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_I DATA FIRST_RESID 52 DATA SEQUENCE AATLPAGASQ VPTTPAGRPM PYAIRPMPED RRFGYAIVGL GKYALNQILP DATA SEQUENCE GFAGCQHSRI EALVSGNAEK AKIVAAEYGV DPRKIYDYSN FDKIAKDPKI DATA SEQUENCE DAVYIILPNS LHAEFAIRAF KAGKHVMCEK PMATSVADCQ RMIDAAKAAN DATA SEQUENCE KKLMIGYRCH YDPMNRAAVK LIRENQLGKL GMVTTDNSDV MDQNDPAQQW DATA SEQUENCE RLRRELAGGG SLMDIGIYGL NGTRYLLGEE PIEVRAYTYS DPNDERFVEV DATA SEQUENCE EDRIIWQMRF RSGALSHGAS SYSTTTTSRF SVQGDKAVLL MDPATGYYQN DATA SEQUENCE LISVQTPGHA NQSMMPQFIM PANNQFSAQL DHLAEAVINN KPVRSPGEEG DATA SEQUENCE MQDVRLIQAI YEAARTGRPV NTDWGYVRQG GY 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 52 A HA 0.000 nan 4.320 nan 0.000 0.244 52 A C 0.000 177.583 177.584 -0.001 0.000 1.274 52 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 52 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 53 A N 1.880 124.699 122.820 -0.001 0.000 2.524 53 A HA 0.581 4.901 4.320 0.000 0.000 0.250 53 A C 0.632 178.214 177.584 -0.002 0.000 1.078 53 A CA 1.200 53.236 52.037 -0.002 0.000 0.761 53 A CB -0.006 18.992 19.000 -0.002 0.000 1.012 53 A HN 1.762 nan 8.150 nan 0.000 0.500 54 T N 2.326 116.878 114.554 -0.002 0.000 2.932 54 T HA 0.500 4.851 4.350 0.000 0.000 0.289 54 T C -0.190 174.508 174.700 -0.004 0.000 1.039 54 T CA -0.677 61.422 62.100 -0.003 0.000 1.024 54 T CB 0.310 69.177 68.868 -0.002 0.000 1.090 54 T HN 0.470 nan 8.240 nan 0.000 0.496 55 L N 5.355 126.575 121.223 -0.005 0.000 2.485 55 L HA 0.337 4.677 4.340 0.000 0.000 0.275 55 L C -1.435 175.432 176.870 -0.006 0.000 1.207 55 L CA -1.091 53.745 54.840 -0.007 0.000 0.855 55 L CB -0.172 41.882 42.059 -0.008 0.000 1.114 55 L HN 0.590 nan 8.230 nan 0.000 0.485 56 P HA 0.103 nan 4.420 nan 0.000 0.272 56 P C 0.038 177.335 177.300 -0.005 0.000 1.230 56 P CA -0.237 62.860 63.100 -0.005 0.000 0.788 56 P CB 0.619 32.316 31.700 -0.006 0.000 0.949 57 A N 2.760 125.579 122.820 -0.002 0.000 1.884 57 A HA -0.177 4.143 4.320 0.000 0.000 0.219 57 A C 2.362 179.944 177.584 -0.003 0.000 1.197 57 A CA 2.514 54.550 52.037 -0.001 0.000 0.637 57 A CB -1.944 17.057 19.000 0.002 0.000 0.827 57 A HN 0.678 nan 8.150 nan 0.000 0.450 58 G N -0.692 108.105 108.800 -0.004 0.000 2.491 58 G HA2 -0.094 3.866 3.960 0.000 0.000 0.218 58 G HA3 -0.094 3.866 3.960 0.000 0.000 0.218 58 G C 1.798 176.691 174.900 -0.013 0.000 1.180 58 G CA 1.959 47.055 45.100 -0.007 0.000 0.774 58 G HN 0.967 nan 8.290 nan 0.000 0.562 59 A N 1.017 123.827 122.820 -0.016 0.000 1.902 59 A HA -0.012 4.309 4.320 0.000 0.000 0.217 59 A C 2.741 180.317 177.584 -0.013 0.000 1.181 59 A CA 2.647 54.673 52.037 -0.018 0.000 0.623 59 A CB -0.738 18.249 19.000 -0.020 0.000 0.818 59 A HN 0.847 nan 8.150 nan 0.000 0.443 60 S N -0.727 114.967 115.700 -0.010 0.000 2.453 60 S HA -0.144 4.326 4.470 0.000 0.000 0.231 60 S C 1.628 176.224 174.600 -0.006 0.000 1.005 60 S CA 1.201 59.397 58.200 -0.007 0.000 0.949 60 S CB -0.365 62.832 63.200 -0.005 0.000 0.774 60 S HN 0.677 nan 8.310 nan 0.000 0.510 61 Q N 0.747 120.544 119.800 -0.006 0.000 2.403 61 Q HA 0.249 4.589 4.340 0.000 0.000 0.203 61 Q C -0.413 175.584 176.000 -0.005 0.000 0.932 61 Q CA -0.102 55.699 55.803 -0.004 0.000 0.945 61 Q CB 0.312 29.049 28.738 -0.002 0.000 1.045 61 Q HN 0.400 nan 8.270 nan 0.000 0.511 62 V N 3.380 123.289 119.914 -0.008 0.000 2.521 62 V HA 0.083 4.203 4.120 0.000 0.000 0.286 62 V C -1.916 174.174 176.094 -0.007 0.000 1.034 62 V CA -1.223 61.072 62.300 -0.009 0.000 1.045 62 V CB 0.237 32.052 31.823 -0.013 0.000 0.974 62 V HN 0.139 nan 8.190 nan 0.000 0.480 63 P HA 0.169 nan 4.420 nan 0.000 0.271 63 P C 0.898 178.195 177.300 -0.005 0.000 1.218 63 P CA -0.191 62.907 63.100 -0.004 0.000 0.780 63 P CB 0.490 32.189 31.700 -0.002 0.000 0.901 64 T N -2.889 111.662 114.554 -0.005 0.000 3.100 64 T HA 0.050 4.401 4.350 0.000 0.000 0.253 64 T C 0.748 175.445 174.700 -0.004 0.000 1.118 64 T CA 0.320 62.417 62.100 -0.005 0.000 1.058 64 T CB -0.699 68.166 68.868 -0.005 0.000 0.953 64 T HN 0.537 nan 8.240 nan 0.000 0.515 65 T N -0.099 114.453 114.554 -0.003 0.000 2.948 65 T HA 0.606 4.956 4.350 0.000 0.000 0.285 65 T C -3.069 171.630 174.700 -0.002 0.000 1.019 65 T CA -2.159 59.940 62.100 -0.002 0.000 1.013 65 T CB 0.684 69.551 68.868 -0.001 0.000 1.117 65 T HN -0.153 nan 8.240 nan 0.000 0.533 66 P HA 0.459 nan 4.420 nan 0.000 0.261 66 P C -1.112 176.188 177.300 -0.000 0.000 1.203 66 P CA 0.081 63.181 63.100 -0.001 0.000 0.767 66 P CB -0.035 31.665 31.700 -0.000 0.000 0.785 67 A N 3.224 126.044 122.820 0.000 0.000 2.574 67 A HA 0.695 5.016 4.320 0.000 0.000 0.297 67 A C 0.143 177.728 177.584 0.002 0.000 1.062 67 A CA -0.423 51.615 52.037 0.001 0.000 0.686 67 A CB 1.256 20.256 19.000 0.001 0.000 1.285 67 A HN 0.529 nan 8.150 nan 0.000 0.403 68 G N 0.752 109.555 108.800 0.004 0.000 2.491 68 G HA2 0.488 4.448 3.960 0.000 0.000 0.238 68 G HA3 0.488 4.448 3.960 0.000 0.000 0.238 68 G C -0.052 174.852 174.900 0.006 0.000 1.277 68 G CA -0.207 44.897 45.100 0.006 0.000 0.851 68 G HN 0.731 nan 8.290 nan 0.000 0.573 69 R N 0.542 121.047 120.500 0.008 0.000 2.912 69 R HA 0.459 4.799 4.340 0.000 0.000 0.262 69 R C -1.858 174.452 176.300 0.016 0.000 1.057 69 R CA -1.247 54.858 56.100 0.009 0.000 0.981 69 R CB 1.386 31.689 30.300 0.004 0.000 1.201 69 R HN 0.573 nan 8.270 nan 0.000 0.484 70 P HA 0.219 nan 4.420 nan 0.000 0.275 70 P C -0.307 177.016 177.300 0.039 0.000 1.266 70 P CA -0.482 62.637 63.100 0.032 0.000 0.793 70 P CB 0.494 32.218 31.700 0.039 0.000 1.074 71 M N 1.311 120.939 119.600 0.047 0.000 2.248 71 M HA 0.146 4.626 4.480 0.000 0.000 0.345 71 M C -1.589 174.760 176.300 0.081 0.000 1.243 71 M CA -1.092 54.240 55.300 0.053 0.000 1.090 71 M CB -0.662 31.967 32.600 0.048 0.000 1.683 71 M HN 0.349 nan 8.290 nan 0.000 0.450 72 P HA 0.209 nan 4.420 nan 0.000 0.278 72 P C -0.936 176.490 177.300 0.210 0.000 1.266 72 P CA -0.457 62.716 63.100 0.121 0.000 0.807 72 P CB 0.469 32.213 31.700 0.074 0.000 1.094 73 Y N -0.124 120.180 120.300 0.007 0.000 2.597 73 Y HA 0.254 4.804 4.550 0.000 0.000 0.336 73 Y C 1.082 176.990 175.900 0.014 0.000 1.216 73 Y CA -0.364 57.742 58.100 0.010 0.000 1.463 73 Y CB -0.152 38.312 38.460 0.007 0.000 1.303 73 Y HN 0.370 nan 8.280 nan 0.000 0.576 74 A N 5.081 127.962 122.820 0.102 0.000 2.276 74 A HA 0.534 4.854 4.320 0.000 0.000 0.316 74 A C 0.481 178.107 177.584 0.070 0.000 1.229 74 A CA -0.604 51.475 52.037 0.069 0.000 0.851 74 A CB -0.379 18.638 19.000 0.029 0.000 1.165 74 A HN 0.845 nan 8.150 nan 0.000 0.513 75 I N -0.225 120.395 120.570 0.083 0.000 4.025 75 I HA 0.436 4.606 4.170 0.000 0.000 0.336 75 I C 0.281 176.442 176.117 0.073 0.000 1.390 75 I CA -0.541 60.810 61.300 0.084 0.000 1.099 75 I CB -0.153 37.909 38.000 0.103 0.000 1.049 75 I HN 0.586 nan 8.210 nan 0.000 0.394 76 R N -0.426 120.110 120.500 0.060 0.000 2.734 76 R HA 0.674 5.014 4.340 0.000 0.000 0.271 76 R C -3.318 173.007 176.300 0.041 0.000 1.021 76 R CA -1.759 54.373 56.100 0.054 0.000 0.893 76 R CB -0.801 29.535 30.300 0.059 0.000 1.244 76 R HN -0.272 nan 8.270 nan 0.000 0.464 77 P HA 0.090 nan 4.420 nan 0.000 0.261 77 P C -0.592 176.718 177.300 0.017 0.000 1.203 77 P CA 0.178 63.292 63.100 0.023 0.000 0.767 77 P CB 0.392 32.106 31.700 0.024 0.000 0.785 78 M N 5.907 125.512 119.600 0.010 0.000 2.255 78 M HA 0.296 4.777 4.480 0.000 0.000 0.336 78 M C -2.011 174.281 176.300 -0.014 0.000 1.135 78 M CA -2.465 52.840 55.300 0.008 0.000 1.145 78 M CB 0.322 32.929 32.600 0.012 0.000 1.473 78 M HN 0.154 nan 8.290 nan 0.000 0.462 79 P HA 0.182 nan 4.420 nan 0.000 0.271 79 P C -0.626 176.652 177.300 -0.036 0.000 1.218 79 P CA 0.140 63.227 63.100 -0.021 0.000 0.780 79 P CB 1.419 33.125 31.700 0.009 0.000 0.901 80 E N 0.862 121.015 120.200 -0.078 0.000 2.941 80 E HA 0.077 4.427 4.350 0.000 0.000 0.180 80 E C -0.335 176.265 176.600 0.000 0.000 1.130 80 E CA 0.150 56.517 56.400 -0.054 0.000 1.243 80 E CB 0.240 29.869 29.700 -0.119 0.000 1.582 80 E HN 0.655 nan 8.360 nan 0.000 0.499 81 D N -1.463 118.939 120.400 0.004 0.000 2.610 81 D HA 0.360 5.000 4.640 0.000 0.000 0.271 81 D C -0.318 176.052 176.300 0.116 0.000 1.174 81 D CA -0.799 53.255 54.000 0.090 0.000 0.949 81 D CB 1.194 42.089 40.800 0.158 0.000 1.430 81 D HN -0.203 nan 8.370 nan 0.000 0.467 82 R N 0.167 120.750 120.500 0.139 0.000 2.734 82 R HA 0.201 4.541 4.340 0.000 0.000 0.395 82 R C 0.950 177.357 176.300 0.179 0.000 1.096 82 R CA -0.207 55.995 56.100 0.169 0.000 1.071 82 R CB 0.187 30.567 30.300 0.133 0.000 1.348 82 R HN 0.683 nan 8.270 nan 0.000 0.600 83 R N -1.119 119.501 120.500 0.200 0.000 2.115 83 R HA 0.048 4.388 4.340 0.000 0.000 0.226 83 R C 0.272 176.700 176.300 0.214 0.000 1.100 83 R CA 0.760 56.967 56.100 0.178 0.000 0.980 83 R CB -0.126 30.273 30.300 0.165 0.000 0.875 83 R HN -0.076 nan 8.270 nan 0.000 0.445 84 F N 2.420 122.427 119.950 0.094 0.000 2.413 84 F HA 0.443 4.970 4.527 0.000 0.000 0.359 84 F C 0.230 176.075 175.800 0.075 0.000 1.122 84 F CA -0.823 57.201 58.000 0.041 0.000 1.160 84 F CB 1.231 40.245 39.000 0.023 0.000 1.146 84 F HN 0.086 nan 8.300 nan 0.000 0.514 85 G N 5.609 114.233 108.800 -0.294 0.000 2.322 85 G HA2 0.343 4.303 3.960 0.000 0.000 0.309 85 G HA3 0.343 4.303 3.960 0.000 0.000 0.309 85 G C -1.703 173.028 174.900 -0.282 0.000 1.121 85 G CA -0.243 44.758 45.100 -0.165 0.000 0.886 85 G HN 0.565 nan 8.290 nan 0.000 0.447 86 Y N 0.672 120.948 120.300 -0.040 0.000 2.457 86 Y HA 0.567 5.118 4.550 0.000 0.000 0.333 86 Y C 0.537 176.412 175.900 -0.042 0.000 1.119 86 Y CA -0.443 57.671 58.100 0.023 0.000 1.143 86 Y CB 2.486 41.112 38.460 0.277 0.000 1.230 86 Y HN 0.680 nan 8.280 nan 0.000 0.469 87 A N 4.110 127.041 122.820 0.185 0.000 2.285 87 A HA 0.595 4.915 4.320 0.000 0.000 0.310 87 A C -1.228 176.445 177.584 0.149 0.000 1.266 87 A CA -0.622 51.466 52.037 0.085 0.000 0.832 87 A CB -0.005 18.999 19.000 0.007 0.000 1.163 87 A HN 0.534 nan 8.150 nan 0.000 0.499 88 I N 3.596 124.205 120.570 0.065 0.000 2.352 88 I HA 0.207 4.377 4.170 0.000 0.000 0.290 88 I C -0.136 175.972 176.117 -0.015 0.000 1.036 88 I CA -0.310 61.004 61.300 0.022 0.000 1.336 88 I CB 0.871 38.812 38.000 -0.099 0.000 1.407 88 I HN 0.276 nan 8.210 nan 0.000 0.497 89 V N 5.012 124.912 119.914 -0.023 0.000 2.328 89 V HA 0.734 4.854 4.120 0.000 0.000 0.278 89 V C 0.598 176.622 176.094 -0.117 0.000 1.021 89 V CA -0.526 61.724 62.300 -0.084 0.000 0.838 89 V CB 0.714 32.436 31.823 -0.168 0.000 0.999 89 V HN 1.076 nan 8.190 nan 0.000 0.447 90 G N 4.907 113.667 108.800 -0.067 0.000 2.826 90 G HA2 -0.133 3.827 3.960 0.000 0.000 0.623 90 G HA3 -0.133 3.827 3.960 0.000 0.000 0.623 90 G C -0.620 174.247 174.900 -0.055 0.000 1.127 90 G CA -0.908 44.168 45.100 -0.040 0.000 1.165 90 G HN 0.704 nan 8.290 nan 0.000 0.504 91 L N 2.537 123.738 121.223 -0.037 0.000 2.437 91 L HA 0.448 4.788 4.340 0.000 0.000 0.243 91 L C 1.515 178.381 176.870 -0.006 0.000 1.346 91 L CA 0.303 55.117 54.840 -0.043 0.000 1.233 91 L CB -0.420 41.616 42.059 -0.038 0.000 1.436 91 L HN 0.612 nan 8.230 nan 0.000 0.416 92 G N -0.036 108.769 108.800 0.008 0.000 2.736 92 G HA2 0.171 4.131 3.960 0.000 0.000 0.229 92 G HA3 0.171 4.131 3.960 0.000 0.000 0.229 92 G C 0.664 175.603 174.900 0.066 0.000 1.380 92 G CA -0.429 44.707 45.100 0.061 0.000 1.040 92 G HN 0.315 nan 8.290 nan 0.000 0.568 93 K N -1.627 118.843 120.400 0.117 0.000 2.032 93 K HA -0.166 4.155 4.320 0.000 0.000 0.209 93 K C 2.108 178.791 176.600 0.138 0.000 1.048 93 K CA 1.503 57.863 56.287 0.121 0.000 0.927 93 K CB -0.383 32.204 32.500 0.145 0.000 0.712 93 K HN 0.423 nan 8.250 nan 0.000 0.441 94 Y N 0.762 121.076 120.300 0.025 0.000 2.242 94 Y HA -0.077 4.474 4.550 0.000 0.000 0.291 94 Y C 1.940 177.759 175.900 -0.135 0.000 1.137 94 Y CA 1.028 59.107 58.100 -0.035 0.000 1.181 94 Y CB -0.539 37.931 38.460 0.016 0.000 0.989 94 Y HN 0.170 nan 8.280 nan 0.000 0.527 95 A N 0.214 122.948 122.820 -0.143 0.000 1.858 95 A HA -0.152 4.168 4.320 0.000 0.000 0.216 95 A C 2.273 179.698 177.584 -0.265 0.000 1.190 95 A CA 1.974 53.837 52.037 -0.290 0.000 0.617 95 A CB -1.083 17.800 19.000 -0.195 0.000 0.827 95 A HN 0.490 nan 8.150 nan 0.000 0.443 96 L N -1.231 119.908 121.223 -0.141 0.000 2.240 96 L HA -0.071 4.270 4.340 0.000 0.000 0.211 96 L C 2.045 178.866 176.870 -0.082 0.000 1.106 96 L CA 1.232 56.022 54.840 -0.084 0.000 0.793 96 L CB -0.532 41.520 42.059 -0.011 0.000 0.927 96 L HN 0.427 nan 8.230 nan 0.000 0.446 97 N N -1.274 117.358 118.700 -0.114 0.000 