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_B 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 0.000 0.000 1.274 53 A CA 0.000 52.037 52.037 0.001 0.000 0.836 53 A CB 0.000 19.000 19.000 0.000 0.000 0.831 54 T N -0.094 114.460 114.554 0.000 0.000 2.908 54 T HA 0.714 5.062 4.350 -0.004 0.000 0.290 54 T C -0.114 174.585 174.700 -0.001 0.000 1.034 54 T CA -0.755 61.344 62.100 -0.001 0.000 1.010 54 T CB 1.243 70.111 68.868 -0.000 0.000 1.068 54 T HN 0.997 nan 8.240 nan 0.000 0.481 55 L N 2.955 124.176 121.223 -0.002 0.000 2.483 55 L HA 0.364 4.702 4.340 -0.004 0.000 0.276 55 L C -1.992 174.876 176.870 -0.003 0.000 1.213 55 L CA -1.031 53.807 54.840 -0.003 0.000 0.843 55 L CB -0.374 41.682 42.059 -0.005 0.000 1.107 55 L HN 0.608 nan 8.230 nan 0.000 0.487 56 P HA 0.087 nan 4.420 nan 0.000 0.270 56 P C -0.149 177.149 177.300 -0.003 0.000 1.223 56 P CA 0.175 63.274 63.100 -0.002 0.000 0.785 56 P CB 0.565 32.264 31.700 -0.002 0.000 0.923 57 A N 2.321 125.140 122.820 -0.002 0.000 1.877 57 A HA -0.103 4.215 4.320 -0.004 0.000 0.216 57 A C 2.315 179.896 177.584 -0.005 0.000 1.186 57 A CA 2.193 54.229 52.037 -0.002 0.000 0.620 57 A CB -1.871 17.129 19.000 -0.000 0.000 0.822 57 A HN 0.649 nan 8.150 nan 0.000 0.443 58 G N -0.428 108.368 108.800 -0.006 0.000 2.476 58 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.218 58 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.218 58 G C 1.767 176.657 174.900 -0.017 0.000 1.164 58 G CA 1.823 46.916 45.100 -0.012 0.000 0.768 58 G HN 0.867 nan 8.290 nan 0.000 0.560 59 A N 0.579 123.389 122.820 -0.016 0.000 1.877 59 A HA 0.037 4.355 4.320 -0.004 0.000 0.216 59 A C 2.704 180.280 177.584 -0.014 0.000 1.186 59 A CA 2.240 54.266 52.037 -0.018 0.000 0.620 59 A CB -0.624 18.367 19.000 -0.015 0.000 0.822 59 A HN 0.321 nan 8.150 nan 0.000 0.443 60 S N -0.089 115.605 115.700 -0.011 0.000 2.419 60 S HA -0.164 4.304 4.470 -0.004 0.000 0.233 60 S C 1.783 176.378 174.600 -0.009 0.000 1.016 60 S CA 1.419 59.614 58.200 -0.009 0.000 0.974 60 S CB -0.259 62.938 63.200 -0.006 0.000 0.786 60 S HN 0.719 nan 8.310 nan 0.000 0.492 61 Q N 0.658 120.452 119.800 -0.010 0.000 2.444 61 Q HA 0.140 4.478 4.340 -0.004 0.000 0.206 61 Q C -0.290 175.703 176.000 -0.012 0.000 0.948 61 Q CA 0.063 55.861 55.803 -0.009 0.000 0.946 61 Q CB 0.126 28.859 28.738 -0.008 0.000 1.027 61 Q HN 0.265 nan 8.270 nan 0.000 0.513 62 V N 4.508 124.413 119.914 -0.015 0.000 2.470 62 V HA 0.100 4.218 4.120 -0.004 0.000 0.276 62 V C -1.517 174.569 176.094 -0.014 0.000 1.040 62 V CA -1.333 60.956 62.300 -0.017 0.000 1.008 62 V CB 0.202 32.012 31.823 -0.022 0.000 0.990 62 V HN 0.215 nan 8.190 nan 0.000 0.477 63 P HA 0.012 nan 4.420 nan 0.000 0.268 63 P C 0.638 177.932 177.300 -0.010 0.000 1.208 63 P CA 0.077 63.171 63.100 -0.010 0.000 0.777 63 P CB 0.806 32.501 31.700 -0.009 0.000 0.875 64 T N -0.878 113.671 114.554 -0.008 0.000 3.081 64 T HA 0.049 4.397 4.350 -0.004 0.000 0.255 64 T C 0.745 175.440 174.700 -0.008 0.000 1.113 64 T CA 0.841 62.936 62.100 -0.008 0.000 1.082 64 T CB -0.425 68.439 68.868 -0.007 0.000 0.939 64 T HN 0.703 nan 8.240 nan 0.000 0.506 65 T N 1.315 115.865 114.554 -0.007 0.000 2.952 65 T HA 0.643 4.991 4.350 -0.004 0.000 0.286 65 T C -2.806 171.890 174.700 -0.007 0.000 1.024 65 T CA -1.869 60.227 62.100 -0.006 0.000 1.029 65 T CB 1.162 70.028 68.868 -0.005 0.000 1.094 65 T HN 0.005 nan 8.240 nan 0.000 0.515 66 P HA 0.425 nan 4.420 nan 0.000 0.263 66 P C -0.943 176.353 177.300 -0.006 0.000 1.195 66 P CA -0.143 62.953 63.100 -0.006 0.000 0.762 66 P CB 0.213 31.910 31.700 -0.005 0.000 0.799 67 A N 2.908 125.723 122.820 -0.007 0.000 2.606 67 A HA 0.694 5.012 4.320 -0.004 0.000 0.293 67 A C -0.059 177.520 177.584 -0.008 0.000 1.082 67 A CA -0.428 51.605 52.037 -0.007 0.000 0.685 67 A CB 1.192 20.187 19.000 -0.007 0.000 1.284 67 A HN 0.551 nan 8.150 nan 0.000 0.408 68 G N 0.700 109.497 108.800 -0.006 0.000 2.442 68 G HA2 0.513 4.471 3.960 -0.004 0.000 0.249 68 G HA3 0.513 4.471 3.960 -0.004 0.000 0.249 68 G C -0.194 174.700 174.900 -0.009 0.000 1.263 68 G CA -0.275 44.822 45.100 -0.006 0.000 0.846 68 G HN 0.615 nan 8.290 nan 0.000 0.555 69 R N 0.951 121.445 120.500 -0.011 0.000 2.892 69 R HA 0.500 4.838 4.340 -0.004 0.000 0.265 69 R C -1.862 174.431 176.300 -0.013 0.000 1.025 69 R CA -1.401 54.689 56.100 -0.017 0.000 0.982 69 R CB 0.996 31.279 30.300 -0.027 0.000 1.185 69 R HN 0.573 nan 8.270 nan 0.000 0.484 70 P HA 0.155 nan 4.420 nan 0.000 0.273 70 P C -0.321 176.978 177.300 -0.001 0.000 1.250 70 P CA -0.616 62.481 63.100 -0.005 0.000 0.793 70 P CB 0.452 32.148 31.700 -0.006 0.000 1.011 71 M N 2.730 122.341 119.600 0.018 0.000 2.284 71 M HA 0.120 4.597 4.480 -0.004 0.000 0.351 71 M C -1.883 174.441 176.300 0.039 0.000 1.443 71 M CA -1.303 54.016 55.300 0.031 0.000 1.031 71 M CB -0.608 32.019 32.600 0.046 0.000 1.893 71 M HN 0.250 nan 8.290 nan 0.000 0.456 72 P HA 0.038 nan 4.420 nan 0.000 0.273 72 P C -1.163 176.229 177.300 0.153 0.000 1.250 72 P CA -0.189 62.928 63.100 0.028 0.000 0.793 72 P CB 0.251 31.961 31.700 0.017 0.000 1.011 73 Y N -0.303 120.003 120.300 0.009 0.000 2.497 73 Y HA 0.281 4.828 4.550 -0.004 0.000 0.334 73 Y C 1.086 176.995 175.900 0.016 0.000 1.199 73 Y CA -1.103 57.004 58.100 0.012 0.000 1.425 73 Y CB -0.180 38.285 38.460 0.010 0.000 1.291 73 Y HN 0.376 nan 8.280 nan 0.000 0.562 74 A N 5.047 127.959 122.820 0.155 0.000 2.274 74 A HA 0.537 4.855 4.320 -0.004 0.000 0.309 74 A C 0.600 178.225 177.584 0.070 0.000 1.226 74 A CA -0.577 51.514 52.037 0.091 0.000 0.853 74 A CB -0.354 18.681 19.000 0.059 0.000 1.146 74 A HN 0.830 nan 8.150 nan 0.000 0.518 75 I N -0.276 120.340 120.570 0.076 0.000 4.025 75 I HA 0.449 4.617 4.170 -0.004 0.000 0.336 75 I C 0.212 176.369 176.117 0.067 0.000 1.390 75 I CA -0.547 60.795 61.300 0.071 0.000 1.099 75 I CB -0.148 37.906 38.000 0.090 0.000 1.049 75 I HN 0.600 nan 8.210 nan 0.000 0.394 76 R N -0.523 120.014 120.500 0.060 0.000 2.692 76 R HA 0.653 4.990 4.340 -0.004 0.000 0.269 76 R C -3.338 172.992 176.300 0.049 0.000 1.030 76 R CA -1.685 54.450 56.100 0.058 0.000 0.882 76 R CB -0.876 29.462 30.300 0.063 0.000 1.250 76 R HN -0.271 nan 8.270 nan 0.000 0.465 77 P HA 0.069 nan 4.420 nan 0.000 0.262 77 P C -0.624 176.696 177.300 0.033 0.000 1.199 77 P CA 0.256 63.380 63.100 0.039 0.000 0.763 77 P CB 0.378 32.103 31.700 0.043 0.000 0.790 78 M N 5.784 125.398 119.600 0.024 0.000 2.314 78 M HA 0.333 4.811 4.480 -0.004 0.000 0.342 78 M C -2.072 174.226 176.300 -0.002 0.000 1.171 78 M CA -2.708 52.604 55.300 0.019 0.000 1.098 78 M CB 0.558 33.172 32.600 0.024 0.000 1.559 78 M HN 0.150 nan 8.290 nan 0.000 0.459 79 P HA 0.166 nan 4.420 nan 0.000 0.271 79 P C -0.595 176.681 177.300 -0.040 0.000 1.218 79 P CA 0.191 63.280 63.100 -0.018 0.000 0.780 79 P CB 1.336 33.041 31.700 0.009 0.000 0.901 80 E N 0.930 121.071 120.200 -0.097 0.000 2.629 80 E HA 0.070 4.418 4.350 -0.004 0.000 0.197 80 E C -0.187 176.381 176.600 -0.053 0.000 0.955 80 E CA 0.253 56.596 56.400 -0.093 0.000 1.191 80 E CB 0.397 29.990 29.700 -0.179 0.000 1.175 80 E HN 0.673 nan 8.360 nan 0.000 0.501 81 D N -1.642 118.709 120.400 -0.082 0.000 2.768 81 D HA 0.313 4.951 4.640 -0.004 0.000 0.327 81 D C -0.608 175.729 176.300 0.062 0.000 1.302 81 D CA -0.803 53.212 54.000 0.024 0.000 0.897 81 D CB 1.000 41.854 40.800 0.091 0.000 1.420 81 D HN -0.232 nan 8.370 nan 0.000 0.494 82 R N -0.131 120.437 120.500 0.113 0.000 2.647 82 R HA 0.237 4.575 4.340 -0.004 0.000 0.295 82 R C 0.599 177.001 176.300 0.170 0.000 1.267 82 R CA -0.221 55.972 56.100 0.155 0.000 1.386 82 R CB 0.265 30.638 30.300 0.122 0.000 1.309 82 R HN 0.726 nan 8.270 nan 0.000 0.692 83 R N -1.124 119.500 120.500 0.207 0.000 2.193 83 R HA 0.119 4.457 4.340 -0.004 0.000 0.213 83 R C -0.036 176.400 176.300 0.227 0.000 1.055 83 R CA 0.781 56.995 56.100 0.189 0.000 0.995 83 R CB 0.129 30.541 30.300 0.186 0.000 0.893 83 R HN -0.061 nan 8.270 nan 0.000 0.459 84 F N 1.799 121.817 119.950 0.114 0.000 2.371 84 F HA 0.520 5.045 4.527 -0.004 0.000 0.363 84 F C 0.127 175.990 175.800 0.104 0.000 1.122 84 F CA -0.979 57.062 58.000 0.068 0.000 1.129 84 F CB 1.342 40.381 39.000 0.065 0.000 1.173 84 F HN 0.100 nan 8.300 nan 0.000 0.489 85 G N 5.171 113.800 108.800 -0.284 0.000 2.332 85 G HA2 0.372 4.330 3.960 -0.004 0.000 0.310 85 G HA3 0.372 4.330 3.960 -0.004 0.000 0.310 85 G C -1.834 172.917 174.900 -0.249 0.000 1.123 85 G CA -0.243 44.772 45.100 -0.141 0.000 0.873 85 G HN 0.551 nan 8.290 nan 0.000 0.460 86 Y N 0.501 120.783 120.300 -0.029 0.000 2.446 86 Y HA 0.564 5.112 4.550 -0.004 0.000 0.338 86 Y C 0.497 176.379 175.900 -0.029 0.000 1.055 86 Y CA -0.533 57.591 58.100 0.040 0.000 1.101 86 Y CB 2.560 41.199 38.460 0.299 0.000 1.221 86 Y HN 0.693 nan 8.280 nan 0.000 0.460 87 A N 4.509 127.443 122.820 0.189 0.000 2.267 87 A HA 0.592 4.910 4.320 -0.004 0.000 0.315 87 A C -1.106 176.581 177.584 0.172 0.000 1.297 87 A CA -0.605 51.495 52.037 0.105 0.000 0.865 87 A CB -0.097 18.923 19.000 0.034 0.000 1.165 87 A HN 0.544 nan 8.150 nan 0.000 0.513 88 I N 3.698 124.319 120.570 0.085 0.000 2.337 88 I HA 0.175 4.343 4.170 -0.004 0.000 0.291 88 I C -0.084 176.027 176.117 -0.011 0.000 1.046 88 I CA -0.287 61.036 61.300 0.038 0.000 1.324 88 I CB 0.865 38.815 38.000 -0.083 0.000 1.409 88 I HN 0.265 nan 8.210 nan 0.000 0.494 89 V N 5.407 125.307 119.914 -0.023 0.000 2.333 89 V HA 0.705 4.822 4.120 -0.004 0.000 0.274 89 V C 0.616 176.632 176.094 -0.130 0.000 1.028 89 V CA -0.420 61.816 62.300 -0.107 0.000 0.851 89 V CB 0.711 32.406 31.823 -0.214 0.000 1.000 89 V HN 1.070 nan 8.190 nan 0.000 0.456 90 G N 5.053 113.801 108.800 -0.087 0.000 2.826 90 G HA2 -0.103 3.855 3.960 -0.004 0.000 0.623 90 G HA3 -0.103 3.855 3.960 -0.004 0.000 0.623 90 G C -0.772 174.092 174.900 -0.060 0.000 1.127 90 G CA -1.004 44.062 45.100 -0.056 0.000 1.165 90 G HN 0.522 nan 8.290 nan 0.000 0.504 91 L N 2.847 124.046 121.223 -0.039 0.000 2.533 91 L HA 0.457 4.795 4.340 -0.004 0.000 0.239 91 L C 1.579 178.446 176.870 -0.005 0.000 1.376 91 L CA 0.862 55.678 54.840 -0.040 0.000 1.240 91 L CB -0.303 41.736 42.059 -0.033 0.000 1.487 91 L HN 0.698 nan 8.230 nan 0.000 0.419 92 G N -0.601 108.203 108.800 0.007 0.000 2.641 92 G HA2 0.202 4.160 3.960 -0.004 0.000 0.239 92 G HA3 0.202 4.160 3.960 -0.004 0.000 0.239 92 G C 0.882 175.825 174.900 0.072 0.000 1.402 92 G CA -0.385 44.752 45.100 0.060 0.000 1.046 92 G HN 0.321 nan 8.290 nan 0.000 0.565 93 K N -1.692 118.785 120.400 0.128 0.000 2.057 93 K HA -0.130 4.188 4.320 -0.004 0.000 0.207 93 K C 2.072 178.767 176.600 0.158 0.000 1.049 93 K CA 1.259 57.628 56.287 0.136 0.000 0.931 93 K CB -0.338 32.260 32.500 0.164 0.000 0.714 93 K HN 0.429 nan 8.250 nan 0.000 0.440 94 Y N 0.787 121.111 120.300 0.040 0.000 2.263 94 Y HA -0.021 4.527 4.550 -0.003 0.000 0.292 94 Y C 1.940 177.773 175.900 -0.111 0.000 1.130 94 Y CA 0.881 58.974 58.100 -0.013 0.000 1.179 94 Y CB -0.523 37.961 38.460 0.040 0.000 0.998 94 Y HN 0.153 nan 8.280 nan 0.000 0.532 95 A N 0.290 123.027 122.820 -0.139 0.000 1.858 95 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 95 A C 2.252 179.684 177.584 -0.254 0.000 1.190 95 A CA 2.039 53.907 52.037 -0.281 0.000 0.617 95 A CB -1.120 17.768 19.000 -0.187 0.000 0.827 95 A HN 0.484 nan 8.150 nan 0.000 0.443 96 L N -1.237 119.907 121.223 -0.132 0.000 2.240 96 L HA -0.065 4.272 4.340 -0.004 0.000 0.211 96 L C 2.023 178.852 176.870 -0.069 0.000 1.106 96 L CA 1.229 56.024 54.840 -0.074 0.000 0.793 96 L CB -0.534 41.522 42.059 -0.004 0.000 0.927 96 L HN 0.406 nan 8.230 nan 0.000 0.446 97 N N -1.253 117.387 118.700 -0.099 0.000 2.336 97 N HA -0.087 4.651 4.740 -0.004 0.000 0.177 97 N C 1.770 177.128 175.510 -0.253 0.000 1.018 97 N CA 0.674 53.669 53.050 -0.091 0.000 0.878 97 N CB 0.290 38.780 38.487 0.005 0.000 0.997 97 N HN 0.233 nan 8.380 nan 0.000 0.433 98 Q N -0.469 119.032 119.800 -0.498 0.000 2.580 98 Q HA 0.226 4.564 4.340 -0.004 0.000 0.239 98 Q C 1.733 177.228 176.000 -0.841 0.000 0.873 98 Q CA 0.198 55.462 55.803 -0.897 0.000 0.951 98 Q CB 0.249 28.188 28.738 -1.331 0.000 1.172 98 Q HN 0.214 nan 8.270 nan 0.000 0.616 99 I N 1.730 121.825 120.570 -0.792 0.000 2.133 99 I HA -0.176 3.991 4.170 -0.004 0.000 0.238 99 I C 2.563 178.542 176.117 -0.230 0.000 1.074 99 I CA 1.200 62.182 61.300 -0.529 0.000 1.342 99 I CB -1.226 36.407 38.000 -0.612 0.000 1.053 99 I HN 0.111 nan 8.210 nan 0.000 0.404 100 L N 0.500 121.587 121.223 -0.226 0.000 2.012 100 L HA -0.170 4.167 4.340 -0.004 0.000 0.210 100 L C -0.165 176.682 176.870 -0.039 0.000 1.073 100 L CA 1.751 56.449 54.840 -0.238 0.000 0.748 100 L CB -2.212 39.412 42.059 -0.726 0.000 0.891 100 L HN 0.181 nan 8.230 nan 0.000 0.431 101 P HA -0.100 nan 4.420 nan 0.000 0.222 101 P C 1.419 178.745 177.300 0.044 0.000 1.147 101 P CA 1.371 64.531 63.100 0.100 0.000 0.790 101 P CB -0.112 31.593 31.700 0.008 0.000 0.780 102 G N -2.143 106.618 108.800 -0.065 0.000 2.650 102 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.214 102 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.214 102 G C 1.042 175.909 174.900 -0.055 0.000 1.136 102 G CA -0.049 45.011 45.100 -0.066 0.000 0.789 102 G HN 0.165 nan 8.290 nan 0.000 0.536 103 F N 1.672 121.605 119.950 -0.028 0.000 2.234 103 