119.914 0.043 0.000 2.343 220 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 220 V C 2.545 178.642 176.094 0.004 0.000 1.051 220 V CA 2.429 64.746 62.300 0.029 0.000 1.036 220 V CB -0.653 31.169 31.823 -0.001 0.000 0.654 220 V HN 0.699 nan 8.190 nan 0.000 0.451 221 K N 0.463 120.861 120.400 -0.002 0.000 2.002 221 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 221 K C 2.180 178.777 176.600 -0.004 0.000 1.048 221 K CA 2.090 58.374 56.287 -0.005 0.000 0.930 221 K CB -0.298 32.199 32.500 -0.005 0.000 0.714 221 K HN 0.518 nan 8.250 nan 0.000 0.438 222 L N -0.492 120.731 121.223 -0.000 0.000 2.131 222 L HA -0.061 4.278 4.340 -0.000 0.000 0.210 222 L C 1.972 178.836 176.870 -0.010 0.000 1.092 222 L CA 1.500 56.338 54.840 -0.004 0.000 0.759 222 L CB -0.488 41.571 42.059 0.000 0.000 0.903 222 L HN 0.130 nan 8.230 nan 0.000 0.435 223 I N -0.436 120.127 120.570 -0.011 0.000 2.202 223 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 223 I C 2.640 178.739 176.117 -0.029 0.000 1.091 223 I CA 0.893 62.178 61.300 -0.024 0.000 1.368 223 I CB -0.393 37.588 38.000 -0.032 0.000 1.058 223 I HN 0.268 nan 8.210 nan 0.000 0.410 224 R N 1.057 121.543 120.500 -0.023 0.000 2.193 224 R HA -0.132 4.207 4.340 -0.000 0.000 0.229 224 R C 1.579 177.868 176.300 -0.017 0.000 1.110 224 R CA 0.960 57.047 56.100 -0.021 0.000 0.988 224 R CB -0.656 29.637 30.300 -0.011 0.000 0.871 224 R HN 0.532 nan 8.270 nan 0.000 0.458 225 E N 0.462 120.653 120.200 -0.015 0.000 2.502 225 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 225 E C 0.085 176.675 176.600 -0.017 0.000 1.062 225 E CA -0.208 56.184 56.400 -0.013 0.000 0.867 225 E CB -0.204 29.489 29.700 -0.011 0.000 0.888 225 E HN 0.313 nan 8.360 nan 0.000 0.510 226 N N 0.814 119.501 118.700 -0.021 0.000 2.776 226 N HA -0.278 4.462 4.740 -0.000 0.000 0.250 226 N C 0.627 176.123 175.510 -0.023 0.000 1.112 226 N CA 0.168 53.204 53.050 -0.024 0.000 0.733 226 N CB -0.587 37.888 38.487 -0.021 0.000 1.097 226 N HN 0.291 nan 8.380 nan 0.000 0.558 227 Q N -0.067 119.720 119.800 -0.021 0.000 2.364 227 Q HA -0.018 4.322 4.340 -0.000 0.000 0.207 227 Q C 1.754 177.741 176.000 -0.022 0.000 0.970 227 Q CA 0.957 56.747 55.803 -0.021 0.000 0.888 227 Q CB 0.163 28.891 28.738 -0.017 0.000 0.951 227 Q HN 0.619 nan 8.270 nan 0.000 0.469 228 L N -1.427 119.781 121.223 -0.025 0.000 2.616 228 L HA 0.271 4.611 4.340 -0.000 0.000 0.229 228 L C 1.077 177.931 176.870 -0.028 0.000 1.110 228 L CA 0.148 54.972 54.840 -0.026 0.000 0.884 228 L CB -0.009 42.031 42.059 -0.031 0.000 1.115 228 L HN 0.241 nan 8.230 nan 0.000 0.481 229 G N 1.419 110.202 108.800 -0.028 0.000 2.553 229 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.242 229 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.242 229 G C -0.195 174.684 174.900 -0.035 0.000 1.277 229 G CA -0.256 44.827 45.100 -0.028 0.000 0.910 229 G HN 0.201 nan 8.290 nan 0.000 0.576 230 K N 0.563 120.943 120.400 -0.032 0.000 2.412 230 K HA 0.384 4.704 4.320 -0.000 0.000 0.284 230 K C 0.730 177.302 176.600 -0.047 0.000 1.046 230 K CA -0.332 55.932 56.287 -0.038 0.000 0.999 230 K CB -0.199 32.284 32.500 -0.029 0.000 0.941 230 K HN 0.436 nan 8.250 nan 0.000 0.474 231 L N 3.892 125.075 121.223 -0.067 0.000 2.410 231 L HA 0.165 4.504 4.340 -0.000 0.000 0.273 231 L C 1.293 178.116 176.870 -0.079 0.000 1.152 231 L CA 0.057 54.845 54.840 -0.087 0.000 0.855 231 L CB 1.011 42.990 42.059 -0.133 0.000 1.129 231 L HN 0.995 nan 8.230 nan 0.000 0.463 232 G N 2.954 111.715 108.800 -0.066 0.000 2.663 232 G HA2 0.255 4.214 3.960 -0.000 0.000 0.200 232 G HA3 0.255 4.214 3.960 -0.000 0.000 0.200 232 G C -0.208 174.673 174.900 -0.032 0.000 1.114 232 G CA 0.023 45.097 45.100 -0.043 0.000 0.861 232 G HN 0.433 nan 8.290 nan 0.000 0.702 233 M N 1.790 121.363 119.600 -0.044 0.000 2.234 233 M HA 0.599 5.079 4.480 -0.000 0.000 0.267 233 M C -1.840 174.420 176.300 -0.066 0.000 1.022 233 M CA -0.539 54.749 55.300 -0.020 0.000 0.993 233 M CB 2.084 34.698 32.600 0.024 0.000 1.836 233 M HN -0.175 nan 8.290 nan 0.000 0.479 234 V N 3.585 123.436 119.914 -0.104 0.000 2.547 234 V HA 0.829 4.949 4.120 -0.000 0.000 0.299 234 V C -0.246 175.677 176.094 -0.285 0.000 1.040 234 V CA -0.447 61.744 62.300 -0.181 0.000 0.913 234 V CB 2.169 33.853 31.823 -0.232 0.000 0.992 234 V HN 0.865 nan 8.190 nan 0.000 0.449 235 T N 2.693 117.051 114.554 -0.327 0.000 2.881 235 T HA 0.696 5.046 4.350 -0.000 0.000 0.290 235 T C -0.275 174.255 174.700 -0.284 0.000 1.000 235 T CA -0.591 61.198 62.100 -0.519 0.000 0.978 235 T CB 1.732 70.318 68.868 -0.469 0.000 0.997 235 T HN 0.949 nan 8.240 nan 0.000 0.443 236 T N -0.124 114.251 114.554 -0.298 0.000 2.909 236 T HA 0.755 5.105 4.350 -0.000 0.000 0.299 236 T C -1.924 172.741 174.700 -0.059 0.000 1.073 236 T CA -0.829 61.232 62.100 -0.064 0.000 0.999 236 T CB 2.246 71.013 68.868 -0.169 0.000 1.098 236 T HN 0.388 nan 8.240 nan 0.000 0.477 237 D N 1.914 122.384 120.400 0.116 0.000 2.970 237 D HA 0.380 5.020 4.640 -0.000 0.000 0.230 237 D C -1.158 175.214 176.300 0.120 0.000 1.276 237 D CA -0.545 53.489 54.000 0.056 0.000 0.910 237 D CB 2.012 42.815 40.800 0.006 0.000 1.590 237 D HN 0.590 nan 8.370 nan 0.000 0.551 238 N N 1.020 119.796 118.700 0.126 0.000 2.519 238 N HA 0.395 5.135 4.740 -0.000 0.000 0.286 238 N C -1.277 174.277 175.510 0.074 0.000 1.079 238 N CA -0.419 52.695 53.050 0.107 0.000 0.878 238 N CB 2.133 40.744 38.487 0.206 0.000 1.375 238 N HN 0.182 nan 8.380 nan 0.000 0.514 239 S N 1.006 116.728 115.700 0.036 0.000 2.607 239 S HA 0.622 5.092 4.470 -0.000 0.000 0.273 239 S C -1.522 173.108 174.600 0.051 0.000 1.148 239 S CA -0.799 57.432 58.200 0.052 0.000 0.833 239 S CB 2.941 66.168 63.200 0.045 0.000 1.130 239 S HN 0.436 nan 8.310 nan 0.000 0.470 240 D N 0.577 121.038 120.400 0.102 0.000 2.734 240 D HA 0.174 4.814 4.640 -0.000 0.000 0.224 240 D C -1.255 175.125 176.300 0.133 0.000 1.222 240 D CA -0.349 53.703 54.000 0.086 0.000 0.761 240 D CB 2.027 42.861 40.800 0.056 0.000 1.569 240 D HN 0.318 nan 8.370 nan 0.000 0.477 241 V N 2.817 122.782 119.914 0.085 0.000 2.450 241 V HA 0.042 4.162 4.120 -0.000 0.000 0.281 241 V C 0.945 177.060 176.094 0.035 0.000 1.019 241 V CA 0.068 62.417 62.300 0.083 0.000 1.062 241 V CB 0.499 32.353 31.823 0.053 0.000 0.979 241 V HN 0.524 nan 8.190 nan 0.000 0.477 242 M N 5.530 125.147 119.600 0.027 0.000 2.268 242 M HA 0.186 4.665 4.480 -0.000 0.000 0.349 242 M C -0.236 175.985 176.300 -0.133 0.000 1.485 242 M CA 0.309 55.522 55.300 -0.145 0.000 1.094 242 M CB 0.176 32.621 32.600 -0.259 0.000 1.843 242 M HN 0.653 nan 8.290 nan 0.000 0.460 243 D N 4.334 124.647 120.400 -0.146 0.000 2.472 243 D HA 0.122 4.762 4.640 -0.000 0.000 0.234 243 D C 0.703 176.915 176.300 -0.147 0.000 1.088 243 D CA -0.195 53.735 54.000 -0.116 0.000 0.882 243 D CB 0.890 41.645 40.800 -0.073 0.000 1.037 243 D HN 0.755 nan 8.370 nan 0.000 0.520 244 Q N 2.765 122.466 119.800 -0.165 0.000 2.443 244 Q HA -0.153 4.187 4.340 -0.000 0.000 0.213 244 Q C 0.035 175.968 176.000 -0.113 0.000 0.982 244 Q CA 0.869 56.573 55.803 -0.165 0.000 0.894 244 Q CB -0.024 28.609 28.738 -0.175 0.000 0.947 244 Q HN 0.356 nan 8.270 nan 0.000 0.480 245 N N 1.167 119.815 118.700 -0.087 0.000 2.422 245 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 245 N C -0.275 175.207 175.510 -0.046 0.000 1.080 245 N CA 0.312 53.327 53.050 -0.058 0.000 0.893 245 N CB 0.087 38.548 38.487 -0.044 0.000 0.973 245 N HN 0.290 nan 8.380 nan 0.000 0.456 246 D N 1.603 121.967 120.400 -0.060 0.000 2.339 246 D HA 0.096 4.736 4.640 -0.000 0.000 0.256 246 D