2.336 97 N HA -0.094 4.646 4.740 0.000 0.000 0.177 97 N C 1.788 177.131 175.510 -0.278 0.000 1.018 97 N CA 0.700 53.685 53.050 -0.108 0.000 0.878 97 N CB 0.281 38.761 38.487 -0.012 0.000 0.997 97 N HN 0.210 nan 8.380 nan 0.000 0.433 98 Q N -0.392 119.085 119.800 -0.538 0.000 2.548 98 Q HA 0.220 4.560 4.340 0.000 0.000 0.230 98 Q C 1.774 177.256 176.000 -0.864 0.000 0.899 98 Q CA 0.265 55.501 55.803 -0.945 0.000 0.936 98 Q CB 0.198 28.058 28.738 -1.464 0.000 1.114 98 Q HN 0.228 nan 8.270 nan 0.000 0.606 99 I N 1.584 121.665 120.570 -0.816 0.000 2.133 99 I HA -0.167 4.004 4.170 0.000 0.000 0.238 99 I C 2.559 178.548 176.117 -0.213 0.000 1.074 99 I CA 1.122 62.109 61.300 -0.523 0.000 1.342 99 I CB -1.302 36.341 38.000 -0.595 0.000 1.053 99 I HN 0.106 nan 8.210 nan 0.000 0.404 100 L N 0.570 121.652 121.223 -0.235 0.000 2.012 100 L HA -0.182 4.158 4.340 0.000 0.000 0.210 100 L C -0.107 176.728 176.870 -0.059 0.000 1.073 100 L CA 1.838 56.516 54.840 -0.270 0.000 0.748 100 L CB -2.236 39.366 42.059 -0.762 0.000 0.891 100 L HN 0.174 nan 8.230 nan 0.000 0.431 101 P HA -0.119 nan 4.420 nan 0.000 0.220 101 P C 1.444 178.774 177.300 0.051 0.000 1.148 101 P CA 1.505 64.662 63.100 0.094 0.000 0.803 101 P CB -0.145 31.558 31.700 0.005 0.000 0.782 102 G N -2.145 106.622 108.800 -0.056 0.000 2.598 102 G HA2 -0.192 3.769 3.960 0.000 0.000 0.215 102 G HA3 -0.192 3.769 3.960 0.000 0.000 0.215 102 G C 1.051 175.918 174.900 -0.056 0.000 1.131 102 G CA 0.013 45.080 45.100 -0.056 0.000 0.785 102 G HN 0.180 nan 8.290 nan 0.000 0.539 103 F N 1.561 121.493 119.950 -0.029 0.000 2.259 103 F HA 0.115 4.642 4.527 0.000 0.000 0.298 103 F C 2.907 178.735 175.800 0.048 0.000 1.088 103 F CA 0.747 58.750 58.000 0.004 0.000 1.358 103 F CB -0.050 38.939 39.000 -0.019 0.000 1.040 103 F HN 0.216 nan 8.300 nan 0.000 0.505 104 A N 0.151 123.110 122.820 0.231 0.000 1.927 104 A HA -0.198 4.122 4.320 0.000 0.000 0.220 104 A C 2.439 180.087 177.584 0.106 0.000 1.185 104 A CA 1.952 54.086 52.037 0.161 0.000 0.639 104 A CB -1.584 17.497 19.000 0.135 0.000 0.820 104 A HN 0.397 nan 8.150 nan 0.000 0.451 105 G N -1.855 106.994 108.800 0.082 0.000 2.920 105 G HA2 0.188 4.149 3.960 0.000 0.000 0.208 105 G HA3 0.188 4.149 3.960 0.000 0.000 0.208 105 G C 0.486 175.403 174.900 0.028 0.000 1.159 105 G CA 0.446 45.580 45.100 0.056 0.000 0.784 105 G HN 0.487 nan 8.290 nan 0.000 0.535 106 C N 0.212 119.528 119.300 0.027 0.000 2.657 106 C HA 0.248 4.708 4.460 0.000 0.000 0.404 106 C C 1.527 176.503 174.990 -0.023 0.000 1.291 106 C CA -0.095 58.925 59.018 0.002 0.000 2.218 106 C CB 0.996 28.752 27.740 0.026 0.000 2.687 106 C HN 0.559 nan 8.230 nan 0.000 0.634 107 Q N -0.213 119.513 119.800 -0.124 0.000 2.247 107 Q HA 0.133 4.473 4.340 0.000 0.000 0.211 107 Q C 0.380 176.002 176.000 -0.629 0.000 0.861 107 Q CA 0.606 56.196 55.803 -0.355 0.000 0.949 107 Q CB 0.373 28.834 28.738 -0.461 0.000 1.115 107 Q HN 0.796 nan 8.270 nan 0.000 0.507 108 H N -1.910 117.215 119.070 0.090 0.000 3.770 108 H HA 0.280 4.837 4.556 0.000 0.000 0.264 108 H C -0.275 175.181 175.328 0.214 0.000 1.164 108 H CA -0.051 56.064 56.048 0.112 0.000 1.158 108 H CB 1.096 30.887 29.762 0.047 0.000 1.653 108 H HN -0.075 nan 8.280 nan 0.000 0.795 109 S N 1.745 117.654 115.700 0.348 0.000 2.568 109 S HA 0.726 5.196 4.470 0.000 0.000 0.302 109 S C 0.266 175.205 174.600 0.565 0.000 1.082 109 S CA -0.919 57.601 58.200 0.533 0.000 1.009 109 S CB 2.707 66.252 63.200 0.575 0.000 1.069 109 S HN 0.457 nan 8.310 nan 0.000 0.500 110 R N 0.279 121.134 120.500 0.591 0.000 2.799 110 R HA 0.648 4.988 4.340 0.000 0.000 0.270 110 R C -1.722 174.574 176.300 -0.007 0.000 1.010 110 R CA -0.933 55.351 56.100 0.306 0.000 0.916 110 R CB 0.724 31.125 30.300 0.167 0.000 1.228 110 R HN 0.529 nan 8.270 nan 0.000 0.469 111 I N 1.956 122.295 120.570 -0.385 0.000 2.325 111 I HA 0.135 4.306 4.170 0.000 0.000 0.291 111 I C 0.591 176.603 176.117 -0.175 0.000 1.019 111 I CA -0.121 60.871 61.300 -0.513 0.000 1.302 111 I CB 1.680 39.285 38.000 -0.657 0.000 1.401 111 I HN 0.858 nan 8.210 nan 0.000 0.485 112 E N 5.250 125.394 120.200 -0.093 0.000 2.244 112 E HA 0.339 4.689 4.350 0.000 0.000 0.196 112 E C 0.005 176.598 176.600 -0.011 0.000 0.939 112 E CA 0.366 56.744 56.400 -0.037 0.000 0.884 112 E CB 0.645 30.326 29.700 -0.032 0.000 0.850 112 E HN 0.701 nan 8.360 nan 0.000 0.481 113 A N -0.256 122.558 122.820 -0.009 0.000 2.593 113 A HA 0.694 5.014 4.320 0.000 0.000 0.290 113 A C -1.658 175.943 177.584 0.028 0.000 1.126 113 A CA -0.771 51.297 52.037 0.052 0.000 0.695 113 A CB 0.975 20.051 19.000 0.127 0.000 1.290 113 A HN 0.098 nan 8.150 nan 0.000 0.414 114 L N 0.250 121.519 121.223 0.077 0.000 2.370 114 L HA 0.734 5.074 4.340 0.000 0.000 0.266 114 L C -1.138 175.785 176.870 0.089 0.000 1.002 114 L CA -1.116 53.744 54.840 0.033 0.000 0.818 114 L CB 2.165 44.219 42.059 -0.007 0.000 1.325 114 L HN 0.415 nan 8.230 nan 0.000 0.418 115 V N 1.250 121.177 119.914 0.021 0.000 2.443 115 V HA 0.633 4.753 4.120 0.000 0.000 0.293 115 V C -0.355 175.613 176.094 -0.209 0.000 1.021 115 V CA -0.257 62.030 62.300 -0.021 0.000 0.848 115 V CB 1.594 33.443 31.823 0.042 0.000 0.998 115 V HN 0.820 nan 8.190 nan 0.000 0.424 116 S N 2.945 118.433 115.700 -0.354 0.000 2.570 116 S HA 0.689 5.159 4.470 0.000 0.000 0.270 116 S C 0.678 174.932 174.600 -0.576 0.000 1.149 116 S CA 0.248 58.196 58.200 -0.420 0.000 0.837 116 S CB 2.060 65.162 63.200 -0.164 0.000 1.124 116 S HN 0.913 nan 8.310 nan 0.000 0.465 117 G N 1.346 109.901 108.800 -0.408 0.000 3.126 117 G HA2 0.177 4.137 3.960 0.000 0.000 0.224 117 G HA3 0.177 4.137 3.960 0.000 0.000 0.224 117 G C 0.114 174.987 174.900 -0.046 0.000 1.142 117 G CA -0.315 44.680 45.100 -0.176 0.000 0.759 117 G HN 0.684 nan 8.290 nan 0.000 0.550 118 N N 0.223 118.891 118.700 -0.052 0.000 2.800 118 N HA 0.481 5.221 4.740 0.000 0.000 0.240 118 N C 1.542 177.032 175.510 -0.034 0.000 1.096 118 N CA -0.027 53.011 53.050 -0.020 0.000 0.877 118 N CB 0.870 39.358 38.487 0.001 0.000 1.138 118 N HN -0.034 nan 8.380 nan 0.000 0.509 119 A N 2.626 125.426 122.820 -0.034 0.000 1.903 119 A HA -0.238 4.082 4.320 0.000 0.000 0.219 119 A C 1.878 179.448 177.584 -0.023 0.000 1.191 119 A CA 1.653 53.670 52.037 -0.034 0.000 0.638 119 A CB -0.412 18.571 19.000 -0.029 0.000 0.823 119 A HN 0.723 nan 8.150 nan 0.000 0.451 120 E N -0.493 119.698 120.200 -0.014 0.000 2.085 120 E HA -0.171 4.180 4.350 0.000 0.000 0.194 120 E C 2.078 178.674 176.600 -0.007 0.000 0.994 120 E CA 1.518 57.913 56.400 -0.010 0.000 0.801 120 E CB -0.130 29.568 29.700 -0.005 0.000 0.743 120 E HN 0.665 nan 8.360 nan 0.000 0.453 121 K N 0.113 120.509 120.400 -0.006 0.000 2.025 121 K HA -0.087 4.233 4.320 0.000 0.000 0.207 121 K C 2.126 178.724 176.600 -0.003 0.000 1.049 121 K CA 1.149 57.435 56.287 -0.001 0.000 0.933 121 K CB -0.159 32.341 32.500 0.001 0.000 0.714 121 K HN 0.143 nan 8.250 nan 0.000 0.438 122 A N 1.972 124.782 122.820 -0.016 0.000 1.917 122 A HA -0.249 4.072 4.320 0.000 0.000 0.219 122 A C 2.064 179.645 177.584 -0.005 0.000 1.182 122 A CA 2.082 54.108 52.037 -0.017 0.000 0.633 122 A CB -0.560 18.418 19.000 -0.036 0.000 0.819 122 A HN 0.447 nan 8.150 nan 0.000 0.448 123 K N -0.276 120.118 120.400 -0.010 0.000 2.057 123 K HA -0.118 4.202 4.320 0.000 0.000 0.207 123 K C 1.835 178.435 176.600 0.001 0.000 1.049 123 K CA 1.732 58.014 56.287 -0.008 0.000 0.931 123 K CB -0.337 32.155 32.500 -0.013 0.000 0.714 123 K HN 0.513 nan 8.250 nan 0.000 0.440 124 I N 0.721 121.293 120.570 0.003 0.000 2.179 124 I HA -0.251 3.919 4.170 0.000 0.000 0.242 124 I C 2.223 178.353 176.117 0.023 0.000 1.088 124 I CA 0.903 62.206 61.300 0.005 0.000 1.357 124 I CB -0.155 37.847 38.000 0.005 0.000 1.051 124 I HN 0.004 nan 8.210 nan 0.000 0.409 125 V N 1.049 120.991 119.914 0.046 0.000 2.427 125 V HA -0.251 3.870 4.120 0.000 0.000 0.248 125 V C 2.712 178.895 176.094 0.148 0.000 1.051 125 V CA 1.845 64.215 62.300 0.116 0.000 1.048 125 V CB -0.979 30.898 31.823 0.090 0.000 0.666 125 V HN 0.479 nan 8.190 nan 0.000 0.456 126 A N 0.126 122.989 122.820 0.072 0.000 1.933 126 A HA -0.111 4.209 4.320 0.000 0.000 0.218 126 A C 2.405 180.019 177.584 0.049 0.000 1.175 126 A CA 2.047 54.120 52.037 0.061 0.000 0.628 126 A CB -0.695 18.318 19.000 0.022 0.000 0.814 126 A HN 0.564 nan 8.150 nan 0.000 0.444 127 A N -0.318 122.513 122.820 0.018 0.000 1.969 127 A HA -0.113 4.207 4.320 0.000 0.000 0.218 127 A C 1.869 179.425 177.584 -0.047 0.000 1.169 127 A CA 1.517 53.547 52.037 -0.011 0.000 0.635 127 A CB -0.431 18.558 19.000 -0.019 0.000 0.810 127 A HN 0.630 nan 8.150 nan 0.000 0.445 128 E N -1.797 118.359 120.200 -0.072 0.000 2.204 128 E HA -0.136 4.214 4.350 0.000 0.000 0.194 128 E C 0.537 176.876 176.600 -0.436 0.000 0.989 128 E CA 1.063 57.313 56.400 -0.249 0.000 0.824 128 E CB -0.126 29.393 29.700 -0.300 0.000 0.756 128 E HN 0.824 nan 8.360 nan 0.000 0.477 129 Y N -0.744 119.533 120.300 -0.038 0.000 2.584 129 Y HA 0.283 4.833 4.550 0.000 0.000 0.254 129 Y C 1.216 177.089 175.900 -0.044 0.000 1.177 129 Y CA 0.118 58.191 58.100 -0.046 0.000 1.216 129 Y CB 1.221 39.636 38.460 -0.074 0.000 1.172 129 Y HN 0.029 nan 8.280 nan 0.000 0.529 130 G N 0.815 109.641 108.800 0.044 0.000 2.225 130 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 130 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 130 G C -0.128 174.792 174.900 0.032 0.000 1.024 130 G CA 0.329 45.445 45.100 0.026 0.000 0.784 130 G HN 0.142 nan 8.290 nan 0.000 0.507 131 V N 0.772 120.711 119.914 0.042 0.000 2.530 131 V HA 0.304 4.424 4.120 0.000 0.000 0.282 131 V C 0.825 176.927 176.094 0.012 0.000 1.048 131 V CA -0.626 61.687 62.300 0.022 0.000 0.997 131 V CB 1.652 33.487 31.823 0.019 0.000 0.987 131 V HN 0.429 nan 8.190 nan 0.000 0.477 132 D N 7.754 128.158 120.400 0.007 0.000 2.434 132 D HA 0.041 4.682 4.640 0.000 0.000 0.252 132 D C -1.063 175.230 176.300 -0.011 0.000 1.185 132 D CA -1.621 52.378 54.000 -0.002 0.000 0.886 132 D CB 1.590 42.389 40.800 -0.002 0.000 1.148 132 D HN 0.289 nan 8.370 nan 0.000 0.483 133 P HA -0.146 nan 4.420 nan 0.000 0.223 133 P C 0.806 178.071 177.300 -0.059 0.000 1.144 133 P CA 0.864 63.944 63.100 -0.032 0.000 0.783 133 P CB 0.242 31.924 31.700 -0.030 0.000 0.771 134 R N 0.049 120.513 120.500 -0.060 0.000 2.276 134 R HA 0.055 4.395 4.340 0.000 0.000 0.203 134 R C 1.426 177.642 176.300 -0.141 0.000 1.017 134 R CA 0.581 56.623 56.100 -0.097 0.000 1.010 134 R CB -0.105 30.153 30.300 -0.069 0.000 0.900 134 R HN 0.183 nan 8.270 nan 0.000 0.469 135 K N 0.884 121.244 120.400 -0.065 0.000 2.493 135 K HA 0.234 4.554 4.320 0.000 0.000 0.207 135 K C -0.090 176.555 176.600 0.076 0.000 1.033 135 K CA 0.142 56.443 56.287 0.025 0.000 1.161 135 K CB 0.549 33.103 32.500 0.089 0.000 0.873 135 K HN 0.156 nan 8.250 nan 0.000 0.491 136 I N 1.673 122.200 120.570 -0.071 0.000 2.312 136 I HA 0.198 4.368 4.170 0.000 0.000 0.290 136 I C -0.582 175.484 176.117 -0.085 0.000 1.008 136 I CA -0.816 60.482 61.300 -0.004 0.000 1.226 136 I CB 0.461 38.437 38.000 -0.040 0.000 1.371 136 I HN -0.047 nan 8.210 nan 0.000 0.468 137 Y N 3.909 124.192 120.300 -0.028 0.000 2.528 137 Y HA 0.405 4.955 4.550 0.000 0.000 0.335 137 Y C 0.125 175.975 175.900 -0.084 0.000 1.093 137 Y CA -1.076 57.017 58.100 -0.011 0.000 1.134 137 Y CB 1.115 39.617 38.460 0.071 0.000 1.253 137 Y HN 0.577 nan 8.280 nan 0.000 0.478 138 D N -1.719 118.732 120.400 0.085 0.000 2.592 138 D HA 0.189 4.829 4.640 0.000 0.000 0.259 138 D C -0.156 176.127 176.300 -0.029 0.000 1.144 138 D CA -0.601 53.320 54.000 -0.131 0.000 1.080 138 D CB 0.306 41.059 40.800 -0.079 0.000 1.225 138 D HN 0.383 nan 8.370 nan 0.000 0.619 139 Y N -0.592 119.805 120.300 0.162 0.000 2.497 139 Y HA 0.022 4.573 4.550 0.000 0.000 0.292 139 Y C 2.406 178.465 175.900 0.265 0.000 1.137 139 Y CA 0.581 58.828 58.100 0.245 0.000 1.285 139 Y CB -0.418 38.170 38.460 0.214 0.000 0.991 139 Y HN 0.251 nan 8.280 nan 0.000 0.556 140 S N 0.244 116.119 115.700 0.291 0.000 2.371 140 S HA -0.106 4.364 4.470 0.000 0.000 0.221 140 S C 1.540 176.268 174.600 0.214 0.000 1.036 140 S CA 1.197 59.524 58.200 0.213 0.000 0.965 140 S CB -0.329 62.953 63.200 0.137 0.000 0.845 140 S HN 0.711 nan 8.310 nan 0.000 0.475 141 N N 1.047 119.882 118.700 0.224 0.000 2.314 141 N HA 0.086 4.826 4.740 0.000 0.000 0.200 141 N C 0.976 176.695 175.510 0.349 0.000 1.135 141 N CA -0.119 53.069 53.050 0.229 0.000 0.835 141 N CB -0.700 37.884 38.487 0.162 0.000 