F HA 0.092 4.617 4.527 -0.004 0.000 0.299 103 F C 2.885 178.713 175.800 0.047 0.000 1.087 103 F CA 0.822 58.823 58.000 0.001 0.000 1.340 103 F CB 0.013 38.996 39.000 -0.028 0.000 1.031 103 F HN 0.220 nan 8.300 nan 0.000 0.500 104 A N -0.018 122.941 122.820 0.231 0.000 1.940 104 A HA -0.141 4.176 4.320 -0.004 0.000 0.219 104 A C 2.441 180.091 177.584 0.110 0.000 1.176 104 A CA 1.826 53.961 52.037 0.162 0.000 0.631 104 A CB -1.516 17.565 19.000 0.134 0.000 0.814 104 A HN 0.386 nan 8.150 nan 0.000 0.446 105 G N -1.736 107.118 108.800 0.089 0.000 2.920 105 G HA2 0.185 4.142 3.960 -0.004 0.000 0.208 105 G HA3 0.185 4.142 3.960 -0.004 0.000 0.208 105 G C 0.535 175.464 174.900 0.049 0.000 1.159 105 G CA 0.427 45.568 45.100 0.067 0.000 0.784 105 G HN 0.477 nan 8.290 nan 0.000 0.535 106 C N -0.011 119.319 119.300 0.050 0.000 2.700 106 C HA 0.249 4.707 4.460 -0.004 0.000 0.397 106 C C 1.535 176.533 174.990 0.013 0.000 1.301 106 C CA 0.014 59.054 59.018 0.036 0.000 2.219 106 C CB 0.978 28.756 27.740 0.064 0.000 2.699 106 C HN 0.561 nan 8.230 nan 0.000 0.669 107 Q N -0.595 119.176 119.800 -0.049 0.000 2.189 107 Q HA 0.156 4.494 4.340 -0.004 0.000 0.223 107 Q C 0.298 175.939 176.000 -0.597 0.000 0.828 107 Q CA 0.489 56.129 55.803 -0.273 0.000 0.967 107 Q CB 0.439 28.988 28.738 -0.315 0.000 1.139 107 Q HN 0.788 nan 8.270 nan 0.000 0.497 108 H N -1.704 117.427 119.070 0.103 0.000 3.627 108 H HA 0.306 4.860 4.556 -0.003 0.000 0.262 108 H C -0.346 175.120 175.328 0.230 0.000 1.166 108 H CA -0.019 56.105 56.048 0.126 0.000 1.122 108 H CB 1.187 30.987 29.762 0.064 0.000 1.787 108 H HN -0.078 nan 8.280 nan 0.000 0.783 109 S N 1.392 117.302 115.700 0.349 0.000 2.566 109 S HA 0.755 5.222 4.470 -0.004 0.000 0.298 109 S C 0.143 175.065 174.600 0.536 0.000 1.083 109 S CA -0.900 57.616 58.200 0.527 0.000 0.978 109 S CB 2.842 66.383 63.200 0.567 0.000 1.073 109 S HN 0.489 nan 8.310 nan 0.000 0.491 110 R N 0.028 120.871 120.500 0.572 0.000 2.734 110 R HA 0.621 4.958 4.340 -0.004 0.000 0.271 110 R C -1.844 174.399 176.300 -0.096 0.000 1.021 110 R CA -0.925 55.329 56.100 0.257 0.000 0.893 110 R CB 0.595 30.981 30.300 0.143 0.000 1.244 110 R HN 0.529 nan 8.270 nan 0.000 0.464 111 I N 1.859 122.167 120.570 -0.437 0.000 2.312 111 I HA 0.161 4.329 4.170 -0.004 0.000 0.291 111 I C 0.524 176.528 176.117 -0.189 0.000 1.031 111 I CA -0.160 60.819 61.300 -0.536 0.000 1.293 111 I CB 1.672 39.294 38.000 -0.631 0.000 1.403 111 I HN 0.850 nan 8.210 nan 0.000 0.484 112 E N 5.125 125.263 120.200 -0.103 0.000 2.244 112 E HA 0.349 4.697 4.350 -0.004 0.000 0.196 112 E C 0.007 176.600 176.600 -0.011 0.000 0.939 112 E CA 0.337 56.712 56.400 -0.041 0.000 0.884 112 E CB 0.673 30.354 29.700 -0.032 0.000 0.850 112 E HN 0.717 nan 8.360 nan 0.000 0.481 113 A N -0.337 122.481 122.820 -0.004 0.000 2.602 113 A HA 0.683 5.001 4.320 -0.004 0.000 0.290 113 A C -1.698 175.907 177.584 0.035 0.000 1.114 113 A CA -0.765 51.307 52.037 0.058 0.000 0.683 113 A CB 0.925 20.024 19.000 0.164 0.000 1.281 113 A HN 0.086 nan 8.150 nan 0.000 0.416 114 L N 0.225 121.494 121.223 0.076 0.000 2.370 114 L HA 0.737 5.075 4.340 -0.004 0.000 0.266 114 L C -1.164 175.756 176.870 0.083 0.000 1.002 114 L CA -1.121 53.738 54.840 0.031 0.000 0.818 114 L CB 2.171 44.222 42.059 -0.013 0.000 1.325 114 L HN 0.428 nan 8.230 nan 0.000 0.418 115 V N 1.198 121.119 119.914 0.012 0.000 2.443 115 V HA 0.627 4.745 4.120 -0.004 0.000 0.293 115 V C -0.346 175.610 176.094 -0.230 0.000 1.021 115 V CA -0.275 61.999 62.300 -0.042 0.000 0.848 115 V CB 1.615 33.435 31.823 -0.005 0.000 0.998 115 V HN 0.827 nan 8.190 nan 0.000 0.424 116 S N 2.938 118.422 115.700 -0.362 0.000 2.607 116 S HA 0.714 5.182 4.470 -0.004 0.000 0.273 116 S C 0.697 174.943 174.600 -0.589 0.000 1.148 116 S CA 0.258 58.208 58.200 -0.416 0.000 0.833 116 S CB 2.074 65.178 63.200 -0.160 0.000 1.130 116 S HN 0.917 nan 8.310 nan 0.000 0.470 117 G N 1.196 109.788 108.800 -0.347 0.000 3.126 117 G HA2 0.188 4.145 3.960 -0.004 0.000 0.224 117 G HA3 0.188 4.145 3.960 -0.004 0.000 0.224 117 G C 0.084 174.977 174.900 -0.011 0.000 1.142 117 G CA -0.314 44.726 45.100 -0.099 0.000 0.759 117 G HN 0.690 nan 8.290 nan 0.000 0.550 118 N N 0.171 118.852 118.700 -0.031 0.000 2.626 118 N HA 0.486 5.224 4.740 -0.004 0.000 0.242 118 N C 1.471 176.965 175.510 -0.027 0.000 1.005 118 N CA -0.066 52.979 53.050 -0.009 0.000 0.905 118 N CB 1.077 39.569 38.487 0.009 0.000 1.128 118 N HN -0.046 nan 8.380 nan 0.000 0.512 119 A N 2.863 125.668 122.820 -0.026 0.000 1.873 119 A HA -0.234 4.083 4.320 -0.004 0.000 0.218 119 A C 1.900 179.472 177.584 -0.020 0.000 1.193 119 A CA 1.537 53.557 52.037 -0.028 0.000 0.629 119 A CB -0.596 18.390 19.000 -0.023 0.000 0.826 119 A HN 0.844 nan 8.150 nan 0.000 0.447 120 E N -0.307 119.886 120.200 -0.011 0.000 2.085 120 E HA -0.277 4.071 4.350 -0.004 0.000 0.194 120 E C 2.125 178.722 176.600 -0.005 0.000 0.994 120 E CA 1.711 58.106 56.400 -0.007 0.000 0.801 120 E CB -0.153 29.545 29.700 -0.003 0.000 0.743 120 E HN 0.649 nan 8.360 nan 0.000 0.453 121 K N 0.131 120.529 120.400 -0.003 0.000 2.026 121 K HA -0.141 4.177 4.320 -0.004 0.000 0.208 121 K C 2.078 178.677 176.600 -0.002 0.000 1.048 121 K CA 1.250 57.537 56.287 0.001 0.000 0.929 121 K CB -0.241 32.261 32.500 0.004 0.000 0.713 121 K HN 0.143 nan 8.250 nan 0.000 0.439 122 A N 1.541 124.352 122.820 -0.015 0.000 1.940 122 A HA -0.220 4.098 4.320 -0.004 0.000 0.219 122 A C 1.907 179.487 177.584 -0.008 0.000 1.176 122 A CA 1.924 53.950 52.037 -0.019 0.000 0.631 122 A CB -0.422 18.555 19.000 -0.037 0.000 0.814 122 A HN 0.381 nan 8.150 nan 0.000 0.446 123 K N -0.509 119.885 120.400 -0.010 0.000 2.025 123 K HA -0.023 4.294 4.320 -0.004 0.000 0.207 123 K C 1.835 178.436 176.600 0.001 0.000 1.049 123 K CA 1.499 57.781 56.287 -0.008 0.000 0.933 123 K CB -0.382 32.111 32.500 -0.013 0.000 0.714 123 K HN 0.541 nan 8.250 nan 0.000 0.438 124 I N 0.924 121.497 120.570 0.004 0.000 2.163 124 I HA -0.275 3.892 4.170 -0.004 0.000 0.243 124 I C 2.237 178.369 176.117 0.025 0.000 1.085 124 I CA 1.138 62.442 61.300 0.007 0.000 1.347 124 I CB -0.347 37.657 38.000 0.007 0.000 1.044 124 I HN -0.065 nan 8.210 nan 0.000 0.408 125 V N 0.985 120.926 119.914 0.046 0.000 2.427 125 V HA -0.225 3.893 4.120 -0.004 0.000 0.248 125 V C 2.725 178.904 176.094 0.143 0.000 1.051 125 V CA 1.785 64.150 62.300 0.109 0.000 1.048 125 V CB -0.996 30.875 31.823 0.079 0.000 0.666 125 V HN 0.475 nan 8.190 nan 0.000 0.456 126 A N 0.278 123.140 122.820 0.069 0.000 1.902 126 A HA -0.127 4.191 4.320 -0.004 0.000 0.217 126 A C 2.428 180.044 177.584 0.053 0.000 1.181 126 A CA 2.113 54.184 52.037 0.058 0.000 0.623 126 A CB -0.777 18.234 19.000 0.018 0.000 0.818 126 A HN 0.563 nan 8.150 nan 0.000 0.443 127 A N -0.113 122.721 122.820 0.023 0.000 1.933 127 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 127 A C 1.858 179.423 177.584 -0.033 0.000 1.175 127 A CA 1.571 53.606 52.037 -0.004 0.000 0.628 127 A CB -0.506 18.485 19.000 -0.014 0.000 0.814 127 A HN 0.655 nan 8.150 nan 0.000 0.444 128 E N -1.950 118.222 120.200 -0.048 0.000 2.268 128 E HA -0.136 4.212 4.350 -0.004 0.000 0.195 128 E C 0.364 176.731 176.600 -0.390 0.000 0.995 128 E CA 0.987 57.265 56.400 -0.204 0.000 0.836 128 E CB -0.130 29.432 29.700 -0.229 0.000 0.763 128 E HN 0.837 nan 8.360 nan 0.000 0.491 129 Y N -0.498 119.779 120.300 -0.038 0.000 2.660 129 Y HA 0.287 4.837 4.550 -0.000 0.000 0.254 129 Y C 1.154 177.027 175.900 -0.045 0.000 1.176 129 Y CA -0.026 58.046 58.100 -0.046 0.000 1.195 129 Y CB 1.235 39.652 38.460 -0.072 0.000 1.190 129 Y HN 0.014 nan 8.280 nan 0.000 0.535 130 G N 1.056 109.883 108.800 0.045 0.000 2.305 130 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.287 130 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.287 130 G C -0.153 174.766 174.900 0.030 0.000 1.036 130 G CA 0.377 45.492 45.100 0.025 0.000 0.887 130 G HN 0.154 nan 8.290 nan 0.000 0.505 131 V N 0.548 120.485 119.914 0.040 0.000 2.498 131 V HA 0.253 4.371 4.120 -0.004 0.000 0.279 131 V C 0.842 176.940 176.094 0.006 0.000 1.048 131 V CA -0.676 61.635 62.300 0.017 0.000 0.967 131 V CB 1.624 33.455 31.823 0.013 0.000 0.988 131 V HN 0.439 nan 8.190 nan 0.000 0.473 132 D N 8.316 128.715 120.400 -0.000 0.000 2.479 132 D HA 0.005 4.643 4.640 -0.004 0.000 0.257 132 D C -0.870 175.420 176.300 -0.018 0.000 1.230 132 D CA -1.468 52.527 54.000 -0.009 0.000 0.912 132 D CB 1.332 42.126 40.800 -0.009 0.000 1.130 132 D HN 0.303 nan 8.370 nan 0.000 0.515 133 P HA -0.200 nan 4.420 nan 0.000 0.218 133 P C 0.735 177.999 177.300 -0.060 0.000 1.146 133 P CA 1.097 64.177 63.100 -0.034 0.000 0.813 133 P CB 0.080 31.762 31.700 -0.030 0.000 0.778 134 R N 0.220 120.681 120.500 -0.066 0.000 2.307 134 R HA 0.094 4.432 4.340 -0.004 0.000 0.199 134 R C 1.299 177.506 176.300 -0.155 0.000 1.000 134 R CA 0.467 56.505 56.100 -0.103 0.000 1.023 134 R CB -0.417 29.834 30.300 -0.082 0.000 0.908 134 R HN 0.247 nan 8.270 nan 0.000 0.473 135 K N 1.439 121.781 120.400 -0.097 0.000 2.811 135 K HA 0.311 4.629 4.320 -0.004 0.000 0.217 135 K C -0.421 176.178 176.600 -0.002 0.000 1.115 135 K CA -0.026 56.227 56.287 -0.057 0.000 1.179 135 K CB 0.441 32.968 32.500 0.046 0.000 0.994 135 K HN 0.099 nan 8.250 nan 0.000 0.464 136 I N 1.553 122.054 120.570 -0.116 0.000 2.354 136 I HA 0.246 4.414 4.170 -0.004 0.000 0.286 136 I C -0.643 175.417 176.117 -0.095 0.000 1.007 136 I CA -0.914 60.369 61.300 -0.028 0.000 1.167 136 I CB 0.568 38.539 38.000 -0.048 0.000 1.320 136 I HN 0.018 nan 8.210 nan 0.000 0.458 137 Y N 3.856 124.138 120.300 -0.030 0.000 2.534 137 Y HA 0.425 4.972 4.550 -0.004 0.000 0.329 137 Y C 0.188 176.032 175.900 -0.094 0.000 1.154 137 Y CA -0.909 57.182 58.100 -0.015 0.000 1.192 137 Y CB 1.020 39.523 38.460 0.071 0.000 1.275 137 Y HN 0.578 nan 8.280 nan 0.000 0.491 138 D N -1.935 118.516 120.400 0.085 0.000 2.621 138 D HA 0.194 4.831 4.640 -0.004 0.000 0.255 138 D C -0.302 175.961 176.300 -0.061 0.000 1.122 138 D CA -0.642 53.268 54.000 -0.149 0.000 1.096 138 D CB 0.241 40.994 40.800 -0.078 0.000 1.282 138 D HN 0.389 nan 8.370 nan 0.000 0.619 139 Y N -0.613 119.785 120.300 0.164 0.000 2.571 139 Y HA 0.055 4.603 4.550 -0.004 0.000 0.294 139 Y C 2.245 178.309 175.900 0.273 0.000 1.141 139 Y CA 0.543 58.798 58.100 0.258 0.000 1.308 139 Y CB -0.326 38.272 38.460 0.230 0.000 1.002 139 Y HN 0.234 nan 8.280 nan 0.000 0.551 140 S N 0.122 115.996 115.700 0.290 0.000 2.404 140 S HA -0.087 4.380 4.470 -0.004 0.000 0.223 140 S C 1.475 176.202 174.600 0.211 0.000 1.040 140 S CA 1.026 59.355 58.200 0.214 0.000 0.957 140 S CB -0.274 63.011 63.200 0.141 0.000 0.826 140 S HN 0.679 nan 8.310 nan 0.000 0.491 141 N N 1.080 119.917 118.700 0.227 0.000 2.268 141 N HA 0.110 4.848 4.740 -0.004 0.000 0.204 141 N C 0.889 176.610 175.510 0.352 0.000 1.124 141 N CA -0.213 52.979 53.050 0.236 0.000 0.838 141 N CB -0.691 37.905 38.487 0.182 0.000 0.994 141 N HN 0.249 nan 8.380 nan 0.000 0.489 142 F N 1.988 122.058 119.950 0.200 0.000 2.115 142 F HA -0.214 4.310 4.527 -0.004 0.000 0.300 142 F C 1.295 177.088 175.800 -0.011 0.000 1.092 142 F CA 1.634 59.698 58.000 0.105 0.000 1.245 142 F CB -0.232 38.915 39.000 0.245 0.000 0.995 142 F HN 0.066 nan 8.300 nan 0.000 0.481 143 D N 0.397 120.742 120.400 -0.092 0.000 2.221 143 D HA -0.195 4.443 4.640 -0.004 0.000 0.204 143 D C 1.805 177.986 176.300 -0.198 0.000 0.982 143 D CA 1.149 55.015 54.000 -0.223 0.000 0.857 143 D CB -0.363 40.408 40.800 -0.048 0.000 0.934 143 D HN 0.453 nan 8.370 nan 0.000 0.475 144 K N 1.030 121.402 120.400 -0.047 0.000 2.574 144 K HA -0.033 4.285 4.320 -0.004 0.000 0.193 144 K C 2.217 178.821 176.600 0.007 0.000 1.035 144 K CA 0.131 56.450 56.287 0.054 0.000 0.982 144 K CB -0.157 32.472 32.500 0.214 0.000 0.795 144 K HN 0.396 nan 8.250 nan 0.000 0.491 145 I N -2.403 117.976 120.570 -0.318 0.000 2.567 145 I HA -0.146 4.022 4.170 -0.004 0.000 0.257 145 I C 2.127 178.109 176.117 -0.226 0.000 1.184 145 I CA 0.973 62.023 61.300 -0.416 0.000 1.451 145 I CB -0.538 37.027 38.000 -0.724 0.000 1.089 145 I HN -0.087 nan 8.210 nan 0.000 0.441 146 A N 1.880 124.579 122.820 -0.202 0.000 2.076 146 A HA -0.158 4.160 4.320 -0.004 0.000 0.220 146 A C 2.320 179.856 177.584 -0.081 0.000 1.160 146 A CA 1.542 53.496 52.037 -0.138 0.000 0.653 146 A CB -0.490 18.440 19.000 -0.116 0.000 0.801 146 A HN 0.548 nan 8.150 nan 0.000 0.455 147 K N -0.626 119.747 120.400 -0.046 0.000 2.305 147 K HA -0.021 4.297 4.320 -0.004 0.000 0.199 147 K C -0.144 176.448 176.600 -0.014 0.000 1.047 147 K CA 0.464 56.740 56.287 -0.018 0.000 0.976 147 K CB 0.130 32.634 32.500 0.007 0.000 0.765 147 K HN 0.331 nan 8.250 nan 0.000 0.474 148 D N 1.354 121.745 120.400 -0.014 0.000 2.396 148 D HA 0.062 4.699 4.640 -0.004 0.000 0.225 148 D C -1.704 174.567 176.300 -0.049 0.000 1.121 148 D CA -2.522 51.471 54.000 -0.012 0.000 0.853 148 D CB 1.469 42.286 40.800 0.028 0.000 1.043 148 D HN -0.082 nan 8.370 nan 0.000 0.500 149 P HA -0.067 nan 4.420 nan 0.000 0.229 149 P C 0.699 177.958 177.300 -0.069 0.000 1.160 149 P CA 0.504 63.571 63.100 -0.056 0.000 0.777 149 P CB 0.462 32.139 31.700 -0.037 0.000 0.814 150 K N -0.314 120.052 120.400 -0.058 0.000 2.504 150 K HA 0.089 4.407 4.320 -0.004 0.000 0.195 150 K C 0.911 