C -1.598 174.678 176.300 -0.040 0.000 1.214 246 D CA -2.000 51.974 54.000 -0.043 0.000 0.877 246 D CB 1.635 42.404 40.800 -0.053 0.000 1.111 246 D HN -0.025 nan 8.370 nan 0.000 0.478 247 P HA -0.189 nan 4.420 nan 0.000 0.216 247 P C 0.907 178.239 177.300 0.054 0.000 1.154 247 P CA 1.838 64.957 63.100 0.030 0.000 0.865 247 P CB 0.172 31.902 31.700 0.050 0.000 0.789 248 A N -0.802 122.046 122.820 0.046 0.000 2.015 248 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 248 A C 2.095 179.548 177.584 -0.218 0.000 1.163 248 A CA 1.333 53.412 52.037 0.069 0.000 0.646 248 A CB -0.834 18.221 19.000 0.093 0.000 0.806 248 A HN 0.141 nan 8.150 nan 0.000 0.448 249 Q N -0.482 119.174 119.800 -0.240 0.000 2.398 249 Q HA -0.027 4.313 4.340 -0.000 0.000 0.204 249 Q C 1.880 177.642 176.000 -0.396 0.000 0.932 249 Q CA 0.735 56.301 55.803 -0.395 0.000 0.916 249 Q CB -0.256 28.311 28.738 -0.284 0.000 1.024 249 Q HN 0.816 nan 8.270 nan 0.000 0.504 250 Q N 0.160 119.826 119.800 -0.223 0.000 2.135 250 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 250 Q C 1.943 177.902 176.000 -0.067 0.000 0.981 250 Q CA 1.527 57.259 55.803 -0.119 0.000 0.856 250 Q CB -0.265 28.462 28.738 -0.018 0.000 0.902 250 Q HN 0.621 nan 8.270 nan 0.000 0.425 251 W N 0.458 121.740 121.300 -0.030 0.000 2.584 251 W HA 0.058 4.718 4.660 -0.000 0.000 0.264 251 W C 1.094 177.605 176.519 -0.014 0.000 1.264 251 W CA 0.039 57.370 57.345 -0.023 0.000 1.306 251 W CB -0.410 29.037 29.460 -0.021 0.000 1.110 251 W HN 0.010 nan 8.180 nan 0.000 0.606 252 R N 1.081 121.158 120.500 -0.704 0.000 2.237 252 R HA -0.014 4.326 4.340 -0.000 0.000 0.219 252 R C 2.086 178.276 176.300 -0.183 0.000 1.080 252 R CA 1.018 56.752 56.100 -0.611 0.000 0.995 252 R CB -0.248 29.570 30.300 -0.803 0.000 0.875 252 R HN 0.297 nan 8.270 nan 0.000 0.462 253 L N 0.263 121.394 121.223 -0.153 0.000 2.592 253 L HA 0.104 4.444 4.340 -0.000 0.000 0.227 253 L C 0.350 177.221 176.870 0.001 0.000 1.127 253 L CA 0.091 54.885 54.840 -0.076 0.000 0.884 253 L CB 0.031 42.007 42.059 -0.139 0.000 1.065 253 L HN -0.063 nan 8.230 nan 0.000 0.457 254 R N 0.877 121.406 120.500 0.048 0.000 2.198 254 R HA 0.196 4.535 4.340 -0.000 0.000 0.339 254 R C 0.959 177.315 176.300 0.094 0.000 1.020 254 R CA -0.377 55.767 56.100 0.074 0.000 0.864 254 R CB 1.307 31.670 30.300 0.106 0.000 1.105 254 R HN 0.002 nan 8.270 nan 0.000 0.463 255 R N 2.124 122.657 120.500 0.056 0.000 2.103 255 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 255 R C 1.477 177.807 176.300 0.050 0.000 1.142 255 R CA 1.757 57.882 56.100 0.042 0.000 0.960 255 R CB 0.097 30.401 30.300 0.006 0.000 0.858 255 R HN 0.686 nan 8.270 nan 0.000 0.439 256 E N -0.123 120.103 120.200 0.043 0.000 2.077 256 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 256 E C 2.100 178.724 176.600 0.039 0.000 0.989 256 E CA 1.127 57.546 56.400 0.032 0.000 0.800 256 E CB 0.013 29.726 29.700 0.021 0.000 0.746 256 E HN 0.262 nan 8.360 nan 0.000 0.452 257 L N -0.353 120.920 121.223 0.083 0.000 2.127 257 L HA 0.015 4.355 4.340 -0.000 0.000 0.203 257 L C 2.413 179.385 176.870 0.170 0.000 1.080 257 L CA 0.951 55.842 54.840 0.086 0.000 0.768 257 L CB -0.123 42.034 42.059 0.163 0.000 0.924 257 L HN 0.129 nan 8.230 nan 0.000 0.444 258 A N -0.871 122.135 122.820 0.311 0.000 1.935 258 A HA 0.239 4.559 4.320 -0.000 0.000 0.214 258 A C 1.952 179.655 177.584 0.198 0.000 1.178 258 A CA 1.083 53.350 52.037 0.385 0.000 0.640 258 A CB -0.469 18.714 19.000 0.304 0.000 0.825 258 A HN 0.479 nan 8.150 nan 0.000 0.447 259 G N -2.739 106.133 108.800 0.121 0.000 2.199 259 G HA2 0.241 4.201 3.960 -0.000 0.000 0.254 259 G HA3 0.241 4.201 3.960 -0.000 0.000 0.254 259 G C 0.996 175.956 174.900 0.101 0.000 0.982 259 G CA 0.646 45.797 45.100 0.086 0.000 0.632 259 G HN 2.179 nan 8.290 nan 0.000 0.529 260 G N -2.118 106.749 108.800 0.112 0.000 2.313 260 G HA2 0.653 4.613 3.960 -0.000 0.000 0.296 260 G HA3 0.653 4.613 3.960 -0.000 0.000 0.296 260 G C 0.379 175.367 174.900 0.146 0.000 1.356 260 G CA 0.785 45.943 45.100 0.096 0.000 0.833 260 G HN 1.474 nan 8.290 nan 0.000 0.552 261 G N -0.673 108.208 108.800 0.135 0.000 2.928 261 G HA2 0.495 4.455 3.960 -0.000 0.000 0.163 261 G HA3 0.495 4.455 3.960 -0.000 0.000 0.163 261 G C 1.919 176.772 174.900 -0.078 0.000 1.573 261 G CA 1.558 46.741 45.100 0.138 0.000 1.084 261 G HN 1.846 nan 8.290 nan 0.000 0.569 262 S N -0.610 114.741 115.700 -0.582 0.000 2.402 262 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 262 S C 2.336 176.786 174.600 -0.249 0.000 1.030 262 S CA 1.679 59.376 58.200 -0.839 0.000 1.003 262 S CB -0.377 62.286 63.200 -0.895 0.000 0.813 262 S HN 0.398 nan 8.310 nan 0.000 0.477 263 L N 1.056 122.212 121.223 -0.112 0.000 2.017 263 L HA 0.092 4.431 4.340 -0.000 0.000 0.208 263 L C 2.521 179.315 176.870 -0.127 0.000 1.073 263 L CA 1.886 56.632 54.840 -0.158 0.000 0.745 263 L CB -0.821 41.068 42.059 -0.284 0.000 0.894 263 L HN 0.252 nan 8.230 nan 0.000 0.432 264 M N -0.917 118.677 119.600 -0.011 0.000 2.213 264 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 264 M C 1.901 178.239 176.300 0.064 0.000 1.062 264 M CA 1.654 56.974 55.300 0.033 0.000 1.105 264 M CB -1.100 31.580 32.600 0.133 0.000 1.385 264 M HN 0.394 nan 8.290 nan 0.000 0.417 265 D N 0.096 120.548 120.400 0.086 0.000 2.202 265 D HA -0.000 4.640 4.640 -0.000 0.000 0.214 265 D C 1.772 178.194 176.300 0.203 0.000 0.967 265 D CA 1.037 55.129 54.000 0.153 0.000 0.871 265 D CB 0.355 41.287 40.800 0.221 0.000 1.020 265 D HN 0.467 nan 8.370 nan 0.000 0.474 266 I N -4.395 116.281 120.570 0.177 0.000 4.607 266 I HA 0.457 4.627 4.170 -0.000 0.000 0.324 266 I C 2.016 178.337 176.117 0.340 0.000 1.279 266 I CA 0.087 61.588 61.300 0.336 0.000 1.286 266 I CB 0.039 38.163 38.000 0.206 0.000 1.265 266 I HN -0.036 nan 8.210 nan 0.000 0.446 267 G N 2.337 111.241 108.800 0.173 0.000 2.448 267 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 267 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 267 G C 1.606 176.569 174.900 0.105 0.000 1.127 267 G CA 0.920 46.158 45.100 0.229 0.000 0.766 267 G HN 0.502 nan 8.290 nan 0.000 0.552 268 I N -0.850 119.725 120.570 0.008 0.000 2.423 268 I HA -0.215 3.954 4.170 -0.000 0.000 0.254 268 I C 2.278 178.414 176.117 0.032 0.000 1.151 268 I CA 1.148 62.411 61.300 -0.061 0.000 1.421 268 I CB 0.011 37.964 38.000 -0.079 0.000 1.079 268 I HN 0.266 nan 8.210 nan 0.000 0.431 269 Y N 0.695 121.109 120.300 0.191 0.000 2.181 269 Y HA -0.136 4.413 4.550 -0.000 0.000 0.288 269 Y C 2.596 178.661 175.900 0.275 0.000 1.146 269 Y CA 1.707 59.984 58.100 0.295 0.000 1.164 269 Y CB -1.025 37.637 38.460 0.337 0.000 0.982 269 Y HN 0.195 nan 8.280 nan 0.000 0.515 270 G N -0.372 108.687 108.800 0.432 0.000 2.408 270 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 270 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 270 G C 1.615 176.528 174.900 0.021 0.000 1.150 270 G CA 0.986 46.166 45.100 0.133 0.000 0.776 270 G HN 0.320 nan 8.290 nan 0.000 0.542 271 L N 1.221 122.533 121.223 0.148 0.000 1.988 271 L HA 0.037 4.376 4.340 -0.000 0.000 0.207 271 L C 2.292 179.114 176.870 -0.079 0.000 1.071 271 L CA 2.594 57.450 54.840 0.025 0.000 0.744 271 L CB -1.044 40.893 42.059 -0.203 0.000 0.893 271 L HN 0.275 nan 8.230 nan 0.000 0.433 272 N N -0.563 118.085 118.700 -0.086 0.000 2.104 272 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 272 N C 1.865 177.157 175.510 -0.364 0.000 1.024 272 N CA 1.653 54.638 53.050 -0.108 0.000 0.853 272 N CB -0.572 37.889 38.487 -0.042 0.000 1.008 272 N HN 0.495 nan 8.380 nan 0.000 