0.989 141 N HN 0.263 nan 8.380 nan 0.000 0.478 142 F N 2.000 122.081 119.950 0.218 0.000 2.115 142 F HA -0.249 4.279 4.527 0.000 0.000 0.300 142 F C 0.776 176.602 175.800 0.043 0.000 1.092 142 F CA 1.788 59.881 58.000 0.155 0.000 1.245 142 F CB -0.486 38.679 39.000 0.275 0.000 0.995 142 F HN 0.045 nan 8.300 nan 0.000 0.481 143 D N -0.022 120.328 120.400 -0.084 0.000 2.265 143 D HA -0.172 4.469 4.640 0.000 0.000 0.208 143 D C 1.854 178.045 176.300 -0.182 0.000 0.977 143 D CA 0.957 54.821 54.000 -0.227 0.000 0.871 143 D CB -0.220 40.548 40.800 -0.053 0.000 0.925 143 D HN 0.216 nan 8.370 nan 0.000 0.485 144 K N 0.961 121.343 120.400 -0.031 0.000 2.442 144 K HA -0.052 4.268 4.320 0.000 0.000 0.198 144 K C 2.073 178.684 176.600 0.018 0.000 1.044 144 K CA 0.350 56.675 56.287 0.064 0.000 0.948 144 K CB -0.482 32.151 32.500 0.223 0.000 0.762 144 K HN 0.512 nan 8.250 nan 0.000 0.472 145 I N -1.977 118.434 120.570 -0.264 0.000 2.530 145 I HA -0.161 4.009 4.170 0.000 0.000 0.257 145 I C 2.026 178.011 176.117 -0.219 0.000 1.179 145 I CA 1.238 62.304 61.300 -0.390 0.000 1.440 145 I CB -0.616 36.970 38.000 -0.691 0.000 1.087 145 I HN -0.100 nan 8.210 nan 0.000 0.440 146 A N 1.899 124.600 122.820 -0.198 0.000 2.070 146 A HA -0.152 4.169 4.320 0.000 0.000 0.220 146 A C 2.211 179.747 177.584 -0.079 0.000 1.159 146 A CA 1.551 53.505 52.037 -0.138 0.000 0.656 146 A CB -0.513 18.416 19.000 -0.119 0.000 0.800 146 A HN 0.585 nan 8.150 nan 0.000 0.453 147 K N -0.399 119.974 120.400 -0.045 0.000 2.444 147 K HA 0.026 4.347 4.320 0.000 0.000 0.193 147 K C -0.272 176.323 176.600 -0.008 0.000 1.024 147 K CA 0.320 56.598 56.287 -0.016 0.000 1.077 147 K CB 0.235 32.740 32.500 0.008 0.000 0.833 147 K HN 0.299 nan 8.250 nan 0.000 0.517 148 D N 0.767 121.158 120.400 -0.016 0.000 2.427 148 D HA 0.137 4.777 4.640 0.000 0.000 0.226 148 D C -2.148 174.125 176.300 -0.046 0.000 1.076 148 D CA -2.610 51.384 54.000 -0.010 0.000 0.849 148 D CB 1.707 42.523 40.800 0.028 0.000 1.052 148 D HN -0.199 nan 8.370 nan 0.000 0.515 149 P HA -0.038 nan 4.420 nan 0.000 0.223 149 P C 0.723 177.987 177.300 -0.060 0.000 1.151 149 P CA 0.856 63.927 63.100 -0.048 0.000 0.787 149 P CB 0.319 32.002 31.700 -0.030 0.000 0.788 150 K N -0.749 119.621 120.400 -0.051 0.000 2.525 150 K HA 0.094 4.414 4.320 0.000 0.000 0.192 150 K C 0.419 176.957 176.600 -0.103 0.000 1.029 150 K CA 0.289 56.541 56.287 -0.059 0.000 1.029 150 K CB -0.094 32.389 32.500 -0.029 0.000 0.814 150 K HN 0.258 nan 8.250 nan 0.000 0.503 151 I N 1.848 122.344 120.570 -0.123 0.000 2.307 151 I HA 0.020 4.190 4.170 0.000 0.000 0.287 151 I C 0.459 176.431 176.117 -0.242 0.000 1.054 151 I CA -0.246 60.949 61.300 -0.175 0.000 1.218 151 I CB 1.097 39.001 38.000 -0.160 0.000 1.398 151 I HN 0.011 nan 8.210 nan 0.000 0.475 152 D N 5.043 125.207 120.400 -0.394 0.000 2.213 152 D HA 0.144 4.784 4.640 0.000 0.000 0.205 152 D C 0.698 176.753 176.300 -0.408 0.000 0.961 152 D CA 0.717 54.423 54.000 -0.490 0.000 0.853 152 D CB 0.788 40.970 40.800 -1.031 0.000 0.967 152 D HN 0.586 nan 8.370 nan 0.000 0.496 153 A N 0.109 122.644 122.820 -0.474 0.000 2.599 153 A HA 0.553 4.873 4.320 0.000 0.000 0.290 153 A C -1.074 176.463 177.584 -0.079 0.000 1.101 153 A CA -0.664 51.233 52.037 -0.233 0.000 0.674 153 A CB 1.476 20.351 19.000 -0.208 0.000 1.277 153 A HN -0.043 nan 8.150 nan 0.000 0.419 154 V N -2.083 117.874 119.914 0.071 0.000 2.864 154 V HA 0.844 4.964 4.120 0.000 0.000 0.314 154 V C -1.139 175.164 176.094 0.348 0.000 1.073 154 V CA -0.794 61.629 62.300 0.206 0.000 0.956 154 V CB 1.750 33.689 31.823 0.194 0.000 1.023 154 V HN 1.195 nan 8.190 nan 0.000 0.435 155 Y N 3.897 124.330 120.300 0.220 0.000 2.376 155 Y HA 0.642 5.192 4.550 0.000 0.000 0.326 155 Y C -0.349 175.568 175.900 0.029 0.000 0.970 155 Y CA -2.205 55.986 58.100 0.153 0.000 1.248 155 Y CB 1.232 39.770 38.460 0.130 0.000 1.117 155 Y HN 0.722 nan 8.280 nan 0.000 0.476 156 I N 7.802 128.561 120.570 0.316 0.000 2.322 156 I HA 0.212 4.382 4.170 0.000 0.000 0.292 156 I C 0.136 176.217 176.117 -0.059 0.000 1.060 156 I CA 0.279 61.590 61.300 0.019 0.000 1.309 156 I CB 0.503 38.449 38.000 -0.090 0.000 1.415 156 I HN 0.522 nan 8.210 nan 0.000 0.492 157 I N 7.604 128.094 120.570 -0.133 0.000 3.158 157 I HA 0.278 4.449 4.170 0.000 0.000 0.344 157 I C -0.122 175.946 176.117 -0.082 0.000 1.459 157 I CA -0.041 61.195 61.300 -0.106 0.000 0.956 157 I CB -0.133 37.764 38.000 -0.171 0.000 1.793 157 I HN 0.424 nan 8.210 nan 0.000 0.522 158 L N 1.220 122.369 121.223 -0.123 0.000 2.376 158 L HA 0.612 4.952 4.340 0.000 0.000 0.267 158 L C -2.248 174.490 176.870 -0.220 0.000 1.035 158 L CA -2.028 52.692 54.840 -0.199 0.000 0.800 158 L CB 0.593 42.458 42.059 -0.322 0.000 1.290 158 L HN -0.079 nan 8.230 nan 0.000 0.462 159 P HA 0.033 nan 4.420 nan 0.000 0.268 159 P C -0.156 176.652 177.300 -0.820 0.000 1.208 159 P CA -0.044 62.227 63.100 -1.382 0.000 0.777 159 P CB 0.381 31.216 31.700 -1.441 0.000 0.875 160 N N 0.737 118.925 118.700 -0.854 0.000 2.091 160 N HA -0.173 4.567 4.740 0.000 0.000 0.193 160 N C 1.554 176.691 175.510 -0.621 0.000 1.021 160 N CA 2.025 54.552 53.050 -0.871 0.000 0.862 160 N CB -1.031 37.271 38.487 -0.308 0.000 1.018 160 N HN 0.485 nan 8.380 nan 0.000 0.429 161 S N 0.025 115.515 115.700 -0.349 0.000 2.507 161 S HA 0.036 4.506 4.470 0.000 0.000 0.235 161 S C 1.684 176.206 174.600 -0.130 0.000 0.988 161 S CA 0.440 58.528 58.200 -0.186 0.000 0.944 161 S CB -0.317 62.811 63.200 -0.119 0.000 0.762 161 S HN 0.285 nan 8.310 nan 0.000 0.526 162 L N -0.103 121.032 121.223 -0.147 0.000 2.640 162 L HA 0.301 4.641 4.340 0.000 0.000 0.230 162 L C 2.164 179.143 176.870 0.182 0.000 1.123 162 L CA 0.027 54.876 54.840 0.015 0.000 0.900 162 L CB -0.497 41.515 42.059 -0.077 0.000 1.146 162 L HN 0.377 nan 8.230 nan 0.000 0.484 163 H N 0.591 119.646 119.070 -0.025 0.000 2.290 163 H HA -0.181 4.375 4.556 0.000 0.000 0.298 163 H C 2.376 177.746 175.328 0.069 0.000 1.087 163 H CA 1.082 57.139 56.048 0.015 0.000 1.291 163 H CB 0.265 30.028 29.762 0.001 0.000 1.369 163 H HN 0.426 nan 8.280 nan 0.000 0.492 164 A N 1.722 124.658 122.820 0.192 0.000 1.859 164 A HA -0.271 4.049 4.320 0.000 0.000 0.217 164 A C 2.295 179.940 177.584 0.102 0.000 1.198 164 A CA 2.120 54.235 52.037 0.131 0.000 0.629 164 A CB -0.687 18.361 19.000 0.081 0.000 0.830 164 A HN 0.730 nan 8.150 nan 0.000 0.446 165 E N -1.683 118.550 120.200 0.054 0.000 2.110 165 E HA -0.199 4.152 4.350 0.000 0.000 0.193 165 E C 1.678 178.206 176.600 -0.120 0.000 0.988 165 E CA 1.436 57.801 56.400 -0.059 0.000 0.804 165 E CB -0.459 29.145 29.700 -0.159 0.000 0.745 165 E HN 0.596 nan 8.360 nan 0.000 0.458 166 F N 1.097 121.028 119.950 -0.033 0.000 2.512 166 F HA 0.247 4.774 4.527 0.000 0.000 0.296 166 F C 2.508 178.321 175.800 0.023 0.000 1.110 166 F CA 0.634 58.591 58.000 -0.071 0.000 1.446 166 F CB 0.096 38.927 39.000 -0.281 0.000 1.092 166 F HN 0.126 nan 8.300 nan 0.000 0.554 167 A N 0.364 123.276 122.820 0.154 0.000 1.897 167 A HA -0.098 4.222 4.320 0.000 0.000 0.215 167 A C 2.176 179.763 177.584 0.005 0.000 1.181 167 A CA 1.362 53.405 52.037 0.009 0.000 0.620 167 A CB -0.881 18.161 19.000 0.070 0.000 0.821 167 A HN 0.338 nan 8.150 nan 0.000 0.443 168 I N -0.840 119.825 120.570 0.159 0.000 2.252 168 I HA -0.248 3.922 4.170 0.000 0.000 0.245 168 I C 2.715 178.926 176.117 0.156 0.000 1.102 168 I CA 1.284 62.719 61.300 0.225 0.000 1.385 168 I CB -0.312 37.775 38.000 0.145 0.000 1.064 168 I HN 0.260 nan 8.210 nan 0.000 0.414 169 R N 0.678 121.247 120.500 0.115 0.000 2.120 169 R HA -0.102 4.238 4.340 0.000 0.000 0.234 169 R C 2.416 178.775 176.300 0.098 0.000 1.123 169 R CA 1.310 57.483 56.100 0.121 0.000 0.975 169 R CB -0.385 30.021 30.300 0.177 0.000 0.866 169 R HN 0.374 nan 8.270 nan 0.000 0.446 170 A N 0.581 123.485 122.820 0.141 0.000 1.898 170 A HA -0.120 4.200 4.320 0.000 0.000 0.216 170 A C 1.759 179.278 177.584 -0.109 0.000 1.181 170 A CA 1.050 53.058 52.037 -0.049 0.000 0.620 170 A CB -0.469 18.516 19.000 -0.024 0.000 0.819 170 A HN 0.161 nan 8.150 nan 0.000 0.442 171 F N 0.412 120.379 119.950 0.028 0.000 2.171 171 F HA -0.072 4.455 4.527 0.000 0.000 0.300 171 F C 2.196 177.971 175.800 -0.041 0.000 1.090 171 F CA 1.554 59.546 58.000 -0.013 0.000 1.293 171 F CB -0.370 38.637 39.000 0.011 0.000 1.013 171 F HN 0.141 nan 8.300 nan 0.000 0.486 172 K N -0.282 120.210 120.400 0.153 0.000 2.280 172 K HA -0.017 4.303 4.320 0.000 0.000 0.202 172 K C 1.828 178.425 176.600 -0.006 0.000 1.047 172 K CA 0.932 57.254 56.287 0.059 0.000 0.942 172 K CB -0.290 32.234 32.500 0.040 0.000 0.739 172 K HN 0.191 nan 8.250 nan 0.000 0.457 173 A N 0.485 123.274 122.820 -0.051 0.000 2.278 173 A HA 0.232 4.552 4.320 0.000 0.000 0.212 173 A C 1.132 178.652 177.584 -0.106 0.000 1.213 173 A CA 0.526 52.490 52.037 -0.122 0.000 0.840 173 A CB -0.263 18.585 19.000 -0.255 0.000 0.866 173 A HN 0.346 nan 8.150 nan 0.000 0.489 174 G N -0.095 108.674 108.800 -0.052 0.000 2.198 174 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 174 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 174 G C -0.116 174.709 174.900 -0.125 0.000 1.042 174 G CA 0.510 45.571 45.100 -0.065 0.000 0.791 174 G HN 0.422 nan 8.290 nan 0.000 0.502 175 K N -0.275 120.054 120.400 -0.118 0.000 2.281 175 K HA 0.564 4.884 4.320 0.000 0.000 0.242 175 K C 0.116 176.632 176.600 -0.141 0.000 0.971 175 K CA -0.973 55.204 56.287 -0.183 0.000 0.834 175 K CB 1.144 33.536 32.500 -0.180 0.000 1.181 175 K HN 0.418 nan 8.250 nan 0.000 0.435 176 H N -0.682 118.406 119.070 0.030 0.000 2.607 176 H HA 0.322 4.878 4.556 0.000 0.000 0.367 176 H C -0.310 175.012 175.328 -0.011 0.000 1.181 176 H CA -0.299 55.829 56.048 0.133 0.000 1.402 176 H CB 0.955 30.828 29.762 0.185 0.000 1.474 176 H HN 0.025 nan 8.280 nan 0.000 0.596 177 V N 2.863 122.860 119.914 0.138 0.000 2.483 177 V HA 0.149 4.269 4.120 0.000 0.000 0.297 177 V C -0.543 175.599 176.094 0.080 0.000 1.027 177 V CA -0.759 61.516 62.300 -0.041 0.000 0.855 177 V CB 1.466 33.013 31.823 -0.461 0.000 0.995 177 V HN 0.623 nan 8.190 nan 0.000 0.424 178 M N 5.907 125.543 119.600 0.060 0.000 2.088 178 M HA 0.591 5.072 4.480 0.000 0.000 0.346 178 M C -0.884 175.372 176.300 -0.073 0.000 1.111 178 M CA 0.220 55.474 55.300 -0.077 0.000 1.017 178 M CB 0.808 33.239 32.600 -0.281 0.000 1.568 178 M HN 0.764 nan 8.290 nan 0.000 0.445 179 C N 5.284 124.551 119.300 -0.054 0.000 2.441 179 C HA 0.604 5.064 4.460 0.000 0.000 0.318 179 C C -0.063 174.888 174.990 -0.065 0.000 1.222 179 C CA -0.627 58.360 59.018 -0.052 0.000 1.474 179 C CB 1.175 28.884 27.740 -0.052 0.000 2.125 179 C HN 0.878 nan 8.230 nan 0.000 0.479 180 E N 2.702 122.857 120.200 -0.074 0.000 2.408 180 E HA 0.221 4.571 4.350 0.000 0.000 0.259 180 E C -0.225 176.352 176.600 -0.037 0.000 1.110 180 E CA 0.178 56.574 56.400 -0.008 0.000 0.929 180 E CB 0.805 30.541 29.700 0.059 0.000 0.971 180 E HN 0.713 nan 8.360 nan 0.000 0.438 181 K N 1.508 121.851 120.400 -0.096 0.000 2.098 181 K HA 0.441 4.761 4.320 0.000 0.000 0.261 181 K C -2.438 174.206 176.600 0.073 0.000 0.987 181 K CA -1.948 54.261 56.287 -0.130 0.000 0.916 181 K CB -0.464 31.756 32.500 -0.468 0.000 1.039 181 K HN 0.103 nan 8.250 nan 0.000 0.455 182 P HA 0.009 nan 4.420 nan 0.000 0.275 182 P C 0.462 177.827 177.300 0.108 0.000 1.228 182 P CA -0.461 62.656 63.100 0.029 0.000 0.786 182 P CB 0.943 32.657 31.700 0.024 0.000 0.927 183 M N 1.905 121.556 119.600 0.085 0.000 2.110 183 M HA -0.187 4.293 4.480 0.000 0.000 0.257 183 M C 0.568 176.985 176.300 0.194 0.000 1.071 183 M CA 2.504 57.894 55.300 0.149 0.000 1.096 183 M CB -0.265 32.396 32.600 0.102 0.000 1.300 183 M HN 0.584 nan 8.290 nan 0.000 0.411 184 A N -1.946 120.915 122.820 0.069 0.000 2.534 184 A HA 0.482 4.802 4.320 0.000 0.000 0.300 184 A C 0.289 177.856 177.584 -0.029 0.000 1.223 184 A CA -0.006 52.036 52.037 0.008 0.000 0.666 184 A CB 0.317 19.343 19.000 0.042 0.000 1.316 184 A HN 0.375 nan 8.150 nan 0.000 0.468 185 T N -1.525 113.008 114.554 -0.035 0.000 3.176 185 T HA 0.498 4.848 4.350 0.000 0.000 0.263 185 T C 0.242 174.944 174.700 0.003 0.000 1.021 185 T CA 0.636 62.727 62.100 -0.013 0.000 0.905 185 T CB -0.959 67.895 68.868 -0.023 0.000 1.057 185 T HN 1.919 nan 8.240 nan 0.000 0.558 186 S N -0.825 114.874 115.700 -0.001 0.000 2.537 186 S HA 0.488 4.958 4.470 0.000 0.000 0.271 186 S C 0.567 175.157 174.600 -0.017 0.000 1.148 186 S CA -0.611 57.586 58.200 -0.005 0.000 0.868 186 S CB 