177.445 176.600 -0.110 0.000 1.036 150 K CA 0.378 56.627 56.287 -0.064 0.000 0.984 150 K CB -0.161 32.319 32.500 -0.033 0.000 0.788 150 K HN 0.255 nan 8.250 nan 0.000 0.488 151 I N 1.963 122.456 120.570 -0.127 0.000 2.282 151 I HA -0.006 4.162 4.170 -0.004 0.000 0.290 151 I C 0.388 176.351 176.117 -0.256 0.000 1.090 151 I CA -0.232 60.961 61.300 -0.179 0.000 1.231 151 I CB 0.968 38.876 38.000 -0.153 0.000 1.434 151 I HN 0.064 nan 8.210 nan 0.000 0.487 152 D N 4.929 125.077 120.400 -0.420 0.000 2.162 152 D HA 0.091 4.729 4.640 -0.004 0.000 0.203 152 D C 0.750 176.793 176.300 -0.428 0.000 0.967 152 D CA 0.801 54.483 54.000 -0.530 0.000 0.840 152 D CB 0.673 40.791 40.800 -1.136 0.000 0.972 152 D HN 0.565 nan 8.370 nan 0.000 0.482 153 A N -0.077 122.435 122.820 -0.514 0.000 2.593 153 A HA 0.561 4.879 4.320 -0.004 0.000 0.290 153 A C -1.381 176.145 177.584 -0.097 0.000 1.126 153 A CA -0.545 51.348 52.037 -0.240 0.000 0.695 153 A CB 2.054 20.955 19.000 -0.165 0.000 1.290 153 A HN -0.052 nan 8.150 nan 0.000 0.414 154 V N -0.030 119.921 119.914 0.061 0.000 2.815 154 V HA 0.765 4.883 4.120 -0.004 0.000 0.314 154 V C -1.894 174.407 176.094 0.345 0.000 1.064 154 V CA -0.547 61.876 62.300 0.204 0.000 0.952 154 V CB 1.960 33.898 31.823 0.191 0.000 1.020 154 V HN 1.008 nan 8.190 nan 0.000 0.439 155 Y N 6.440 126.876 120.300 0.226 0.000 2.363 155 Y HA 0.540 5.088 4.550 -0.003 0.000 0.325 155 Y C -0.333 175.590 175.900 0.038 0.000 0.984 155 Y CA -2.056 56.143 58.100 0.166 0.000 1.248 155 Y CB 1.111 39.675 38.460 0.172 0.000 1.116 155 Y HN 0.470 nan 8.280 nan 0.000 0.470 156 I N 8.168 128.939 120.570 0.334 0.000 2.347 156 I HA 0.133 4.301 4.170 -0.004 0.000 0.294 156 I C 0.354 176.473 176.117 0.004 0.000 1.090 156 I CA 0.268 61.601 61.300 0.056 0.000 1.314 156 I CB 0.053 38.014 38.000 -0.065 0.000 1.423 156 I HN 0.583 nan 8.210 nan 0.000 0.503 157 I N 7.418 127.942 120.570 -0.077 0.000 3.266 157 I HA 0.266 4.434 4.170 -0.004 0.000 0.346 157 I C 0.154 176.242 176.117 -0.048 0.000 1.458 157 I CA 0.023 61.288 61.300 -0.059 0.000 0.997 157 I CB 0.064 37.970 38.000 -0.156 0.000 1.733 157 I HN 0.355 nan 8.210 nan 0.000 0.507 158 L N 1.173 122.356 121.223 -0.066 0.000 2.335 158 L HA 0.611 4.949 4.340 -0.004 0.000 0.268 158 L C -2.300 174.422 176.870 -0.247 0.000 1.016 158 L CA -2.107 52.622 54.840 -0.184 0.000 0.805 158 L CB 0.730 42.618 42.059 -0.285 0.000 1.311 158 L HN -0.082 nan 8.230 nan 0.000 0.456 159 P HA 0.048 nan 4.420 nan 0.000 0.266 159 P C -0.108 176.677 177.300 -0.858 0.000 1.195 159 P CA 0.286 62.542 63.100 -1.407 0.000 0.768 159 P CB 0.332 31.148 31.700 -1.474 0.000 0.838 160 N N 1.028 119.232 118.700 -0.827 0.000 2.089 160 N HA -0.267 4.471 4.740 -0.004 0.000 0.198 160 N C 1.584 176.726 175.510 -0.613 0.000 1.017 160 N CA 1.853 54.392 53.050 -0.851 0.000 0.880 160 N CB -0.427 37.931 38.487 -0.214 0.000 1.042 160 N HN 0.502 nan 8.380 nan 0.000 0.446 161 S N 0.603 116.108 115.700 -0.324 0.000 2.469 161 S HA -0.023 4.445 4.470 -0.004 0.000 0.238 161 S C 1.597 176.124 174.600 -0.123 0.000 0.998 161 S CA 0.692 58.792 58.200 -0.167 0.000 0.957 161 S CB -0.261 62.879 63.200 -0.099 0.000 0.764 161 S HN 0.289 nan 8.310 nan 0.000 0.514 162 L N -0.040 121.092 121.223 -0.151 0.000 2.607 162 L HA 0.292 4.629 4.340 -0.004 0.000 0.228 162 L C 2.204 179.184 176.870 0.185 0.000 1.123 162 L CA 0.052 54.901 54.840 0.015 0.000 0.890 162 L CB -0.514 41.514 42.059 -0.051 0.000 1.103 162 L HN 0.377 nan 8.230 nan 0.000 0.468 163 H N 0.570 119.640 119.070 0.001 0.000 2.267 163 H HA -0.199 4.355 4.556 -0.004 0.000 0.297 163 H C 2.386 177.763 175.328 0.082 0.000 1.080 163 H CA 1.093 57.163 56.048 0.036 0.000 1.278 163 H CB 0.222 29.996 29.762 0.020 0.000 1.365 163 H HN 0.430 nan 8.280 nan 0.000 0.489 164 A N 1.657 124.599 122.820 0.204 0.000 1.859 164 A HA -0.293 4.024 4.320 -0.004 0.000 0.217 164 A C 2.286 179.930 177.584 0.101 0.000 1.198 164 A CA 2.240 54.359 52.037 0.137 0.000 0.629 164 A CB -0.727 18.326 19.000 0.089 0.000 0.830 164 A HN 0.741 nan 8.150 nan 0.000 0.446 165 E N -1.564 118.665 120.200 0.049 0.000 2.085 165 E HA -0.212 4.136 4.350 -0.004 0.000 0.194 165 E C 1.718 178.232 176.600 -0.143 0.000 0.994 165 E CA 1.516 57.874 56.400 -0.071 0.000 0.801 165 E CB -0.548 29.047 29.700 -0.174 0.000 0.743 165 E HN 0.586 nan 8.360 nan 0.000 0.453 166 F N 1.247 121.190 119.950 -0.013 0.000 2.456 166 F HA 0.154 4.679 4.527 -0.003 0.000 0.298 166 F C 2.503 178.327 175.800 0.041 0.000 1.104 166 F CA 0.784 58.756 58.000 -0.046 0.000 1.435 166 F CB -0.039 38.813 39.000 -0.246 0.000 1.078 166 F HN 0.137 nan 8.300 nan 0.000 0.546 167 A N 0.237 123.152 122.820 0.158 0.000 1.874 167 A HA -0.064 4.254 4.320 -0.004 0.000 0.214 167 A C 2.189 179.800 177.584 0.045 0.000 1.189 167 A CA 1.198 53.260 52.037 0.042 0.000 0.615 167 A CB -0.856 18.205 19.000 0.102 0.000 0.830 167 A HN 0.324 nan 8.150 nan 0.000 0.443 168 I N -0.857 119.812 120.570 0.165 0.000 2.315 168 I HA -0.233 3.935 4.170 -0.004 0.000 0.248 168 I C 2.732 178.942 176.117 0.155 0.000 1.117 168 I CA 1.159 62.594 61.300 0.225 0.000 1.404 168 I CB -0.288 37.797 38.000 0.142 0.000 1.071 168 I HN 0.273 nan 8.210 nan 0.000 0.419 169 R N 0.629 121.192 120.500 0.105 0.000 2.115 169 R HA -0.090 4.248 4.340 -0.004 0.000 0.230 169 R C 2.447 178.798 176.300 0.085 0.000 1.111 169 R CA 1.329 57.490 56.100 0.102 0.000 0.976 169 R CB -0.355 30.028 30.300 0.139 0.000 0.870 169 R HN 0.351 nan 8.270 nan 0.000 0.445 170 A N 0.516 123.410 122.820 0.124 0.000 1.898 170 A HA -0.134 4.184 4.320 -0.004 0.000 0.216 170 A C 1.758 179.267 177.584 -0.124 0.000 1.181 170 A CA 1.115 53.121 52.037 -0.052 0.000 0.620 170 A CB -0.495 18.482 19.000 -0.038 0.000 0.819 170 A HN 0.179 nan 8.150 nan 0.000 0.442 171 F N 0.385 120.352 119.950 0.029 0.000 2.234 171 F HA -0.056 4.469 4.527 -0.003 0.000 0.299 171 F C 2.215 177.992 175.800 -0.038 0.000 1.087 171 F CA 1.406 59.401 58.000 -0.009 0.000 1.340 171 F CB -0.205 38.803 39.000 0.013 0.000 1.031 171 F HN 0.156 nan 8.300 nan 0.000 0.500 172 K N -0.350 120.135 120.400 0.140 0.000 2.288 172 K HA 0.052 4.370 4.320 -0.004 0.000 0.201 172 K C 1.843 178.437 176.600 -0.011 0.000 1.048 172 K CA 0.877 57.196 56.287 0.054 0.000 0.956 172 K CB -0.233 32.288 32.500 0.035 0.000 0.746 172 K HN 0.174 nan 8.250 nan 0.000 0.461 173 A N 0.631 123.416 122.820 -0.058 0.000 2.278 173 A HA 0.212 4.530 4.320 -0.004 0.000 0.212 173 A C 1.165 178.682 177.584 -0.112 0.000 1.213 173 A CA 0.596 52.556 52.037 -0.129 0.000 0.840 173 A CB -0.297 18.547 19.000 -0.260 0.000 0.866 173 A HN 0.358 nan 8.150 nan 0.000 0.489 174 G N -0.165 108.601 108.800 -0.057 0.000 2.198 174 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.257 174 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.257 174 G C -0.050 174.772 174.900 -0.130 0.000 1.042 174 G CA 0.555 45.615 45.100 -0.067 0.000 0.791 174 G HN 0.430 nan 8.290 nan 0.000 0.502 175 K N 0.041 120.362 120.400 -0.131 0.000 2.221 175 K HA 0.530 4.848 4.320 -0.004 0.000 0.243 175 K C 0.168 176.669 176.600 -0.164 0.000 0.968 175 K CA -0.956 55.213 56.287 -0.198 0.000 0.846 175 K CB 0.986 33.370 32.500 -0.194 0.000 1.141 175 K HN 0.318 nan 8.250 nan 0.000 0.434 176 H N 0.165 119.241 119.070 0.010 0.000 2.551 176 H HA 0.264 4.818 4.556 -0.004 0.000 0.358 176 H C -0.332 174.971 175.328 -0.042 0.000 1.151 176 H CA -0.277 55.836 56.048 0.109 0.000 1.374 176 H CB 1.124 30.996 29.762 0.183 0.000 1.473 176 H HN 0.048 nan 8.280 nan 0.000 0.574 177 V N 4.125 124.092 119.914 0.089 0.000 2.487 177 V HA 0.131 4.249 4.120 -0.004 0.000 0.298 177 V C 0.011 176.141 176.094 0.059 0.000 1.028 177 V CA -0.749 61.508 62.300 -0.072 0.000 0.860 177 V CB 1.681 33.226 31.823 -0.463 0.000 0.991 177 V HN 0.587 nan 8.190 nan 0.000 0.427 178 M N 6.071 125.691 119.600 0.034 0.000 2.101 178 M HA 0.599 5.077 4.480 -0.004 0.000 0.340 178 M C -0.937 175.294 176.300 -0.114 0.000 1.057 178 M CA 0.163 55.398 55.300 -0.108 0.000 0.984 178 M CB 0.890 33.307 32.600 -0.304 0.000 1.560 178 M HN 0.763 nan 8.290 nan 0.000 0.435 179 C N 5.278 124.522 119.300 -0.094 0.000 2.441 179 C HA 0.613 5.071 4.460 -0.004 0.000 0.318 179 C C -0.045 174.871 174.990 -0.123 0.000 1.222 179 C CA -0.597 58.365 59.018 -0.093 0.000 1.474 179 C CB 1.183 28.865 27.740 -0.096 0.000 2.125 179 C HN 0.893 nan 8.230 nan 0.000 0.479 180 E N 2.580 122.704 120.200 -0.127 0.000 2.409 180 E HA 0.215 4.563 4.350 -0.004 0.000 0.257 180 E C -0.221 176.316 176.600 -0.105 0.000 1.150 180 E CA 0.176 56.546 56.400 -0.050 0.000 0.942 180 E CB 0.806 30.552 29.700 0.077 0.000 0.979 180 E HN 0.728 nan 8.360 nan 0.000 0.447 181 K N 1.366 121.706 120.400 -0.101 0.000 2.118 181 K HA 0.420 4.738 4.320 -0.004 0.000 0.264 181 K C -2.373 174.292 176.600 0.109 0.000 1.000 181 K CA -1.740 54.477 56.287 -0.117 0.000 0.929 181 K CB -0.291 31.956 32.500 -0.420 0.000 1.021 181 K HN 0.116 nan 8.250 nan 0.000 0.463 182 P HA -0.003 nan 4.420 nan 0.000 0.274 182 P C 0.425 177.823 177.300 0.164 0.000 1.231 182 P CA -0.516 62.625 63.100 0.068 0.000 0.790 182 P CB 0.998 32.736 31.700 0.063 0.000 0.951 183 M N 1.799 121.464 119.600 0.110 0.000 2.151 183 M HA -0.207 4.270 4.480 -0.004 0.000 0.256 183 M C 0.526 176.987 176.300 0.267 0.000 1.072 183 M CA 2.585 57.984 55.300 0.164 0.000 1.090 183 M CB -0.312 32.354 32.600 0.111 0.000 1.294 183 M HN 0.587 nan 8.290 nan 0.000 0.415 184 A N -2.015 120.887 122.820 0.136 0.000 2.515 184 A HA 0.466 4.784 4.320 -0.004 0.000 0.299 184 A C 0.291 177.888 177.584 0.021 0.000 1.179 184 A CA -0.019 52.060 52.037 0.070 0.000 0.656 184 A CB 0.287 19.334 19.000 0.079 0.000 1.306 184 A HN 0.396 nan 8.150 nan 0.000 0.459 185 T N -1.571 112.983 114.554 0.001 0.000 3.186 185 T HA 0.489 4.836 4.350 -0.004 0.000 0.257 185 T C 0.306 175.021 174.700 0.026 0.000 1.029 185 T CA 0.689 62.800 62.100 0.017 0.000 0.916 185 T CB -1.009 67.863 68.868 0.007 0.000 1.041 185 T HN 1.995 nan 8.240 nan 0.000 0.562 186 S N -0.930 114.782 115.700 0.020 0.000 2.552 186 S HA 0.467 4.935 4.470 -0.004 0.000 0.272 186 S C 0.531 175.130 174.600 -0.001 0.000 1.150 186 S CA -0.578 57.629 58.200 0.011 0.000 0.849 186 S CB 1.406 64.610 63.200 0.007 0.000 1.113 186 S HN -0.104 nan 8.310 nan 0.000 0.458 187 V N 2.008 121.909 119.914 -0.022 0.000 2.427 187 V HA -0.063 4.055 4.120 -0.004 0.000 0.248 187 V C 3.033 179.105 176.094 -0.036 0.000 1.051 187 V CA 2.437 64.707 62.300 -0.049 0.000 1.048 187 V CB -1.544 30.220 31.823 -0.099 0.000 0.666 187 V HN 1.045 nan 8.190 nan 0.000 0.456 188 A N -0.046 122.758 122.820 -0.027 0.000 1.908 188 A HA -0.271 4.047 4.320 -0.004 0.000 0.218 188 A C 1.993 179.576 177.584 -0.001 0.000 1.181 188 A CA 2.149 54.175 52.037 -0.018 0.000 0.627 188 A CB -0.622 18.369 19.000 -0.015 0.000 0.818 188 A HN 0.520 nan 8.150 nan 0.000 0.445 189 D N -0.645 119.761 120.400 0.009 0.000 2.144 189 D HA -0.100 4.538 4.640 -0.004 0.000 0.200 189 D C 2.006 178.333 176.300 0.044 0.000 0.978 189 D CA 1.182 55.199 54.000 0.028 0.000 0.833 189 D CB -0.553 40.267 40.800 0.032 0.000 0.961 189 D HN 0.457 nan 8.370 nan 0.000 0.470 190 C N 0.262 119.584 119.300 0.036 0.000 2.413 190 C HA -0.135 4.323 4.460 -0.004 0.000 0.276 190 C C 2.669 177.684 174.990 0.042 0.000 1.236 190 C CA 0.562 59.609 59.018 0.049 0.000 1.735 190 C CB -0.820 26.938 27.740 0.029 0.000 2.031 190 C HN 0.333 nan 8.230 nan 0.000 0.474 191 Q N 0.992 120.801 119.800 0.015 0.000 2.084 191 Q HA -0.131 4.207 4.340 -0.004 0.000 0.202 191 Q C 2.318 178.327 176.000 0.014 0.000 0.978 191 Q CA 1.715 57.521 55.803 0.006 0.000 0.844 191 Q CB -0.341 28.388 28.738 -0.015 0.000 0.898 191 Q HN 0.575 nan 8.270 nan 0.000 0.426 192 R N -0.754 119.759 120.500 0.022 0.000 2.096 192 R HA -0.080 4.258 4.340 -0.004 0.000 0.235 192 R C 2.401 178.734 176.300 0.055 0.000 1.127 192 R CA 1.698 57.815 56.100 0.029 0.000 0.968 192 R CB -0.346 29.973 30.300 0.032 0.000 0.861 192 R HN 0.379 nan 8.270 nan 0.000 0.440 193 M N 0.176 119.831 119.600 0.091 0.000 2.159 193 M HA -0.147 4.331 4.480 -0.004 0.000 0.263 193 M C 2.192 178.554 176.300 0.103 0.000 1.063 193 M CA 1.631 57.033 55.300 0.170 0.000 1.110 193 M CB -0.202 32.515 32.600 0.196 0.000 1.374 193 M HN 0.120 nan 8.290 nan 0.000 0.411 194 I N -0.004 120.592 120.570 0.042 0.000 2.286 194 I HA -0.262 3.906 4.170 -0.004 0.000 0.245 194 I C 1.783 177.844 176.117 -0.093 0.000 1.104 194 I CA 0.958 62.245 61.300 -0.021 0.000 1.397 194 I CB -0.573 37.433 38.000 0.010 0.000 1.072 194 I HN 0.258 nan 8.210 nan 0.000 0.417 195 D N 1.379 121.745 120.400 -0.058 0.000 2.144 195 D HA -0.155 4.483 4.640 -0.004 0.000 0.199 195 D C 2.243 178.471 176.300 -0.119 0.000 0.984 195 D CA 1.571 55.529 54.000 -0.070 0.000 0.834 195 D CB -0.131 40.649 40.800 -0.034 0.000 0.955 195 D HN 0.347 nan 8.370 nan 0.000 0.465 196 A N 1.144 123.891 122.820 -0.122 0.000 1.930 196 A HA 0.020 4.337 4.320 -0.004 0.000 0.217 196 A C 2.337 179.595 177.584 -0.544 0.000 1.175 196 A CA 1.908 53.852 52.037 -0.155 0.000 0.627 196 A CB -0.563 18.480 19.000 0.071 0.000 0.815 196 A HN 0.231 nan 8.150 nan 0.000 0.443 197 A N 0.022 122.265 122.820 -0.961 0.000 1.902 197 A HA -0.163 4.155 4.320 -0.004 0.000 0.217 197 A C 2.117 179.350 177.584 -0.587 0.000 1.181 197 A CA 1.813 52.965 52.037 -1.474 0.000 