0.424 273 G N -1.147 107.338 108.800 -0.526 0.000 2.421 273 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.216 273 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.216 273 G C 1.509 175.795 174.900 -1.023 0.000 1.171 273 G CA 1.399 45.772 45.100 -1.212 0.000 0.775 273 G HN 0.336 nan 8.290 nan 0.000 0.543 274 T N 0.618 114.786 114.554 -0.643 0.000 2.737 274 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 274 T C 2.499 176.953 174.700 -0.410 0.000 1.040 274 T CA 1.414 63.246 62.100 -0.447 0.000 1.142 274 T CB -0.146 68.621 68.868 -0.169 0.000 0.861 274 T HN 0.298 nan 8.240 nan 0.000 0.456 275 R N 0.231 120.554 120.500 -0.295 0.000 2.066 275 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 275 R C 2.469 178.550 176.300 -0.365 0.000 1.131 275 R CA 1.720 57.712 56.100 -0.180 0.000 0.955 275 R CB -0.433 29.899 30.300 0.055 0.000 0.851 275 R HN 0.670 nan 8.270 nan 0.000 0.432 276 Y N -0.749 119.457 120.300 -0.157 0.000 2.519 276 Y HA 0.152 4.702 4.550 -0.000 0.000 0.287 276 Y C 1.636 177.384 175.900 -0.255 0.000 1.128 276 Y CA 0.168 58.159 58.100 -0.181 0.000 1.282 276 Y CB -0.613 37.837 38.460 -0.017 0.000 1.027 276 Y HN -0.091 nan 8.280 nan 0.000 0.551 277 L N -0.111 120.991 121.223 -0.201 0.000 2.095 277 L HA -0.058 4.282 4.340 -0.000 0.000 0.204 277 L C 2.206 178.931 176.870 -0.242 0.000 1.080 277 L CA 0.953 55.718 54.840 -0.125 0.000 0.759 277 L CB -0.330 41.610 42.059 -0.199 0.000 0.914 277 L HN 0.264 nan 8.230 nan 0.000 0.439 278 L N -0.535 120.447 121.223 -0.402 0.000 2.341 278 L HA 0.092 4.432 4.340 -0.000 0.000 0.214 278 L C 1.346 177.949 176.870 -0.446 0.000 1.115 278 L CA 0.615 55.184 54.840 -0.452 0.000 0.820 278 L CB -0.537 41.095 42.059 -0.711 0.000 0.944 278 L HN 0.493 nan 8.230 nan 0.000 0.452 279 G N 1.433 109.846 108.800 -0.644 0.000 2.225 279 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 279 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 279 G C 0.002 174.493 174.900 -0.681 0.000 1.060 279 G CA 0.689 45.260 45.100 -0.882 0.000 0.833 279 G HN 0.598 nan 8.290 nan 0.000 0.498 280 E N -1.908 117.943 120.200 -0.582 0.000 2.439 280 E HA 0.667 5.017 4.350 -0.000 0.000 0.279 280 E C -1.298 175.423 176.600 0.202 0.000 1.077 280 E CA -1.285 55.082 56.400 -0.055 0.000 0.849 280 E CB 0.893 30.596 29.700 0.004 0.000 1.408 280 E HN -0.015 nan 8.360 nan 0.000 0.457 281 E N 1.119 121.514 120.200 0.326 0.000 2.202 281 E HA 0.396 4.746 4.350 -0.000 0.000 0.272 281 E C -2.303 174.304 176.600 0.011 0.000 0.951 281 E CA -2.254 54.308 56.400 0.270 0.000 0.813 281 E CB 1.505 31.331 29.700 0.210 0.000 1.151 281 E HN 0.350 nan 8.360 nan 0.000 0.398 282 P HA 0.163 nan 4.420 nan 0.000 0.275 282 P C 0.669 177.623 177.300 -0.577 0.000 1.227 282 P CA -0.021 62.472 63.100 -1.011 0.000 0.781 282 P CB 0.774 31.921 31.700 -0.921 0.000 0.906 283 I N -0.480 119.797 120.570 -0.489 0.000 3.854 283 I HA 0.287 4.457 4.170 -0.000 0.000 0.312 283 I C 0.413 176.333 176.117 -0.328 0.000 1.273 283 I CA 0.074 61.163 61.300 -0.353 0.000 1.298 283 I CB 0.042 37.913 38.000 -0.214 0.000 1.071 283 I HN 0.355 nan 8.210 nan 0.000 0.428 284 E N 1.563 121.568 120.200 -0.325 0.000 2.380 284 E HA 0.581 4.930 4.350 -0.000 0.000 0.281 284 E C -1.211 175.266 176.600 -0.205 0.000 0.999 284 E CA -0.990 55.272 56.400 -0.230 0.000 0.800 284 E CB 2.433 32.044 29.700 -0.147 0.000 1.228 284 E HN 0.053 nan 8.360 nan 0.000 0.436 285 V N -0.682 119.152 119.914 -0.133 0.000 3.040 285 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 285 V C -0.928 175.163 176.094 -0.006 0.000 1.115 285 V CA -0.928 61.332 62.300 -0.066 0.000 0.998 285 V CB 1.995 33.779 31.823 -0.064 0.000 1.042 285 V HN 0.843 nan 8.190 nan 0.000 0.433 286 R N 1.358 121.886 120.500 0.045 0.000 2.725 286 R HA 0.949 5.289 4.340 -0.000 0.000 0.277 286 R C -0.849 175.529 176.300 0.130 0.000 0.987 286 R CA -0.223 55.918 56.100 0.068 0.000 0.901 286 R CB 2.388 32.716 30.300 0.046 0.000 1.207 286 R HN 1.364 nan 8.270 nan 0.000 0.463 287 A N 1.333 124.244 122.820 0.152 0.000 2.586 287 A HA 0.661 4.981 4.320 -0.000 0.000 0.290 287 A C -2.273 175.469 177.584 0.264 0.000 1.086 287 A CA -0.563 51.604 52.037 0.216 0.000 0.665 287 A CB 1.763 20.897 19.000 0.223 0.000 1.279 287 A HN 0.650 nan 8.150 nan 0.000 0.423 288 Y N -0.269 120.107 120.300 0.127 0.000 2.519 288 Y HA 0.699 5.249 4.550 -0.000 0.000 0.336 288 Y C -0.568 175.411 175.900 0.132 0.000 1.089 288 Y CA 0.054 58.219 58.100 0.108 0.000 1.025 288 Y CB 2.095 40.600 38.460 0.075 0.000 1.318 288 Y HN 1.040 nan 8.280 nan 0.000 0.452 289 T N 5.157 119.264 114.554 -0.744 0.000 2.900 289 T HA 0.607 4.957 4.350 -0.000 0.000 0.295 289 T C -2.440 171.854 174.700 -0.676 0.000 1.044 289 T CA -0.340 61.458 62.100 -0.503 0.000 0.995 289 T CB 0.925 69.681 68.868 -0.188 0.000 1.072 289 T HN 0.601 nan 8.240 nan 0.000 0.473 290 Y N 1.772 121.811 120.300 -0.436 0.000 2.513 290 Y HA 0.647 5.196 4.550 -0.000 0.000 0.340 290 Y C -1.302 174.493 175.900 -0.174 0.000 1.055 290 Y CA -0.504 57.440 58.100 -0.259 0.000 1.020 290 Y CB 2.058 40.464 38.460 -0.090 0.000 1.301 290 Y HN 0.669 nan 8.280 nan 0.000 0.453 291 S N 4.031 119.097 115.700 -1.057 0.000 2.546 291 S HA 0.159 4.629 4.470 -0.000 0.000 0.272 291 S C -1.859 172.256 174.600 -0.809 0.000 1.140 291 S CA -0.908 56.851 58.200 -0.736 0.000 0.920 291 S CB 1.463 64.417 63.200 -0.410 0.000 1.083 291 S HN 0.720 nan 8.310 nan 0.000 0.476 292 D N 4.002 124.205 120.400 -0.328 0.000 2.479 292 D HA 0.050 4.690 4.640 -0.000 0.000 0.257 292 D C -0.934 175.351 176.300 -0.025 0.000 1.230 292 D CA -1.369 52.595 54.000 -0.060 0.000 0.912 292 D CB 0.872 41.757 40.800 0.142 0.000 1.130 292 D HN 0.151 nan 8.370 nan 0.000 0.515 293 P HA -0.126 nan 4.420 nan 0.000 0.223 293 P C 0.336 177.648 177.300 0.020 0.000 1.144 293 P CA 0.685 63.776 63.100 -0.014 0.000 0.783 293 P CB 0.426 32.127 31.700 0.002 0.000 0.771 294 N N -0.434 118.289 118.700 0.039 0.000 2.280 294 N HA -0.000 4.739 4.740 -0.000 0.000 0.192 294 N C 0.253 175.775 175.510 0.020 0.000 1.109 294 N CA 0.247 53.315 53.050 0.029 0.000 0.855 294 N CB 0.059 38.568 38.487 0.037 0.000 0.974 294 N HN 0.177 nan 8.380 nan 0.000 0.482 295 D N 1.676 122.101 120.400 0.041 0.000 2.316 295 D HA -0.001 4.639 4.640 -0.000 0.000 0.245 295 D C 1.175 177.405 176.300 -0.117 0.000 1.171 295 D CA -0.159 53.834 54.000 -0.011 0.000 0.856 295 D CB 1.227 42.092 40.800 0.109 0.000 1.090 295 D HN 0.294 nan 8.370 nan 0.000 0.476 296 E N 3.422 123.533 120.200 -0.149 0.000 2.331 296 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 296 E C 1.121 177.558 176.600 -0.272 0.000 1.008 296 E CA 0.786 57.089 56.400 -0.162 0.000 0.843 296 E CB 0.070 29.694 29.700 -0.127 0.000 0.761 296 E HN 0.387 nan 8.360 nan 0.000 0.507 297 R N -0.284 119.904 120.500 -0.521 0.000 2.115 297 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 297 R C 0.574 176.448 176.300 -0.709 0.000 1.100 297 R CA 1.095 56.732 56.100 -0.772 0.000 0.980 297 R CB -0.030 29.499 30.300 -1.285 0.000 0.875 297 R HN 0.239 nan 8.270 nan 0.000 0.445 298 F N -0.690 119.239 119.950 -0.034 0.000 2.750 298 F HA 0.180 4.707 4.527 -0.000 0.000 0.297 298 F C 1.437 177.209 175.800 -0.047 0.000 1.138 298 F CA -0.676 57.307 58.000 -0.028 0.000 1.346 298 F CB -0.010 38.971 39.000 -0.031 0.000 0.965 298 F HN -0.282 nan 8.300 nan 0.000 0.514 299 V N 0.069 120.000 119.914 0.029 0.000 2.407 299 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 299 V C 1.857 177.961 176.094 0.016 0.000 1.055 299 V CA 2.171 64.477 62.300 0.010 0.000 1.049 299 V CB -0.264 31.546 31.823 -0.022 0.000 