1.457 64.653 63.200 -0.007 0.000 1.115 186 S HN -0.114 nan 8.310 nan 0.000 0.461 187 V N 2.086 121.978 119.914 -0.037 0.000 2.343 187 V HA -0.099 4.021 4.120 0.000 0.000 0.247 187 V C 3.053 179.117 176.094 -0.050 0.000 1.051 187 V CA 2.530 64.791 62.300 -0.066 0.000 1.036 187 V CB -1.548 30.205 31.823 -0.117 0.000 0.654 187 V HN 1.058 nan 8.190 nan 0.000 0.451 188 A N -0.117 122.680 122.820 -0.039 0.000 1.940 188 A HA -0.286 4.034 4.320 0.000 0.000 0.219 188 A C 1.990 179.568 177.584 -0.010 0.000 1.176 188 A CA 2.191 54.212 52.037 -0.027 0.000 0.631 188 A CB -0.637 18.349 19.000 -0.022 0.000 0.814 188 A HN 0.531 nan 8.150 nan 0.000 0.446 189 D N -0.756 119.644 120.400 -0.001 0.000 2.178 189 D HA -0.092 4.548 4.640 0.000 0.000 0.202 189 D C 1.974 178.294 176.300 0.035 0.000 0.974 189 D CA 1.085 55.095 54.000 0.018 0.000 0.841 189 D CB -0.515 40.296 40.800 0.019 0.000 0.953 189 D HN 0.457 nan 8.370 nan 0.000 0.478 190 C N 0.227 119.541 119.300 0.024 0.000 2.429 190 C HA -0.119 4.341 4.460 0.000 0.000 0.277 190 C C 2.659 177.671 174.990 0.036 0.000 1.262 190 C CA 0.515 59.556 59.018 0.039 0.000 1.733 190 C CB -0.739 27.010 27.740 0.015 0.000 2.010 190 C HN 0.318 nan 8.230 nan 0.000 0.483 191 Q N 0.877 120.682 119.800 0.008 0.000 2.124 191 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 191 Q C 2.277 178.285 176.000 0.013 0.000 0.977 191 Q CA 1.596 57.401 55.803 0.003 0.000 0.850 191 Q CB -0.347 28.380 28.738 -0.018 0.000 0.901 191 Q HN 0.556 nan 8.270 nan 0.000 0.429 192 R N -0.917 119.597 120.500 0.022 0.000 2.096 192 R HA -0.060 4.281 4.340 0.000 0.000 0.235 192 R C 2.308 178.644 176.300 0.060 0.000 1.127 192 R CA 1.664 57.783 56.100 0.031 0.000 0.968 192 R CB -0.223 30.096 30.300 0.032 0.000 0.861 192 R HN 0.370 nan 8.270 nan 0.000 0.440 193 M N -0.019 119.638 119.600 0.095 0.000 2.132 193 M HA -0.126 4.354 4.480 0.000 0.000 0.263 193 M C 2.180 178.548 176.300 0.112 0.000 1.065 193 M CA 1.599 57.008 55.300 0.181 0.000 1.122 193 M CB -0.166 32.559 32.600 0.208 0.000 1.365 193 M HN 0.095 nan 8.290 nan 0.000 0.411 194 I N 0.229 120.832 120.570 0.054 0.000 2.179 194 I HA -0.305 3.865 4.170 0.000 0.000 0.242 194 I C 1.840 177.907 176.117 -0.083 0.000 1.088 194 I CA 1.163 62.458 61.300 -0.007 0.000 1.357 194 I CB -0.577 37.434 38.000 0.018 0.000 1.051 194 I HN 0.257 nan 8.210 nan 0.000 0.409 195 D N 1.116 121.486 120.400 -0.050 0.000 2.123 195 D HA -0.176 4.464 4.640 0.000 0.000 0.196 195 D C 2.228 178.458 176.300 -0.117 0.000 0.992 195 D CA 1.652 55.613 54.000 -0.065 0.000 0.833 195 D CB -0.198 40.583 40.800 -0.031 0.000 0.954 195 D HN 0.362 nan 8.370 nan 0.000 0.455 196 A N 0.862 123.611 122.820 -0.118 0.000 1.930 196 A HA 0.003 4.323 4.320 0.000 0.000 0.217 196 A C 2.302 179.549 177.584 -0.562 0.000 1.175 196 A CA 2.064 54.004 52.037 -0.162 0.000 0.627 196 A CB -0.668 18.378 19.000 0.077 0.000 0.815 196 A HN 0.230 nan 8.150 nan 0.000 0.443 197 A N 0.081 122.322 122.820 -0.964 0.000 1.865 197 A HA -0.197 4.123 4.320 0.000 0.000 0.217 197 A C 2.116 179.367 177.584 -0.556 0.000 1.191 197 A CA 1.919 53.132 52.037 -1.373 0.000 0.623 197 A CB -0.506 17.991 19.000 -0.839 0.000 0.826 197 A HN 0.528 nan 8.150 nan 0.000 0.444 198 K N -0.413 119.799 120.400 -0.314 0.000 2.103 198 K HA -0.085 4.235 4.320 0.000 0.000 0.207 198 K C 2.279 178.795 176.600 -0.140 0.000 1.048 198 K CA 1.143 57.330 56.287 -0.166 0.000 0.930 198 K CB -0.331 32.106 32.500 -0.106 0.000 0.716 198 K HN 0.461 nan 8.250 nan 0.000 0.444 199 A N 1.241 123.970 122.820 -0.152 0.000 1.902 199 A HA -0.078 4.242 4.320 0.000 0.000 0.217 199 A C 2.217 179.749 177.584 -0.087 0.000 1.181 199 A CA 1.825 53.803 52.037 -0.097 0.000 0.623 199 A CB -0.466 18.488 19.000 -0.077 0.000 0.818 199 A HN 0.331 nan 8.150 nan 0.000 0.443 200 A N -1.339 121.405 122.820 -0.126 0.000 2.218 200 A HA 0.250 4.570 4.320 0.000 0.000 0.209 200 A C 0.927 178.472 177.584 -0.065 0.000 1.168 200 A CA 0.819 52.815 52.037 -0.067 0.000 0.804 200 A CB -0.538 18.462 19.000 0.001 0.000 0.834 200 A HN 0.780 nan 8.150 nan 0.000 0.482 201 N N -0.686 117.960 118.700 -0.090 0.000 2.725 201 N HA -0.140 4.600 4.740 0.000 0.000 0.251 201 N C -0.829 174.680 175.510 -0.003 0.000 1.031 201 N CA 0.955 53.978 53.050 -0.045 0.000 0.720 201 N CB -0.917 37.558 38.487 -0.020 0.000 0.930 201 N HN 0.394 nan 8.380 nan 0.000 0.543 202 K N 0.570 120.962 120.400 -0.014 0.000 2.340 202 K HA 0.413 4.733 4.320 0.000 0.000 0.244 202 K C 0.081 176.849 176.600 0.280 0.000 0.973 202 K CA -0.682 55.690 56.287 0.141 0.000 0.828 202 K CB 1.171 33.756 32.500 0.141 0.000 1.226 202 K HN 0.153 nan 8.250 nan 0.000 0.437 203 K N 1.158 121.910 120.400 0.587 0.000 2.218 203 K HA 0.349 4.669 4.320 0.000 0.000 0.276 203 K C -0.248 176.618 176.600 0.443 0.000 1.022 203 K CA -0.444 56.062 56.287 0.365 0.000 0.946 203 K CB 0.808 33.429 32.500 0.202 0.000 1.000 203 K HN 0.316 nan 8.250 nan 0.000 0.468 204 L N 4.523 125.943 121.223 0.330 0.000 2.319 204 L HA 0.443 4.783 4.340 0.000 0.000 0.281 204 L C -1.153 175.861 176.870 0.240 0.000 1.005 204 L CA -0.536 54.532 54.840 0.380 0.000 0.828 204 L CB 1.204 43.479 42.059 0.360 0.000 1.227 204 L HN 0.700 nan 8.230 nan 0.000 0.415 205 M N 5.225 124.943 119.600 0.196 0.000 2.395 205 M HA 0.502 4.982 4.480 0.000 0.000 0.307 205 M C -1.344 175.015 176.300 0.099 0.000 1.091 205 M CA -0.725 54.669 55.300 0.158 0.000 0.919 205 M CB 1.937 34.616 32.600 0.132 0.000 1.662 205 M HN 0.340 nan 8.290 nan 0.000 0.440 206 I N 3.048 123.692 120.570 0.123 0.000 2.428 206 I HA 0.304 4.474 4.170 0.000 0.000 0.296 206 I C 1.149 177.226 176.117 -0.067 0.000 0.985 206 I CA -0.488 60.815 61.300 0.004 0.000 1.260 206 I CB 1.103 39.110 38.000 0.011 0.000 1.389 206 I HN 0.920 nan 8.210 nan 0.000 0.484 207 G N 5.853 114.557 108.800 -0.159 0.000 3.090 207 G HA2 0.003 3.963 3.960 0.000 0.000 0.259 207 G HA3 0.003 3.963 3.960 0.000 0.000 0.259 207 G C -0.345 174.482 174.900 -0.121 0.000 0.797 207 G CA -0.053 45.009 45.100 -0.064 0.000 2.032 207 G HN 0.448 nan 8.290 nan 0.000 0.614 208 Y N 1.029 121.332 120.300 0.006 0.000 2.724 208 Y HA 0.150 4.700 4.550 0.000 0.000 0.332 208 Y C 2.101 177.997 175.900 -0.005 0.000 1.276 208 Y CA -1.125 56.869 58.100 -0.177 0.000 1.597 208 Y CB 0.306 38.296 38.460 -0.783 0.000 1.584 208 Y HN 0.584 nan 8.280 nan 0.000 0.478 209 R N -1.393 119.269 120.500 0.269 0.000 2.139 209 R HA -0.188 4.152 4.340 0.000 0.000 0.243 209 R C 1.329 177.748 176.300 0.199 0.000 1.145 209 R CA 1.930 58.186 56.100 0.260 0.000 0.976 209 R CB -1.231 29.161 30.300 0.152 0.000 0.866 209 R HN 0.493 nan 8.270 nan 0.000 0.449 210 C N 0.873 120.303 119.300 0.217 0.000 2.437 210 C HA 0.024 4.484 4.460 0.000 0.000 0.283 210 C C 1.623 176.622 174.990 0.016 0.000 1.424 210 C CA 0.232 59.359 59.018 0.183 0.000 1.782 210 C CB -1.384 26.602 27.740 0.410 0.000 1.833 210 C HN 0.525 nan 8.230 nan 0.000 0.532 211 H N -1.544 117.334 119.070 -0.319 0.000 2.556 211 H HA 0.061 4.617 4.556 0.000 0.000 0.268 211 H C 0.414 175.055 175.328 -1.145 0.000 0.996 211 H CA 0.803 56.359 56.048 -0.820 0.000 1.157 211 H CB -0.270 28.909 29.762 -0.972 0.000 1.355 211 H HN 0.661 nan 8.280 nan 0.000 0.597 212 Y N -1.204 119.087 120.300 -0.014 0.000 2.768 212 Y HA 0.171 4.721 4.550 0.000 0.000 0.249 212 Y C -0.108 175.754 175.900 -0.062 0.000 1.146 212 Y CA -1.034 57.031 58.100 -0.058 0.000 1.171 212 Y CB 0.518 38.937 38.460 -0.069 0.000 1.249 212 Y HN -0.020 nan 8.280 nan 0.000 0.567 213 D N 1.057 121.460 120.400 0.006 0.000 2.232 213 D HA 0.257 4.897 4.640 0.000 0.000 0.242 213 D C -1.927 174.369 176.300 -0.007 0.000 1.093 213 D CA -2.160 51.834 54.000 -0.010 0.000 0.845 213 D CB 1.874 42.666 40.800 -0.014 0.000 1.124 213 D HN -0.122 nan 8.370 nan 0.000 0.467 214 P HA -0.204 nan 4.420 nan 0.000 0.215 214 P C 1.444 178.751 177.300 0.011 0.000 1.157 214 P CA 1.308 64.416 63.100 0.013 0.000 0.874 214 P CB 0.095 31.810 31.700 0.025 0.000 0.790 215 M N -1.387 118.224 119.600 0.018 0.000 2.175 215 M HA -0.103 4.377 4.480 0.000 0.000 0.264 215 M C 1.788 178.109 176.300 0.034 0.000 1.063 215 M CA 1.472 56.786 55.300 0.024 0.000 1.119 215 M CB -1.824 30.790 32.600 0.023 0.000 1.377 215 M HN 0.034 nan 8.290 nan 0.000 0.415 216 N N -0.014 118.709 118.700 0.038 0.000 2.188 216 N HA -0.120 4.620 4.740 0.000 0.000 0.184 216 N C 1.674 177.189 175.510 0.008 0.000 1.018 216 N CA 0.935 54.028 53.050 0.072 0.000 0.858 216 N CB -0.011 38.523 38.487 0.079 0.000 0.989 216 N HN 0.256 nan 8.380 nan 0.000 0.426 217 R N 1.053 121.528 120.500 -0.043 0.000 2.115 217 R HA 0.060 4.401 4.340 0.000 0.000 0.230 217 R C 2.001 178.289 176.300 -0.019 0.000 1.111 217 R CA 0.587 56.649 56.100 -0.064 0.000 0.976 217 R CB -0.903 29.357 30.300 -0.067 0.000 0.870 217 R HN 0.207 nan 8.270 nan 0.000 0.445 218 A N 1.087 123.908 122.820 0.003 0.000 1.930 218 A HA 0.033 4.354 4.320 0.000 0.000 0.217 218 A C 2.345 179.942 177.584 0.021 0.000 1.175 218 A CA 1.511 53.555 52.037 0.012 0.000 0.627 218 A CB -0.439 18.571 19.000 0.016 0.000 0.815 218 A HN 0.299 nan 8.150 nan 0.000 0.443 219 A N -0.519 122.325 122.820 0.040 0.000 1.898 219 A HA 0.020 4.340 4.320 0.000 0.000 0.216 219 A C 2.207 179.823 177.584 0.053 0.000 1.181 219 A CA 1.694 53.766 52.037 0.058 0.000 0.620 219 A CB -0.886 18.176 19.000 0.104 0.000 0.819 219 A HN 0.349 nan 8.150 nan 0.000 0.442 220 V N 0.264 120.212 119.914 0.056 0.000 2.343 220 V HA -0.269 3.851 4.120 0.000 0.000 0.247 220 V C 2.554 178.655 176.094 0.013 0.000 1.051 220 V CA 2.415 64.740 62.300 0.043 0.000 1.036 220 V CB -0.609 31.224 31.823 0.016 0.000 0.654 220 V HN 0.692 nan 8.190 nan 0.000 0.451 221 K N 0.383 120.786 120.400 0.004 0.000 2.026 221 K HA -0.199 4.121 4.320 0.000 0.000 0.208 221 K C 2.143 178.743 176.600 -0.000 0.000 1.048 221 K CA 1.916 58.203 56.287 -0.000 0.000 0.929 221 K CB -0.237 32.262 32.500 -0.002 0.000 0.713 221 K HN 0.530 nan 8.250 nan 0.000 0.439 222 L N -0.685 120.540 121.223 0.003 0.000 2.201 222 L HA -0.032 4.308 4.340 0.000 0.000 0.212 222 L C 1.924 178.790 176.870 -0.007 0.000 1.105 222 L CA 1.433 56.273 54.840 -0.001 0.000 0.775 222 L CB -0.449 41.611 42.059 0.003 0.000 0.913 222 L HN 0.098 nan 8.230 nan 0.000 0.440 223 I N -0.431 120.135 120.570 -0.007 0.000 2.202 223 I HA -0.153 4.017 4.170 0.000 0.000 0.242 223 I C 2.588 178.691 176.117 -0.024 0.000 1.091 223 I CA 0.808 62.096 61.300 -0.020 0.000 1.368 223 I CB -0.339 37.645 38.000 -0.027 0.000 1.058 223 I HN 0.266 nan 8.210 nan 0.000 0.410 224 R N 1.038 121.528 120.500 -0.017 0.000 2.193 224 R HA -0.127 4.213 4.340 0.000 0.000 0.229 224 R C 1.567 177.859 176.300 -0.013 0.000 1.110 224 R CA 0.942 57.033 56.100 -0.015 0.000 0.988 224 R CB -0.641 29.656 30.300 -0.005 0.000 0.871 224 R HN 0.526 nan 8.270 nan 0.000 0.458 225 E N 0.478 120.671 120.200 -0.011 0.000 2.502 225 E HA -0.052 4.298 4.350 0.000 0.000 0.194 225 E C -0.109 176.483 176.600 -0.014 0.000 1.062 225 E CA -0.194 56.199 56.400 -0.011 0.000 0.867 225 E CB -0.148 29.547 29.700 -0.008 0.000 0.888 225 E HN 0.166 nan 8.360 nan 0.000 0.510 226 N N 0.955 119.645 118.700 -0.018 0.000 2.776 226 N HA -0.235 4.505 4.740 0.000 0.000 0.249 226 N C 0.362 175.860 175.510 -0.020 0.000 1.111 226 N CA 0.651 53.688 53.050 -0.021 0.000 0.711 226 N CB -1.043 37.433 38.487 -0.019 0.000 1.065 226 N HN 0.261 nan 8.380 nan 0.000 0.556 227 Q N -0.493 119.296 119.800 -0.019 0.000 2.369 227 Q HA 0.046 4.386 4.340 0.000 0.000 0.206 227 Q C 1.342 177.330 176.000 -0.019 0.000 0.963 227 Q CA 0.944 56.736 55.803 -0.018 0.000 0.894 227 Q CB 0.223 28.952 28.738 -0.015 0.000 0.965 227 Q HN 0.630 nan 8.270 nan 0.000 0.475 228 L N -1.104 120.105 121.223 -0.022 0.000 2.616 228 L HA 0.262 4.602 4.340 0.000 0.000 0.229 228 L C 1.033 177.888 176.870 -0.026 0.000 1.110 228 L CA 0.187 55.013 54.840 -0.024 0.000 0.884 228 L CB 0.044 42.086 42.059 -0.029 0.000 1.115 228 L HN 0.232 nan 8.230 nan 0.000 0.481 229 G N 1.456 110.240 108.800 -0.026 0.000 2.584 229 G HA2 -0.318 3.642 3.960 0.000 0.000 0.229 229 G HA3 -0.318 3.642 3.960 0.000 0.000 0.229 229 G C -0.208 174.673 174.900 -0.032 0.000 1.320 229 G CA -0.291 44.793 45.100 -0.026 0.000 0.891 229 G HN 0.206 nan 8.290 nan 0.000 0.573 230 K N 0.527 120.909 120.400 -0.030 0.000 2.402 230 K HA 0.345 4.665 4.320 0.000 0.000 0.285 230 K C 0.814 177.386 176.600 -0.046 0.000 1.054 230 K CA -0.299 55.966 56.287 -0.036 0.000 1.001 230 K CB -0.256 32.227 32.500 -0.028 0.000 0.946 230 K HN 0.445 nan 8.250 nan 0.000 