0.623 197 A CB -0.401 18.015 19.000 -0.974 0.000 0.818 197 A HN 0.542 nan 8.150 nan 0.000 0.443 198 K N -0.358 119.845 120.400 -0.330 0.000 2.057 198 K HA 0.010 4.327 4.320 -0.004 0.000 0.206 198 K C 2.326 178.844 176.600 -0.137 0.000 1.050 198 K CA 1.004 57.187 56.287 -0.172 0.000 0.935 198 K CB -0.319 32.114 32.500 -0.111 0.000 0.715 198 K HN 0.420 nan 8.250 nan 0.000 0.439 199 A N 1.536 124.271 122.820 -0.141 0.000 1.908 199 A HA -0.123 4.194 4.320 -0.004 0.000 0.218 199 A C 2.275 179.814 177.584 -0.075 0.000 1.181 199 A CA 1.949 53.934 52.037 -0.087 0.000 0.627 199 A CB -0.565 18.394 19.000 -0.068 0.000 0.818 199 A HN 0.339 nan 8.150 nan 0.000 0.445 200 A N -1.476 121.280 122.820 -0.107 0.000 2.208 200 A HA 0.215 4.533 4.320 -0.004 0.000 0.209 200 A C 0.976 178.532 177.584 -0.047 0.000 1.161 200 A CA 0.945 52.953 52.037 -0.047 0.000 0.782 200 A CB -0.537 18.481 19.000 0.030 0.000 0.816 200 A HN 0.825 nan 8.150 nan 0.000 0.477 201 N N -1.100 117.555 118.700 -0.075 0.000 2.740 201 N HA -0.136 4.602 4.740 -0.004 0.000 0.248 201 N C -0.800 174.722 175.510 0.020 0.000 1.062 201 N CA 0.990 54.021 53.050 -0.031 0.000 0.704 201 N CB -0.892 37.588 38.487 -0.011 0.000 0.968 201 N HN 0.393 nan 8.380 nan 0.000 0.547 202 K N 0.481 120.893 120.400 0.019 0.000 2.340 202 K HA 0.423 4.741 4.320 -0.004 0.000 0.244 202 K C 0.082 176.869 176.600 0.312 0.000 0.973 202 K CA -0.670 55.739 56.287 0.203 0.000 0.828 202 K CB 1.167 33.800 32.500 0.221 0.000 1.226 202 K HN 0.142 nan 8.250 nan 0.000 0.437 203 K N 1.060 121.803 120.400 0.572 0.000 2.185 203 K HA 0.369 4.687 4.320 -0.004 0.000 0.271 203 K C -0.269 176.594 176.600 0.437 0.000 1.013 203 K CA -0.486 56.005 56.287 0.340 0.000 0.943 203 K CB 0.821 33.416 32.500 0.158 0.000 0.998 203 K HN 0.316 nan 8.250 nan 0.000 0.468 204 L N 4.302 125.717 121.223 0.321 0.000 2.343 204 L HA 0.441 4.778 4.340 -0.004 0.000 0.278 204 L C -1.260 175.744 176.870 0.223 0.000 0.996 204 L CA -0.537 54.526 54.840 0.371 0.000 0.831 204 L CB 1.226 43.502 42.059 0.361 0.000 1.232 204 L HN 0.703 nan 8.230 nan 0.000 0.413 205 M N 5.162 124.865 119.600 0.172 0.000 2.326 205 M HA 0.517 4.995 4.480 -0.004 0.000 0.306 205 M C -1.450 174.886 176.300 0.060 0.000 1.054 205 M CA -0.555 54.821 55.300 0.127 0.000 0.922 205 M CB 2.154 34.816 32.600 0.102 0.000 1.632 205 M HN 0.464 nan 8.290 nan 0.000 0.436 206 I N 2.879 123.495 120.570 0.075 0.000 2.428 206 I HA 0.337 4.504 4.170 -0.004 0.000 0.296 206 I C 1.105 177.139 176.117 -0.138 0.000 0.985 206 I CA -0.162 61.104 61.300 -0.058 0.000 1.260 206 I CB 1.687 39.642 38.000 -0.075 0.000 1.389 206 I HN 0.872 nan 8.210 nan 0.000 0.484 207 G N 5.428 114.101 108.800 -0.211 0.000 2.991 207 G HA2 -0.015 3.943 3.960 -0.004 0.000 0.262 207 G HA3 -0.015 3.943 3.960 -0.004 0.000 0.262 207 G C -0.393 174.398 174.900 -0.180 0.000 0.765 207 G CA -0.011 45.024 45.100 -0.108 0.000 2.051 207 G HN 0.415 nan 8.290 nan 0.000 0.602 208 Y N 1.065 121.347 120.300 -0.030 0.000 2.821 208 Y HA 0.153 4.701 4.550 -0.004 0.000 0.331 208 Y C 2.098 177.984 175.900 -0.024 0.000 1.251 208 Y CA -1.211 56.760 58.100 -0.215 0.000 1.494 208 Y CB 0.265 38.216 38.460 -0.847 0.000 1.493 208 Y HN 0.590 nan 8.280 nan 0.000 0.496 209 R N -1.349 119.290 120.500 0.232 0.000 2.117 209 R HA -0.196 4.142 4.340 -0.004 0.000 0.243 209 R C 1.451 177.862 176.300 0.185 0.000 1.143 209 R CA 1.992 58.228 56.100 0.227 0.000 0.968 209 R CB -1.291 29.052 30.300 0.072 0.000 0.863 209 R HN 0.488 nan 8.270 nan 0.000 0.444 210 C N 0.939 120.361 119.300 0.203 0.000 2.409 210 C HA -0.014 4.443 4.460 -0.004 0.000 0.288 210 C C 1.686 176.674 174.990 -0.003 0.000 1.395 210 C CA 0.385 59.507 59.018 0.174 0.000 1.792 210 C CB -1.495 26.485 27.740 0.401 0.000 1.847 210 C HN 0.520 nan 8.230 nan 0.000 0.534 211 H N -1.691 117.167 119.070 -0.353 0.000 2.556 211 H HA 0.065 4.619 4.556 -0.004 0.000 0.268 211 H C 0.416 175.013 175.328 -1.218 0.000 0.996 211 H CA 0.818 56.344 56.048 -0.870 0.000 1.157 211 H CB -0.243 28.899 29.762 -1.033 0.000 1.355 211 H HN 0.672 nan 8.280 nan 0.000 0.597 212 Y N -1.472 118.818 120.300 -0.017 0.000 2.830 212 Y HA 0.155 4.702 4.550 -0.004 0.000 0.255 212 Y C -0.139 175.729 175.900 -0.053 0.000 1.130 212 Y CA -1.039 57.029 58.100 -0.054 0.000 1.217 212 Y CB 0.457 38.876 38.460 -0.067 0.000 1.296 212 Y HN -0.023 nan 8.280 nan 0.000 0.571 213 D N 1.396 121.805 120.400 0.015 0.000 2.280 213 D HA 0.244 4.881 4.640 -0.004 0.000 0.243 213 D C -1.877 174.426 176.300 0.005 0.000 1.129 213 D CA -2.071 51.932 54.000 0.005 0.000 0.848 213 D CB 1.705 42.506 40.800 0.001 0.000 1.107 213 D HN -0.120 nan 8.370 nan 0.000 0.471 214 P HA -0.255 nan 4.420 nan 0.000 0.216 214 P C 1.479 178.791 177.300 0.019 0.000 1.167 214 P CA 1.487 64.602 63.100 0.024 0.000 0.914 214 P CB 0.072 31.794 31.700 0.038 0.000 0.793 215 M N -1.481 118.134 119.600 0.026 0.000 2.159 215 M HA -0.134 4.344 4.480 -0.004 0.000 0.263 215 M C 1.830 178.153 176.300 0.039 0.000 1.063 215 M CA 1.532 56.850 55.300 0.030 0.000 1.110 215 M CB -1.980 30.637 32.600 0.030 0.000 1.374 215 M HN 0.047 nan 8.290 nan 0.000 0.411 216 N N -0.082 118.643 118.700 0.043 0.000 2.166 216 N HA -0.125 4.612 4.740 -0.004 0.000 0.186 216 N C 1.692 177.208 175.510 0.010 0.000 1.019 216 N CA 0.958 54.053 53.050 0.074 0.000 0.856 216 N CB -0.010 38.522 38.487 0.075 0.000 0.993 216 N HN 0.256 nan 8.380 nan 0.000 0.426 217 R N 1.064 121.539 120.500 -0.042 0.000 2.115 217 R HA 0.055 4.393 4.340 -0.004 0.000 0.230 217 R C 2.009 178.299 176.300 -0.016 0.000 1.111 217 R CA 0.620 56.682 56.100 -0.063 0.000 0.976 217 R CB -0.966 29.297 30.300 -0.062 0.000 0.870 217 R HN 0.210 nan 8.270 nan 0.000 0.445 218 A N 1.080 123.904 122.820 0.006 0.000 1.969 218 A HA 0.026 4.344 4.320 -0.004 0.000 0.218 218 A C 2.346 179.944 177.584 0.023 0.000 1.169 218 A CA 1.526 53.571 52.037 0.014 0.000 0.635 218 A CB -0.444 18.567 19.000 0.019 0.000 0.810 218 A HN 0.302 nan 8.150 nan 0.000 0.445 219 A N -0.435 122.410 122.820 0.042 0.000 1.873 219 A HA -0.002 4.316 4.320 -0.004 0.000 0.215 219 A C 2.212 179.828 177.584 0.052 0.000 1.186 219 A CA 1.754 53.827 52.037 0.061 0.000 0.616 219 A CB -0.985 18.082 19.000 0.113 0.000 0.823 219 A HN 0.370 nan 8.150 nan 0.000 0.442 220 V N 0.415 120.363 119.914 0.057 0.000 2.332 220 V HA -0.295 3.823 4.120 -0.004 0.000 0.248 220 V C 2.556 178.656 176.094 0.010 0.000 1.055 220 V CA 2.458 64.782 62.300 0.040 0.000 1.038 220 V CB -0.688 31.144 31.823 0.015 0.000 0.651 220 V HN 0.693 nan 8.190 nan 0.000 0.450 221 K N 0.404 120.806 120.400 0.003 0.000 2.009 221 K HA -0.189 4.129 4.320 -0.004 0.000 0.210 221 K C 2.176 178.775 176.600 -0.002 0.000 1.049 221 K CA 1.981 58.267 56.287 -0.001 0.000 0.929 221 K CB -0.275 32.225 32.500 -0.001 0.000 0.714 221 K HN 0.472 nan 8.250 nan 0.000 0.440 222 L N 0.008 121.232 121.223 0.001 0.000 2.201 222 L HA -0.097 4.240 4.340 -0.004 0.000 0.212 222 L C 1.972 178.836 176.870 -0.010 0.000 1.105 222 L CA 1.560 56.398 54.840 -0.003 0.000 0.775 222 L CB -1.288 40.771 42.059 0.000 0.000 0.913 222 L HN 0.227 nan 8.230 nan 0.000 0.440 223 I N 0.244 120.808 120.570 -0.011 0.000 2.202 223 I HA -0.191 3.977 4.170 -0.004 0.000 0.242 223 I C 2.834 178.933 176.117 -0.030 0.000 1.091 223 I CA 0.775 62.059 61.300 -0.026 0.000 1.368 223 I CB -0.284 37.694 38.000 -0.035 0.000 1.058 223 I HN 0.236 nan 8.210 nan 0.000 0.410 224 R N 1.082 121.568 120.500 -0.022 0.000 2.189 224 R HA -0.114 4.224 4.340 -0.004 0.000 0.223 224 R C 1.541 177.831 176.300 -0.016 0.000 1.092 224 R CA 0.923 57.011 56.100 -0.020 0.000 0.989 224 R CB -0.619 29.675 30.300 -0.010 0.000 0.876 224 R HN 0.535 nan 8.270 nan 0.000 0.457 225 E N 0.431 120.622 120.200 -0.015 0.000 2.502 225 E HA -0.009 4.339 4.350 -0.004 0.000 0.194 225 E C 0.045 176.635 176.600 -0.017 0.000 1.062 225 E CA -0.208 56.184 56.400 -0.013 0.000 0.867 225 E CB -0.227 29.466 29.700 -0.010 0.000 0.888 225 E HN 0.327 nan 8.360 nan 0.000 0.510 226 N N 0.969 119.656 118.700 -0.021 0.000 2.776 226 N HA -0.268 4.470 4.740 -0.004 0.000 0.250 226 N C 0.664 176.159 175.510 -0.024 0.000 1.112 226 N CA 0.109 53.145 53.050 -0.025 0.000 0.733 226 N CB -0.527 37.947 38.487 -0.022 0.000 1.097 226 N HN 0.283 nan 8.380 nan 0.000 0.558 227 Q N -0.449 119.338 119.800 -0.022 0.000 2.364 227 Q HA -0.060 4.277 4.340 -0.004 0.000 0.207 227 Q C 1.298 177.284 176.000 -0.024 0.000 0.970 227 Q CA 0.768 56.558 55.803 -0.022 0.000 0.888 227 Q CB 0.177 28.904 28.738 -0.018 0.000 0.951 227 Q HN 0.398 nan 8.270 nan 0.000 0.469 228 L N -1.350 119.857 121.223 -0.026 0.000 2.590 228 L HA 0.230 4.568 4.340 -0.004 0.000 0.227 228 L C 1.094 177.946 176.870 -0.030 0.000 1.099 228 L CA 1.082 55.906 54.840 -0.028 0.000 0.872 228 L CB -0.097 41.941 42.059 -0.034 0.000 1.088 228 L HN 0.246 nan 8.230 nan 0.000 0.479 229 G N -0.002 108.780 108.800 -0.031 0.000 2.542 229 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.235 229 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.235 229 G C 0.082 174.961 174.900 -0.037 0.000 1.286 229 G CA -0.109 44.974 45.100 -0.030 0.000 0.904 229 G HN 0.192 nan 8.290 nan 0.000 0.577 230 K N 0.375 120.755 120.400 -0.034 0.000 2.378 230 K HA 0.396 4.714 4.320 -0.004 0.000 0.288 230 K C 0.139 176.710 176.600 -0.049 0.000 1.057 230 K CA -0.728 55.535 56.287 -0.039 0.000 0.971 230 K CB -0.006 32.476 32.500 -0.030 0.000 0.975 230 K HN 0.338 nan 8.250 nan 0.000 0.475 231 L N 3.971 125.152 121.223 -0.069 0.000 2.455 231 L HA 0.143 4.480 4.340 -0.004 0.000 0.272 231 L C 1.334 178.156 176.870 -0.080 0.000 1.174 231 L CA 0.825 55.610 54.840 -0.090 0.000 0.869 231 L CB 1.077 43.053 42.059 -0.139 0.000 1.130 231 L HN 0.973 nan 8.230 nan 0.000 0.474 232 G N 2.578 111.337 108.800 -0.068 0.000 2.799 232 G HA2 0.273 4.231 3.960 -0.004 0.000 0.201 232 G HA3 0.273 4.231 3.960 -0.004 0.000 0.201 232 G C -0.143 174.738 174.900 -0.031 0.000 1.142 232 G CA 0.076 45.150 45.100 -0.043 0.000 0.910 232 G HN 0.424 nan 8.290 nan 0.000 0.710 233 M N 1.707 121.279 119.600 -0.046 0.000 2.265 233 M HA 0.594 5.072 4.480 -0.004 0.000 0.262 233 M C -1.923 174.336 176.300 -0.069 0.000 1.026 233 M CA -0.488 54.798 55.300 -0.023 0.000 0.987 233 M CB 2.057 34.668 32.600 0.018 0.000 1.937 233 M HN -0.172 nan 8.290 nan 0.000 0.481 234 V N 3.529 123.383 119.914 -0.101 0.000 2.581 234 V HA 0.839 4.957 4.120 -0.004 0.000 0.303 234 V C -0.272 175.664 176.094 -0.264 0.000 1.041 234 V CA -0.432 61.762 62.300 -0.176 0.000 0.907 234 V CB 2.247 33.933 31.823 -0.228 0.000 0.994 234 V HN 0.866 nan 8.190 nan 0.000 0.442 235 T N 2.732 117.100 114.554 -0.309 0.000 2.881 235 T HA 0.679 5.027 4.350 -0.004 0.000 0.290 235 T C -0.282 174.244 174.700 -0.290 0.000 1.000 235 T CA -0.569 61.232 62.100 -0.498 0.000 0.978 235 T CB 1.696 70.280 68.868 -0.473 0.000 0.997 235 T HN 0.946 nan 8.240 nan 0.000 0.443 236 T N -0.080 114.284 114.554 -0.317 0.000 2.903 236 T HA 0.780 5.128 4.350 -0.004 0.000 0.299 236 T C -1.859 172.790 174.700 -0.086 0.000 1.093 236 T CA -0.831 61.212 62.100 -0.096 0.000 1.002 236 T CB 2.262 71.007 68.868 -0.204 0.000 1.127 236 T HN 0.377 nan 8.240 nan 0.000 0.488 237 D N 1.794 122.258 120.400 0.106 0.000 2.966 237 D HA 0.360 4.998 4.640 -0.004 0.000 0.222 237 D C -1.209 175.166 176.300 0.124 0.000 1.292 237 D CA -0.527 53.503 54.000 0.049 0.000 0.907 237 D CB 1.939 42.740 40.800 0.002 0.000 1.621 237 D HN 0.568 nan 8.370 nan 0.000 0.557 238 N N 1.046 119.825 118.700 0.132 0.000 2.480 238 N HA 0.422 5.159 4.740 -0.004 0.000 0.289 238 N C -1.226 174.334 175.510 0.083 0.000 1.073 238 N CA -0.411 52.713 53.050 0.122 0.000 0.885 238 N CB 2.133 40.761 38.487 0.235 0.000 1.421 238 N HN 0.172 nan 8.380 nan 0.000 0.503 239 S N 0.975 116.702 115.700 0.044 0.000 2.607 239 S HA 0.619 5.086 4.470 -0.004 0.000 0.273 239 S C -1.531 173.104 174.600 0.058 0.000 1.148 239 S CA -0.789 57.446 58.200 0.058 0.000 0.833 239 S CB 2.898 66.125 63.200 0.045 0.000 1.130 239 S HN 0.434 nan 8.310 nan 0.000 0.470 240 D N 0.671 121.136 120.400 0.110 0.000 2.721 240 D HA 0.138 4.775 4.640 -0.004 0.000 0.221 240 D C -1.235 175.147 176.300 0.136 0.000 1.208 240 D CA -0.340 53.716 54.000 0.093 0.000 0.755 240 D CB 1.931 42.768 40.800 0.062 0.000 1.732 240 D HN 0.316 nan 8.370 nan 0.000 0.490 241 V N 3.025 122.990 119.914 0.084 0.000 2.450 241 V HA -0.001 4.116 4.120 -0.004 0.000 0.281 241 V C 0.962 177.072 176.094 0.027 0.000 1.019 241 V CA 0.179 62.527 62.300 0.079 0.000 1.062 241 V CB 0.299 32.152 31.823 0.050 0.000 0.979 241 V HN 0.501 nan 8.190 nan 0.000 0.477 242 M N 5.651 125.259 119.600 0.013 0.000 2.227 242 M HA 0.201 4.679 4.480 -0.004 0.000 0.349 242 M C -0.254 175.963 176.300 -0.138 0.000 1.443 242 M CA 0.050 55.253 55.300 -0.163 0.000 1.110 242 M CB 0.171 32.590 32.600 -0.301 0.000 1.773 242 M HN 0.633 nan 8.290 nan 0.000 0.463 243 D N 4.401 124.713 120.400 -0.146 0.000 2.472 243 D HA 0.125 4.762 4.640 -0.004 0.000 0.234 243 D C 0.718 176.932 176.300 -0.142 0.000 1.088 243 D CA -0.165 53.767 54.000 -0.114 0.000 0.882 243 D CB 0.861 41.618 40.800 -0.071 0.000 1.037 243 D HN 0.743 nan 8.370 nan 0.000 0.520 244 Q N 2.759 122.462 119.800 -0.161 0.000 2.515 244 Q HA -0.156 4.182 4.340 -0.004 0.000 0.215 244 Q C 0.008 175.944 176.000 -0.108 0.000 0.983 244 Q