0.662 299 V HN 0.427 nan 8.190 nan 0.000 0.455 300 E N -0.888 119.328 120.200 0.026 0.000 2.399 300 E HA 0.156 4.506 4.350 -0.000 0.000 0.205 300 E C 0.312 176.924 176.600 0.021 0.000 0.906 300 E CA 0.302 56.711 56.400 0.015 0.000 0.998 300 E CB 1.294 31.000 29.700 0.009 0.000 1.002 300 E HN 0.554 nan 8.360 nan 0.000 0.501 301 V N 0.343 120.307 119.914 0.083 0.000 2.864 301 V HA 0.360 4.480 4.120 -0.000 0.000 0.314 301 V C -0.230 175.944 176.094 0.133 0.000 1.073 301 V CA -1.217 61.138 62.300 0.091 0.000 0.956 301 V CB 1.941 33.860 31.823 0.160 0.000 1.023 301 V HN 0.062 nan 8.190 nan 0.000 0.435 302 E N 1.940 122.152 120.200 0.020 0.000 2.373 302 E HA 0.066 4.416 4.350 -0.000 0.000 0.267 302 E C -0.189 176.329 176.600 -0.138 0.000 1.032 302 E CA 0.170 56.528 56.400 -0.071 0.000 0.889 302 E CB 1.649 31.296 29.700 -0.089 0.000 0.984 302 E HN 0.871 nan 8.360 nan 0.000 0.425 303 D N 3.381 123.489 120.400 -0.486 0.000 2.165 303 D HA -0.035 4.605 4.640 -0.000 0.000 0.213 303 D C -0.094 175.974 176.300 -0.387 0.000 0.983 303 D CA 0.899 54.403 54.000 -0.826 0.000 0.881 303 D CB 0.369 40.175 40.800 -1.658 0.000 1.028 303 D HN 0.424 nan 8.370 nan 0.000 0.457 304 R N -0.114 120.216 120.500 -0.283 0.000 2.514 304 R HA 0.644 4.983 4.340 -0.000 0.000 0.301 304 R C -0.799 175.477 176.300 -0.040 0.000 0.962 304 R CA -0.618 55.417 56.100 -0.108 0.000 0.882 304 R CB 2.462 32.740 30.300 -0.035 0.000 1.143 304 R HN 0.235 nan 8.270 nan 0.000 0.452 305 I N 3.303 123.907 120.570 0.057 0.000 2.722 305 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 305 I C -1.476 174.793 176.117 0.253 0.000 1.161 305 I CA -0.858 60.529 61.300 0.144 0.000 1.032 305 I CB 1.795 39.908 38.000 0.189 0.000 1.244 305 I HN 0.588 nan 8.210 nan 0.000 0.421 306 I N 6.745 127.457 120.570 0.235 0.000 2.436 306 I HA 0.420 4.589 4.170 -0.000 0.000 0.289 306 I C -1.485 174.779 176.117 0.244 0.000 1.010 306 I CA -0.440 60.935 61.300 0.126 0.000 1.098 306 I CB 1.496 39.547 38.000 0.085 0.000 1.266 306 I HN 0.611 nan 8.210 nan 0.000 0.434 307 W N 6.199 127.526 121.300 0.044 0.000 2.819 307 W HA 0.667 5.327 4.660 -0.000 0.000 0.337 307 W C -1.284 175.257 176.519 0.036 0.000 1.077 307 W CA -0.744 56.616 57.345 0.025 0.000 1.226 307 W CB 0.853 30.300 29.460 -0.022 0.000 1.419 307 W HN 0.339 nan 8.180 nan 0.000 0.502 308 Q N 4.395 124.289 119.800 0.156 0.000 2.342 308 Q HA 0.619 4.959 4.340 -0.000 0.000 0.267 308 Q C -1.363 174.696 176.000 0.098 0.000 1.038 308 Q CA -0.568 55.285 55.803 0.083 0.000 0.832 308 Q CB 2.009 30.775 28.738 0.046 0.000 1.323 308 Q HN 0.932 nan 8.270 nan 0.000 0.448 309 M N 2.518 122.164 119.600 0.078 0.000 2.550 309 M HA 0.545 5.025 4.480 -0.000 0.000 0.292 309 M C -0.710 175.551 176.300 -0.065 0.000 1.221 309 M CA -0.788 54.485 55.300 -0.045 0.000 0.873 309 M CB 3.253 35.787 32.600 -0.110 0.000 1.727 309 M HN 0.515 nan 8.290 nan 0.000 0.459 310 R N 0.995 121.360 120.500 -0.226 0.000 2.670 310 R HA 0.795 5.135 4.340 -0.000 0.000 0.289 310 R C -1.960 174.133 176.300 -0.345 0.000 0.965 310 R CA -0.306 55.725 56.100 -0.115 0.000 0.899 310 R CB 1.557 31.814 30.300 -0.071 0.000 1.173 310 R HN 0.547 nan 8.270 nan 0.000 0.456 311 F N 1.465 121.381 119.950 -0.057 0.000 2.575 311 F HA 0.426 4.953 4.527 -0.000 0.000 0.330 311 F C 1.450 177.218 175.800 -0.055 0.000 1.056 311 F CA -1.059 56.902 58.000 -0.065 0.000 0.964 311 F CB 1.327 40.284 39.000 -0.071 0.000 1.258 311 F HN 0.526 nan 8.300 nan 0.000 0.484 312 R N 0.708 121.281 120.500 0.121 0.000 2.105 312 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 312 R C 2.043 178.378 176.300 0.057 0.000 1.135 312 R CA 2.081 58.214 56.100 0.055 0.000 0.967 312 R CB -0.556 29.769 30.300 0.043 0.000 0.861 312 R HN 0.707 nan 8.270 nan 0.000 0.442 313 S N -1.777 113.968 115.700 0.075 0.000 2.507 313 S HA 0.070 4.540 4.470 -0.000 0.000 0.235 313 S C 1.501 176.119 174.600 0.030 0.000 0.988 313 S CA 0.831 59.050 58.200 0.032 0.000 0.944 313 S CB -0.031 63.168 63.200 -0.001 0.000 0.762 313 S HN 0.643 nan 8.310 nan 0.000 0.526 314 G N 0.367 109.203 108.800 0.059 0.000 2.195 314 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.224 314 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.224 314 G C 0.261 175.196 174.900 0.059 0.000 0.990 314 G CA -0.090 45.037 45.100 0.045 0.000 0.639 314 G HN 1.260 nan 8.290 nan 0.000 0.514 315 A N 0.179 123.040 122.820 0.069 0.000 2.425 315 A HA 0.735 5.055 4.320 -0.000 0.000 0.242 315 A C 0.420 178.110 177.584 0.177 0.000 1.077 315 A CA 0.484 52.546 52.037 0.041 0.000 0.781 315 A CB 0.334 19.266 19.000 -0.114 0.000 1.020 315 A HN 0.963 nan 8.150 nan 0.000 0.494 316 L N 0.807 122.101 121.223 0.119 0.000 2.301 316 L HA 0.760 5.100 4.340 -0.000 0.000 0.264 316 L C 0.205 177.164 176.870 0.149 0.000 1.016 316 L CA -0.558 54.385 54.840 0.171 0.000 0.821 316 L CB 2.403 44.519 42.059 0.095 0.000 1.346 316 L HN 0.899 nan 8.230 nan 0.000 0.429 317 S N -0.745 115.065 115.700 0.183 0.000 2.537 317 S HA 0.617 5.086 4.470 -0.000 0.000 0.270 317 S C -1.494 173.156 174.600 0.082 0.000 1.142 317 S CA -0.840 57.419 58.200 0.099 0.000 0.870 317 S CB 1.808 65.085 63.200 0.130 0.000 1.112 317 S HN 0.790 nan 8.310 nan 0.000 0.466 318 H N 0.183 119.170 119.070 -0.139 0.000 2.759 318 H HA 0.819 5.375 4.556 -0.000 0.000 0.354 318 H C -0.388 174.692 175.328 -0.412 0.000 1.074 318 H CA -0.842 55.057 56.048 -0.249 0.000 1.226 318 H CB 1.381 31.041 29.762 -0.169 0.000 1.648 318 H HN 1.073 nan 8.280 nan 0.000 0.529 319 G N 0.417 108.747 108.800 -0.783 0.000 2.695 319 G HA2 0.713 4.672 3.960 -0.000 0.000 0.290 319 G HA3 0.713 4.672 3.960 -0.000 0.000 0.290 319 G C -1.779 172.291 174.900 -1.383 0.000 1.410 319 G CA -0.420 44.048 45.100 -1.054 0.000 0.844 319 G HN 0.922 nan 8.290 nan 0.000 0.478 320 A N -0.493 121.750 122.820 -0.962 0.000 2.610 320 A HA 0.933 5.253 4.320 -0.000 0.000 0.291 320 A C -0.375 177.185 177.584 -0.040 0.000 1.086 320 A CA 0.106 51.843 52.037 -0.499 0.000 0.677 320 A CB 1.453 20.334 19.000 -0.199 0.000 1.278 320 A HN 2.143 nan 8.150 nan 0.000 0.414 321 S N -0.220 115.599 115.700 0.199 0.000 2.570 321 S HA 0.888 5.357 4.470 -0.000 0.000 0.286 321 S C -0.570 174.047 174.600 0.029 0.000 1.099 321 S CA -0.255 58.043 58.200 0.162 0.000 0.913 321 S CB 1.669 64.999 63.200 0.218 0.000 1.085 321 S HN 2.024 nan 8.310 nan 0.000 0.480 322 S N 0.525 116.215 115.700 -0.015 0.000 2.546 322 S HA 0.580 5.050 4.470 -0.000 0.000 0.272 322 S C -1.242 173.388 174.600 0.050 0.000 1.140 322 S CA -0.516 57.669 58.200 -0.026 0.000 0.920 322 S CB 0.984 64.196 63.200 0.021 0.000 1.083 322 S HN 0.693 nan 8.310 nan 0.000 0.476 323 Y N 2.494 122.798 120.300 0.007 0.000 2.462 323 Y HA 0.236 4.786 4.550 -0.000 0.000 0.261 323 Y C 2.223 178.218 175.900 0.158 0.000 1.146 323 Y CA 0.494 58.654 58.100 0.100 0.000 1.283 323 Y CB 0.334 38.924 38.460 0.217 0.000 1.090 323 Y HN 0.772 nan 8.280 nan 0.000 0.526 324 S N -1.886 113.960 115.700 0.245 0.000 2.578 324 S HA 0.179 4.649 4.470 -0.000 0.000 0.231 324 S C 0.546 175.226 174.600 0.133 0.000 0.994 324 S CA -0.068 58.263 58.200 0.218 0.000 0.956 324 S CB -0.404 62.920 63.200 0.207 0.000 0.870 324 S HN 0.175 nan 8.310 nan 0.000 0.494 325 T N -1.029 113.591 114.554 0.109 0.000 2.908 325 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 325 T C -0.179 174.560 174.700 0.065 0.000 1.034 325 T CA -0.536 61.608 62.100 0.073 0.000 1.010 325 T CB 1.505 70.405 68.868 0.053 0.000 1.068 325 T HN 0.010 nan 8.240 nan 0.000 0.481 326 T N 1.332 115.913 114.554 0.045 0.000 2.766 326 T HA 0.279 4.629 4.350 -0.000 0.000 