0.473 231 L N 4.067 125.251 121.223 -0.064 0.000 2.410 231 L HA 0.136 4.476 4.340 0.000 0.000 0.273 231 L C 1.309 178.131 176.870 -0.079 0.000 1.152 231 L CA 0.064 54.853 54.840 -0.085 0.000 0.855 231 L CB 0.894 42.876 42.059 -0.129 0.000 1.129 231 L HN 0.991 nan 8.230 nan 0.000 0.463 232 G N 3.036 111.795 108.800 -0.069 0.000 2.599 232 G HA2 0.255 4.215 3.960 0.000 0.000 0.196 232 G HA3 0.255 4.215 3.960 0.000 0.000 0.196 232 G C -0.164 174.711 174.900 -0.042 0.000 1.148 232 G CA 0.030 45.102 45.100 -0.048 0.000 0.809 232 G HN 0.439 nan 8.290 nan 0.000 0.764 233 M N 1.715 121.283 119.600 -0.054 0.000 2.206 233 M HA 0.618 5.098 4.480 0.000 0.000 0.272 233 M C -1.901 174.349 176.300 -0.083 0.000 1.012 233 M CA -0.546 54.732 55.300 -0.037 0.000 0.986 233 M CB 2.164 34.770 32.600 0.009 0.000 1.740 233 M HN -0.176 nan 8.290 nan 0.000 0.472 234 V N 3.733 123.573 119.914 -0.124 0.000 2.513 234 V HA 0.809 4.929 4.120 0.000 0.000 0.299 234 V C -0.290 175.634 176.094 -0.283 0.000 1.035 234 V CA -0.425 61.759 62.300 -0.193 0.000 0.889 234 V CB 2.197 33.869 31.823 -0.251 0.000 0.988 234 V HN 0.876 nan 8.190 nan 0.000 0.440 235 T N 2.880 117.246 114.554 -0.314 0.000 2.861 235 T HA 0.703 5.053 4.350 0.000 0.000 0.287 235 T C -0.239 174.298 174.700 -0.271 0.000 1.003 235 T CA -0.571 61.233 62.100 -0.493 0.000 0.977 235 T CB 1.725 70.306 68.868 -0.478 0.000 0.996 235 T HN 0.934 nan 8.240 nan 0.000 0.448 236 T N -0.114 114.268 114.554 -0.287 0.000 2.909 236 T HA 0.756 5.106 4.350 0.000 0.000 0.299 236 T C -1.899 172.776 174.700 -0.041 0.000 1.073 236 T CA -0.832 61.236 62.100 -0.052 0.000 0.999 236 T CB 2.249 71.004 68.868 -0.189 0.000 1.098 236 T HN 0.389 nan 8.240 nan 0.000 0.477 237 D N 1.585 122.067 120.400 0.138 0.000 2.990 237 D HA 0.406 5.047 4.640 0.000 0.000 0.227 237 D C -1.382 175.004 176.300 0.144 0.000 1.249 237 D CA -0.466 53.578 54.000 0.073 0.000 0.891 237 D CB 2.157 42.969 40.800 0.019 0.000 1.647 237 D HN 0.678 nan 8.370 nan 0.000 0.530 238 N N 0.405 119.194 118.700 0.148 0.000 2.480 238 N HA 0.532 5.272 4.740 0.000 0.000 0.289 238 N C -1.435 174.134 175.510 0.098 0.000 1.073 238 N CA -0.444 52.689 53.050 0.138 0.000 0.885 238 N CB 1.929 40.564 38.487 0.247 0.000 1.421 238 N HN 0.063 nan 8.380 nan 0.000 0.503 239 S N 0.820 116.555 115.700 0.058 0.000 2.579 239 S HA 0.693 5.163 4.470 0.000 0.000 0.272 239 S C -1.782 172.857 174.600 0.066 0.000 1.141 239 S CA -0.788 57.453 58.200 0.069 0.000 0.843 239 S CB 2.310 65.543 63.200 0.055 0.000 1.122 239 S HN 0.424 nan 8.310 nan 0.000 0.468 240 D N 0.744 121.212 120.400 0.113 0.000 2.747 240 D HA 0.158 4.798 4.640 0.000 0.000 0.218 240 D C -1.202 175.179 176.300 0.135 0.000 1.230 240 D CA -0.327 53.730 54.000 0.094 0.000 0.774 240 D CB 1.945 42.784 40.800 0.066 0.000 1.667 240 D HN 0.306 nan 8.370 nan 0.000 0.499 241 V N 3.018 122.983 119.914 0.085 0.000 2.485 241 V HA 0.014 4.134 4.120 0.000 0.000 0.287 241 V C 0.938 177.049 176.094 0.028 0.000 1.022 241 V CA 0.174 62.522 62.300 0.080 0.000 1.067 241 V CB 0.455 32.307 31.823 0.049 0.000 0.967 241 V HN 0.512 nan 8.190 nan 0.000 0.479 242 M N 5.707 125.315 119.600 0.014 0.000 2.227 242 M HA 0.240 4.720 4.480 0.000 0.000 0.349 242 M C -0.352 175.863 176.300 -0.141 0.000 1.443 242 M CA 0.110 55.311 55.300 -0.165 0.000 1.110 242 M CB 0.264 32.682 32.600 -0.304 0.000 1.773 242 M HN 0.630 nan 8.290 nan 0.000 0.463 243 D N 4.271 124.581 120.400 -0.149 0.000 2.441 243 D HA 0.134 4.774 4.640 0.000 0.000 0.231 243 D C 0.584 176.796 176.300 -0.146 0.000 1.073 243 D CA -0.115 53.814 54.000 -0.119 0.000 0.850 243 D CB 1.006 41.760 40.800 -0.077 0.000 1.062 243 D HN 0.765 nan 8.370 nan 0.000 0.524 244 Q N 2.715 122.420 119.800 -0.158 0.000 2.500 244 Q HA -0.095 4.245 4.340 0.000 0.000 0.213 244 Q C 0.058 175.995 176.000 -0.106 0.000 0.974 244 Q CA 0.907 56.617 55.803 -0.155 0.000 0.918 244 Q CB -0.360 28.279 28.738 -0.165 0.000 0.980 244 Q HN 0.519 nan 8.270 nan 0.000 0.505 245 N N 0.921 119.570 118.700 -0.084 0.000 2.463 245 N HA -0.047 4.693 4.740 0.000 0.000 0.181 245 N C -0.298 175.183 175.510 -0.047 0.000 1.078 245 N CA 0.010 53.026 53.050 -0.056 0.000 0.902 245 N CB 0.225 38.685 38.487 -0.044 0.000 0.970 245 N HN 0.185 nan 8.380 nan 0.000 0.451 246 D N 1.372 121.734 120.400 -0.062 0.000 2.325 246 D HA 0.064 4.704 4.640 0.000 0.000 0.251 246 D C -1.450 174.820 176.300 -0.050 0.000 1.196 246 D CA -2.442 51.529 54.000 -0.049 0.000 0.866 246 D CB 1.341 42.104 40.800 -0.062 0.000 1.101 246 D HN 0.045 nan 8.370 nan 0.000 0.476 247 P HA -0.203 nan 4.420 nan 0.000 0.217 247 P C 0.997 178.314 177.300 0.028 0.000 1.148 247 P CA 1.176 64.286 63.100 0.016 0.000 0.828 247 P CB 0.185 31.910 31.700 0.041 0.000 0.783 248 A N 0.114 122.942 122.820 0.014 0.000 1.933 248 A HA -0.178 4.142 4.320 0.000 0.000 0.218 248 A C 2.249 179.656 177.584 -0.295 0.000 1.175 248 A CA 1.349 53.392 52.037 0.009 0.000 0.628 248 A CB -0.979 18.048 19.000 0.046 0.000 0.814 248 A HN 0.129 nan 8.150 nan 0.000 0.444 249 Q N -0.306 119.325 119.800 -0.280 0.000 2.432 249 Q HA -0.068 4.273 4.340 0.000 0.000 0.205 249 Q C 1.847 177.609 176.000 -0.397 0.000 0.945 249 Q CA 0.873 56.426 55.803 -0.416 0.000 0.924 249 Q CB -0.294 28.261 28.738 -0.306 0.000 1.016 249 Q HN 0.817 nan 8.270 nan 0.000 0.503 250 Q N -0.022 119.634 119.800 -0.239 0.000 2.124 250 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 250 Q C 1.898 177.867 176.000 -0.052 0.000 0.977 250 Q CA 1.422 57.154 55.803 -0.119 0.000 0.850 250 Q CB -0.194 28.530 28.738 -0.022 0.000 0.901 250 Q HN 0.643 nan 8.270 nan 0.000 0.429 251 W N 0.066 121.352 121.300 -0.023 0.000 2.770 251 W HA 0.095 4.756 4.660 0.000 0.000 0.256 251 W C 0.976 177.491 176.519 -0.006 0.000 1.291 251 W CA -0.065 57.270 57.345 -0.016 0.000 1.396 251 W CB -0.286 29.165 29.460 -0.015 0.000 1.114 251 W HN 0.003 nan 8.180 nan 0.000 0.637 252 R N 1.083 121.224 120.500 -0.598 0.000 2.235 252 R HA 0.024 4.364 4.340 0.000 0.000 0.213 252 R C 2.060 178.286 176.300 -0.123 0.000 1.059 252 R CA 0.881 56.671 56.100 -0.517 0.000 0.997 252 R CB -0.199 29.648 30.300 -0.756 0.000 0.884 252 R HN 0.286 nan 8.270 nan 0.000 0.462 253 L N 0.213 121.372 121.223 -0.107 0.000 2.592 253 L HA 0.120 4.460 4.340 0.000 0.000 0.227 253 L C 0.385 177.272 176.870 0.028 0.000 1.127 253 L CA 0.075 54.894 54.840 -0.034 0.000 0.884 253 L CB 0.018 42.016 42.059 -0.103 0.000 1.065 253 L HN -0.065 nan 8.230 nan 0.000 0.457 254 R N 0.687 121.230 120.500 0.071 0.000 2.207 254 R HA 0.176 4.516 4.340 0.000 0.000 0.334 254 R C 0.806 177.167 176.300 0.102 0.000 1.013 254 R CA -0.314 55.837 56.100 0.086 0.000 0.858 254 R CB 1.577 31.944 30.300 0.112 0.000 1.094 254 R HN -0.032 nan 8.270 nan 0.000 0.457 255 R N 2.542 123.079 120.500 0.062 0.000 2.094 255 R HA -0.211 4.129 4.340 0.000 0.000 0.239 255 R C 1.681 178.012 176.300 0.051 0.000 1.137 255 R CA 2.278 58.405 56.100 0.045 0.000 0.943 255 R CB -0.153 30.152 30.300 0.009 0.000 0.850 255 R HN 0.745 nan 8.270 nan 0.000 0.433 256 E N -0.486 119.738 120.200 0.040 0.000 2.118 256 E HA -0.200 4.150 4.350 0.000 0.000 0.195 256 E C 1.753 178.372 176.600 0.030 0.000 0.992 256 E CA 1.504 57.919 56.400 0.026 0.000 0.804 256 E CB -0.046 29.663 29.700 0.016 0.000 0.741 256 E HN 0.422 nan 8.360 nan 0.000 0.458 257 L N -0.578 120.691 121.223 0.076 0.000 2.202 257 L HA 0.093 4.433 4.340 0.000 0.000 0.205 257 L C 2.389 179.352 176.870 0.155 0.000 1.083 257 L CA 0.778 55.662 54.840 0.074 0.000 0.790 257 L CB -0.055 42.094 42.059 0.151 0.000 0.942 257 L HN 0.141 nan 8.230 nan 0.000 0.452 258 A N -0.883 122.117 122.820 0.300 0.000 1.984 258 A HA 0.264 4.584 4.320 0.000 0.000 0.214 258 A C 1.926 179.627 177.584 0.196 0.000 1.173 258 A CA 1.057 53.327 52.037 0.387 0.000 0.673 258 A CB -0.317 18.884 19.000 0.333 0.000 0.830 258 A HN 0.469 nan 8.150 nan 0.000 0.453 259 G N -2.642 106.228 108.800 0.118 0.000 2.225 259 G HA2 0.222 4.182 3.960 0.000 0.000 0.254 259 G HA3 0.222 4.182 3.960 0.000 0.000 0.254 259 G C 1.033 175.992 174.900 0.098 0.000 0.988 259 G CA 0.638 45.787 45.100 0.082 0.000 0.625 259 G HN 2.158 nan 8.290 nan 0.000 0.527 260 G N -1.950 106.922 108.800 0.119 0.000 2.315 260 G HA2 0.656 4.616 3.960 0.000 0.000 0.294 260 G HA3 0.656 4.616 3.960 0.000 0.000 0.294 260 G C 0.360 175.351 174.900 0.153 0.000 1.300 260 G CA 0.822 45.980 45.100 0.096 0.000 0.843 260 G HN 1.484 nan 8.290 nan 0.000 0.527 261 G N -0.751 108.132 108.800 0.139 0.000 2.975 261 G HA2 0.494 4.455 3.960 0.000 0.000 0.159 261 G HA3 0.494 4.455 3.960 0.000 0.000 0.159 261 G C 1.896 176.735 174.900 -0.103 0.000 1.525 261 G CA 1.556 46.726 45.100 0.116 0.000 1.075 261 G HN 1.832 nan 8.290 nan 0.000 0.574 262 S N -0.661 114.659 115.700 -0.635 0.000 2.420 262 S HA -0.177 4.293 4.470 0.000 0.000 0.237 262 S C 2.310 176.758 174.600 -0.252 0.000 1.023 262 S CA 1.716 59.416 58.200 -0.834 0.000 0.991 262 S CB -0.347 62.300 63.200 -0.922 0.000 0.792 262 S HN 0.408 nan 8.310 nan 0.000 0.488 263 L N 0.920 122.063 121.223 -0.134 0.000 2.027 263 L HA 0.139 4.480 4.340 0.000 0.000 0.206 263 L C 2.508 179.283 176.870 -0.158 0.000 1.074 263 L CA 1.813 56.535 54.840 -0.197 0.000 0.745 263 L CB -0.827 41.014 42.059 -0.364 0.000 0.898 263 L HN 0.235 nan 8.230 nan 0.000 0.433 264 M N -0.751 118.825 119.600 -0.040 0.000 2.159 264 M HA -0.189 4.291 4.480 0.000 0.000 0.263 264 M C 1.955 178.282 176.300 0.045 0.000 1.063 264 M CA 1.778 57.085 55.300 0.012 0.000 1.110 264 M CB -1.135 31.538 32.600 0.122 0.000 1.374 264 M HN 0.398 nan 8.290 nan 0.000 0.411 265 D N 0.068 120.516 120.400 0.080 0.000 2.144 265 D HA -0.019 4.621 4.640 0.000 0.000 0.207 265 D C 1.786 178.195 176.300 0.183 0.000 0.970 265 D CA 1.130 55.219 54.000 0.149 0.000 0.853 265 D CB 0.304 41.249 40.800 0.242 0.000 1.007 265 D HN 0.471 nan 8.370 nan 0.000 0.469 266 I N -4.383 116.288 120.570 0.168 0.000 4.471 266 I HA 0.461 4.631 4.170 0.000 0.000 0.326 266 I C 2.005 178.313 176.117 0.319 0.000 1.300 266 I CA 0.083 61.578 61.300 0.324 0.000 1.237 266 I CB 0.083 38.233 38.000 0.250 0.000 1.195 266 I HN -0.024 nan 8.210 nan 0.000 0.427 267 G N 2.331 111.225 108.800 0.157 0.000 2.448 267 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 267 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 267 G C 1.604 176.554 174.900 0.084 0.000 1.127 267 G CA 0.894 46.118 45.100 0.208 0.000 0.766 267 G HN 0.494 nan 8.290 nan 0.000 0.552 268 I N -0.797 119.755 120.570 -0.031 0.000 2.399 268 I HA -0.237 3.933 4.170 0.000 0.000 0.254 268 I C 2.277 178.388 176.117 -0.010 0.000 1.146 268 I CA 1.189 62.433 61.300 -0.093 0.000 1.412 268 I CB 0.014 37.943 38.000 -0.119 0.000 1.076 268 I HN 0.252 nan 8.210 nan 0.000 0.432 269 Y N 0.687 121.104 120.300 0.195 0.000 2.163 269 Y HA -0.115 4.436 4.550 0.000 0.000 0.288 269 Y C 2.592 178.641 175.900 0.247 0.000 1.136 269 Y CA 1.706 59.983 58.100 0.294 0.000 1.147 269 Y CB -1.123 37.544 38.460 0.345 0.000 0.987 269 Y HN 0.182 nan 8.280 nan 0.000 0.509 270 G N -0.322 108.714 108.800 0.393 0.000 2.402 270 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 270 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 270 G C 1.649 176.529 174.900 -0.034 0.000 1.162 270 G CA 1.004 46.129 45.100 0.041 0.000 0.777 270 G HN 0.320 nan 8.290 nan 0.000 0.539 271 L N 1.294 122.595 121.223 0.131 0.000 1.976 271 L HA -0.063 4.277 4.340 0.000 0.000 0.209 271 L C 2.266 179.097 176.870 -0.066 0.000 1.071 271 L CA 2.506 57.363 54.840 0.029 0.000 0.746 271 L CB -0.863 41.084 42.059 -0.186 0.000 0.890 271 L HN 0.271 nan 8.230 nan 0.000 0.432 272 N N -0.338 118.322 118.700 -0.067 0.000 2.166 272 N HA -0.159 4.581 4.740 0.000 0.000 0.186 272 N C 1.782 177.118 175.510 -0.290 0.000 1.019 272 N CA 1.434 54.442 53.050 -0.069 0.000 0.856 272 N CB -0.236 38.245 38.487 -0.010 0.000 0.993 272 N HN 0.564 nan 8.380 nan 0.000 0.426 273 G N -0.270 108.250 108.800 -0.467 0.000 2.402 273 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 273 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 273 G C 1.524 175.822 174.900 -1.004 0.000 1.162 273 G CA 1.278 45.697 45.100 -1.134 0.000 0.777 273 G HN 0.335 nan 8.290 nan 0.000 0.539 274 T N 0.758 114.935 114.554 -0.629 0.000 2.759 274 T HA -0.101 4.250 4.350 0.000 0.000 0.269 274 T C 2.498 176.955 174.700 -0.404 0.000 1.042 274 T CA 1.240 63.069 62.100 -0.452 0.000 1.140 274 T CB -0.130 68.624 68.868 -0.190 0.000 0.864 274 T HN 0.291 nan 8.240 nan 0.000 0.455 275 R N 0.463 120.804 