CA 0.868 56.575 55.803 -0.160 0.000 0.905 244 Q CB -0.040 28.594 28.738 -0.173 0.000 0.961 244 Q HN 0.313 nan 8.270 nan 0.000 0.503 245 N N 1.236 119.886 118.700 -0.083 0.000 2.424 245 N HA -0.040 4.698 4.740 -0.004 0.000 0.178 245 N C -0.237 175.248 175.510 -0.042 0.000 1.060 245 N CA 0.425 53.442 53.050 -0.054 0.000 0.901 245 N CB -0.025 38.437 38.487 -0.041 0.000 0.979 245 N HN 0.299 nan 8.380 nan 0.000 0.451 246 D N 2.365 122.732 120.400 -0.054 0.000 2.358 246 D HA 0.037 4.675 4.640 -0.004 0.000 0.258 246 D C -1.320 174.961 176.300 -0.032 0.000 1.223 246 D CA -1.880 52.098 54.000 -0.036 0.000 0.886 246 D CB 1.395 42.167 40.800 -0.046 0.000 1.120 246 D HN 0.075 nan 8.370 nan 0.000 0.482 247 P HA -0.231 nan 4.420 nan 0.000 0.217 247 P C 0.980 178.321 177.300 0.069 0.000 1.148 247 P CA 1.317 64.439 63.100 0.036 0.000 0.834 247 P CB 0.175 31.906 31.700 0.052 0.000 0.783 248 A N -0.186 122.670 122.820 0.059 0.000 1.969 248 A HA -0.161 4.156 4.320 -0.004 0.000 0.218 248 A C 2.292 179.774 177.584 -0.170 0.000 1.169 248 A CA 1.252 53.346 52.037 0.095 0.000 0.635 248 A CB -0.863 18.202 19.000 0.108 0.000 0.810 248 A HN 0.126 nan 8.150 nan 0.000 0.445 249 Q N -0.329 119.341 119.800 -0.217 0.000 2.331 249 Q HA -0.081 4.257 4.340 -0.004 0.000 0.203 249 Q C 1.943 177.707 176.000 -0.393 0.000 0.944 249 Q CA 0.990 56.563 55.803 -0.382 0.000 0.892 249 Q CB -0.386 28.180 28.738 -0.287 0.000 0.983 249 Q HN 0.810 nan 8.270 nan 0.000 0.482 250 Q N 0.163 119.838 119.800 -0.209 0.000 2.112 250 Q HA -0.170 4.168 4.340 -0.004 0.000 0.206 250 Q C 1.950 177.913 176.000 -0.062 0.000 0.987 250 Q CA 1.734 57.471 55.803 -0.109 0.000 0.858 250 Q CB -0.312 28.422 28.738 -0.007 0.000 0.905 250 Q HN 0.648 nan 8.270 nan 0.000 0.420 251 W N 0.219 121.502 121.300 -0.029 0.000 2.584 251 W HA 0.037 4.694 4.660 -0.004 0.000 0.264 251 W C 1.067 177.580 176.519 -0.010 0.000 1.264 251 W CA 0.140 57.472 57.345 -0.021 0.000 1.306 251 W CB -0.405 29.043 29.460 -0.020 0.000 1.110 251 W HN 0.026 nan 8.180 nan 0.000 0.606 252 R N 1.045 121.096 120.500 -0.748 0.000 2.189 252 R HA -0.008 4.330 4.340 -0.004 0.000 0.223 252 R C 2.128 178.311 176.300 -0.194 0.000 1.092 252 R CA 1.038 56.748 56.100 -0.650 0.000 0.989 252 R CB -0.280 29.529 30.300 -0.818 0.000 0.876 252 R HN 0.289 nan 8.270 nan 0.000 0.457 253 L N 0.243 121.368 121.223 -0.164 0.000 2.591 253 L HA 0.080 4.418 4.340 -0.004 0.000 0.228 253 L C 0.422 177.290 176.870 -0.004 0.000 1.133 253 L CA 0.145 54.938 54.840 -0.078 0.000 0.880 253 L CB 0.036 42.008 42.059 -0.145 0.000 1.033 253 L HN -0.062 nan 8.230 nan 0.000 0.450 254 R N 0.590 121.114 120.500 0.040 0.000 2.255 254 R HA 0.212 4.549 4.340 -0.004 0.000 0.326 254 R C 0.899 177.253 176.300 0.090 0.000 0.986 254 R CA -0.417 55.724 56.100 0.068 0.000 0.847 254 R CB 1.416 31.774 30.300 0.097 0.000 1.111 254 R HN -0.017 nan 8.270 nan 0.000 0.452 255 R N 1.911 122.444 120.500 0.055 0.000 2.105 255 R HA -0.155 4.182 4.340 -0.004 0.000 0.239 255 R C 1.483 177.814 176.300 0.052 0.000 1.135 255 R CA 1.560 57.686 56.100 0.044 0.000 0.967 255 R CB 0.157 30.461 30.300 0.008 0.000 0.861 255 R HN 0.684 nan 8.270 nan 0.000 0.442 256 E N -0.050 120.178 120.200 0.046 0.000 2.106 256 E HA -0.126 4.221 4.350 -0.004 0.000 0.192 256 E C 1.958 178.584 176.600 0.045 0.000 0.984 256 E CA 0.823 57.243 56.400 0.035 0.000 0.806 256 E CB 0.101 29.814 29.700 0.022 0.000 0.750 256 E HN 0.255 nan 8.360 nan 0.000 0.458 257 L N -0.492 120.787 121.223 0.093 0.000 2.202 257 L HA 0.088 4.426 4.340 -0.004 0.000 0.205 257 L C 2.387 179.388 176.870 0.217 0.000 1.083 257 L CA 0.811 55.718 54.840 0.112 0.000 0.790 257 L CB -0.062 42.114 42.059 0.195 0.000 0.942 257 L HN 0.108 nan 8.230 nan 0.000 0.452 258 A N -0.746 122.269 122.820 0.326 0.000 1.943 258 A HA 0.255 4.572 4.320 -0.004 0.000 0.213 258 A C 1.928 179.636 177.584 0.206 0.000 1.181 258 A CA 1.064 53.331 52.037 0.384 0.000 0.653 258 A CB -0.402 18.759 19.000 0.268 0.000 0.833 258 A HN 0.471 nan 8.150 nan 0.000 0.451 259 G N -2.698 106.179 108.800 0.129 0.000 2.199 259 G HA2 0.240 4.198 3.960 -0.004 0.000 0.254 259 G HA3 0.240 4.198 3.960 -0.004 0.000 0.254 259 G C 1.001 175.967 174.900 0.110 0.000 0.982 259 G CA 0.644 45.801 45.100 0.096 0.000 0.632 259 G HN 2.178 nan 8.290 nan 0.000 0.529 260 G N -2.112 106.758 108.800 0.117 0.000 2.313 260 G HA2 0.653 4.610 3.960 -0.004 0.000 0.296 260 G HA3 0.653 4.610 3.960 -0.004 0.000 0.296 260 G C 0.371 175.356 174.900 0.142 0.000 1.356 260 G CA 0.784 45.942 45.100 0.096 0.000 0.833 260 G HN 1.481 nan 8.290 nan 0.000 0.552 261 G N -0.680 108.194 108.800 0.123 0.000 2.975 261 G HA2 0.502 4.460 3.960 -0.004 0.000 0.159 261 G HA3 0.502 4.460 3.960 -0.004 0.000 0.159 261 G C 1.920 176.757 174.900 -0.105 0.000 1.525 261 G CA 1.555 46.724 45.100 0.115 0.000 1.075 261 G HN 1.852 nan 8.290 nan 0.000 0.574 262 S N -0.590 114.731 115.700 -0.633 0.000 2.402 262 S HA -0.193 4.275 4.470 -0.004 0.000 0.233 262 S C 2.330 176.787 174.600 -0.239 0.000 1.030 262 S CA 1.738 59.428 58.200 -0.851 0.000 1.003 262 S CB -0.408 62.262 63.200 -0.883 0.000 0.813 262 S HN 0.402 nan 8.310 nan 0.000 0.477 263 L N 1.060 122.224 121.223 -0.098 0.000 2.017 263 L HA 0.103 4.441 4.340 -0.004 0.000 0.208 263 L C 2.532 179.335 176.870 -0.111 0.000 1.073 263 L CA 1.877 56.640 54.840 -0.128 0.000 0.745 263 L CB -0.857 41.058 42.059 -0.241 0.000 0.894 263 L HN 0.260 nan 8.230 nan 0.000 0.432 264 M N -0.888 118.711 119.600 -0.001 0.000 2.213 264 M HA -0.178 4.300 4.480 -0.004 0.000 0.263 264 M C 1.880 178.219 176.300 0.066 0.000 1.062 264 M CA 1.678 56.999 55.300 0.036 0.000 1.105 264 M CB -1.049 31.633 32.600 0.136 0.000 1.385 264 M HN 0.406 nan 8.290 nan 0.000 0.417 265 D N 0.220 120.674 120.400 0.089 0.000 2.146 265 D HA -0.020 4.617 4.640 -0.004 0.000 0.209 265 D C 1.777 178.200 176.300 0.205 0.000 0.973 265 D CA 1.130 55.224 54.000 0.157 0.000 0.860 265 D CB 0.291 41.231 40.800 0.233 0.000 1.015 265 D HN 0.452 nan 8.370 nan 0.000 0.465 266 I N -4.157 116.529 120.570 0.193 0.000 4.471 266 I HA 0.461 4.628 4.170 -0.004 0.000 0.326 266 I C 2.009 178.339 176.117 0.355 0.000 1.300 266 I CA 0.097 61.611 61.300 0.357 0.000 1.237 266 I CB 0.068 38.213 38.000 0.242 0.000 1.195 266 I HN -0.008 nan 8.210 nan 0.000 0.427 267 G N 2.279 111.192 108.800 0.189 0.000 2.470 267 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.220 267 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.220 267 G C 1.602 176.565 174.900 0.105 0.000 1.121 267 G CA 0.824 46.075 45.100 0.252 0.000 0.766 267 G HN 0.507 nan 8.290 nan 0.000 0.553 268 I N -0.901 119.674 120.570 0.009 0.000 2.454 268 I HA -0.175 3.993 4.170 -0.004 0.000 0.254 268 I C 2.218 178.346 176.117 0.018 0.000 1.156 268 I CA 1.033 62.291 61.300 -0.071 0.000 1.433 268 I CB 0.030 37.975 38.000 -0.091 0.000 1.082 268 I HN 0.253 nan 8.210 nan 0.000 0.432 269 Y N 0.688 121.109 120.300 0.201 0.000 2.200 269 Y HA -0.111 4.437 4.550 -0.004 0.000 0.290 269 Y C 2.587 178.654 175.900 0.279 0.000 1.137 269 Y CA 1.651 59.934 58.100 0.304 0.000 1.163 269 Y CB -1.007 37.663 38.460 0.350 0.000 0.988 269 Y HN 0.185 nan 8.280 nan 0.000 0.518 270 G N -0.245 108.811 108.800 0.427 0.000 2.402 270 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.216 270 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.216 270 G C 1.705 176.620 174.900 0.024 0.000 1.162 270 G CA 0.672 45.844 45.100 0.119 0.000 0.777 270 G HN 0.345 nan 8.290 nan 0.000 0.539 271 L N 0.384 121.694 121.223 0.144 0.000 1.976 271 L HA -0.130 4.208 4.340 -0.004 0.000 0.209 271 L C 2.641 179.467 176.870 -0.073 0.000 1.071 271 L CA 2.215 57.056 54.840 0.001 0.000 0.746 271 L CB -0.493 41.419 42.059 -0.245 0.000 0.890 271 L HN 0.304 nan 8.230 nan 0.000 0.432 272 N N -0.280 118.378 118.700 -0.070 0.000 2.104 272 N HA -0.156 4.582 4.740 -0.004 0.000 0.190 272 N C 1.731 177.088 175.510 -0.255 0.000 1.024 272 N CA 1.617 54.626 53.050 -0.068 0.000 0.853 272 N CB -0.277 38.194 38.487 -0.026 0.000 1.008 272 N HN 0.417 nan 8.380 nan 0.000 0.424 273 G N -1.275 107.268 108.800 -0.428 0.000 2.418 273 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.217 273 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.217 273 G C 1.499 175.805 174.900 -0.991 0.000 1.158 273 G CA 1.350 45.790 45.100 -1.100 0.000 0.771 273 G HN 0.335 nan 8.290 nan 0.000 0.545 274 T N 0.641 114.830 114.554 -0.608 0.000 2.759 274 T HA -0.100 4.248 4.350 -0.004 0.000 0.269 274 T C 2.501 176.969 174.700 -0.386 0.000 1.042 274 T CA 1.265 63.108 62.100 -0.427 0.000 1.140 274 T CB -0.121 68.661 68.868 -0.144 0.000 0.864 274 T HN 0.293 nan 8.240 nan 0.000 0.455 275 R N 0.355 120.698 120.500 -0.262 0.000 2.066 275 R HA -0.069 4.269 4.340 -0.004 0.000 0.232 275 R C 2.476 178.545 176.300 -0.384 0.000 1.131 275 R CA 1.710 57.709 56.100 -0.168 0.000 0.955 275 R CB -0.480 29.866 30.300 0.076 0.000 0.851 275 R HN 0.668 nan 8.270 nan 0.000 0.432 276 Y N -0.504 119.671 120.300 -0.207 0.000 2.516 276 Y HA 0.110 4.657 4.550 -0.004 0.000 0.291 276 Y C 1.637 177.365 175.900 -0.287 0.000 1.131 276 Y CA 0.350 58.303 58.100 -0.245 0.000 1.281 276 Y CB -0.572 37.861 38.460 -0.046 0.000 1.013 276 Y HN -0.085 nan 8.280 nan 0.000 0.554 277 L N -0.122 120.953 121.223 -0.246 0.000 2.095 277 L HA -0.052 4.285 4.340 -0.004 0.000 0.204 277 L C 2.271 178.984 176.870 -0.262 0.000 1.080 277 L CA 0.878 55.618 54.840 -0.167 0.000 0.759 277 L CB -0.346 41.572 42.059 -0.235 0.000 0.914 277 L HN 0.263 nan 8.230 nan 0.000 0.439 278 L N -0.451 120.523 121.223 -0.414 0.000 2.313 278 L HA 0.071 4.409 4.340 -0.004 0.000 0.214 278 L C 1.351 177.958 176.870 -0.437 0.000 1.119 278 L CA 0.662 55.228 54.840 -0.456 0.000 0.809 278 L CB -0.589 41.039 42.059 -0.719 0.000 0.933 278 L HN 0.510 nan 8.230 nan 0.000 0.449 279 G N 1.370 109.791 108.800 -0.632 0.000 2.225 279 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.264 279 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.264 279 G C -0.025 174.501 174.900 -0.625 0.000 1.060 279 G CA 0.653 45.248 45.100 -0.841 0.000 0.833 279 G HN 0.592 nan 8.290 nan 0.000 0.498 280 E N -1.706 118.167 120.200 -0.546 0.000 2.437 280 E HA 0.668 5.016 4.350 -0.004 0.000 0.280 280 E C -1.199 175.521 176.600 0.200 0.000 1.044 280 E CA -1.308 55.070 56.400 -0.038 0.000 0.826 280 E CB 0.974 30.685 29.700 0.017 0.000 1.358 280 E HN -0.001 nan 8.360 nan 0.000 0.459 281 E N 1.121 121.510 120.200 0.316 0.000 2.222 281 E HA 0.384 4.732 4.350 -0.004 0.000 0.272 281 E C -2.257 174.370 176.600 0.046 0.000 0.982 281 E CA -2.203 54.356 56.400 0.265 0.000 0.842 281 E CB 1.301 31.128 29.700 0.212 0.000 1.144 281 E HN 0.346 nan 8.360 nan 0.000 0.397 282 P HA 0.189 nan 4.420 nan 0.000 0.275 282 P C 0.518 177.489 177.300 -0.549 0.000 1.228 282 P CA -0.025 62.536 63.100 -0.897 0.000 0.786 282 P CB 0.725 31.929 31.700 -0.828 0.000 0.927 283 I N -2.043 118.236 120.570 -0.485 0.000 4.154 283 I HA 0.468 4.636 4.170 -0.004 0.000 0.334 283 I C 0.226 176.152 176.117 -0.319 0.000 1.371 283 I CA 0.014 61.100 61.300 -0.357 0.000 1.110 283 I CB 0.465 38.335 38.000 -0.217 0.000 1.085 283 I HN 0.252 nan 8.210 nan 0.000 0.398 284 E N 1.676 121.676 120.200 -0.333 0.000 2.422 284 E HA 0.505 4.853 4.350 -0.004 0.000 0.289 284 E C -1.569 174.907 176.600 -0.206 0.000 0.985 284 E CA -0.709 55.555 56.400 -0.227 0.000 0.812 284 E CB 2.900 32.507 29.700 -0.156 0.000 1.226 284 E HN 0.136 nan 8.360 nan 0.000 0.419 285 V N 0.569 120.403 119.914 -0.133 0.000 3.007 285 V HA 0.821 4.939 4.120 -0.004 0.000 0.311 285 V C -0.943 175.148 176.094 -0.006 0.000 1.120 285 V CA -0.806 61.453 62.300 -0.067 0.000 0.980 285 V CB 1.999 33.780 31.823 -0.070 0.000 1.033 285 V HN 0.717 nan 8.190 nan 0.000 0.429 286 R N 1.721 122.248 120.500 0.045 0.000 2.771 286 R HA 0.975 5.313 4.340 -0.004 0.000 0.274 286 R C -0.803 175.575 176.300 0.131 0.000 0.987 286 R CA -0.262 55.879 56.100 0.068 0.000 0.908 286 R CB 2.421 32.748 30.300 0.046 0.000 1.213 286 R HN 1.379 nan 8.270 nan 0.000 0.468 287 A N 1.152 124.063 122.820 0.153 0.000 2.601 287 A HA 0.616 4.934 4.320 -0.004 0.000 0.291 287 A C -2.296 175.446 177.584 0.264 0.000 1.075 287 A CA -0.567 51.600 52.037 0.217 0.000 0.671 287 A CB 1.649 20.788 19.000 0.232 0.000 1.277 287 A HN 0.644 nan 8.150 nan 0.000 0.417 288 Y N -0.158 120.215 120.300 0.122 0.000 2.513 288 Y HA 0.737 5.285 4.550 -0.004 0.000 0.340 288 Y C -0.557 175.419 175.900 0.126 0.000 1.055 288 Y CA 0.029 58.191 58.100 0.103 0.000 1.020 288 Y CB 2.090 40.591 38.460 0.069 0.000 1.301 288 Y HN 1.105 nan 8.280 nan 0.000 0.453 289 T N 5.031 119.183 114.554 -0.669 0.000 2.909 289 T HA 0.612 4.959 4.350 -0.004 0.000 0.299 289 T C -2.490 171.810 174.700 -0.668 0.000 1.073 289 T CA -0.345 61.456 62.100 -0.498 0.000 0.999 289 T CB 0.936 69.700 68.868 -0.174 0.000 1.098 289 T HN 0.619 nan 8.240 nan 0.000 0.477 290 Y N 1.834 121.838 120.300 -0.493 0.000 2.482 290 Y HA 0.635 5.183 4.550 -0.004 0.000 0.334 290 Y C -1.313 174.464 175.900 -0.204 0.000 1.091 290 Y CA -0.495 57.418 58.100 -0.312 0.000 1.027 290 Y CB 1.990 40.329 38.460 -0.202 0.000 1.306 290 Y HN 0.682 nan 8.280 nan 0.000 0.446 291 S N 4.002 119.100 115.700 -1.004 0.000 2.540 291 S HA 0.184 4.652 4.470 -0.004 0.000 0.275 291 S C -1.794 172.309 174.600 -0.828 