0.295 326 T C 0.325 175.035 174.700 0.017 0.000 1.024 326 T CA -0.122 61.997 62.100 0.031 0.000 1.018 326 T CB -0.227 68.654 68.868 0.022 0.000 1.002 326 T HN 0.864 nan 8.240 nan 0.000 0.532 327 T N 4.080 118.636 114.554 0.003 0.000 2.447 327 T HA 0.048 4.397 4.350 -0.000 0.000 0.224 327 T C -0.180 174.503 174.700 -0.027 0.000 1.058 327 T CA 0.663 62.751 62.100 -0.021 0.000 1.224 327 T CB -0.609 68.240 68.868 -0.032 0.000 1.029 327 T HN 0.663 nan 8.240 nan 0.000 0.475 328 T N 2.834 117.366 114.554 -0.036 0.000 2.971 328 T HA 0.532 4.882 4.350 -0.000 0.000 0.304 328 T C -0.427 174.230 174.700 -0.071 0.000 1.038 328 T CA -0.747 61.328 62.100 -0.041 0.000 1.007 328 T CB 1.868 70.728 68.868 -0.013 0.000 1.055 328 T HN 0.411 nan 8.240 nan 0.000 0.451 329 S N 2.672 118.305 115.700 -0.113 0.000 2.385 329 S HA 0.488 4.958 4.470 -0.000 0.000 0.191 329 S C -0.966 173.479 174.600 -0.258 0.000 1.196 329 S CA -0.720 57.357 58.200 -0.205 0.000 1.178 329 S CB 0.168 63.208 63.200 -0.267 0.000 1.258 329 S HN 0.705 nan 8.310 nan 0.000 0.430 330 R N 3.562 123.957 120.500 -0.175 0.000 2.514 330 R HA 0.627 4.967 4.340 -0.000 0.000 0.296 330 R C -1.906 174.475 176.300 0.134 0.000 1.012 330 R CA -0.424 55.614 56.100 -0.104 0.000 0.897 330 R CB 0.690 30.971 30.300 -0.032 0.000 1.184 330 R HN 0.355 nan 8.270 nan 0.000 0.440 331 F N 1.081 121.009 119.950 -0.036 0.000 2.508 331 F HA 0.544 5.070 4.527 -0.000 0.000 0.325 331 F C 0.168 175.932 175.800 -0.062 0.000 1.090 331 F CA -1.146 56.821 58.000 -0.055 0.000 0.945 331 F CB 2.327 41.308 39.000 -0.033 0.000 1.156 331 F HN 0.378 nan 8.300 nan 0.000 0.463 332 S N 1.812 117.572 115.700 0.101 0.000 2.594 332 S HA 0.761 5.230 4.470 -0.000 0.000 0.296 332 S C -1.701 172.878 174.600 -0.035 0.000 1.124 332 S CA -0.433 57.779 58.200 0.020 0.000 1.011 332 S CB 1.181 64.371 63.200 -0.016 0.000 1.016 332 S HN 0.314 nan 8.310 nan 0.000 0.485 333 V N 6.007 125.905 119.914 -0.027 0.000 2.349 333 V HA 0.428 4.548 4.120 -0.000 0.000 0.284 333 V C -0.385 175.681 176.094 -0.047 0.000 1.014 333 V CA -0.622 61.641 62.300 -0.062 0.000 0.826 333 V CB 1.309 33.093 31.823 -0.065 0.000 1.009 333 V HN 0.873 nan 8.190 nan 0.000 0.431 334 Q N 2.831 122.601 119.800 -0.051 0.000 2.296 334 Q HA 0.634 4.974 4.340 -0.000 0.000 0.257 334 Q C 0.453 176.428 176.000 -0.041 0.000 0.942 334 Q CA -0.144 55.638 55.803 -0.034 0.000 0.939 334 Q CB 2.201 30.926 28.738 -0.021 0.000 1.198 334 Q HN 0.881 nan 8.270 nan 0.000 0.429 335 G N 0.970 109.750 108.800 -0.033 0.000 2.932 335 G HA2 0.245 4.205 3.960 -0.000 0.000 0.283 335 G HA3 0.245 4.205 3.960 -0.000 0.000 0.283 335 G C -0.256 174.629 174.900 -0.024 0.000 1.336 335 G CA -0.658 44.421 45.100 -0.035 0.000 1.056 335 G HN 0.724 nan 8.290 nan 0.000 0.522 336 D N -1.491 118.895 120.400 -0.023 0.000 2.339 336 D HA 0.077 4.717 4.640 -0.000 0.000 0.217 336 D C 1.188 177.480 176.300 -0.013 0.000 1.050 336 D CA 0.381 54.372 54.000 -0.016 0.000 0.856 336 D CB 0.556 41.346 40.800 -0.016 0.000 0.922 336 D HN 0.391 nan 8.370 nan 0.000 0.518 337 K N -0.509 119.882 120.400 -0.015 0.000 2.403 337 K HA 0.516 4.836 4.320 -0.000 0.000 0.199 337 K C 0.527 177.121 176.600 -0.010 0.000 1.199 337 K CA 0.440 56.718 56.287 -0.013 0.000 0.924 337 K CB 1.345 33.834 32.500 -0.018 0.000 1.137 337 K HN 0.145 nan 8.250 nan 0.000 0.510 338 A N 0.622 123.435 122.820 -0.011 0.000 2.581 338 A HA 0.619 4.939 4.320 -0.000 0.000 0.290 338 A C -1.608 175.972 177.584 -0.007 0.000 1.119 338 A CA -0.594 51.440 52.037 -0.005 0.000 0.670 338 A CB 1.547 20.542 19.000 -0.008 0.000 1.280 338 A HN -0.115 nan 8.150 nan 0.000 0.425 339 V N 0.628 120.542 119.914 -0.000 0.000 2.588 339 V HA 0.579 4.699 4.120 -0.000 0.000 0.304 339 V C -0.929 175.167 176.094 0.004 0.000 1.042 339 V CA -0.438 61.861 62.300 -0.002 0.000 0.877 339 V CB 1.408 33.233 31.823 0.002 0.000 0.996 339 V HN 0.917 nan 8.190 nan 0.000 0.425 340 L N 5.742 126.967 121.223 0.003 0.000 2.295 340 L HA 0.758 5.098 4.340 -0.000 0.000 0.285 340 L C -0.951 175.933 176.870 0.024 0.000 1.035 340 L CA -0.197 54.651 54.840 0.014 0.000 0.806 340 L CB 1.390 43.459 42.059 0.016 0.000 1.214 340 L HN 0.643 nan 8.230 nan 0.000 0.426 341 L N 6.056 127.295 121.223 0.026 0.000 2.349 341 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 341 L C -1.121 175.765 176.870 0.026 0.000 0.996 341 L CA -0.272 54.584 54.840 0.027 0.000 0.825 341 L CB 1.501 43.569 42.059 0.015 0.000 1.243 341 L HN 0.692 nan 8.230 nan 0.000 0.412 342 M N 4.964 124.586 119.600 0.035 0.000 2.101 342 M HA 0.446 4.926 4.480 -0.000 0.000 0.340 342 M C -1.225 175.031 176.300 -0.074 0.000 1.057 342 M CA -0.286 55.012 55.300 -0.005 0.000 0.984 342 M CB 1.298 33.916 32.600 0.031 0.000 1.560 342 M HN 0.513 nan 8.290 nan 0.000 0.435 343 D N 5.018 125.376 120.400 -0.070 0.000 2.300 343 D HA 0.325 4.964 4.640 -0.000 0.000 0.218 343 D C -2.849 173.416 176.300 -0.058 0.000 1.326 343 D CA -0.995 52.955 54.000 -0.083 0.000 0.942 343 D CB 1.967 42.736 40.800 -0.051 0.000 1.495 343 D HN 0.141 nan 8.370 nan 0.000 0.545 344 P HA 0.308 nan 4.420 nan 0.000 0.268 344 P C -0.056 177.145 177.300 -0.165 0.000 1.204 344 P CA -0.176 62.854 63.100 -0.117 0.000 0.768 344 P CB 1.367 33.016 31.700 -0.084 0.000 0.842 345 A N 2.756 125.392 122.820 -0.306 0.000 1.887 345 A HA 0.031 4.351 4.320 -0.000 0.000 0.212 345 A C 1.293 178.671 177.584 -0.343 0.000 1.198 345 A CA 1.657 53.425 52.037 -0.447 0.000 0.628 345 A CB -0.751 17.578 19.000 -1.118 0.000 0.847 345 A HN 0.537 nan 8.150 nan 0.000 0.449 346 T N -2.612 111.730 114.554 -0.353 0.000 3.415 346 T HA 0.499 4.848 4.350 -0.000 0.000 0.282 346 T C 0.586 175.163 174.700 -0.205 0.000 1.007 346 T CA 0.286 62.268 62.100 -0.197 0.000 0.958 346 T CB -0.047 68.712 68.868 -0.182 0.000 1.171 346 T HN 0.484 nan 8.240 nan 0.000 0.500 347 G N 0.180 108.882 108.800 -0.164 0.000 2.636 347 G HA2 0.366 4.326 3.960 -0.000 0.000 0.246 347 G HA3 0.366 4.326 3.960 -0.000 0.000 0.246 347 G C 0.263 175.134 174.900 -0.048 0.000 1.216 347 G CA -0.474 44.533 45.100 -0.155 0.000 0.854 347 G HN 0.251 nan 8.290 nan 0.000 0.572 348 Y N -0.312 119.860 120.300 -0.215 0.000 2.293 348 Y HA 0.083 4.633 4.550 -0.000 0.000 0.291 348 Y C 0.508 176.079 175.900 -0.549 0.000 1.137 348 Y CA 0.213 58.099 58.100 -0.357 0.000 1.202 348 Y CB -0.450 37.590 38.460 -0.700 0.000 0.990 348 Y HN 0.444 nan 8.280 nan 0.000 0.537 349 Y N -2.725 117.744 120.300 0.282 0.000 2.689 349 Y HA 0.365 4.915 4.550 -0.000 0.000 0.333 349 Y C 0.367 176.318 175.900 0.085 0.000 1.190 349 Y CA -2.383 55.821 58.100 0.174 0.000 1.063 349 Y CB 0.302 38.861 38.460 0.165 0.000 1.294 349 Y HN -0.327 nan 8.280 nan 0.000 0.466 350 Q N -0.281 119.664 119.800 0.242 0.000 2.457 350 Q HA -0.265 4.075 4.340 -0.000 0.000 0.283 350 Q C -1.021 175.016 176.000 0.062 0.000 1.234 350 Q CA 0.607 56.484 55.803 0.123 0.000 0.877 350 Q CB -1.653 27.153 28.738 0.114 0.000 1.250 350 Q HN 0.907 nan 8.270 nan 0.000 0.481 351 N N 0.179 118.909 118.700 0.050 0.000 2.479 351 N HA 0.481 5.221 4.740 -0.000 0.000 0.257 351 N C -0.106 175.408 175.510 0.008 0.000 1.232 351 N CA -0.036 53.019 53.050 0.008 0.000 0.920 351 N CB 0.585 39.074 38.487 0.004 0.000 1.105 351 N HN 0.246 nan 8.380 nan 0.000 0.444 352 L N 3.401 124.619 121.223 -0.008 0.000 2.493 352 L HA 0.549 4.889 4.340 -0.000 0.000 0.265 352 L C -1.222 175.646 176.870 -0.004 0.000 0.954 352 L CA -0.623 54.216 54.840 -0.001 0.000 0.844 352 L CB 1.206 43.264 42.059 -0.001 0.000 1.302 352 L HN 0.530 nan 8.230 nan 0.000 0.405 353 I N 0.913 121.488 120.570 0.008 0.000 2.693 353 I HA 