120.500 -0.264 0.000 2.070 275 R HA -0.098 4.242 4.340 0.000 0.000 0.233 275 R C 2.500 178.584 176.300 -0.360 0.000 1.137 275 R CA 1.862 57.869 56.100 -0.156 0.000 0.945 275 R CB -0.557 29.789 30.300 0.076 0.000 0.845 275 R HN 0.671 nan 8.270 nan 0.000 0.430 276 Y N -0.351 119.836 120.300 -0.188 0.000 2.457 276 Y HA 0.108 4.658 4.550 0.000 0.000 0.292 276 Y C 1.674 177.422 175.900 -0.255 0.000 1.125 276 Y CA 0.346 58.317 58.100 -0.215 0.000 1.254 276 Y CB -0.608 37.829 38.460 -0.039 0.000 1.012 276 Y HN -0.084 nan 8.280 nan 0.000 0.555 277 L N -0.125 120.976 121.223 -0.204 0.000 2.095 277 L HA -0.061 4.279 4.340 0.000 0.000 0.204 277 L C 2.310 179.040 176.870 -0.234 0.000 1.080 277 L CA 0.886 55.648 54.840 -0.131 0.000 0.759 277 L CB -0.378 41.564 42.059 -0.194 0.000 0.914 277 L HN 0.265 nan 8.230 nan 0.000 0.439 278 L N -0.415 120.575 121.223 -0.388 0.000 2.240 278 L HA 0.052 4.392 4.340 0.000 0.000 0.211 278 L C 1.412 178.036 176.870 -0.410 0.000 1.106 278 L CA 0.745 55.325 54.840 -0.433 0.000 0.793 278 L CB -0.593 41.048 42.059 -0.697 0.000 0.927 278 L HN 0.523 nan 8.230 nan 0.000 0.446 279 G N 1.212 109.654 108.800 -0.597 0.000 2.198 279 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 279 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 279 G C -0.014 174.478 174.900 -0.680 0.000 1.042 279 G CA 0.638 45.239 45.100 -0.832 0.000 0.791 279 G HN 0.577 nan 8.290 nan 0.000 0.502 280 E N -1.712 118.161 120.200 -0.546 0.000 2.447 280 E HA 0.700 5.050 4.350 0.000 0.000 0.279 280 E C -1.246 175.487 176.600 0.221 0.000 1.053 280 E CA -1.309 55.066 56.400 -0.040 0.000 0.840 280 E CB 0.950 30.675 29.700 0.042 0.000 1.409 280 E HN -0.007 nan 8.360 nan 0.000 0.461 281 E N 1.111 121.494 120.200 0.305 0.000 2.202 281 E HA 0.380 4.730 4.350 0.000 0.000 0.272 281 E C -2.302 174.225 176.600 -0.122 0.000 0.951 281 E CA -2.310 54.218 56.400 0.214 0.000 0.813 281 E CB 1.362 31.167 29.700 0.175 0.000 1.151 281 E HN 0.341 nan 8.360 nan 0.000 0.398 282 P HA 0.162 nan 4.420 nan 0.000 0.275 282 P C 0.631 177.569 177.300 -0.603 0.000 1.228 282 P CA -0.012 62.430 63.100 -1.097 0.000 0.786 282 P CB 0.726 31.827 31.700 -0.998 0.000 0.927 283 I N -0.832 119.448 120.570 -0.485 0.000 3.968 283 I HA 0.307 4.477 4.170 0.000 0.000 0.328 283 I C 0.283 176.209 176.117 -0.318 0.000 1.290 283 I CA -0.070 61.020 61.300 -0.351 0.000 1.163 283 I CB -0.070 37.802 38.000 -0.213 0.000 1.024 283 I HN 0.348 nan 8.210 nan 0.000 0.413 284 E N 1.458 121.468 120.200 -0.316 0.000 2.400 284 E HA 0.554 4.904 4.350 0.000 0.000 0.285 284 E C -1.166 175.322 176.600 -0.186 0.000 1.005 284 E CA -1.039 55.229 56.400 -0.220 0.000 0.816 284 E CB 2.116 31.733 29.700 -0.138 0.000 1.220 284 E HN 0.036 nan 8.360 nan 0.000 0.426 285 V N -0.466 119.375 119.914 -0.121 0.000 2.914 285 V HA 0.832 4.953 4.120 0.000 0.000 0.314 285 V C -0.760 175.339 176.094 0.008 0.000 1.084 285 V CA -0.898 61.373 62.300 -0.049 0.000 0.963 285 V CB 1.906 33.701 31.823 -0.046 0.000 1.025 285 V HN 0.814 nan 8.190 nan 0.000 0.432 286 R N 1.625 122.160 120.500 0.058 0.000 2.725 286 R HA 0.954 5.294 4.340 0.000 0.000 0.277 286 R C -0.815 175.569 176.300 0.139 0.000 0.987 286 R CA -0.222 55.924 56.100 0.077 0.000 0.901 286 R CB 2.397 32.729 30.300 0.053 0.000 1.207 286 R HN 1.324 nan 8.270 nan 0.000 0.463 287 A N 1.316 124.232 122.820 0.159 0.000 2.601 287 A HA 0.647 4.967 4.320 0.000 0.000 0.291 287 A C -2.268 175.476 177.584 0.267 0.000 1.075 287 A CA -0.555 51.616 52.037 0.223 0.000 0.671 287 A CB 1.697 20.839 19.000 0.236 0.000 1.277 287 A HN 0.637 nan 8.150 nan 0.000 0.417 288 Y N -0.233 120.144 120.300 0.128 0.000 2.544 288 Y HA 0.745 5.295 4.550 0.000 0.000 0.342 288 Y C -0.575 175.405 175.900 0.133 0.000 1.062 288 Y CA -0.001 58.164 58.100 0.108 0.000 1.023 288 Y CB 2.059 40.561 38.460 0.071 0.000 1.308 288 Y HN 1.116 nan 8.280 nan 0.000 0.457 289 T N 4.711 118.802 114.554 -0.771 0.000 2.916 289 T HA 0.611 4.961 4.350 0.000 0.000 0.305 289 T C -2.546 171.726 174.700 -0.714 0.000 1.119 289 T CA -0.346 61.420 62.100 -0.555 0.000 1.008 289 T CB 0.990 69.747 68.868 -0.186 0.000 1.129 289 T HN 0.630 nan 8.240 nan 0.000 0.480 290 Y N 1.676 121.673 120.300 -0.505 0.000 2.519 290 Y HA 0.658 5.209 4.550 0.000 0.000 0.336 290 Y C -1.378 174.405 175.900 -0.195 0.000 1.089 290 Y CA -0.539 57.382 58.100 -0.299 0.000 1.025 290 Y CB 2.022 40.378 38.460 -0.173 0.000 1.318 290 Y HN 0.688 nan 8.280 nan 0.000 0.452 291 S N 3.847 118.898 115.700 -1.082 0.000 2.540 291 S HA 0.186 4.656 4.470 0.000 0.000 0.275 291 S C -1.859 172.220 174.600 -0.868 0.000 1.123 291 S CA -0.924 56.789 58.200 -0.812 0.000 0.907 291 S CB 1.585 64.519 63.200 -0.443 0.000 1.081 291 S HN 0.704 nan 8.310 nan 0.000 0.476 292 D N 3.637 123.797 120.400 -0.400 0.000 2.426 292 D HA 0.077 4.717 4.640 0.000 0.000 0.261 292 D C -0.964 175.316 176.300 -0.033 0.000 1.245 292 D CA -1.473 52.455 54.000 -0.119 0.000 0.917 292 D CB 0.919 41.773 40.800 0.090 0.000 1.123 292 D HN 0.139 nan 8.370 nan 0.000 0.508 293 P HA -0.141 nan 4.420 nan 0.000 0.221 293 P C 0.193 177.508 177.300 0.025 0.000 1.145 293 P CA 1.049 64.151 63.100 0.005 0.000 0.795 293 P CB 0.230 31.949 31.700 0.032 0.000 0.775 294 N N -0.773 117.949 118.700 0.035 0.000 2.280 294 N HA 0.000 4.740 4.740 0.000 0.000 0.192 294 N C 0.403 175.918 175.510 0.007 0.000 1.109 294 N CA -0.234 52.830 53.050 0.024 0.000 0.855 294 N CB 0.038 38.544 38.487 0.032 0.000 0.974 294 N HN 0.055 nan 8.380 nan 0.000 0.482 295 D N 1.610 122.022 120.400 0.019 0.000 2.316 295 D HA -0.021 4.619 4.640 0.000 0.000 0.245 295 D C 0.885 177.098 176.300 -0.145 0.000 1.171 295 D CA -0.106 53.867 54.000 -0.047 0.000 0.856 295 D CB 0.975 41.795 40.800 0.034 0.000 1.090 295 D HN 0.340 nan 8.370 nan 0.000 0.476 296 E N 3.269 123.368 120.200 -0.169 0.000 2.333 296 E HA -0.195 4.155 4.350 0.000 0.000 0.198 296 E C 1.253 177.685 176.600 -0.280 0.000 1.007 296 E CA 0.750 57.046 56.400 -0.173 0.000 0.845 296 E CB 0.042 29.663 29.700 -0.132 0.000 0.766 296 E HN 0.388 nan 8.360 nan 0.000 0.507 297 R N -0.089 120.087 120.500 -0.539 0.000 2.148 297 R HA -0.018 4.322 4.340 0.000 0.000 0.227 297 R C 0.407 176.314 176.300 -0.654 0.000 1.103 297 R CA 0.991 56.634 56.100 -0.763 0.000 0.983 297 R CB -0.037 29.495 30.300 -1.279 0.000 0.874 297 R HN 0.229 nan 8.270 nan 0.000 0.451 298 F N -0.560 119.372 119.950 -0.030 0.000 2.923 298 F HA 0.197 4.724 4.527 0.000 0.000 0.314 298 F C 1.283 177.058 175.800 -0.041 0.000 1.196 298 F CA -0.753 57.232 58.000 -0.025 0.000 1.320 298 F CB 0.072 39.050 39.000 -0.036 0.000 0.953 298 F HN -0.285 nan 8.300 nan 0.000 0.505 299 V N -0.209 119.733 119.914 0.046 0.000 2.427 299 V HA -0.183 3.938 4.120 0.000 0.000 0.248 299 V C 1.774 177.885 176.094 0.029 0.000 1.051 299 V CA 2.004 64.318 62.300 0.023 0.000 1.048 299 V CB -0.232 31.584 31.823 -0.011 0.000 0.666 299 V HN 0.428 nan 8.190 nan 0.000 0.456 300 E N -0.568 119.656 120.200 0.039 0.000 2.364 300 E HA 0.167 4.517 4.350 0.000 0.000 0.203 300 E C 0.356 176.974 176.600 0.029 0.000 0.888 300 E CA 0.333 56.748 56.400 0.025 0.000 0.989 300 E CB 1.323 31.036 29.700 0.021 0.000 0.985 300 E HN 0.540 nan 8.360 nan 0.000 0.499 301 V N 0.339 120.307 119.914 0.090 0.000 2.960 301 V HA 0.368 4.488 4.120 0.000 0.000 0.315 301 V C -0.249 175.917 176.094 0.120 0.000 1.087 301 V CA -1.187 61.168 62.300 0.091 0.000 0.982 301 V CB 1.994 33.916 31.823 0.164 0.000 1.039 301 V HN 0.067 nan 8.190 nan 0.000 0.437 302 E N 1.990 122.191 120.200 0.002 0.000 2.383 302 E HA 0.099 4.449 4.350 0.000 0.000 0.264 302 E C -0.239 176.228 176.600 -0.222 0.000 1.050 302 E CA 0.156 56.490 56.400 -0.109 0.000 0.896 302 E CB 1.721 31.354 29.700 -0.112 0.000 0.982 302 E HN 0.871 nan 8.360 nan 0.000 0.424 303 D N 3.101 123.151 120.400 -0.583 0.000 2.255 303 D HA -0.017 4.624 4.640 0.000 0.000 0.224 303 D C -0.109 175.922 176.300 -0.448 0.000 0.997 303 D CA 0.855 54.315 54.000 -0.900 0.000 0.906 303 D CB 0.400 40.187 40.800 -1.689 0.000 1.047 303 D HN 0.415 nan 8.370 nan 0.000 0.458 304 R N -0.099 120.200 120.500 -0.335 0.000 2.562 304 R HA 0.641 4.981 4.340 0.000 0.000 0.298 304 R C -0.887 175.362 176.300 -0.084 0.000 0.961 304 R CA -0.632 55.378 56.100 -0.150 0.000 0.881 304 R CB 2.511 32.766 30.300 -0.075 0.000 1.159 304 R HN 0.222 nan 8.270 nan 0.000 0.450 305 I N 3.408 123.992 120.570 0.025 0.000 2.656 305 I HA 0.465 4.636 4.170 0.000 0.000 0.292 305 I C -1.474 174.784 176.117 0.235 0.000 1.144 305 I CA -0.829 60.541 61.300 0.117 0.000 1.038 305 I CB 1.746 39.852 38.000 0.176 0.000 1.244 305 I HN 0.588 nan 8.210 nan 0.000 0.420 306 I N 6.870 127.559 120.570 0.199 0.000 2.433 306 I HA 0.467 4.637 4.170 0.000 0.000 0.292 306 I C -1.489 174.760 176.117 0.220 0.000 1.001 306 I CA -0.423 60.927 61.300 0.082 0.000 1.119 306 I CB 1.536 39.573 38.000 0.060 0.000 1.289 306 I HN 0.631 nan 8.210 nan 0.000 0.438 307 W N 5.717 127.043 121.300 0.044 0.000 3.022 307 W HA 0.707 5.368 4.660 0.000 0.000 0.335 307 W C -1.594 174.950 176.519 0.042 0.000 1.133 307 W CA -0.749 56.613 57.345 0.028 0.000 1.219 307 W CB 0.615 30.065 29.460 -0.017 0.000 1.409 307 W HN 0.499 nan 8.180 nan 0.000 0.507 308 Q N 3.270 123.157 119.800 0.145 0.000 2.394 308 Q HA 0.831 5.172 4.340 0.000 0.000 0.273 308 Q C -0.969 175.101 176.000 0.117 0.000 1.089 308 Q CA -1.103 54.752 55.803 0.086 0.000 0.812 308 Q CB 2.989 31.759 28.738 0.053 0.000 1.353 308 Q HN 0.737 nan 8.270 nan 0.000 0.438 309 M N 1.231 120.896 119.600 0.109 0.000 2.593 309 M HA 0.596 5.076 4.480 0.000 0.000 0.290 309 M C -0.993 175.315 176.300 0.012 0.000 1.244 309 M CA -0.810 54.491 55.300 0.003 0.000 0.857 309 M CB 3.180 35.729 32.600 -0.085 0.000 1.738 309 M HN 0.710 nan 8.290 nan 0.000 0.461 310 R N 0.890 121.306 120.500 -0.140 0.000 2.599 310 R HA 0.738 5.079 4.340 0.000 0.000 0.295 310 R C -1.996 174.170 176.300 -0.224 0.000 0.963 310 R CA -0.328 55.751 56.100 -0.035 0.000 0.883 310 R CB 1.460 31.737 30.300 -0.038 0.000 1.171 310 R HN 0.543 nan 8.270 nan 0.000 0.450 311 F N 1.727 121.642 119.950 -0.058 0.000 2.497 311 F HA 0.407 4.934 4.527 0.000 0.000 0.331 311 F C 1.472 177.237 175.800 -0.057 0.000 1.060 311 F CA -1.079 56.881 58.000 -0.067 0.000 0.989 311 F CB 1.166 40.122 39.000 -0.074 0.000 1.245 311 F HN 0.498 nan 8.300 nan 0.000 0.486 312 R N 0.627 121.188 120.500 0.102 0.000 2.193 312 R HA -0.121 4.219 4.340 0.000 0.000 0.229 312 R C 1.805 178.136 176.300 0.051 0.000 1.110 312 R CA 1.753 57.880 56.100 0.045 0.000 0.988 312 R CB -0.668 29.647 30.300 0.026 0.000 0.871 312 R HN 0.656 nan 8.270 nan 0.000 0.458 313 S N -2.214 113.531 115.700 0.074 0.000 2.527 313 S HA 0.173 4.643 4.470 0.000 0.000 0.222 313 S C 1.445 176.062 174.600 0.028 0.000 0.985 313 S CA 0.480 58.699 58.200 0.033 0.000 0.921 313 S CB 0.242 63.445 63.200 0.005 0.000 0.772 313 S HN 0.526 nan 8.310 nan 0.000 0.529 314 G N 0.606 109.439 108.800 0.054 0.000 2.218 314 G HA2 -0.052 3.908 3.960 0.000 0.000 0.216 314 G HA3 -0.052 3.908 3.960 0.000 0.000 0.216 314 G C 0.300 175.231 174.900 0.052 0.000 0.994 314 G CA -0.138 44.986 45.100 0.041 0.000 0.637 314 G HN 1.231 nan 8.290 nan 0.000 0.505 315 A N 0.382 123.234 122.820 0.054 0.000 2.466 315 A HA 0.687 5.007 4.320 0.000 0.000 0.238 315 A C 0.498 178.163 177.584 0.135 0.000 1.074 315 A CA 0.547 52.594 52.037 0.017 0.000 0.774 315 A CB 0.285 19.203 19.000 -0.138 0.000 1.015 315 A HN 0.926 nan 8.150 nan 0.000 0.498 316 L N 0.825 122.099 121.223 0.085 0.000 2.279 316 L HA 0.759 5.099 4.340 0.000 0.000 0.262 316 L C 0.257 177.197 176.870 0.115 0.000 1.019 316 L CA -0.567 54.360 54.840 0.144 0.000 0.823 316 L CB 2.343 44.453 42.059 0.085 0.000 1.358 316 L HN 0.929 nan 8.230 nan 0.000 0.432 317 S N -0.767 115.028 115.700 0.158 0.000 2.537 317 S HA 0.653 5.123 4.470 0.000 0.000 0.270 317 S C -1.378 173.266 174.600 0.073 0.000 1.142 317 S CA -0.862 57.383 58.200 0.075 0.000 0.870 317 S CB 1.782 65.048 63.200 0.110 0.000 1.112 317 S HN 0.814 nan 8.310 nan 0.000 0.466 318 H N -0.634 118.357 119.070 -0.133 0.000 2.877 318 H HA 0.855 5.411 4.556 0.000 0.000 0.347 318 H C -0.210 174.885 175.328 -0.388 0.000 1.042 318 H CA -0.652 55.252 56.048 -0.240 0.000 1.276 318 H CB 1.239 30.904 29.762 -0.162 0.000 1.681 318 H HN 1.001 nan 8.280 nan 0.000 0.521 319 G N 0.980 109.334 108.800 -0.743 0.000 2.725 319 G HA2 0.815 4.775 3.960 0.000 0.000 0.288 319 G HA3 0.815 4.775 3.960 0.000 0.000 0.288 319 G C -1.615 172.490 174.900 -1.325 0.000 