0.000 1.123 291 S CA -0.911 56.852 58.200 -0.728 0.000 0.907 291 S CB 1.546 64.509 63.200 -0.394 0.000 1.081 291 S HN 0.715 nan 8.310 nan 0.000 0.476 292 D N 3.636 123.821 120.400 -0.359 0.000 2.451 292 D HA 0.073 4.710 4.640 -0.004 0.000 0.254 292 D C -1.020 175.248 176.300 -0.054 0.000 1.204 292 D CA -1.454 52.480 54.000 -0.110 0.000 0.896 292 D CB 0.885 41.745 40.800 0.101 0.000 1.136 292 D HN 0.140 nan 8.370 nan 0.000 0.499 293 P HA -0.103 nan 4.420 nan 0.000 0.228 293 P C 0.315 177.622 177.300 0.012 0.000 1.151 293 P CA 0.601 63.686 63.100 -0.024 0.000 0.770 293 P CB 0.446 32.143 31.700 -0.005 0.000 0.786 294 N N -0.427 118.290 118.700 0.029 0.000 2.236 294 N HA 0.000 4.738 4.740 -0.004 0.000 0.196 294 N C 0.250 175.769 175.510 0.015 0.000 1.114 294 N CA 0.250 53.315 53.050 0.024 0.000 0.859 294 N CB 0.094 38.601 38.487 0.032 0.000 0.982 294 N HN 0.176 nan 8.380 nan 0.000 0.493 295 D N 1.653 122.073 120.400 0.034 0.000 2.316 295 D HA 0.006 4.643 4.640 -0.004 0.000 0.245 295 D C 1.121 177.356 176.300 -0.110 0.000 1.171 295 D CA -0.144 53.852 54.000 -0.008 0.000 0.856 295 D CB 1.251 42.120 40.800 0.114 0.000 1.090 295 D HN 0.290 nan 8.370 nan 0.000 0.476 296 E N 3.157 123.271 120.200 -0.143 0.000 2.267 296 E HA -0.236 4.112 4.350 -0.004 0.000 0.197 296 E C 1.172 177.606 176.600 -0.276 0.000 0.998 296 E CA 0.877 57.180 56.400 -0.162 0.000 0.830 296 E CB 0.007 29.631 29.700 -0.127 0.000 0.751 296 E HN 0.354 nan 8.360 nan 0.000 0.491 297 R N -0.040 120.145 120.500 -0.525 0.000 2.148 297 R HA -0.021 4.317 4.340 -0.004 0.000 0.227 297 R C 0.615 176.473 176.300 -0.737 0.000 1.103 297 R CA 1.158 56.790 56.100 -0.781 0.000 0.983 297 R CB -0.104 29.439 30.300 -1.261 0.000 0.874 297 R HN 0.224 nan 8.270 nan 0.000 0.451 298 F N -0.706 119.225 119.950 -0.033 0.000 2.750 298 F HA 0.220 4.744 4.527 -0.004 0.000 0.297 298 F C 1.301 177.072 175.800 -0.048 0.000 1.138 298 F CA -0.830 57.153 58.000 -0.028 0.000 1.346 298 F CB 0.012 38.991 39.000 -0.034 0.000 0.965 298 F HN -0.271 nan 8.300 nan 0.000 0.514 299 V N -0.001 119.928 119.914 0.026 0.000 2.407 299 V HA -0.222 3.896 4.120 -0.004 0.000 0.248 299 V C 1.873 177.976 176.094 0.016 0.000 1.055 299 V CA 2.115 64.420 62.300 0.009 0.000 1.049 299 V CB -0.236 31.573 31.823 -0.023 0.000 0.662 299 V HN 0.424 nan 8.190 nan 0.000 0.455 300 E N -0.691 119.523 120.200 0.024 0.000 2.330 300 E HA 0.142 4.490 4.350 -0.004 0.000 0.200 300 E C 0.362 176.975 176.600 0.021 0.000 0.922 300 E CA 0.346 56.755 56.400 0.014 0.000 0.935 300 E CB 1.159 30.865 29.700 0.010 0.000 0.917 300 E HN 0.558 nan 8.360 nan 0.000 0.491 301 V N 0.446 120.410 119.914 0.082 0.000 2.815 301 V HA 0.346 4.464 4.120 -0.004 0.000 0.314 301 V C -0.197 175.979 176.094 0.135 0.000 1.064 301 V CA -1.229 61.126 62.300 0.092 0.000 0.952 301 V CB 1.925 33.844 31.823 0.160 0.000 1.020 301 V HN 0.059 nan 8.190 nan 0.000 0.439 302 E N 1.920 122.129 120.200 0.015 0.000 2.373 302 E HA 0.071 4.419 4.350 -0.004 0.000 0.267 302 E C -0.184 176.319 176.600 -0.161 0.000 1.032 302 E CA 0.137 56.489 56.400 -0.080 0.000 0.889 302 E CB 1.674 31.312 29.700 -0.102 0.000 0.984 302 E HN 0.866 nan 8.360 nan 0.000 0.425 303 D N 3.459 123.552 120.400 -0.511 0.000 2.178 303 D HA -0.037 4.600 4.640 -0.004 0.000 0.217 303 D C -0.098 175.944 176.300 -0.428 0.000 0.992 303 D CA 0.913 54.383 54.000 -0.882 0.000 0.895 303 D CB 0.358 40.149 40.800 -1.680 0.000 1.031 303 D HN 0.425 nan 8.370 nan 0.000 0.453 304 R N -0.156 120.153 120.500 -0.319 0.000 2.514 304 R HA 0.642 4.980 4.340 -0.004 0.000 0.301 304 R C -0.794 175.460 176.300 -0.077 0.000 0.962 304 R CA -0.617 55.397 56.100 -0.142 0.000 0.882 304 R CB 2.418 32.676 30.300 -0.071 0.000 1.143 304 R HN 0.253 nan 8.270 nan 0.000 0.452 305 I N 3.154 123.737 120.570 0.021 0.000 2.722 305 I HA 0.471 4.638 4.170 -0.004 0.000 0.295 305 I C -1.483 174.760 176.117 0.210 0.000 1.161 305 I CA -0.842 60.523 61.300 0.108 0.000 1.032 305 I CB 1.770 39.874 38.000 0.174 0.000 1.244 305 I HN 0.585 nan 8.210 nan 0.000 0.421 306 I N 6.764 127.453 120.570 0.198 0.000 2.436 306 I HA 0.425 4.592 4.170 -0.004 0.000 0.289 306 I C -1.479 174.776 176.117 0.230 0.000 1.010 306 I CA -0.428 60.935 61.300 0.105 0.000 1.098 306 I CB 1.505 39.548 38.000 0.072 0.000 1.266 306 I HN 0.624 nan 8.210 nan 0.000 0.434 307 W N 6.338 127.663 121.300 0.041 0.000 2.819 307 W HA 0.678 5.335 4.660 -0.004 0.000 0.337 307 W C -1.316 175.223 176.519 0.034 0.000 1.077 307 W CA -0.744 56.615 57.345 0.023 0.000 1.226 307 W CB 0.850 30.296 29.460 -0.022 0.000 1.419 307 W HN 0.332 nan 8.180 nan 0.000 0.502 308 Q N 4.479 124.381 119.800 0.169 0.000 2.353 308 Q HA 0.601 4.939 4.340 -0.004 0.000 0.268 308 Q C -1.404 174.657 176.000 0.101 0.000 1.045 308 Q CA -0.541 55.316 55.803 0.091 0.000 0.811 308 Q CB 1.987 30.755 28.738 0.050 0.000 1.305 308 Q HN 0.936 nan 8.270 nan 0.000 0.447 309 M N 2.552 122.199 119.600 0.079 0.000 2.550 309 M HA 0.572 5.050 4.480 -0.004 0.000 0.292 309 M C -0.672 175.574 176.300 -0.090 0.000 1.221 309 M CA -0.836 54.427 55.300 -0.061 0.000 0.873 309 M CB 3.240 35.756 32.600 -0.141 0.000 1.727 309 M HN 0.519 nan 8.290 nan 0.000 0.459 310 R N 1.029 121.368 120.500 -0.269 0.000 2.686 310 R HA 0.774 5.112 4.340 -0.004 0.000 0.286 310 R C -2.018 174.059 176.300 -0.373 0.000 0.969 310 R CA -0.329 55.685 56.100 -0.143 0.000 0.898 310 R CB 1.589 31.842 30.300 -0.079 0.000 1.183 310 R HN 0.548 nan 8.270 nan 0.000 0.456 311 F N 1.726 121.642 119.950 -0.057 0.000 2.523 311 F HA 0.437 4.962 4.527 -0.004 0.000 0.329 311 F C 1.465 177.232 175.800 -0.054 0.000 1.061 311 F CA -1.149 56.813 58.000 -0.064 0.000 0.967 311 F CB 1.331 40.289 39.000 -0.071 0.000 1.218 311 F HN 0.518 nan 8.300 nan 0.000 0.480 312 R N 0.740 121.310 120.500 0.117 0.000 2.139 312 R HA -0.162 4.176 4.340 -0.004 0.000 0.243 312 R C 2.089 178.422 176.300 0.056 0.000 1.145 312 R CA 1.995 58.127 56.100 0.054 0.000 0.976 312 R CB -0.533 29.790 30.300 0.039 0.000 0.866 312 R HN 0.728 nan 8.270 nan 0.000 0.449 313 S N -1.905 113.839 115.700 0.074 0.000 2.474 313 S HA 0.059 4.527 4.470 -0.004 0.000 0.235 313 S C 1.516 176.133 174.600 0.029 0.000 0.997 313 S CA 0.887 59.106 58.200 0.032 0.000 0.949 313 S CB 0.009 63.209 63.200 -0.002 0.000 0.766 313 S HN 0.608 nan 8.310 nan 0.000 0.517 314 G N 0.387 109.222 108.800 0.059 0.000 2.201 314 G HA2 -0.027 3.930 3.960 -0.004 0.000 0.212 314 G HA3 -0.027 3.930 3.960 -0.004 0.000 0.212 314 G C 0.259 175.194 174.900 0.059 0.000 0.994 314 G CA -0.084 45.043 45.100 0.045 0.000 0.644 314 G HN 1.265 nan 8.290 nan 0.000 0.508 315 A N 0.238 123.099 122.820 0.068 0.000 2.425 315 A HA 0.733 5.050 4.320 -0.004 0.000 0.242 315 A C 0.405 178.101 177.584 0.186 0.000 1.077 315 A CA 0.466 52.528 52.037 0.041 0.000 0.781 315 A CB 0.339 19.268 19.000 -0.119 0.000 1.020 315 A HN 0.943 nan 8.150 nan 0.000 0.494 316 L N 0.903 122.201 121.223 0.126 0.000 2.301 316 L HA 0.749 5.087 4.340 -0.004 0.000 0.264 316 L C 0.214 177.179 176.870 0.158 0.000 1.016 316 L CA -0.553 54.394 54.840 0.178 0.000 0.821 316 L CB 2.413 44.529 42.059 0.096 0.000 1.346 316 L HN 0.905 nan 8.230 nan 0.000 0.429 317 S N -0.812 115.004 115.700 0.193 0.000 2.537 317 S HA 0.682 5.150 4.470 -0.004 0.000 0.270 317 S C -1.357 173.299 174.600 0.092 0.000 1.142 317 S CA -0.878 57.388 58.200 0.110 0.000 0.870 317 S CB 1.756 65.046 63.200 0.150 0.000 1.112 317 S HN 0.813 nan 8.310 nan 0.000 0.466 318 H N -0.781 118.211 119.070 -0.131 0.000 2.782 318 H HA 0.869 5.422 4.556 -0.004 0.000 0.347 318 H C -0.220 174.865 175.328 -0.405 0.000 1.038 318 H CA -0.753 55.150 56.048 -0.241 0.000 1.255 318 H CB 1.376 31.041 29.762 -0.161 0.000 1.623 318 H HN 1.018 nan 8.280 nan 0.000 0.525 319 G N 0.796 109.133 108.800 -0.772 0.000 2.695 319 G HA2 0.766 4.724 3.960 -0.004 0.000 0.290 319 G HA3 0.766 4.724 3.960 -0.004 0.000 0.290 319 G C -1.681 172.393 174.900 -1.378 0.000 1.410 319 G CA -0.645 43.824 45.100 -1.051 0.000 0.844 319 G HN 1.022 nan 8.290 nan 0.000 0.478 320 A N -0.434 121.824 122.820 -0.937 0.000 2.609 320 A HA 0.954 5.271 4.320 -0.004 0.000 0.291 320 A C -0.333 177.205 177.584 -0.076 0.000 1.096 320 A CA 0.060 51.794 52.037 -0.505 0.000 0.684 320 A CB 1.557 20.435 19.000 -0.203 0.000 1.282 320 A HN 2.135 nan 8.150 nan 0.000 0.412 321 S N -0.326 115.465 115.700 0.153 0.000 2.549 321 S HA 0.874 5.342 4.470 -0.004 0.000 0.280 321 S C -0.615 173.992 174.600 0.013 0.000 1.109 321 S CA -0.242 58.045 58.200 0.144 0.000 0.905 321 S CB 1.614 64.945 63.200 0.217 0.000 1.081 321 S HN 1.993 nan 8.310 nan 0.000 0.477 322 S N 0.513 116.199 115.700 -0.024 0.000 2.536 322 S HA 0.605 5.072 4.470 -0.004 0.000 0.271 322 S C -1.356 173.271 174.600 0.045 0.000 1.134 322 S CA -0.503 57.673 58.200 -0.039 0.000 0.897 322 S CB 1.037 64.242 63.200 0.009 0.000 1.094 322 S HN 0.702 nan 8.310 nan 0.000 0.473 323 Y N 2.327 122.620 120.300 -0.012 0.000 2.458 323 Y HA 0.272 4.820 4.550 -0.004 0.000 0.256 323 Y C 2.050 178.040 175.900 0.150 0.000 1.159 323 Y CA 0.277 58.430 58.100 0.089 0.000 1.261 323 Y CB 0.420 39.007 38.460 0.212 0.000 1.119 323 Y HN 0.758 nan 8.280 nan 0.000 0.524 324 S N -1.996 113.840 115.700 0.226 0.000 2.629 324 S HA 0.211 4.679 4.470 -0.004 0.000 0.236 324 S C 0.452 175.125 174.600 0.122 0.000 1.010 324 S CA -0.128 58.192 58.200 0.200 0.000 0.981 324 S CB -0.295 63.016 63.200 0.184 0.000 0.919 324 S HN 0.147 nan 8.310 nan 0.000 0.514 325 T N -0.136 114.478 114.554 0.100 0.000 2.907 325 T HA 0.618 4.966 4.350 -0.004 0.000 0.292 325 T C -0.088 174.647 174.700 0.059 0.000 1.043 325 T CA -0.628 61.512 62.100 0.067 0.000 1.003 325 T CB 1.259 70.156 68.868 0.048 0.000 1.084 325 T HN 0.107 nan 8.240 nan 0.000 0.483 326 T N 1.776 116.354 114.554 0.040 0.000 2.734 326 T HA 0.210 4.558 4.350 -0.004 0.000 0.314 326 T C 0.465 175.175 174.700 0.016 0.000 1.057 326 T CA -0.548 61.569 62.100 0.028 0.000 1.047 326 T CB -0.245 68.634 68.868 0.018 0.000 0.991 326 T HN 0.806 nan 8.240 nan 0.000 0.540 327 T N 3.179 117.735 114.554 0.002 0.000 2.656 327 T HA 0.123 4.471 4.350 -0.004 0.000 0.258 327 T C 0.137 174.820 174.700 -0.029 0.000 1.020 327 T CA 0.444 62.531 62.100 -0.021 0.000 1.191 327 T CB -0.568 68.279 68.868 -0.036 0.000 1.004 327 T HN 0.670 nan 8.240 nan 0.000 0.498 328 T N 2.789 117.322 114.554 -0.035 0.000 2.971 328 T HA 0.524 4.872 4.350 -0.004 0.000 0.304 328 T C -0.401 174.258 174.700 -0.070 0.000 1.038 328 T CA -0.743 61.332 62.100 -0.041 0.000 1.007 328 T CB 1.794 70.654 68.868 -0.013 0.000 1.055 328 T HN 0.424 nan 8.240 nan 0.000 0.451 329 S N 2.800 118.431 115.700 -0.115 0.000 2.385 329 S HA 0.494 4.962 4.470 -0.004 0.000 0.191 329 S C -0.911 173.529 174.600 -0.266 0.000 1.196 329 S CA -0.723 57.350 58.200 -0.211 0.000 1.178 329 S CB 0.148 63.183 63.200 -0.276 0.000 1.258 329 S HN 0.694 nan 8.310 nan 0.000 0.430 330 R N 3.459 123.854 120.500 -0.175 0.000 2.538 330 R HA 0.642 4.979 4.340 -0.004 0.000 0.292 330 R C -1.896 174.491 176.300 0.144 0.000 1.008 330 R CA -0.436 55.602 56.100 -0.105 0.000 0.896 330 R CB 0.725 31.005 30.300 -0.033 0.000 1.187 330 R HN 0.362 nan 8.270 nan 0.000 0.440 331 F N 1.018 120.940 119.950 -0.046 0.000 2.532 331 F HA 0.543 5.068 4.527 -0.003 0.000 0.321 331 F C 0.143 175.900 175.800 -0.072 0.000 1.089 331 F CA -1.134 56.826 58.000 -0.067 0.000 0.926 331 F CB 2.325 41.294 39.000 -0.052 0.000 1.168 331 F HN 0.372 nan 8.300 nan 0.000 0.459 332 S N 1.722 117.475 115.700 0.088 0.000 2.557 332 S HA 0.781 5.249 4.470 -0.004 0.000 0.291 332 S C -1.715 172.859 174.600 -0.044 0.000 1.116 332 S CA -0.428 57.778 58.200 0.010 0.000 0.992 332 S CB 1.238 64.424 63.200 -0.024 0.000 1.028 332 S HN 0.319 nan 8.310 nan 0.000 0.484 333 V N 5.883 125.776 119.914 -0.035 0.000 2.380 333 V HA 0.425 4.543 4.120 -0.004 0.000 0.286 333 V C -0.431 175.632 176.094 -0.051 0.000 1.015 333 V CA -0.634 61.625 62.300 -0.068 0.000 0.834 333 V CB 1.329 33.108 31.823 -0.073 0.000 1.009 333 V HN 0.876 nan 8.190 nan 0.000 0.428 334 Q N 2.700 122.468 119.800 -0.054 0.000 2.274 334 Q HA 0.643 4.981 4.340 -0.004 0.000 0.256 334 Q C 0.445 176.419 176.000 -0.044 0.000 0.927 334 Q CA -0.129 55.652 55.803 -0.037 0.000 0.939 334 Q CB 2.221 30.945 28.738 -0.024 0.000 1.201 334 Q HN 0.884 nan 8.270 nan 0.000 0.426 335 G N 0.927 109.705 108.800 -0.035 0.000 3.013 335 G HA2 0.247 4.204 3.960 -0.004 0.000 0.278 335 G HA3 0.247 4.204 3.960 -0.004 0.000 0.278 335 G C -0.268 174.617 174.900 -0.026 0.000 1.353 335 G CA -0.679 44.399 45.100 -0.037 0.000 1.043 335 G HN 0.722 nan 8.290 nan 0.000 0.523 336 D N -1.554 118.832 120.400 -0.024 0.000 2.340 336 D HA 0.018 4.656 4.640 -0.004 0.000 0.220 336 D C 1.247 177.537 176.300 -0.016 0.000 1.039 336 D CA 0.335 54.325 54.000 -0.018 0.000 0.866 336 D CB 0.685 41.475 40.800 -0.017 0.000 0.913 336 D HN 0.474 nan 8.370 nan 0.000 0.523 337 K N -0.408 119.981 120.400 -0.018 0.000 2.403 337 K HA 0.447 4.765 4.320 -0.004 0.000 0.199 337 K C -0.010 176.581 176.600 -0.014 0.000 1.199 337 K CA 0.341 56.618 56.287 -0.017 0.000 0.924 337 K CB 0.843 33.331 32.500 -0.021 0.000 1.137 337 K HN 0.090 nan 8.250 nan 0.000 0.510 338 A N 0.145 122.956 122.820 -0.015 0.000 2.599 338 A HA 0.595 4.913 4.320 -0.004 0.000 0.290 338 A C -1.716 175.862 177.584 -0.010 0.000 