0.831 5.000 4.170 -0.000 0.000 0.303 353 I C -0.940 175.186 176.117 0.015 0.000 1.025 353 I CA -0.464 60.844 61.300 0.014 0.000 1.086 353 I CB 2.238 40.254 38.000 0.025 0.000 1.268 353 I HN 0.579 nan 8.210 nan 0.000 0.440 354 S N 3.486 119.196 115.700 0.017 0.000 2.572 354 S HA 0.587 5.057 4.470 -0.000 0.000 0.274 354 S C -1.165 173.447 174.600 0.020 0.000 1.150 354 S CA -0.471 57.740 58.200 0.018 0.000 0.944 354 S CB 1.770 64.979 63.200 0.016 0.000 1.071 354 S HN 0.544 nan 8.310 nan 0.000 0.479 355 V N 5.891 125.817 119.914 0.020 0.000 2.350 355 V HA 0.442 4.562 4.120 -0.000 0.000 0.276 355 V C -0.179 175.931 176.094 0.027 0.000 1.028 355 V CA -0.383 61.928 62.300 0.017 0.000 0.860 355 V CB 1.100 32.928 31.823 0.008 0.000 0.990 355 V HN 0.854 nan 8.190 nan 0.000 0.453 356 Q N 3.272 123.089 119.800 0.027 0.000 2.312 356 Q HA 0.765 5.105 4.340 -0.000 0.000 0.263 356 Q C -0.245 175.781 176.000 0.043 0.000 0.995 356 Q CA -0.663 55.164 55.803 0.041 0.000 0.853 356 Q CB 2.528 31.284 28.738 0.030 0.000 1.300 356 Q HN 0.867 nan 8.270 nan 0.000 0.448 357 T N -1.932 112.667 114.554 0.076 0.000 2.864 357 T HA 0.494 4.844 4.350 -0.000 0.000 0.299 357 T C -2.855 171.912 174.700 0.113 0.000 1.166 357 T CA -2.410 59.740 62.100 0.083 0.000 1.007 357 T CB 1.262 70.179 68.868 0.081 0.000 1.219 357 T HN 0.170 nan 8.240 nan 0.000 0.506 358 P HA 0.296 nan 4.420 nan 0.000 0.258 358 P C 1.120 178.443 177.300 0.038 0.000 1.187 358 P CA 1.575 64.706 63.100 0.052 0.000 0.767 358 P CB -0.169 31.555 31.700 0.040 0.000 0.770 359 G N 1.994 110.751 108.800 -0.072 0.000 2.176 359 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.253 359 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.253 359 G C -0.128 174.426 174.900 -0.578 0.000 0.979 359 G CA -0.215 44.708 45.100 -0.294 0.000 0.641 359 G HN 0.683 nan 8.290 nan 0.000 0.530 360 H N -0.719 118.351 119.070 -0.000 0.000 2.930 360 H HA 0.736 5.291 4.556 -0.000 0.000 0.371 360 H C -0.113 175.215 175.328 0.001 0.000 1.169 360 H CA 0.018 56.066 56.048 0.001 0.000 1.157 360 H CB 2.153 31.915 29.762 0.001 0.000 1.789 360 H HN 0.860 nan 8.280 nan 0.000 0.547 361 A N 2.533 125.426 122.820 0.123 0.000 2.679 361 A HA 0.337 4.657 4.320 -0.000 0.000 0.288 361 A C -1.142 176.479 177.584 0.061 0.000 1.160 361 A CA -0.911 51.167 52.037 0.068 0.000 0.763 361 A CB 0.145 19.166 19.000 0.036 0.000 1.270 361 A HN 0.642 nan 8.150 nan 0.000 0.417 362 N N 2.554 121.285 118.700 0.053 0.000 2.469 362 N HA 0.229 4.968 4.740 -0.000 0.000 0.239 362 N C -0.425 175.101 175.510 0.026 0.000 1.053 362 N CA 0.115 53.188 53.050 0.037 0.000 0.937 362 N CB 1.088 39.590 38.487 0.025 0.000 1.163 362 N HN 0.723 nan 8.380 nan 0.000 0.509 363 Q N 0.606 120.420 119.800 0.024 0.000 2.230 363 Q HA 0.523 4.863 4.340 -0.000 0.000 0.248 363 Q C -0.443 175.567 176.000 0.017 0.000 0.915 363 Q CA -0.275 55.539 55.803 0.018 0.000 0.900 363 Q CB 1.362 30.109 28.738 0.015 0.000 1.229 363 Q HN 0.350 nan 8.270 nan 0.000 0.439 364 S N 2.706 118.415 115.700 0.016 0.000 2.541 364 S HA 0.777 5.247 4.470 -0.000 0.000 0.280 364 S C -0.789 173.820 174.600 0.015 0.000 1.112 364 S CA -0.804 57.406 58.200 0.016 0.000 0.925 364 S CB 1.504 64.714 63.200 0.017 0.000 1.067 364 S HN 0.625 nan 8.310 nan 0.000 0.479 365 M N 0.443 120.052 119.600 0.016 0.000 2.880 365 M HA 0.577 5.057 4.480 -0.000 0.000 0.269 365 M C -1.823 174.489 176.300 0.019 0.000 1.248 365 M CA -0.895 54.415 55.300 0.017 0.000 0.821 365 M CB 0.630 33.237 32.600 0.012 0.000 1.650 365 M HN 0.411 nan 8.290 nan 0.000 0.479 366 M N 2.034 121.648 119.600 0.024 0.000 2.239 366 M HA 0.363 4.843 4.480 -0.000 0.000 0.348 366 M C -2.087 174.219 176.300 0.010 0.000 1.239 366 M CA -1.182 54.134 55.300 0.026 0.000 1.114 366 M CB -1.027 31.596 32.600 0.039 0.000 1.641 366 M HN 0.443 nan 8.290 nan 0.000 0.453 367 P HA -0.009 nan 4.420 nan 0.000 0.270 367 P C 0.574 177.847 177.300 -0.045 0.000 1.227 367 P CA -0.133 62.970 63.100 0.005 0.000 0.788 367 P CB 0.366 32.091 31.700 0.041 0.000 0.926 368 Q N 0.083 119.811 119.800 -0.121 0.000 2.402 368 Q HA 0.037 4.377 4.340 -0.000 0.000 0.206 368 Q C 0.522 176.223 176.000 -0.499 0.000 0.919 368 Q CA 1.567 57.170 55.803 -0.333 0.000 0.923 368 Q CB -0.167 28.279 28.738 -0.488 0.000 1.048 368 Q HN 0.427 nan 8.270 nan 0.000 0.515 369 F N 1.045 121.011 119.950 0.026 0.000 2.729 369 F HA 0.361 4.888 4.527 -0.000 0.000 0.304 369 F C 1.150 176.969 175.800 0.032 0.000 1.008 369 F CA -0.725 57.292 58.000 0.027 0.000 1.188 369 F CB 0.573 39.589 39.000 0.026 0.000 0.980 369 F HN -0.026 nan 8.300 nan 0.000 0.627 370 I N -1.424 119.265 120.570 0.199 0.000 2.822 370 I HA 0.520 4.690 4.170 -0.000 0.000 0.312 370 I C -0.339 175.831 176.117 0.089 0.000 1.011 370 I CA -0.885 60.495 61.300 0.133 0.000 1.105 370 I CB 2.218 40.287 38.000 0.115 0.000 1.291 370 I HN 0.005 nan 8.210 nan 0.000 0.474 371 M N 5.342 124.987 119.600 0.076 0.000 1.986 371 M HA 0.359 4.839 4.480 -0.000 0.000 0.247 371 M C -2.157 174.176 176.300 0.055 0.000 0.851 371 M CA -1.786 53.552 55.300 0.063 0.000 0.785 371 M CB 1.299 33.938 32.600 0.064 0.000 1.554 371 M HN 0.471 nan 8.290 nan 0.000 0.361 372 P HA -0.021 nan 4.420 nan 0.000 0.221 372 P C -0.005 177.319 177.300 0.040 0.000 1.145 372 P CA 0.848 63.973 63.100 0.041 0.000 0.795 372 P CB 0.261 31.984 31.700 0.038 0.000 0.775 373 A N -0.795 122.051 122.820 0.044 0.000 2.515 373 A HA 0.402 4.722 4.320 -0.000 0.000 0.298 373 A C -0.548 177.066 177.584 0.051 0.000 1.059 373 A CA -0.753 51.311 52.037 0.045 0.000 0.698 373 A CB 0.609 19.634 19.000 0.042 0.000 1.289 373 A HN -0.032 nan 8.150 nan 0.000 0.404 374 N N 0.331 119.063 118.700 0.052 0.000 2.415 374 N HA 0.131 4.871 4.740 -0.000 0.000 0.248 374 N C 0.358 175.903 175.510 0.059 0.000 1.271 374 N CA -0.015 53.069 53.050 0.056 0.000 0.913 374 N CB 0.396 38.912 38.487 0.048 0.000 1.129 374 N HN 0.856 nan 8.380 nan 0.000 0.444 375 N N 0.046 118.793 118.700 0.077 0.000 2.415 375 N HA -0.103 4.637 4.740 -0.000 0.000 0.248 375 N C 1.001 176.516 175.510 0.009 0.000 1.271 375 N CA -0.142 52.957 53.050 0.082 0.000 0.913 375 N CB 0.454 39.055 38.487 0.189 0.000 1.129 375 N HN 0.598 nan 8.380 nan 0.000 0.444 376 Q N -0.051 119.673 119.800 -0.125 0.000 2.135 376 Q HA -0.222 4.117 4.340 -0.000 0.000 0.204 376 Q C 0.847 176.690 176.000 -0.261 0.000 0.981 376 Q CA 1.467 57.139 55.803 -0.218 0.000 0.856 376 Q CB -0.549 27.970 28.738 -0.365 0.000 0.902 376 Q HN 0.692 nan 8.270 nan 0.000 0.425 377 F N 1.917 121.874 119.950 0.012 0.000 2.098 377 F HA -0.061 4.466 4.527 -0.000 0.000 0.294 377 F C 2.700 178.414 175.800 -0.143 0.000 1.107 377 F CA 1.248 59.208 58.000 -0.068 0.000 1.234 377 F CB -0.678 38.248 39.000 -0.122 0.000 1.002 377 F HN -0.008 nan 8.300 nan 0.000 0.472 378 S N 0.279 116.021 115.700 0.071 0.000 2.368 378 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 378 S C 2.340 176.901 174.600 -0.065 0.000 1.030 378 S CA 1.038 59.214 58.200 -0.040 0.000 0.999 378 S CB -0.799 62.410 63.200 0.015 0.000 0.844 378 S HN 0.361 nan 8.310 nan 0.000 0.459 379 A N 1.348 124.147 122.820 -0.034 0.000 1.933 379 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 379 A C 2.130 179.600 177.584 -0.191 0.000 1.175 379 A CA 1.648 53.660 52.037 -0.041 0.000 0.628 379 A CB -0.693 18.329 19.000 0.037 0.000 0.814 379 A HN 0.558 nan 8.150 nan 0.000 0.444 380 Q N -0.289 119.349 119.800 -0.269 0.000 2.050 380 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 380 Q C 2.032 177.824 176.000 -0.346 0.000 0.980 380 Q CA 1.659 57.148 55.803 -0.524 0.000 0.840 380 Q CB -0.253 28.335 