1.399 319 G CA -0.738 43.783 45.100 -0.965 0.000 0.859 319 G HN 1.077 nan 8.290 nan 0.000 0.479 320 A N -0.587 121.667 122.820 -0.944 0.000 2.612 320 A HA 0.899 5.219 4.320 0.000 0.000 0.293 320 A C -0.411 177.148 177.584 -0.042 0.000 1.075 320 A CA 0.116 51.833 52.037 -0.533 0.000 0.680 320 A CB 1.365 20.235 19.000 -0.218 0.000 1.279 320 A HN 2.099 nan 8.150 nan 0.000 0.411 321 S N -0.145 115.673 115.700 0.198 0.000 2.570 321 S HA 0.899 5.369 4.470 0.000 0.000 0.286 321 S C -0.532 174.083 174.600 0.025 0.000 1.099 321 S CA -0.318 57.982 58.200 0.166 0.000 0.913 321 S CB 1.720 65.051 63.200 0.218 0.000 1.085 321 S HN 1.974 nan 8.310 nan 0.000 0.480 322 S N 0.401 116.093 115.700 -0.014 0.000 2.546 322 S HA 0.574 5.044 4.470 0.000 0.000 0.272 322 S C -1.288 173.347 174.600 0.058 0.000 1.140 322 S CA -0.511 57.671 58.200 -0.030 0.000 0.920 322 S CB 0.940 64.151 63.200 0.020 0.000 1.083 322 S HN 0.692 nan 8.310 nan 0.000 0.476 323 Y N 2.379 122.676 120.300 -0.004 0.000 2.462 323 Y HA 0.247 4.797 4.550 0.000 0.000 0.261 323 Y C 2.112 178.102 175.900 0.149 0.000 1.146 323 Y CA 0.386 58.538 58.100 0.087 0.000 1.283 323 Y CB 0.360 38.928 38.460 0.181 0.000 1.090 323 Y HN 0.746 nan 8.280 nan 0.000 0.526 324 S N -1.822 114.021 115.700 0.238 0.000 2.650 324 S HA 0.211 4.681 4.470 0.000 0.000 0.240 324 S C 0.438 175.116 174.600 0.129 0.000 1.007 324 S CA -0.127 58.199 58.200 0.211 0.000 0.984 324 S CB -0.388 62.941 63.200 0.215 0.000 0.910 324 S HN 0.163 nan 8.310 nan 0.000 0.509 325 T N -1.248 113.370 114.554 0.107 0.000 2.907 325 T HA 0.599 4.949 4.350 0.000 0.000 0.292 325 T C -0.204 174.535 174.700 0.065 0.000 1.043 325 T CA -0.538 61.606 62.100 0.073 0.000 1.003 325 T CB 1.489 70.390 68.868 0.056 0.000 1.084 325 T HN 0.011 nan 8.240 nan 0.000 0.483 326 T N 1.342 115.923 114.554 0.045 0.000 2.766 326 T HA 0.290 4.641 4.350 0.000 0.000 0.295 326 T C 0.316 175.028 174.700 0.021 0.000 1.024 326 T CA -0.104 62.015 62.100 0.032 0.000 1.018 326 T CB -0.249 68.632 68.868 0.022 0.000 1.002 326 T HN 0.871 nan 8.240 nan 0.000 0.532 327 T N 4.116 118.674 114.554 0.007 0.000 2.447 327 T HA 0.041 4.391 4.350 0.000 0.000 0.224 327 T C -0.148 174.539 174.700 -0.021 0.000 1.058 327 T CA 0.630 62.721 62.100 -0.016 0.000 1.224 327 T CB -0.638 68.213 68.868 -0.029 0.000 1.029 327 T HN 0.658 nan 8.240 nan 0.000 0.475 328 T N 2.822 117.361 114.554 -0.026 0.000 2.971 328 T HA 0.540 4.890 4.350 0.000 0.000 0.304 328 T C -0.407 174.259 174.700 -0.056 0.000 1.038 328 T CA -0.756 61.325 62.100 -0.031 0.000 1.007 328 T CB 1.841 70.707 68.868 -0.003 0.000 1.055 328 T HN 0.433 nan 8.240 nan 0.000 0.451 329 S N 3.140 118.780 115.700 -0.101 0.000 2.397 329 S HA 0.501 4.971 4.470 0.000 0.000 0.190 329 S C -0.833 173.604 174.600 -0.271 0.000 1.100 329 S CA -0.885 57.200 58.200 -0.191 0.000 1.150 329 S CB 0.014 63.063 63.200 -0.251 0.000 1.302 329 S HN 0.866 nan 8.310 nan 0.000 0.417 330 R N 2.076 122.457 120.500 -0.198 0.000 2.604 330 R HA 0.779 5.120 4.340 0.000 0.000 0.281 330 R C -1.951 174.407 176.300 0.097 0.000 1.020 330 R CA -0.670 55.333 56.100 -0.161 0.000 0.899 330 R CB 0.789 31.053 30.300 -0.060 0.000 1.205 330 R HN 0.211 nan 8.270 nan 0.000 0.450 331 F N 1.153 121.079 119.950 -0.040 0.000 2.532 331 F HA 0.624 5.151 4.527 0.000 0.000 0.321 331 F C -0.107 175.653 175.800 -0.067 0.000 1.089 331 F CA -1.281 56.681 58.000 -0.064 0.000 0.926 331 F CB 2.512 41.482 39.000 -0.051 0.000 1.168 331 F HN 0.755 nan 8.300 nan 0.000 0.459 332 S N 0.844 116.602 115.700 0.097 0.000 2.571 332 S HA 0.841 5.311 4.470 0.000 0.000 0.284 332 S C -1.523 173.057 174.600 -0.033 0.000 1.128 332 S CA -0.709 57.504 58.200 0.022 0.000 0.970 332 S CB 1.677 64.873 63.200 -0.007 0.000 1.039 332 S HN 0.319 nan 8.310 nan 0.000 0.485 333 V N 3.438 123.334 119.914 -0.030 0.000 2.376 333 V HA 0.416 4.537 4.120 0.000 0.000 0.287 333 V C -0.502 175.562 176.094 -0.050 0.000 1.015 333 V CA -0.544 61.716 62.300 -0.066 0.000 0.834 333 V CB 1.209 32.990 31.823 -0.070 0.000 1.001 333 V HN 0.957 nan 8.190 nan 0.000 0.428 334 Q N 2.880 122.647 119.800 -0.055 0.000 2.257 334 Q HA 0.699 5.039 4.340 0.000 0.000 0.255 334 Q C 0.361 176.335 176.000 -0.043 0.000 0.920 334 Q CA -0.295 55.486 55.803 -0.037 0.000 0.927 334 Q CB 2.383 31.106 28.738 -0.025 0.000 1.229 334 Q HN 0.865 nan 8.270 nan 0.000 0.433 335 G N 0.866 109.646 108.800 -0.034 0.000 2.788 335 G HA2 0.273 4.234 3.960 0.000 0.000 0.293 335 G HA3 0.273 4.234 3.960 0.000 0.000 0.293 335 G C -0.316 174.570 174.900 -0.023 0.000 1.305 335 G CA -0.705 44.374 45.100 -0.035 0.000 1.005 335 G HN 0.717 nan 8.290 nan 0.000 0.496 336 D N -1.316 119.071 120.400 -0.021 0.000 2.340 336 D HA 0.003 4.643 4.640 0.000 0.000 0.220 336 D C 1.262 177.555 176.300 -0.012 0.000 1.039 336 D CA 0.407 54.398 54.000 -0.015 0.000 0.866 336 D CB 0.651 41.442 40.800 -0.014 0.000 0.913 336 D HN 0.448 nan 8.370 nan 0.000 0.523 337 K N -0.369 120.023 120.400 -0.014 0.000 2.367 337 K HA 0.420 4.740 4.320 0.000 0.000 0.198 337 K C 0.060 176.655 176.600 -0.008 0.000 1.132 337 K CA 0.434 56.715 56.287 -0.011 0.000 0.941 337 K CB 0.740 33.231 32.500 -0.016 0.000 1.052 337 K HN 0.117 nan 8.250 nan 0.000 0.507 338 A N 0.095 122.909 122.820 -0.009 0.000 2.564 338 A HA 0.568 4.888 4.320 0.000 0.000 0.291 338 A C -1.727 175.853 177.584 -0.006 0.000 1.102 338 A CA -0.666 51.369 52.037 -0.003 0.000 0.660 338 A CB 1.724 20.721 19.000 -0.005 0.000 1.283 338 A HN -0.091 nan 8.150 nan 0.000 0.430 339 V N 0.628 120.543 119.914 0.000 0.000 2.588 339 V HA 0.580 4.700 4.120 0.000 0.000 0.304 339 V C -0.907 175.189 176.094 0.003 0.000 1.042 339 V CA -0.440 61.859 62.300 -0.002 0.000 0.877 339 V CB 1.433 33.257 31.823 0.001 0.000 0.996 339 V HN 0.927 nan 8.190 nan 0.000 0.425 340 L N 5.680 126.903 121.223 0.001 0.000 2.295 340 L HA 0.736 5.077 4.340 0.000 0.000 0.285 340 L C -0.905 175.977 176.870 0.020 0.000 1.035 340 L CA -0.172 54.675 54.840 0.012 0.000 0.806 340 L CB 1.360 43.427 42.059 0.014 0.000 1.214 340 L HN 0.649 nan 8.230 nan 0.000 0.426 341 L N 6.099 127.335 121.223 0.022 0.000 2.343 341 L HA 0.593 4.933 4.340 0.000 0.000 0.278 341 L C -1.064 175.817 176.870 0.017 0.000 0.996 341 L CA -0.228 54.625 54.840 0.021 0.000 0.831 341 L CB 1.397 43.462 42.059 0.010 0.000 1.232 341 L HN 0.687 nan 8.230 nan 0.000 0.413 342 M N 4.960 124.574 119.600 0.022 0.000 2.066 342 M HA 0.426 4.907 4.480 0.000 0.000 0.340 342 M C -1.174 175.069 176.300 -0.095 0.000 1.053 342 M CA -0.214 55.072 55.300 -0.023 0.000 0.983 342 M CB 1.137 33.738 32.600 0.001 0.000 1.520 342 M HN 0.501 nan 8.290 nan 0.000 0.428 343 D N 5.141 125.492 120.400 -0.082 0.000 2.300 343 D HA 0.335 4.975 4.640 0.000 0.000 0.218 343 D C -2.834 173.428 176.300 -0.065 0.000 1.326 343 D CA -1.068 52.876 54.000 -0.093 0.000 0.942 343 D CB 2.011 42.776 40.800 -0.059 0.000 1.495 343 D HN 0.132 nan 8.370 nan 0.000 0.545 344 P HA 0.292 nan 4.420 nan 0.000 0.268 344 P C -0.140 177.056 177.300 -0.173 0.000 1.205 344 P CA -0.133 62.893 63.100 -0.124 0.000 0.771 344 P CB 1.350 32.998 31.700 -0.087 0.000 0.858 345 A N 2.605 125.235 122.820 -0.316 0.000 1.901 345 A HA 0.048 4.368 4.320 0.000 0.000 0.210 345 A C 1.274 178.662 177.584 -0.328 0.000 1.208 345 A CA 1.542 53.311 52.037 -0.446 0.000 0.644 345 A CB -0.740 17.588 19.000 -1.120 0.000 0.863 345 A HN 0.531 nan 8.150 nan 0.000 0.454 346 T N -2.347 111.997 114.554 -0.350 0.000 3.415 346 T HA 0.503 4.853 4.350 0.000 0.000 0.282 346 T C 0.577 175.143 174.700 -0.223 0.000 1.007 346 T CA 0.282 62.253 62.100 -0.214 0.000 0.958 346 T CB -0.039 68.685 68.868 -0.239 0.000 1.171 346 T HN 0.478 nan 8.240 nan 0.000 0.500 347 G N 0.139 108.839 108.800 -0.167 0.000 2.606 347 G HA2 0.375 4.336 3.960 0.000 0.000 0.252 347 G HA3 0.375 4.336 3.960 0.000 0.000 0.252 347 G C 0.241 175.116 174.900 -0.042 0.000 1.206 347 G CA -0.499 44.510 45.100 -0.152 0.000 0.861 347 G HN 0.256 nan 8.290 nan 0.000 0.561 348 Y N -0.259 119.910 120.300 -0.218 0.000 2.293 348 Y HA 0.085 4.635 4.550 0.000 0.000 0.291 348 Y C 0.540 176.125 175.900 -0.525 0.000 1.137 348 Y CA 0.194 58.092 58.100 -0.336 0.000 1.202 348 Y CB -0.434 37.627 38.460 -0.666 0.000 0.990 348 Y HN 0.448 nan 8.280 nan 0.000 0.537 349 Y N -2.691 117.775 120.300 0.277 0.000 2.715 349 Y HA 0.362 4.912 4.550 0.000 0.000 0.331 349 Y C 0.385 176.333 175.900 0.080 0.000 1.197 349 Y CA -2.399 55.801 58.100 0.167 0.000 1.079 349 Y CB 0.191 38.748 38.460 0.162 0.000 1.298 349 Y HN -0.333 nan 8.280 nan 0.000 0.477 350 Q N 0.189 120.132 119.800 0.238 0.000 2.434 350 Q HA -0.225 4.115 4.340 0.000 0.000 0.299 350 Q C -0.982 175.053 176.000 0.058 0.000 1.286 350 Q CA 0.448 56.323 55.803 0.120 0.000 0.872 350 Q CB -1.557 27.249 28.738 0.113 0.000 1.193 350 Q HN 0.683 nan 8.270 nan 0.000 0.466 351 N N 0.578 119.304 118.700 0.044 0.000 2.482 351 N HA 0.472 5.212 4.740 0.000 0.000 0.260 351 N C -0.041 175.471 175.510 0.004 0.000 1.236 351 N CA -0.144 52.908 53.050 0.003 0.000 0.938 351 N CB 0.717 39.203 38.487 -0.002 0.000 1.128 351 N HN 0.303 nan 8.380 nan 0.000 0.448 352 L N 1.977 123.192 121.223 -0.012 0.000 2.505 352 L HA 0.566 4.906 4.340 0.000 0.000 0.266 352 L C -1.040 175.826 176.870 -0.008 0.000 0.954 352 L CA -0.608 54.229 54.840 -0.005 0.000 0.852 352 L CB 1.230 43.286 42.059 -0.006 0.000 1.282 352 L HN 0.546 nan 8.230 nan 0.000 0.403 353 I N 0.854 121.426 120.570 0.004 0.000 2.846 353 I HA 0.911 5.081 4.170 0.000 0.000 0.307 353 I C -0.777 175.347 176.117 0.013 0.000 1.053 353 I CA -0.611 60.695 61.300 0.010 0.000 1.050 353 I CB 2.251 40.264 38.000 0.022 0.000 1.239 353 I HN 0.625 nan 8.210 nan 0.000 0.439 354 S N 3.232 118.941 115.700 0.015 0.000 2.566 354 S HA 0.583 5.054 4.470 0.000 0.000 0.273 354 S C -1.208 173.403 174.600 0.018 0.000 1.157 354 S CA -0.473 57.736 58.200 0.017 0.000 0.938 354 S CB 1.765 64.974 63.200 0.015 0.000 1.087 354 S HN 0.547 nan 8.310 nan 0.000 0.474 355 V N 5.620 125.546 119.914 0.019 0.000 2.364 355 V HA 0.460 4.580 4.120 0.000 0.000 0.272 355 V C -0.129 175.982 176.094 0.028 0.000 1.036 355 V CA -0.382 61.928 62.300 0.017 0.000 0.880 355 V CB 1.165 32.993 31.823 0.008 0.000 0.991 355 V HN 0.861 nan 8.190 nan 0.000 0.460 356 Q N 3.125 122.942 119.800 0.028 0.000 2.312 356 Q HA 0.743 5.083 4.340 0.000 0.000 0.263 356 Q C -0.266 175.762 176.000 0.047 0.000 0.995 356 Q CA -0.604 55.224 55.803 0.042 0.000 0.853 356 Q CB 2.478 31.234 28.738 0.029 0.000 1.300 356 Q HN 0.903 nan 8.270 nan 0.000 0.448 357 T N -1.599 113.004 114.554 0.082 0.000 2.883 357 T HA 0.487 4.837 4.350 0.000 0.000 0.301 357 T C -2.851 171.919 174.700 0.117 0.000 1.158 357 T CA -2.423 59.731 62.100 0.091 0.000 1.007 357 T CB 1.325 70.251 68.868 0.096 0.000 1.186 357 T HN 0.170 nan 8.240 nan 0.000 0.499 358 P HA 0.248 nan 4.420 nan 0.000 0.255 358 P C 1.181 178.485 177.300 0.006 0.000 1.161 358 P CA 1.745 64.869 63.100 0.040 0.000 0.768 358 P CB -0.246 31.474 31.700 0.034 0.000 0.746 359 G N 1.970 110.707 108.800 -0.105 0.000 2.176 359 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 359 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 359 G C -0.108 174.421 174.900 -0.619 0.000 0.979 359 G CA -0.151 44.746 45.100 -0.339 0.000 0.641 359 G HN 0.690 nan 8.290 nan 0.000 0.530 360 H N -0.631 118.439 119.070 0.000 0.000 2.930 360 H HA 0.752 5.308 4.556 0.000 0.000 0.371 360 H C -0.085 175.244 175.328 0.001 0.000 1.169 360 H CA -0.026 56.023 56.048 0.001 0.000 1.157 360 H CB 2.172 31.935 29.762 0.001 0.000 1.789 360 H HN 0.853 nan 8.280 nan 0.000 0.547 361 A N 2.443 125.337 122.820 0.124 0.000 2.679 361 A HA 0.324 4.644 4.320 0.000 0.000 0.288 361 A C -1.158 176.463 177.584 0.062 0.000 1.160 361 A CA -0.925 51.153 52.037 0.068 0.000 0.763 361 A CB 0.159 19.180 19.000 0.036 0.000 1.270 361 A HN 0.656 nan 8.150 nan 0.000 0.417 362 N N 2.633 121.365 118.700 0.054 0.000 2.469 362 N HA 0.225 4.965 4.740 0.000 0.000 0.239 362 N C -0.413 175.112 175.510 0.026 0.000 1.053 362 N CA 0.106 53.179 53.050 0.037 0.000 0.937 362 N CB 1.115 39.616 38.487 0.023 0.000 1.163 362 N HN 0.730 nan 8.380 nan 0.000 0.509 363 Q N 0.577 120.391 119.800 0.024 0.000 2.230 363 Q HA 0.533 4.874 4.340 0.000 0.000 0.248 363 Q C -0.425 175.585 176.000 0.017 0.000 0.915 363 Q CA -0.317 55.497 55.803 0.018 0.000 0.900 363 Q CB 1.369 30.116 28.738 0.015 0.000 1.229 363 Q HN 0.344 nan 8.270 nan 0.000 0.439 364 S N 2.482 118.191 115.700 0.015 0.000 2.541 364 S HA 0.777 5.247 4.470 0.000 0.000 