1.101 338 A CA -0.685 51.346 52.037 -0.009 0.000 0.674 338 A CB 1.860 20.852 19.000 -0.012 0.000 1.277 338 A HN -0.081 nan 8.150 nan 0.000 0.419 339 V N 0.827 120.739 119.914 -0.003 0.000 2.588 339 V HA 0.577 4.695 4.120 -0.004 0.000 0.304 339 V C -0.882 175.212 176.094 0.000 0.000 1.042 339 V CA -0.472 61.825 62.300 -0.005 0.000 0.877 339 V CB 1.428 33.250 31.823 -0.001 0.000 0.996 339 V HN 0.925 nan 8.190 nan 0.000 0.425 340 L N 5.869 127.091 121.223 -0.002 0.000 2.295 340 L HA 0.746 5.084 4.340 -0.004 0.000 0.285 340 L C -0.956 175.925 176.870 0.018 0.000 1.035 340 L CA -0.192 54.654 54.840 0.010 0.000 0.806 340 L CB 1.378 43.443 42.059 0.011 0.000 1.214 340 L HN 0.632 nan 8.230 nan 0.000 0.426 341 L N 6.096 127.332 121.223 0.021 0.000 2.343 341 L HA 0.597 4.934 4.340 -0.004 0.000 0.278 341 L C -1.076 175.807 176.870 0.021 0.000 0.996 341 L CA -0.257 54.596 54.840 0.023 0.000 0.831 341 L CB 1.422 43.488 42.059 0.011 0.000 1.232 341 L HN 0.698 nan 8.230 nan 0.000 0.413 342 M N 4.972 124.591 119.600 0.030 0.000 2.066 342 M HA 0.430 4.908 4.480 -0.004 0.000 0.340 342 M C -1.158 175.094 176.300 -0.080 0.000 1.053 342 M CA -0.227 55.067 55.300 -0.010 0.000 0.983 342 M CB 1.127 33.740 32.600 0.021 0.000 1.520 342 M HN 0.509 nan 8.290 nan 0.000 0.428 343 D N 5.156 125.512 120.400 -0.073 0.000 2.369 343 D HA 0.340 4.978 4.640 -0.004 0.000 0.212 343 D C -2.859 173.404 176.300 -0.062 0.000 1.326 343 D CA -1.068 52.879 54.000 -0.087 0.000 0.933 343 D CB 1.981 42.747 40.800 -0.056 0.000 1.516 343 D HN 0.137 nan 8.370 nan 0.000 0.557 344 P HA 0.316 nan 4.420 nan 0.000 0.268 344 P C -0.154 177.043 177.300 -0.172 0.000 1.205 344 P CA -0.185 62.841 63.100 -0.124 0.000 0.771 344 P CB 1.344 32.989 31.700 -0.092 0.000 0.858 345 A N 2.310 124.941 122.820 -0.315 0.000 1.920 345 A HA 0.061 4.378 4.320 -0.004 0.000 0.209 345 A C 1.242 178.618 177.584 -0.346 0.000 1.229 345 A CA 1.508 53.271 52.037 -0.456 0.000 0.671 345 A CB -0.764 17.556 19.000 -1.133 0.000 0.886 345 A HN 0.537 nan 8.150 nan 0.000 0.461 346 T N -2.333 112.000 114.554 -0.368 0.000 3.448 346 T HA 0.509 4.856 4.350 -0.004 0.000 0.271 346 T C 0.580 175.146 174.700 -0.223 0.000 1.002 346 T CA 0.281 62.254 62.100 -0.211 0.000 0.995 346 T CB -0.008 68.737 68.868 -0.205 0.000 1.153 346 T HN 0.483 nan 8.240 nan 0.000 0.510 347 G N 0.127 108.822 108.800 -0.174 0.000 2.634 347 G HA2 0.385 4.343 3.960 -0.004 0.000 0.255 347 G HA3 0.385 4.343 3.960 -0.004 0.000 0.255 347 G C 0.214 175.086 174.900 -0.046 0.000 1.205 347 G CA -0.515 44.483 45.100 -0.169 0.000 0.884 347 G HN 0.247 nan 8.290 nan 0.000 0.549 348 Y N -0.516 119.652 120.300 -0.220 0.000 2.314 348 Y HA 0.109 4.657 4.550 -0.004 0.000 0.293 348 Y C 0.547 176.156 175.900 -0.485 0.000 1.129 348 Y CA 0.165 58.060 58.100 -0.341 0.000 1.201 348 Y CB -0.436 37.615 38.460 -0.682 0.000 0.999 348 Y HN 0.434 nan 8.280 nan 0.000 0.541 349 Y N -2.698 117.775 120.300 0.288 0.000 2.715 349 Y HA 0.383 4.931 4.550 -0.002 0.000 0.331 349 Y C 0.481 176.434 175.900 0.087 0.000 1.197 349 Y CA -2.344 55.862 58.100 0.177 0.000 1.079 349 Y CB 0.263 38.823 38.460 0.167 0.000 1.298 349 Y HN -0.333 nan 8.280 nan 0.000 0.477 350 Q N -0.397 119.548 119.800 0.243 0.000 2.461 350 Q HA -0.262 4.076 4.340 -0.004 0.000 0.273 350 Q C -0.952 175.085 176.000 0.061 0.000 1.163 350 Q CA 0.627 56.504 55.803 0.123 0.000 0.929 350 Q CB -1.736 27.070 28.738 0.114 0.000 1.334 350 Q HN 0.932 nan 8.270 nan 0.000 0.499 351 N N 0.070 118.800 118.700 0.050 0.000 2.416 351 N HA 0.334 5.072 4.740 -0.004 0.000 0.246 351 N C -0.168 175.347 175.510 0.008 0.000 1.260 351 N CA -0.049 53.006 53.050 0.008 0.000 0.897 351 N CB 0.396 38.887 38.487 0.006 0.000 1.110 351 N HN 0.166 nan 8.380 nan 0.000 0.439 352 L N 2.842 124.060 121.223 -0.009 0.000 2.543 352 L HA 0.533 4.870 4.340 -0.004 0.000 0.265 352 L C -1.267 175.600 176.870 -0.005 0.000 0.945 352 L CA -0.526 54.313 54.840 -0.002 0.000 0.869 352 L CB 1.364 43.421 42.059 -0.004 0.000 1.294 352 L HN 0.495 nan 8.230 nan 0.000 0.405 353 I N 0.821 121.396 120.570 0.007 0.000 2.740 353 I HA 0.910 5.078 4.170 -0.004 0.000 0.303 353 I C -0.804 175.322 176.117 0.014 0.000 1.044 353 I CA -0.560 60.747 61.300 0.013 0.000 1.064 353 I CB 2.280 40.294 38.000 0.024 0.000 1.249 353 I HN 0.623 nan 8.210 nan 0.000 0.433 354 S N 3.464 119.174 115.700 0.016 0.000 2.572 354 S HA 0.593 5.060 4.470 -0.004 0.000 0.274 354 S C -1.157 173.454 174.600 0.018 0.000 1.150 354 S CA -0.470 57.740 58.200 0.017 0.000 0.944 354 S CB 1.780 64.989 63.200 0.015 0.000 1.071 354 S HN 0.542 nan 8.310 nan 0.000 0.479 355 V N 5.738 125.664 119.914 0.019 0.000 2.364 355 V HA 0.450 4.567 4.120 -0.004 0.000 0.272 355 V C -0.182 175.928 176.094 0.025 0.000 1.036 355 V CA -0.345 61.965 62.300 0.016 0.000 0.880 355 V CB 1.158 32.986 31.823 0.008 0.000 0.991 355 V HN 0.853 nan 8.190 nan 0.000 0.460 356 Q N 3.209 123.024 119.800 0.025 0.000 2.316 356 Q HA 0.724 5.062 4.340 -0.004 0.000 0.264 356 Q C -0.239 175.785 176.000 0.040 0.000 0.987 356 Q CA -0.598 55.228 55.803 0.038 0.000 0.852 356 Q CB 2.512 31.267 28.738 0.028 0.000 1.287 356 Q HN 0.890 nan 8.270 nan 0.000 0.448 357 T N -1.617 112.980 114.554 0.071 0.000 2.883 357 T HA 0.534 4.882 4.350 -0.004 0.000 0.296 357 T C -2.809 171.959 174.700 0.113 0.000 1.117 357 T CA -2.517 59.628 62.100 0.076 0.000 1.006 357 T CB 1.339 70.244 68.868 0.061 0.000 1.191 357 T HN 0.161 nan 8.240 nan 0.000 0.508 358 P HA 0.293 nan 4.420 nan 0.000 0.258 358 P C 1.119 178.470 177.300 0.085 0.000 1.187 358 P CA 1.517 64.657 63.100 0.067 0.000 0.767 358 P CB -0.129 31.600 31.700 0.049 0.000 0.770 359 G N 1.917 110.702 108.800 -0.026 0.000 2.176 359 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.253 359 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.253 359 G C -0.099 174.484 174.900 -0.529 0.000 0.979 359 G CA -0.186 44.775 45.100 -0.232 0.000 0.641 359 G HN 0.678 nan 8.290 nan 0.000 0.530 360 H N -0.732 118.337 119.070 -0.001 0.000 2.961 360 H HA 0.753 5.306 4.556 -0.004 0.000 0.371 360 H C -0.093 175.235 175.328 0.000 0.000 1.190 360 H CA 0.014 56.063 56.048 0.000 0.000 1.138 360 H CB 2.150 31.912 29.762 0.000 0.000 1.816 360 H HN 0.890 nan 8.280 nan 0.000 0.551 361 A N 2.391 125.281 122.820 0.118 0.000 2.768 361 A HA 0.317 4.634 4.320 -0.004 0.000 0.299 361 A C -1.196 176.424 177.584 0.060 0.000 1.171 361 A CA -0.917 51.160 52.037 0.066 0.000 0.759 361 A CB 0.118 19.138 19.000 0.033 0.000 1.267 361 A HN 0.638 nan 8.150 nan 0.000 0.421 362 N N 2.663 121.396 118.700 0.056 0.000 2.469 362 N HA 0.215 4.953 4.740 -0.004 0.000 0.239 362 N C -0.407 175.119 175.510 0.027 0.000 1.053 362 N CA 0.107 53.182 53.050 0.040 0.000 0.937 362 N CB 1.087 39.592 38.487 0.031 0.000 1.163 362 N HN 0.726 nan 8.380 nan 0.000 0.509 363 Q N 0.618 120.433 119.800 0.025 0.000 2.230 363 Q HA 0.518 4.855 4.340 -0.004 0.000 0.248 363 Q C -0.436 175.575 176.000 0.018 0.000 0.915 363 Q CA -0.331 55.484 55.803 0.019 0.000 0.900 363 Q CB 1.400 30.147 28.738 0.015 0.000 1.229 363 Q HN 0.337 nan 8.270 nan 0.000 0.439 364 S N 2.708 118.418 115.700 0.017 0.000 2.541 364 S HA 0.766 5.234 4.470 -0.004 0.000 0.280 364 S C -0.715 173.895 174.600 0.017 0.000 1.112 364 S CA -0.798 57.412 58.200 0.018 0.000 0.925 364 S CB 1.445 64.656 63.200 0.019 0.000 1.067 364 S HN 0.629 nan 8.310 nan 0.000 0.479 365 M N 0.457 120.068 119.600 0.018 0.000 3.008 365 M HA 0.596 5.074 4.480 -0.004 0.000 0.271 365 M C -1.793 174.520 176.300 0.022 0.000 1.265 365 M CA -0.920 54.392 55.300 0.019 0.000 0.817 365 M CB 0.590 33.198 32.600 0.014 0.000 1.638 365 M HN 0.397 nan 8.290 nan 0.000 0.479 366 M N 1.989 121.605 119.600 0.027 0.000 2.245 366 M HA 0.386 4.863 4.480 -0.004 0.000 0.344 366 M C -2.086 174.222 176.300 0.014 0.000 1.170 366 M CA -1.231 54.086 55.300 0.029 0.000 1.135 366 M CB -0.945 31.680 32.600 0.042 0.000 1.574 366 M HN 0.448 nan 8.290 nan 0.000 0.452 367 P HA -0.010 nan 4.420 nan 0.000 0.271 367 P C 0.537 177.812 177.300 -0.041 0.000 1.238 367 P CA -0.119 62.987 63.100 0.009 0.000 0.794 367 P CB 0.364 32.092 31.700 0.046 0.000 0.959 368 Q N -0.127 119.605 119.800 -0.114 0.000 2.408 368 Q HA 0.059 4.396 4.340 -0.004 0.000 0.205 368 Q C 0.512 176.218 176.000 -0.490 0.000 0.919 368 Q CA 1.450 57.059 55.803 -0.324 0.000 0.932 368 Q CB -0.115 28.338 28.738 -0.475 0.000 1.058 368 Q HN 0.421 nan 8.270 nan 0.000 0.517 369 F N 1.134 121.100 119.950 0.027 0.000 2.658 369 F HA 0.360 4.884 4.527 -0.005 0.000 0.293 369 F C 1.181 177.000 175.800 0.032 0.000 0.986 369 F CA -0.689 57.328 58.000 0.028 0.000 1.182 369 F CB 0.544 39.561 39.000 0.027 0.000 0.965 369 F HN -0.033 nan 8.300 nan 0.000 0.659 370 I N -1.260 119.431 120.570 0.202 0.000 2.793 370 I HA 0.510 4.678 4.170 -0.004 0.000 0.313 370 I C -0.319 175.851 176.117 0.088 0.000 0.998 370 I CA -0.847 60.532 61.300 0.131 0.000 1.140 370 I CB 2.179 40.244 38.000 0.110 0.000 1.327 370 I HN 0.027 nan 8.210 nan 0.000 0.491 371 M N 5.392 125.038 119.600 0.076 0.000 2.067 371 M HA 0.349 4.827 4.480 -0.004 0.000 0.214 371 M C -2.220 174.114 176.300 0.057 0.000 0.891 371 M CA -1.692 53.647 55.300 0.064 0.000 0.697 371 M CB 1.353 33.993 32.600 0.067 0.000 1.616 371 M HN 0.462 nan 8.290 nan 0.000 0.354 372 P HA 0.013 nan 4.420 nan 0.000 0.228 372 P C -0.083 177.243 177.300 0.043 0.000 1.151 372 P CA 0.709 63.834 63.100 0.042 0.000 0.770 372 P CB 0.224 31.946 31.700 0.037 0.000 0.786 373 A N -0.733 122.117 122.820 0.050 0.000 2.549 373 A HA 0.468 4.786 4.320 -0.004 0.000 0.297 373 A C -0.644 176.977 177.584 0.062 0.000 1.061 373 A CA -0.653 51.416 52.037 0.054 0.000 0.690 373 A CB 0.864 19.895 19.000 0.051 0.000 1.287 373 A HN -0.145 nan 8.150 nan 0.000 0.402 374 N N 1.930 120.670 118.700 0.066 0.000 2.482 374 N HA 0.060 4.797 4.740 -0.004 0.000 0.260 374 N C 0.166 175.721 175.510 0.076 0.000 1.236 374 N CA -0.054 53.038 53.050 0.071 0.000 0.938 374 N CB 0.476 39.002 38.487 0.066 0.000 1.128 374 N HN 0.860 nan 8.380 nan 0.000 0.448 375 N N 1.289 120.046 118.700 0.095 0.000 2.416 375 N HA -0.104 4.634 4.740 -0.004 0.000 0.246 375 N C 0.887 176.419 175.510 0.038 0.000 1.260 375 N CA -0.018 53.095 53.050 0.105 0.000 0.897 375 N CB 0.638 39.255 38.487 0.215 0.000 1.110 375 N HN 0.654 nan 8.380 nan 0.000 0.439 376 Q N 0.546 120.295 119.800 -0.087 0.000 2.152 376 Q HA -0.208 4.130 4.340 -0.004 0.000 0.206 376 Q C 1.156 177.028 176.000 -0.214 0.000 0.985 376 Q CA 1.590 57.287 55.803 -0.177 0.000 0.863 376 Q CB -0.523 28.009 28.738 -0.342 0.000 0.904 376 Q HN 0.667 nan 8.270 nan 0.000 0.422 377 F N 1.970 121.936 119.950 0.027 0.000 2.084 377 F HA -0.094 4.431 4.527 -0.003 0.000 0.296 377 F C 2.713 178.434 175.800 -0.131 0.000 1.111 377 F CA 1.335 59.302 58.000 -0.055 0.000 1.224 377 F CB -0.687 38.251 39.000 -0.102 0.000 0.991 377 F HN -0.000 nan 8.300 nan 0.000 0.471 378 S N 0.225 115.978 115.700 0.087 0.000 2.368 378 S HA -0.143 4.325 4.470 -0.004 0.000 0.224 378 S C 2.352 176.922 174.600 -0.050 0.000 1.029 378 S CA 0.979 59.162 58.200 -0.029 0.000 0.988 378 S CB -0.812 62.403 63.200 0.025 0.000 0.838 378 S HN 0.359 nan 8.310 nan 0.000 0.462 379 A N 1.423 124.234 122.820 -0.014 0.000 1.902 379 A HA -0.207 4.111 4.320 -0.004 0.000 0.217 379 A C 2.133 179.616 177.584 -0.169 0.000 1.181 379 A CA 1.728 53.754 52.037 -0.018 0.000 0.623 379 A CB -0.731 18.306 19.000 0.062 0.000 0.818 379 A HN 0.553 nan 8.150 nan 0.000 0.443 380 Q N -0.385 119.262 119.800 -0.256 0.000 2.050 380 Q HA -0.158 4.180 4.340 -0.004 0.000 0.202 380 Q C 2.047 177.846 176.000 -0.336 0.000 0.980 380 Q CA 1.618 57.113 55.803 -0.513 0.000 0.840 380 Q CB -0.237 28.347 28.738 -0.257 0.000 0.898 380 Q HN 0.697 nan 8.270 nan 0.000 0.424 381 L N 0.688 121.763 121.223 -0.248 0.000 2.017 381 L HA -0.220 4.118 4.340 -0.004 0.000 0.208 381 L C 2.127 178.972 176.870 -0.041 0.000 1.073 381 L CA 1.328 56.022 54.840 -0.243 0.000 0.745 381 L CB -0.457 41.291 42.059 -0.517 0.000 0.894 381 L HN 0.205 nan 8.230 nan 0.000 0.432 382 D N -1.447 118.924 120.400 -0.048 0.000 2.219 382 D HA -0.198 4.440 4.640 -0.004 0.000 0.205 382 D C 2.039 178.285 176.300 -0.090 0.000 0.970 382 D CA 0.857 54.862 54.000 0.009 0.000 0.851 382 D CB -0.214 40.636 40.800 0.082 0.000 0.943 382 D HN 0.346 nan 8.370 nan 0.000 0.488 383 H N 0.369 119.306 119.070 -0.221 0.000 2.352 383 H HA -0.122 4.432 4.556 -0.004 0.000 0.299 383 H C 2.119 177.295 175.328 -0.253 0.000 1.097 383 H CA 0.922 56.821 56.048 -0.249 0.000 1.311 383 H CB -0.056 29.439 29.762 -0.445 0.000 1.377 383 H HN 0.117 nan 8.280 nan 0.000 0.504 384 L N 0.984 122.092 121.223 -0.192 0.000 2.072 384 L HA -0.005 4.333 4.340 -0.004 0.000 0.205 384 L C 2.720 179.175 176.870 -0.692 0.000 1.079 384 L CA 1.934 56.600 54.840 -0.291 0.000 0.752 384 L CB -1.147 40.852 42.059 -0.101 0.000 0.906 384 L HN 0.258 nan 8.230 nan 0.000 0.436 385 A N -0.281 122.024 122.820 -0.858 0.000 1.859 385 A HA -0.284 4.034 4.320 -0.004 0.000 0.217 385 A C 2.150 179.299 177.584 -0.726 0.000 1.198 385 A CA 2.152 53.414 52.037 -1.290 0.000 0.629 385 A CB -0.883 17.774 19.000 -0.572 0.000 0.830 385 A HN 0.615 nan 8.150 nan 0.000 0.446 386 E N -0.322 119.580 120.200 -0.497 0.000 2.118 386 E HA -0.104 4.244 4.350 -0.004 0.000 0.195 386 E C 2.261 178.631 176.600 -0.384 