28.738 -0.250 0.000 0.898 380 Q HN 0.681 nan 8.270 nan 0.000 0.424 381 L N 0.785 121.855 121.223 -0.256 0.000 2.012 381 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 381 L C 2.142 178.980 176.870 -0.053 0.000 1.073 381 L CA 1.354 56.050 54.840 -0.240 0.000 0.748 381 L CB -0.475 41.284 42.059 -0.500 0.000 0.891 381 L HN 0.223 nan 8.230 nan 0.000 0.431 382 D N -1.485 118.878 120.400 -0.062 0.000 2.219 382 D HA -0.194 4.446 4.640 -0.000 0.000 0.205 382 D C 2.016 178.262 176.300 -0.090 0.000 0.970 382 D CA 0.852 54.849 54.000 -0.004 0.000 0.851 382 D CB -0.202 40.637 40.800 0.065 0.000 0.943 382 D HN 0.379 nan 8.370 nan 0.000 0.488 383 H N 0.325 119.256 119.070 -0.231 0.000 2.353 383 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 383 H C 2.122 177.294 175.328 -0.260 0.000 1.090 383 H CA 0.886 56.782 56.048 -0.254 0.000 1.327 383 H CB 0.017 29.505 29.762 -0.458 0.000 1.383 383 H HN 0.099 nan 8.280 nan 0.000 0.508 384 L N 1.067 122.135 121.223 -0.259 0.000 2.027 384 L HA -0.019 4.321 4.340 -0.000 0.000 0.206 384 L C 2.725 179.143 176.870 -0.753 0.000 1.074 384 L CA 1.951 56.576 54.840 -0.359 0.000 0.745 384 L CB -1.165 40.804 42.059 -0.149 0.000 0.898 384 L HN 0.264 nan 8.230 nan 0.000 0.433 385 A N -0.409 121.823 122.820 -0.980 0.000 1.873 385 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 385 A C 2.157 179.292 177.584 -0.748 0.000 1.193 385 A CA 2.129 53.289 52.037 -1.461 0.000 0.629 385 A CB -0.786 17.782 19.000 -0.719 0.000 0.826 385 A HN 0.632 nan 8.150 nan 0.000 0.447 386 E N -0.359 119.545 120.200 -0.493 0.000 2.110 386 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 386 E C 2.306 178.687 176.600 -0.365 0.000 0.988 386 E CA 0.882 57.049 56.400 -0.388 0.000 0.804 386 E CB -0.321 29.208 29.700 -0.284 0.000 0.745 386 E HN 0.626 nan 8.360 nan 0.000 0.458 387 A N 1.018 123.575 122.820 -0.438 0.000 1.908 387 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 387 A C 2.501 179.923 177.584 -0.270 0.000 1.181 387 A CA 1.272 53.097 52.037 -0.353 0.000 0.627 387 A CB -0.645 18.127 19.000 -0.380 0.000 0.818 387 A HN 0.117 nan 8.150 nan 0.000 0.445 388 V N 0.218 119.927 119.914 -0.342 0.000 2.270 388 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 388 V C 2.428 178.435 176.094 -0.144 0.000 1.043 388 V CA 1.974 64.121 62.300 -0.255 0.000 1.014 388 V CB -0.697 30.937 31.823 -0.315 0.000 0.645 388 V HN 0.578 nan 8.190 nan 0.000 0.447 389 I N 0.870 121.336 120.570 -0.173 0.000 2.208 389 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 389 I C 1.802 177.857 176.117 -0.104 0.000 1.097 389 I CA 1.582 62.811 61.300 -0.117 0.000 1.363 389 I CB -0.428 37.471 38.000 -0.168 0.000 1.051 389 I HN 0.400 nan 8.210 nan 0.000 0.413 390 N N 1.052 119.672 118.700 -0.132 0.000 2.280 390 N HA -0.042 4.698 4.740 -0.000 0.000 0.192 390 N C 0.024 175.489 175.510 -0.076 0.000 1.109 390 N CA 0.167 53.158 53.050 -0.099 0.000 0.855 390 N CB -0.138 38.283 38.487 -0.110 0.000 0.974 390 N HN 0.287 nan 8.380 nan 0.000 0.482 391 N N 1.397 120.052 118.700 -0.075 0.000 2.681 391 N HA -0.176 4.564 4.740 -0.000 0.000 0.259 391 N C -1.429 174.050 175.510 -0.051 0.000 1.066 391 N CA 0.744 53.765 53.050 -0.049 0.000 0.717 391 N CB -0.665 37.806 38.487 -0.027 0.000 0.885 391 N HN 0.041 nan 8.380 nan 0.000 0.547 392 K N 0.521 120.877 120.400 -0.073 0.000 2.477 392 K HA 0.603 4.923 4.320 -0.000 0.000 0.255 392 K C -2.611 173.955 176.600 -0.057 0.000 0.952 392 K CA -1.599 54.651 56.287 -0.061 0.000 0.826 392 K CB 1.640 34.094 32.500 -0.077 0.000 1.331 392 K HN 0.104 nan 8.250 nan 0.000 0.437 393 P HA 0.125 nan 4.420 nan 0.000 0.274 393 P C -0.074 177.245 177.300 0.032 0.000 1.246 393 P CA -0.509 62.597 63.100 0.009 0.000 0.795 393 P CB 0.648 32.362 31.700 0.023 0.000 1.006 394 V N -0.371 119.599 119.914 0.092 0.000 2.743 394 V HA 0.369 4.489 4.120 -0.000 0.000 0.301 394 V C 1.913 178.207 176.094 0.334 0.000 1.057 394 V CA -0.610 61.840 62.300 0.250 0.000 1.006 394 V CB 0.937 32.904 31.823 0.240 0.000 1.024 394 V HN 0.583 nan 8.190 nan 0.000 0.473 395 R N 1.370 122.187 120.500 0.529 0.000 2.148 395 R HA 0.022 4.362 4.340 -0.000 0.000 0.227 395 R C 0.673 177.107 176.300 0.222 0.000 1.103 395 R CA 1.345 57.583 56.100 0.230 0.000 0.983 395 R CB 0.038 30.367 30.300 0.048 0.000 0.874 395 R HN 0.828 nan 8.270 nan 0.000 0.451 396 S N 2.744 118.662 115.700 0.365 0.000 2.217 396 S HA 0.323 4.793 4.470 -0.000 0.000 0.168 396 S C -2.491 172.302 174.600 0.321 0.000 1.526 396 S CA -1.269 57.174 58.200 0.405 0.000 1.150 396 S CB 1.631 65.158 63.200 0.545 0.000 1.158 396 S HN 0.259 nan 8.310 nan 0.000 0.473 397 P HA 0.219 nan 4.420 nan 0.000 0.276 397 P C 1.203 178.632 177.300 0.215 0.000 1.261 397 P CA -0.295 62.930 63.100 0.208 0.000 0.800 397 P CB 0.641 32.437 31.700 0.159 0.000 1.066 398 G N 0.998 109.909 108.800 0.185 0.000 2.475 398 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 398 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 398 G C 1.244 176.240 174.900 0.162 0.000 1.125 398 G CA 0.803 46.006 45.100 0.173 0.000 0.755 398 G HN 0.475 nan 8.290 nan 0.000 0.565 399 E N 0.054 120.355 120.200 0.169 0.000 2.153 399 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 399 E C 2.265 179.004 176.600 0.231 0.000 0.988 399 E CA 1.249 57.772 56.400 0.205 0.000 0.811 399 E CB -0.105 29.741 29.700 0.242 0.000 0.746 399 E HN 0.586 nan 8.360 nan 0.000 0.466 400 E N -0.033 120.315 120.200 0.246 0.000 2.072 400 E HA -0.069 4.280 4.350 -0.000 0.000 0.190 400 E C 2.099 178.789 176.600 0.151 0.000 0.982 400 E CA 1.524 58.043 56.400 0.199 0.000 0.803 400 E CB -0.695 29.140 29.700 0.226 0.000 0.755 400 E HN 0.202 nan 8.360 nan 0.000 0.453 401 G N 0.654 109.620 108.800 0.276 0.000 2.422 401 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 401 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 401 G C 1.673 176.655 174.900 0.136 0.000 1.146 401 G CA 0.964 46.247 45.100 0.305 0.000 0.769 401 G HN 0.380 nan 8.290 nan 0.000 0.547 402 M N -0.138 119.507 119.600 0.074 0.000 2.175 402 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 402 M C 2.575 178.826 176.300 -0.083 0.000 1.063 402 M CA 1.882 57.183 55.300 0.001 0.000 1.119 402 M CB -0.018 32.583 32.600 0.000 0.000 1.377 402 M HN 0.298 nan 8.290 nan 0.000 0.415 403 Q N 0.944 120.639 119.800 -0.175 0.000 2.096 403 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 403 Q C 1.356 177.287 176.000 -0.115 0.000 0.982 403 Q CA 2.453 58.071 55.803 -0.309 0.000 0.850 403 Q CB -0.400 27.812 28.738 -0.875 0.000 0.901 403 Q HN 0.527 nan 8.270 nan 0.000 0.422 404 D N -0.905 119.453 120.400 -0.069 0.000 2.097 404 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 404 D C 1.924 178.198 176.300 -0.043 0.000 0.984 404 D CA 1.377 55.356 54.000 -0.035 0.000 0.826 404 D CB -0.149 40.676 40.800 0.042 0.000 0.973 404 D HN 0.181 nan 8.370 nan 0.000 0.460 405 V N 0.906 120.808 119.914 -0.019 0.000 2.332 405 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 405 V C 2.582 178.649 176.094 -0.046 0.000 1.055 405 V CA 1.632 63.915 62.300 -0.029 0.000 1.038 405 V CB -0.399 31.421 31.823 -0.005 0.000 0.651 405 V HN 0.124 nan 8.190 nan 0.000 0.450 406 R N -0.803 119.662 120.500 -0.058 0.000 2.096 406 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 406 R C 2.184 178.547 176.300 0.105 0.000 1.127 406 R CA 1.377 57.430 56.100 -0.078 0.000 0.968 406 R CB -0.209 29.919 30.300 -0.286 0.000 0.861 406 R HN 0.325 nan 8.270 nan 0.000 0.440 407 L N 0.691 121.989 121.223 0.125 0.000 2.109 407 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 407 L C 2.037 178.842 176.870 -0.108 0.000 1.086 407 L CA 1.473 56.363 54.840 0.083 0.000 0.760 407 L CB -0.428 41.621 42.059 -0.016 0.000 0.910 407 L HN 0.233 nan 8.230 nan 0.000 0.437 408 I N -1.188 119.265 120.570 -0.196 0.000 2.315 408 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 408 I C 2.373 178.267 176.117 -0.372 0.000 1.117 408 I CA 0.668 61.724 61.300 -0.406 0.000 1.404 408 I CB -0.246 37.517 38.000 -0.394 0.000 1.071 408 I HN 0.313 nan 8.210 nan 0.000 0.419 409 Q N 0.665 120.398 119.800 -0.111 0.000 2.124 409 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 409 Q C 2.452 178.481 176.000 0.049 0.000 0.977 409 Q CA 1.795 57.621 55.803 0.037 0.000 0.850 409 Q CB -0.516 28.254 28.738 0.052 0.000 0.901 409 Q HN 0.560 nan 8.270 nan 0.000 0.429 410 A N 0.774 123.619 122.820 0.042 0.000 1.902 410 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 410 A C 2.188 179.776 177.584 0.007 0.000 1.181 410 A CA 1.018 53.096 52.037 0.069 0.000 0.623 410 A CB -0.616 18.460 19.000 0.127 0.000 0.818 410 A HN 0.307 nan 8.150 nan 0.000 0.443 411 I N -1.764 118.746 120.570 -0.099 0.000 2.226 411 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 411 I C 2.279 178.395 176.117 -0.003 0.000 1.100 411 I CA 1.215 62.445 61.300 -0.116 0.000 1.374 411 I CB -0.382 37.422 38.000 -0.326 0.000 1.057 411 I HN 0.346 nan 8.210 nan 0.000 0.413 412 Y N 0.795 121.080 120.300 -0.026 0.000 2.242 412 Y HA -0.222 4.328 4.550 -0.000 0.000 0.291 412 Y C 2.592 178.496 175.900 0.006 0.000 1.137 412 Y CA 1.036 59.127 58.100 -0.016 0.000 1.181 412 Y CB -0.719 37.726 38.460 -0.025 0.000 0.989 412 Y HN 0.257 nan 8.280 nan 0.000 0.527 413 E N -0.101 120.203 120.200 0.172 0.000 2.072 413 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 413 E C 2.337 178.994 176.600 0.095 0.000 0.985 413 E CA 0.941 57.408 56.400 0.112 0.000 0.801 413 E CB -0.073 29.682 29.700 0.090 0.000 0.750 413 E HN 0.367 nan 8.360 nan 0.000 0.452 414 A N 1.160 124.034 122.820 0.090 0.000 1.933 414 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 414 A C 2.331 179.981 177.584 0.110 0.000 1.175 414 A CA 1.739 53.826 52.037 0.084 0.000 0.628 414 A CB -0.558 18.484 19.000 0.071 0.000 0.814 414 A HN 0.388 nan 8.150 nan 0.000 0.444 415 A N -0.492 122.407 122.820 0.130 0.000 1.929 415 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 415 A C 2.255 179.905 177.584 0.111 0.000 1.176 415 A CA 1.486 53.606 52.037 0.139 0.000 0.628 415 A CB -0.448 18.636 19.000 0.140 0.000 0.816 415 A HN 0.536 nan 8.150 nan 0.000 0.444 416 R N -0.179 120.376 120.500 0.092 0.000 2.062 416 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 416 R C 2.326 178.667 176.300 0.069 0.000 1.136 416 R CA 2.249 58.387 56.100 0.063 0.000 0.948 416 R CB -0.525 29.805 30.300 0.049 0.000 0.845 416 R HN 0.617 nan 8.270 nan 0.000 0.430 417 T N -3.481 111.115 114.554 0.070 0.000 3.043 417 T HA 0.126 4.476 4.350 -0.000 0.000 0.263 417 T C 1.372 176.113 174.700 0.069 0.000 1.094 417 T CA 0.823 62.960 62.100 0.062 0.000 1.127 417 T CB 0.171 69.070 68.868 0.053 0.000 0.905 417 T HN 0.489 nan 8.240 nan 0.000 0.490 418 G N 1.578 110.430 108.800 0.088 0.000 2.143 418 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 418 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 418 G C 0.080 175.018 174.900 0.063 0.000 0.991 418 G CA 0.129 45.284 45.100 0.092 0.000 0.689 418 G HN 0.739 nan 8.290 nan 0.000 0.522 419 R N 0.133 120.666 120.500 0.056 0.000 2.892 419 R HA 0.590 4.929 4.340 -0.000 0.000 0.265 419 R C -2.558 173.763 176.300 0.036 0.000 1.025 419 R CA -1.923 54.200 56.100 0.038 0.000 0.982 419 R CB 2.028 32.346 30.300 0.031 0.000 1.185 419 R HN 0.116 nan 8.270 nan 0.000 0.484 420 P HA 0.123 nan 4.420 nan 0.000 0.275 420 P C -0.749 176.554 177.300 0.005 0.000 1.228 420 P CA -0.237 62.868 63.100 0.009 0.000 0.786 420 P CB 1.016 32.713 31.700 -0.006 0.000 0.927 421 V N 2.881 122.791 119.914 -0.007 0.000 2.444 421 V HA 0.230 4.350 4.120 -0.000 0.000 0.294 421 V C 0.473 176.536 176.094 -0.051 0.000 1.022 421 V CA -0.740 61.558 62.300 -0.004 0.000 0.850 421 V CB 1.066 32.902 31.823 0.022 0.000 0.992 421 V HN 0.557 nan 8.190 nan 0.000 0.426 422 N N 2.614 121.289 118.700 -0.042 0.000 2.475 422 N HA 0.204 4.944 4.740 -0.000 0.000 0.267 422 N C 0.763 176.170 175.510 -0.171 0.000 1.169 422 N CA 0.499 53.492 53.050 -0.096 0.000 0.947 422 N CB 1.039 39.499 38.487 -0.046 0.000 1.061 422 N HN 0.840 nan 8.380 nan 0.000 0.466 423 T N -1.156 113.151 114.554 -0.412 0.000 3.252 423 T HA 0.114 4.464 4.350 -0.000 0.000 0.286 423 T C 0.134 174.177 174.700 -1.094 0.000 1.013 423 T CA -0.556 60.930 62.100 -1.023 0.000 0.914 423 T CB -0.120 68.084 68.868 -1.107 0.000 1.131 423 T HN 0.325 nan 8.240 nan 0.000 0.529 424 D N 2.236 122.343 120.400 -0.488 0.000 2.767 424 D HA 0.125 4.765 4.640 -0.000 0.000 0.231 424 D C 0.180 176.415 176.300 -0.108 0.000 1.105 424 D CA -0.802 53.018 54.000 -0.300 0.000 1.024 424 D CB -0.511 40.199 40.800 -0.150 0.000 1.123 424 D HN 0.748 nan 8.370 nan 0.000 0.470 425 W N 0.670 121.986 121.300 0.027 0.000 3.325 425 W HA 0.448 5.108 4.660 -0.000 0.000 0.370 425 W C 1.130 177.687 176.519 0.063 0.000 1.169 425 W CA -0.795 56.573 57.345 0.039 0.000 1.874 425 W CB -0.832 28.649 29.460 0.034 0.000 1.076 425 W HN 0.176 nan 8.180 nan 0.000 0.684 426 G N 0.782 109.740 108.800 0.263 0.000 2.198 426 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.260 426 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.260 426 G C -0.074 174.994 174.900 0.280 0.000 1.025 426 G CA 0.167 45.398 45.100 0.219 0.000 0.769 426 G HN 0.607 nan 8.290 nan 0.000 0.507 427 Y N 0.165 120.651 120.300 0.311 0.000 2.597 427 Y HA 0.428 4.978 4.550 -0.000 0.000 0.336 427 Y C 0.256 176.243 175.900 0.145 0.000 1.216 427 Y CA -0.007 58.246 58.100 0.255 0.000 1.463 427 Y CB 0.942 39.618 38.460 0.359 0.000 1.303 427 Y HN 0.241 nan 8.280 nan 0.000 0.576 428 V N 7.569 127.049 119.914 -0.722 0.000 2.531 428 V HA 0.335 4.455 4.120 -0.000 0.000 0.301 428 V C -0.538 175.021 176.094 -0.892 0.000 1.034 428 V CA -1.123 60.832 62.300 -0.574 0.000 0.865 428 V CB 1.473 33.139 31.823 -0.261 0.000 0.995 428 V HN 0.649 nan 8.190 nan 0.000 0.424 429 R N 4.141 124.264 120.500 -0.627 0.000 2.351 429 R HA 0.210 4.550 4.340 -0.000 0.000 0.321 429 R C 0.154 176.242 176.300 -0.354 0.000 1.182 429 R CA -0.051 55.727 56.100 -0.537 0.000 1.011 429 R CB 0.024 29.839 30.300 -0.809 0.000 1.048 429 R HN 0.598 nan 8.270 nan 0.000 0.490 430 Q N 2.734 122.381 119.800 -0.254 0.000 2.271 430 Q HA 0.188 4.528 4.340 -0.000 0.000 0.273 430 Q C 1.033 176.962 176.000 -0.119 0.000 1.051 430 Q CA 1.025 56.739 55.803 -0.148 0.000 0.901 430 Q CB 1.144 29.829 28.738 -0.088 0.000 1.174 430 Q HN 0.930 nan 8.270 nan 0.000 0.385 431 G N 1.824 110.564 108.800 -0.099 0.000 2.175 431 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.244 431 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.244 431 G C 0.516 175.357 174.900 -0.099 0.000 0.982 431 G CA 0.102 45.159 45.100 -0.072 0.000 0.641 431 G HN 1.331 nan 8.290 nan 0.000 0.527 432 G N -1.725 106.973 108.800 -0.170 0.000 2.757 432 G HA2 0.161 4.121 3.960 -0.000 0.000 0.638 432 G HA3 0.161 4.121 3.960 -0.000 0.000 0.638 432 G C -0.138 174.581 174.900 -0.302 0.000 1.344 432 G CA -0.001 44.999 45.100 -0.166 0.000 0.855 432 G HN 1.211 nan 8.290 nan 0.000 0.537 433 Y N 0.000 120.250 120.300 -0.084 0.000 2.660 433 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 433 Y CA 0.000 58.014 58.100 -0.142 0.000 1.940 433 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758