0.000 0.992 386 E CA 0.982 57.129 56.400 -0.421 0.000 0.804 386 E CB -0.327 29.160 29.700 -0.355 0.000 0.741 386 E HN 0.633 nan 8.360 nan 0.000 0.458 387 A N 0.869 123.424 122.820 -0.442 0.000 1.902 387 A HA -0.149 4.169 4.320 -0.004 0.000 0.217 387 A C 2.493 179.906 177.584 -0.285 0.000 1.181 387 A CA 1.227 53.053 52.037 -0.351 0.000 0.623 387 A CB -0.582 18.209 19.000 -0.348 0.000 0.818 387 A HN 0.123 nan 8.150 nan 0.000 0.443 388 V N 0.182 119.873 119.914 -0.372 0.000 2.270 388 V HA -0.237 3.881 4.120 -0.004 0.000 0.245 388 V C 2.429 178.427 176.094 -0.159 0.000 1.043 388 V CA 1.908 64.034 62.300 -0.289 0.000 1.014 388 V CB -0.693 30.905 31.823 -0.375 0.000 0.645 388 V HN 0.566 nan 8.190 nan 0.000 0.447 389 I N 0.705 121.160 120.570 -0.192 0.000 2.163 389 I HA -0.299 3.869 4.170 -0.004 0.000 0.243 389 I C 1.799 177.853 176.117 -0.106 0.000 1.085 389 I CA 2.164 63.393 61.300 -0.119 0.000 1.347 389 I CB -0.499 37.401 38.000 -0.167 0.000 1.044 389 I HN 0.417 nan 8.210 nan 0.000 0.408 390 N N 0.786 119.401 118.700 -0.143 0.000 2.383 390 N HA -0.042 4.695 4.740 -0.004 0.000 0.192 390 N C -0.057 175.402 175.510 -0.085 0.000 1.141 390 N CA -0.055 52.929 53.050 -0.109 0.000 0.851 390 N CB 0.084 38.494 38.487 -0.128 0.000 0.976 390 N HN 0.268 nan 8.380 nan 0.000 0.465 391 N N 1.468 120.119 118.700 -0.083 0.000 2.681 391 N HA -0.170 4.567 4.740 -0.004 0.000 0.259 391 N C -1.576 173.899 175.510 -0.059 0.000 1.066 391 N CA 0.817 53.834 53.050 -0.056 0.000 0.717 391 N CB -0.577 37.891 38.487 -0.031 0.000 0.885 391 N HN 0.045 nan 8.380 nan 0.000 0.547 392 K N 0.456 120.806 120.400 -0.084 0.000 2.482 392 K HA 0.633 4.950 4.320 -0.004 0.000 0.257 392 K C -2.601 173.962 176.600 -0.063 0.000 0.969 392 K CA -1.651 54.593 56.287 -0.072 0.000 0.842 392 K CB 1.446 33.890 32.500 -0.093 0.000 1.359 392 K HN 0.106 nan 8.250 nan 0.000 0.441 393 P HA 0.165 nan 4.420 nan 0.000 0.276 393 P C -0.140 177.185 177.300 0.041 0.000 1.244 393 P CA -0.554 62.550 63.100 0.008 0.000 0.801 393 P CB 0.732 32.443 31.700 0.018 0.000 1.006 394 V N -0.294 119.683 119.914 0.106 0.000 2.743 394 V HA 0.367 4.485 4.120 -0.004 0.000 0.301 394 V C 1.932 178.216 176.094 0.318 0.000 1.057 394 V CA -0.591 61.876 62.300 0.279 0.000 1.006 394 V CB 0.925 32.907 31.823 0.264 0.000 1.024 394 V HN 0.586 nan 8.190 nan 0.000 0.473 395 R N 1.512 122.295 120.500 0.472 0.000 2.115 395 R HA 0.004 4.342 4.340 -0.004 0.000 0.230 395 R C 0.753 177.168 176.300 0.192 0.000 1.111 395 R CA 1.455 57.671 56.100 0.194 0.000 0.976 395 R CB 0.012 30.325 30.300 0.022 0.000 0.870 395 R HN 0.824 nan 8.270 nan 0.000 0.445 396 S N 2.753 118.641 115.700 0.313 0.000 2.217 396 S HA 0.317 4.785 4.470 -0.004 0.000 0.168 396 S C -2.470 172.302 174.600 0.288 0.000 1.526 396 S CA -1.291 57.127 58.200 0.363 0.000 1.150 396 S CB 1.588 65.073 63.200 0.474 0.000 1.158 396 S HN 0.272 nan 8.310 nan 0.000 0.473 397 P HA 0.187 nan 4.420 nan 0.000 0.274 397 P C 1.185 178.604 177.300 0.199 0.000 1.256 397 P CA -0.245 62.970 63.100 0.191 0.000 0.795 397 P CB 0.596 32.386 31.700 0.150 0.000 1.038 398 G N 0.759 109.661 108.800 0.171 0.000 2.450 398 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.220 398 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.220 398 G C 1.237 176.228 174.900 0.152 0.000 1.130 398 G CA 0.701 45.897 45.100 0.160 0.000 0.760 398 G HN 0.456 nan 8.290 nan 0.000 0.557 399 E N 0.156 120.453 120.200 0.163 0.000 2.153 399 E HA -0.039 4.309 4.350 -0.004 0.000 0.194 399 E C 2.249 178.978 176.600 0.215 0.000 0.988 399 E CA 1.196 57.716 56.400 0.201 0.000 0.811 399 E CB -0.115 29.738 29.700 0.255 0.000 0.746 399 E HN 0.558 nan 8.360 nan 0.000 0.466 400 E N 0.104 120.449 120.200 0.241 0.000 2.047 400 E HA -0.088 4.259 4.350 -0.004 0.000 0.191 400 E C 2.121 178.808 176.600 0.145 0.000 0.987 400 E CA 1.619 58.138 56.400 0.198 0.000 0.799 400 E CB -0.781 29.062 29.700 0.238 0.000 0.752 400 E HN 0.205 nan 8.360 nan 0.000 0.449 401 G N 0.731 109.692 108.800 0.267 0.000 2.440 401 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.218 401 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.218 401 G C 1.701 176.677 174.900 0.127 0.000 1.154 401 G CA 1.076 46.350 45.100 0.290 0.000 0.767 401 G HN 0.389 nan 8.290 nan 0.000 0.552 402 M N -0.065 119.575 119.600 0.068 0.000 2.175 402 M HA -0.062 4.416 4.480 -0.004 0.000 0.264 402 M C 2.606 178.858 176.300 -0.080 0.000 1.063 402 M CA 2.090 57.389 55.300 -0.001 0.000 1.119 402 M CB -0.070 32.529 32.600 -0.001 0.000 1.377 402 M HN 0.325 nan 8.290 nan 0.000 0.415 403 Q N 0.915 120.610 119.800 -0.175 0.000 2.061 403 Q HA -0.236 4.101 4.340 -0.004 0.000 0.204 403 Q C 1.380 177.317 176.000 -0.104 0.000 0.984 403 Q CA 2.537 58.165 55.803 -0.291 0.000 0.846 403 Q CB -0.413 27.829 28.738 -0.826 0.000 0.902 403 Q HN 0.524 nan 8.270 nan 0.000 0.421 404 D N -0.851 119.508 120.400 -0.068 0.000 2.117 404 D HA -0.128 4.509 4.640 -0.004 0.000 0.197 404 D C 1.905 178.178 176.300 -0.045 0.000 0.987 404 D CA 1.465 55.444 54.000 -0.036 0.000 0.829 404 D CB -0.145 40.679 40.800 0.040 0.000 0.961 404 D HN 0.201 nan 8.370 nan 0.000 0.460 405 V N 1.087 120.988 119.914 -0.023 0.000 2.343 405 V HA -0.230 3.888 4.120 -0.004 0.000 0.247 405 V C 2.486 178.551 176.094 -0.048 0.000 1.051 405 V CA 1.543 63.824 62.300 -0.032 0.000 1.036 405 V CB -0.341 31.477 31.823 -0.007 0.000 0.654 405 V HN 0.150 nan 8.190 nan 0.000 0.451 406 R N -0.385 120.080 120.500 -0.059 0.000 2.081 406 R HA -0.090 4.248 4.340 -0.004 0.000 0.235 406 R C 2.309 178.676 176.300 0.112 0.000 1.131 406 R CA 1.393 57.448 56.100 -0.076 0.000 0.960 406 R CB -0.434 29.686 30.300 -0.302 0.000 0.856 406 R HN 0.414 nan 8.270 nan 0.000 0.436 407 L N 0.422 121.733 121.223 0.147 0.000 2.056 407 L HA -0.160 4.177 4.340 -0.004 0.000 0.207 407 L C 2.405 179.204 176.870 -0.117 0.000 1.078 407 L CA 1.181 56.068 54.840 0.078 0.000 0.749 407 L CB -0.347 41.696 42.059 -0.028 0.000 0.901 407 L HN 0.198 nan 8.230 nan 0.000 0.433 408 I N -0.660 119.788 120.570 -0.205 0.000 2.286 408 I HA -0.293 3.875 4.170 -0.004 0.000 0.248 408 I C 2.591 178.476 176.117 -0.386 0.000 1.115 408 I CA 0.977 62.027 61.300 -0.416 0.000 1.392 408 I CB -0.119 37.646 38.000 -0.392 0.000 1.065 408 I HN 0.297 nan 8.210 nan 0.000 0.418 409 Q N 0.755 120.480 119.800 -0.125 0.000 2.084 409 Q HA -0.120 4.218 4.340 -0.004 0.000 0.202 409 Q C 2.270 178.296 176.000 0.044 0.000 0.978 409 Q CA 2.049 57.864 55.803 0.020 0.000 0.844 409 Q CB -0.330 28.428 28.738 0.033 0.000 0.898 409 Q HN 0.526 nan 8.270 nan 0.000 0.426 410 A N -0.108 122.739 122.820 0.045 0.000 1.898 410 A HA -0.140 4.178 4.320 -0.004 0.000 0.216 410 A C 2.054 179.647 177.584 0.015 0.000 1.181 410 A CA 1.254 53.338 52.037 0.078 0.000 0.620 410 A CB -0.654 18.432 19.000 0.143 0.000 0.819 410 A HN 0.416 nan 8.150 nan 0.000 0.442 411 I N -1.747 118.769 120.570 -0.090 0.000 2.226 411 I HA -0.255 3.913 4.170 -0.004 0.000 0.245 411 I C 2.313 178.441 176.117 0.018 0.000 1.100 411 I CA 1.230 62.469 61.300 -0.101 0.000 1.374 411 I CB -0.407 37.411 38.000 -0.302 0.000 1.057 411 I HN 0.340 nan 8.210 nan 0.000 0.413 412 Y N 0.895 121.185 120.300 -0.018 0.000 2.224 412 Y HA -0.247 4.301 4.550 -0.004 0.000 0.289 412 Y C 2.612 178.521 175.900 0.015 0.000 1.146 412 Y CA 1.231 59.327 58.100 -0.006 0.000 1.182 412 Y CB -0.810 37.640 38.460 -0.016 0.000 0.983 412 Y HN 0.276 nan 8.280 nan 0.000 0.524 413 E N -0.036 120.274 120.200 0.184 0.000 2.077 413 E HA -0.193 4.155 4.350 -0.004 0.000 0.193 413 E C 2.331 178.992 176.600 0.101 0.000 0.989 413 E CA 1.036 57.507 56.400 0.119 0.000 0.800 413 E CB -0.116 29.641 29.700 0.096 0.000 0.746 413 E HN 0.360 nan 8.360 nan 0.000 0.452 414 A N 1.276 124.154 122.820 0.097 0.000 1.902 414 A HA -0.091 4.227 4.320 -0.004 0.000 0.217 414 A C 2.394 180.047 177.584 0.115 0.000 1.181 414 A CA 1.848 53.938 52.037 0.089 0.000 0.623 414 A CB -0.728 18.317 19.000 0.076 0.000 0.818 414 A HN 0.415 nan 8.150 nan 0.000 0.443 415 A N -0.549 122.356 122.820 0.143 0.000 1.930 415 A HA -0.103 4.215 4.320 -0.004 0.000 0.217 415 A C 2.230 179.895 177.584 0.134 0.000 1.175 415 A CA 1.609 53.742 52.037 0.161 0.000 0.627 415 A CB -0.440 18.658 19.000 0.163 0.000 0.815 415 A HN 0.565 nan 8.150 nan 0.000 0.443 416 R N -0.243 120.322 120.500 0.108 0.000 2.061 416 R HA -0.128 4.210 4.340 -0.004 0.000 0.230 416 R C 2.371 178.718 176.300 0.077 0.000 1.140 416 R CA 2.273 58.419 56.100 0.077 0.000 0.940 416 R CB -0.535 29.802 30.300 0.061 0.000 0.839 416 R HN 0.608 nan 8.270 nan 0.000 0.429 417 T N -3.372 111.227 114.554 0.075 0.000 3.023 417 T HA 0.126 4.474 4.350 -0.004 0.000 0.266 417 T C 1.396 176.136 174.700 0.067 0.000 1.093 417 T CA 0.765 62.903 62.100 0.063 0.000 1.129 417 T CB 0.138 69.038 68.868 0.054 0.000 0.899 417 T HN 0.512 nan 8.240 nan 0.000 0.491 418 G N 1.638 110.489 108.800 0.085 0.000 2.148 418 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.254 418 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.254 418 G C 0.085 175.018 174.900 0.056 0.000 0.981 418 G CA 0.140 45.289 45.100 0.083 0.000 0.670 418 G HN 0.740 nan 8.290 nan 0.000 0.528 419 R N 0.239 120.770 120.500 0.052 0.000 2.873 419 R HA 0.592 4.930 4.340 -0.004 0.000 0.264 419 R C -2.547 173.774 176.300 0.034 0.000 1.026 419 R CA -1.947 54.174 56.100 0.035 0.000 1.002 419 R CB 1.931 32.249 30.300 0.030 0.000 1.174 419 R HN 0.120 nan 8.270 nan 0.000 0.488 420 P HA 0.120 nan 4.420 nan 0.000 0.275 420 P C -0.729 176.575 177.300 0.007 0.000 1.228 420 P CA -0.238 62.867 63.100 0.008 0.000 0.786 420 P CB 1.047 32.743 31.700 -0.007 0.000 0.927 421 V N 3.267 123.180 119.914 -0.003 0.000 2.448 421 V HA 0.245 4.363 4.120 -0.004 0.000 0.295 421 V C 0.595 176.664 176.094 -0.043 0.000 1.025 421 V CA -0.843 61.458 62.300 0.002 0.000 0.859 421 V CB 1.355 33.196 31.823 0.030 0.000 0.988 421 V HN 0.616 nan 8.190 nan 0.000 0.431 422 N N 2.924 121.605 118.700 -0.031 0.000 2.497 422 N HA 0.098 4.836 4.740 -0.004 0.000 0.268 422 N C 0.669 176.086 175.510 -0.155 0.000 1.171 422 N CA 0.554 53.554 53.050 -0.083 0.000 0.948 422 N CB 1.707 40.176 38.487 -0.031 0.000 1.069 422 N HN 0.876 nan 8.380 nan 0.000 0.460 423 T N -1.070 113.241 114.554 -0.405 0.000 3.170 423 T HA 0.066 4.414 4.350 -0.004 0.000 0.288 423 T C 0.199 174.224 174.700 -1.125 0.000 0.992 423 T CA -0.491 60.981 62.100 -1.047 0.000 0.909 423 T CB 0.003 68.223 68.868 -1.080 0.000 1.133 423 T HN 0.270 nan 8.240 nan 0.000 0.530 424 D N 2.320 122.426 120.400 -0.490 0.000 2.767 424 D HA 0.114 4.751 4.640 -0.004 0.000 0.231 424 D C 0.025 176.264 176.300 -0.102 0.000 1.105 424 D CA -0.716 53.106 54.000 -0.297 0.000 1.024 424 D CB -0.489 40.223 40.800 -0.146 0.000 1.123 424 D HN 0.747 nan 8.370 nan 0.000 0.470 425 W N 0.783 122.101 121.300 0.029 0.000 3.223 425 W HA 0.451 5.109 4.660 -0.004 0.000 0.389 425 W C 1.088 177.645 176.519 0.064 0.000 1.118 425 W CA -0.890 56.478 57.345 0.039 0.000 1.902 425 W CB -0.846 28.635 29.460 0.034 0.000 1.094 425 W HN 0.194 nan 8.180 nan 0.000 0.666 426 G N 1.148 110.096 108.800 0.247 0.000 2.273 426 G HA2 -0.393 3.565 3.960 -0.004 0.000 0.280 426 G HA3 -0.393 3.565 3.960 -0.004 0.000 0.280 426 G C -0.211 174.854 174.900 0.277 0.000 1.047 426 G CA 0.176 45.401 45.100 0.208 0.000 0.869 426 G HN 0.618 nan 8.290 nan 0.000 0.502 427 Y N 0.018 120.483 120.300 0.275 0.000 2.411 427 Y HA 0.473 5.021 4.550 -0.004 0.000 0.333 427 Y C 0.214 176.195 175.900 0.135 0.000 1.186 427 Y CA -0.412 57.833 58.100 0.241 0.000 1.381 427 Y CB 1.116 39.776 38.460 0.333 0.000 1.273 427 Y HN 0.234 nan 8.280 nan 0.000 0.546 428 V N 7.615 127.093 119.914 -0.728 0.000 2.444 428 V HA 0.343 4.461 4.120 -0.004 0.000 0.294 428 V C -0.491 175.040 176.094 -0.940 0.000 1.022 428 V CA -1.076 60.863 62.300 -0.602 0.000 0.850 428 V CB 1.337 32.993 31.823 -0.279 0.000 0.992 428 V HN 0.644 nan 8.190 nan 0.000 0.426 429 R N 3.377 123.479 120.500 -0.663 0.000 2.351 429 R HA 0.258 4.596 4.340 -0.004 0.000 0.321 429 R C 0.020 176.100 176.300 -0.366 0.000 1.182 429 R CA -0.115 55.654 56.100 -0.553 0.000 1.011 429 R CB -0.074 29.741 30.300 -0.807 0.000 1.048 429 R HN 0.668 nan 8.270 nan 0.000 0.490 430 Q N 2.473 122.119 119.800 -0.257 0.000 2.271 430 Q HA 0.289 4.627 4.340 -0.004 0.000 0.273 430 Q C 0.996 176.923 176.000 -0.122 0.000 1.051 430 Q CA 1.644 57.357 55.803 -0.150 0.000 0.901 430 Q CB 0.972 29.659 28.738 -0.085 0.000 1.174 430 Q HN 0.846 nan 8.270 nan 0.000 0.385 431 G N 2.293 111.031 108.800 -0.102 0.000 2.159 431 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.256 431 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.256 431 G C 0.518 175.355 174.900 -0.105 0.000 0.977 431 G CA 0.083 45.139 45.100 -0.074 0.000 0.652 431 G HN 1.468 nan 8.290 nan 0.000 0.531 432 G N -1.837 106.857 108.800 -0.177 0.000 2.796 432 G HA2 0.120 4.077 3.960 -0.004 0.000 0.571 432 G HA3 0.120 4.077 3.960 -0.004 0.000 0.571 432 G C -0.072 174.631 174.900 -0.327 0.000 1.370 432 G CA 0.016 45.001 45.100 -0.192 0.000 0.856 432 G HN 1.215 nan 8.290 nan 0.000 0.538 433 Y N 0.000 120.246 120.300 -0.089 0.000 2.660 433 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 433 Y CA 0.000 58.006 58.100 -0.157 0.000 1.940 433 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758