0.280 364 S C -0.818 173.792 174.600 0.015 0.000 1.112 364 S CA -0.817 57.393 58.200 0.016 0.000 0.925 364 S CB 1.499 64.709 63.200 0.017 0.000 1.067 364 S HN 0.626 nan 8.310 nan 0.000 0.479 365 M N 0.383 119.992 119.600 0.016 0.000 3.008 365 M HA 0.590 5.070 4.480 0.000 0.000 0.271 365 M C -1.767 174.544 176.300 0.019 0.000 1.265 365 M CA -0.910 54.400 55.300 0.017 0.000 0.817 365 M CB 0.510 33.117 32.600 0.012 0.000 1.638 365 M HN 0.413 nan 8.290 nan 0.000 0.479 366 M N 2.052 121.666 119.600 0.024 0.000 2.245 366 M HA 0.366 4.846 4.480 0.000 0.000 0.344 366 M C -2.063 174.244 176.300 0.013 0.000 1.170 366 M CA -1.180 54.136 55.300 0.026 0.000 1.135 366 M CB -0.999 31.624 32.600 0.037 0.000 1.574 366 M HN 0.457 nan 8.290 nan 0.000 0.452 367 P HA 0.002 nan 4.420 nan 0.000 0.271 367 P C 0.526 177.804 177.300 -0.037 0.000 1.238 367 P CA -0.146 62.960 63.100 0.011 0.000 0.794 367 P CB 0.357 32.085 31.700 0.047 0.000 0.959 368 Q N -0.291 119.448 119.800 -0.103 0.000 2.396 368 Q HA 0.064 4.404 4.340 0.000 0.000 0.209 368 Q C 0.594 176.314 176.000 -0.466 0.000 0.906 368 Q CA 1.478 57.097 55.803 -0.306 0.000 0.927 368 Q CB -0.156 28.310 28.738 -0.453 0.000 1.069 368 Q HN 0.420 nan 8.270 nan 0.000 0.523 369 F N 1.183 121.148 119.950 0.026 0.000 2.640 369 F HA 0.364 4.891 4.527 0.000 0.000 0.285 369 F C 1.212 177.031 175.800 0.032 0.000 1.031 369 F CA -0.669 57.346 58.000 0.026 0.000 1.240 369 F CB 0.540 39.555 39.000 0.025 0.000 1.011 369 F HN -0.033 nan 8.300 nan 0.000 0.656 370 I N -1.234 119.460 120.570 0.207 0.000 2.793 370 I HA 0.500 4.670 4.170 0.000 0.000 0.313 370 I C -0.344 175.828 176.117 0.091 0.000 0.998 370 I CA -0.865 60.517 61.300 0.137 0.000 1.140 370 I CB 2.151 40.222 38.000 0.119 0.000 1.327 370 I HN 0.021 nan 8.210 nan 0.000 0.491 371 M N 4.705 124.351 119.600 0.077 0.000 1.986 371 M HA 0.377 4.857 4.480 0.000 0.000 0.247 371 M C -2.321 174.012 176.300 0.055 0.000 0.851 371 M CA -1.650 53.687 55.300 0.063 0.000 0.785 371 M CB 1.283 33.920 32.600 0.063 0.000 1.554 371 M HN 0.391 nan 8.290 nan 0.000 0.361 372 P HA -0.013 nan 4.420 nan 0.000 0.218 372 P C -0.277 177.046 177.300 0.039 0.000 1.148 372 P CA 0.818 63.943 63.100 0.042 0.000 0.822 372 P CB 0.262 31.985 31.700 0.039 0.000 0.784 373 A N -1.459 121.387 122.820 0.042 0.000 2.498 373 A HA 0.507 4.827 4.320 0.000 0.000 0.298 373 A C -0.496 177.117 177.584 0.048 0.000 1.075 373 A CA -0.603 51.460 52.037 0.044 0.000 0.714 373 A CB 0.821 19.846 19.000 0.041 0.000 1.299 373 A HN -0.183 nan 8.150 nan 0.000 0.407 374 N N 0.865 119.594 118.700 0.049 0.000 2.415 374 N HA 0.105 4.845 4.740 0.000 0.000 0.248 374 N C 0.245 175.786 175.510 0.051 0.000 1.271 374 N CA 0.156 53.236 53.050 0.050 0.000 0.913 374 N CB 0.289 38.802 38.487 0.043 0.000 1.129 374 N HN 0.878 nan 8.380 nan 0.000 0.444 375 N N -0.092 118.646 118.700 0.065 0.000 2.381 375 N HA -0.079 4.661 4.740 0.000 0.000 0.241 375 N C 1.072 176.574 175.510 -0.015 0.000 1.279 375 N CA 0.033 53.118 53.050 0.059 0.000 0.896 375 N CB 0.290 38.873 38.487 0.159 0.000 1.118 375 N HN 0.606 nan 8.380 nan 0.000 0.438 376 Q N -0.067 119.637 119.800 -0.160 0.000 2.181 376 Q HA -0.207 4.133 4.340 0.000 0.000 0.205 376 Q C 0.854 176.703 176.000 -0.252 0.000 0.980 376 Q CA 1.410 57.075 55.803 -0.231 0.000 0.862 376 Q CB -0.496 28.020 28.738 -0.370 0.000 0.905 376 Q HN 0.692 nan 8.270 nan 0.000 0.429 377 F N 1.916 121.877 119.950 0.019 0.000 2.084 377 F HA -0.054 4.473 4.527 0.000 0.000 0.296 377 F C 2.682 178.403 175.800 -0.132 0.000 1.111 377 F CA 1.236 59.202 58.000 -0.056 0.000 1.224 377 F CB -0.697 38.238 39.000 -0.110 0.000 0.991 377 F HN -0.001 nan 8.300 nan 0.000 0.471 378 S N 0.255 115.998 115.700 0.072 0.000 2.382 378 S HA -0.147 4.323 4.470 0.000 0.000 0.228 378 S C 2.357 176.917 174.600 -0.066 0.000 1.027 378 S CA 0.986 59.160 58.200 -0.044 0.000 0.991 378 S CB -0.786 62.419 63.200 0.008 0.000 0.823 378 S HN 0.359 nan 8.310 nan 0.000 0.469 379 A N 1.484 124.284 122.820 -0.032 0.000 1.877 379 A HA -0.210 4.110 4.320 0.000 0.000 0.216 379 A C 2.138 179.615 177.584 -0.179 0.000 1.186 379 A CA 1.763 53.781 52.037 -0.032 0.000 0.620 379 A CB -0.806 18.225 19.000 0.052 0.000 0.822 379 A HN 0.549 nan 8.150 nan 0.000 0.443 380 Q N -0.363 119.272 119.800 -0.274 0.000 2.061 380 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 380 Q C 2.070 177.863 176.000 -0.344 0.000 0.984 380 Q CA 1.760 57.231 55.803 -0.554 0.000 0.846 380 Q CB -0.266 28.313 28.738 -0.265 0.000 0.902 380 Q HN 0.688 nan 8.270 nan 0.000 0.421 381 L N 0.707 121.782 121.223 -0.248 0.000 2.012 381 L HA -0.228 4.112 4.340 0.000 0.000 0.210 381 L C 2.136 178.987 176.870 -0.032 0.000 1.073 381 L CA 1.353 56.053 54.840 -0.233 0.000 0.748 381 L CB -0.451 41.299 42.059 -0.514 0.000 0.891 381 L HN 0.235 nan 8.230 nan 0.000 0.431 382 D N -1.564 118.804 120.400 -0.053 0.000 2.219 382 D HA -0.186 4.454 4.640 0.000 0.000 0.205 382 D C 2.007 178.262 176.300 -0.076 0.000 0.970 382 D CA 0.788 54.794 54.000 0.010 0.000 0.851 382 D CB -0.164 40.681 40.800 0.075 0.000 0.943 382 D HN 0.366 nan 8.370 nan 0.000 0.488 383 H N 0.429 119.371 119.070 -0.214 0.000 2.319 383 H HA -0.132 4.425 4.556 0.000 0.000 0.299 383 H C 2.159 177.345 175.328 -0.238 0.000 1.092 383 H CA 1.016 56.924 56.048 -0.234 0.000 1.302 383 H CB -0.067 29.440 29.762 -0.426 0.000 1.373 383 H HN 0.104 nan 8.280 nan 0.000 0.497 384 L N 1.129 122.230 121.223 -0.203 0.000 2.056 384 L HA -0.052 4.288 4.340 0.000 0.000 0.207 384 L C 2.725 179.177 176.870 -0.697 0.000 1.078 384 L CA 2.011 56.674 54.840 -0.295 0.000 0.749 384 L CB -1.132 40.880 42.059 -0.079 0.000 0.901 384 L HN 0.283 nan 8.230 nan 0.000 0.433 385 A N -0.482 121.814 122.820 -0.874 0.000 1.892 385 A HA -0.270 4.050 4.320 0.000 0.000 0.218 385 A C 2.170 179.281 177.584 -0.789 0.000 1.188 385 A CA 2.107 53.300 52.037 -1.405 0.000 0.631 385 A CB -0.759 17.853 19.000 -0.647 0.000 0.822 385 A HN 0.638 nan 8.150 nan 0.000 0.447 386 E N -0.413 119.478 120.200 -0.515 0.000 2.150 386 E HA -0.020 4.330 4.350 0.000 0.000 0.193 386 E C 2.255 178.621 176.600 -0.389 0.000 0.985 386 E CA 0.751 56.900 56.400 -0.418 0.000 0.814 386 E CB -0.264 29.245 29.700 -0.318 0.000 0.752 386 E HN 0.636 nan 8.360 nan 0.000 0.466 387 A N 0.912 123.461 122.820 -0.451 0.000 1.873 387 A HA -0.135 4.185 4.320 0.000 0.000 0.215 387 A C 2.488 179.900 177.584 -0.288 0.000 1.186 387 A CA 1.094 52.918 52.037 -0.355 0.000 0.616 387 A CB -0.630 18.160 19.000 -0.350 0.000 0.823 387 A HN 0.107 nan 8.150 nan 0.000 0.442 388 V N 0.180 119.866 119.914 -0.379 0.000 2.261 388 V HA -0.262 3.859 4.120 0.000 0.000 0.246 388 V C 2.412 178.405 176.094 -0.168 0.000 1.047 388 V CA 1.972 64.093 62.300 -0.298 0.000 1.015 388 V CB -0.675 30.923 31.823 -0.376 0.000 0.642 388 V HN 0.675 nan 8.190 nan 0.000 0.446 389 I N 0.380 120.829 120.570 -0.201 0.000 2.286 389 I HA -0.275 3.895 4.170 0.000 0.000 0.248 389 I C 1.790 177.838 176.117 -0.116 0.000 1.115 389 I CA 2.020 63.242 61.300 -0.130 0.000 1.392 389 I CB -0.171 37.727 38.000 -0.169 0.000 1.065 389 I HN 0.459 nan 8.210 nan 0.000 0.418 390 N N 1.209 119.821 118.700 -0.146 0.000 2.280 390 N HA -0.038 4.702 4.740 0.000 0.000 0.192 390 N C -0.085 175.374 175.510 -0.085 0.000 1.109 390 N CA 0.107 53.091 53.050 -0.110 0.000 0.855 390 N CB 0.117 38.529 38.487 -0.125 0.000 0.974 390 N HN 0.296 nan 8.380 nan 0.000 0.482 391 N N 1.699 120.348 118.700 -0.084 0.000 2.671 391 N HA -0.174 4.566 4.740 0.000 0.000 0.261 391 N C -1.505 173.971 175.510 -0.057 0.000 1.053 391 N CA 0.872 53.888 53.050 -0.056 0.000 0.732 391 N CB -0.578 37.891 38.487 -0.030 0.000 0.887 391 N HN 0.111 nan 8.380 nan 0.000 0.546 392 K N 0.374 120.725 120.400 -0.080 0.000 2.482 392 K HA 0.620 4.941 4.320 0.000 0.000 0.257 392 K C -2.613 173.951 176.600 -0.060 0.000 0.969 392 K CA -1.572 54.675 56.287 -0.067 0.000 0.842 392 K CB 1.713 34.161 32.500 -0.086 0.000 1.359 392 K HN 0.098 nan 8.250 nan 0.000 0.441 393 P HA 0.161 nan 4.420 nan 0.000 0.276 393 P C -0.177 177.150 177.300 0.045 0.000 1.244 393 P CA -0.555 62.553 63.100 0.013 0.000 0.801 393 P CB 0.773 32.488 31.700 0.026 0.000 1.006 394 V N -0.129 119.852 119.914 0.111 0.000 2.644 394 V HA 0.366 4.487 4.120 0.000 0.000 0.295 394 V C 1.910 178.209 176.094 0.343 0.000 1.053 394 V CA -0.611 61.864 62.300 0.292 0.000 0.987 394 V CB 0.956 32.943 31.823 0.273 0.000 1.006 394 V HN 0.594 nan 8.190 nan 0.000 0.472 395 R N 1.716 122.517 120.500 0.502 0.000 2.148 395 R HA -0.001 4.339 4.340 0.000 0.000 0.227 395 R C 0.678 177.098 176.300 0.199 0.000 1.103 395 R CA 1.433 57.653 56.100 0.200 0.000 0.983 395 R CB 0.041 30.341 30.300 0.000 0.000 0.874 395 R HN 0.819 nan 8.270 nan 0.000 0.451 396 S N 2.576 118.474 115.700 0.329 0.000 2.222 396 S HA 0.316 4.786 4.470 0.000 0.000 0.173 396 S C -2.475 172.311 174.600 0.311 0.000 1.466 396 S CA -1.271 57.156 58.200 0.379 0.000 1.184 396 S CB 1.628 65.132 63.200 0.506 0.000 1.168 396 S HN 0.273 nan 8.310 nan 0.000 0.475 397 P HA 0.191 nan 4.420 nan 0.000 0.275 397 P C 1.208 178.636 177.300 0.213 0.000 1.266 397 P CA -0.241 62.984 63.100 0.208 0.000 0.793 397 P CB 0.557 32.356 31.700 0.165 0.000 1.074 398 G N 0.552 109.461 108.800 0.182 0.000 2.442 398 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 398 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 398 G C 1.259 176.249 174.900 0.150 0.000 1.141 398 G CA 0.750 45.950 45.100 0.166 0.000 0.763 398 G HN 0.462 nan 8.290 nan 0.000 0.554 399 E N 0.155 120.451 120.200 0.160 0.000 2.153 399 E HA -0.056 4.294 4.350 0.000 0.000 0.194 399 E C 2.251 178.948 176.600 0.161 0.000 0.988 399 E CA 1.259 57.768 56.400 0.182 0.000 0.811 399 E CB -0.118 29.742 29.700 0.265 0.000 0.746 399 E HN 0.584 nan 8.360 nan 0.000 0.466 400 E N 0.015 120.344 120.200 0.216 0.000 2.072 400 E HA -0.079 4.271 4.350 0.000 0.000 0.191 400 E C 2.104 178.783 176.600 0.131 0.000 0.985 400 E CA 1.550 58.050 56.400 0.167 0.000 0.801 400 E CB -0.706 29.138 29.700 0.241 0.000 0.750 400 E HN 0.209 nan 8.360 nan 0.000 0.452 401 G N 0.621 109.578 108.800 0.263 0.000 2.422 401 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 401 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 401 G C 1.672 176.642 174.900 0.116 0.000 1.146 401 G CA 0.952 46.227 45.100 0.293 0.000 0.769 401 G HN 0.379 nan 8.290 nan 0.000 0.547 402 M N -0.106 119.521 119.600 0.045 0.000 2.175 402 M HA -0.029 4.451 4.480 0.000 0.000 0.264 402 M C 2.577 178.808 176.300 -0.115 0.000 1.063 402 M CA 1.904 57.187 55.300 -0.030 0.000 1.119 402 M CB -0.015 32.567 32.600 -0.030 0.000 1.377 402 M HN 0.304 nan 8.290 nan 0.000 0.415 403 Q N 0.854 120.523 119.800 -0.219 0.000 2.084 403 Q HA -0.217 4.124 4.340 0.000 0.000 0.202 403 Q C 1.318 177.257 176.000 -0.101 0.000 0.978 403 Q CA 2.382 58.003 55.803 -0.304 0.000 0.844 403 Q CB -0.344 27.885 28.738 -0.847 0.000 0.898 403 Q HN 0.519 nan 8.270 nan 0.000 0.426 404 D N -0.939 119.423 120.400 -0.064 0.000 2.117 404 D HA -0.109 4.531 4.640 0.000 0.000 0.198 404 D C 1.884 178.157 176.300 -0.045 0.000 0.982 404 D CA 1.360 55.343 54.000 -0.027 0.000 0.828 404 D CB -0.105 40.727 40.800 0.053 0.000 0.967 404 D HN 0.187 nan 8.370 nan 0.000 0.464 405 V N 1.136 121.030 119.914 -0.032 0.000 2.343 405 V HA -0.215 3.905 4.120 0.000 0.000 0.247 405 V C 2.508 178.563 176.094 -0.066 0.000 1.051 405 V CA 1.459 63.731 62.300 -0.046 0.000 1.036 405 V CB -0.339 31.468 31.823 -0.027 0.000 0.654 405 V HN 0.151 nan 8.190 nan 0.000 0.451 406 R N -0.407 120.039 120.500 -0.090 0.000 2.081 406 R HA -0.110 4.230 4.340 0.000 0.000 0.235 406 R C 2.305 178.656 176.300 0.084 0.000 1.131 406 R CA 1.457 57.471 56.100 -0.143 0.000 0.960 406 R CB -0.458 29.579 30.300 -0.438 0.000 0.856 406 R HN 0.430 nan 8.270 nan 0.000 0.436 407 L N 0.319 121.639 121.223 0.161 0.000 2.093 407 L HA -0.161 4.179 4.340 0.000 0.000 0.208 407 L C 2.394 179.214 176.870 -0.084 0.000 1.085 407 L CA 1.136 56.052 54.840 0.127 0.000 0.755 407 L CB -0.333 41.736 42.059 0.017 0.000 0.904 407 L HN 0.184 nan 8.230 nan 0.000 0.435 408 I N -0.747 119.711 120.570 -0.187 0.000 2.286 408 I HA -0.261 3.909 4.170 0.000 0.000 0.248 408 I C 2.649 178.568 176.117 -0.330 0.000 1.115 408 I CA 0.883 61.944 61.300 -0.398 0.000 1.392 408 I CB -0.235 37.519 38.000 -0.410 0.000 1.065 408 I HN 0.343 nan 8.210 nan 0.000 0.418 409 Q N 0.524 120.268 119.800 -0.094 0.000 2.124 409 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 409 Q C 2.448 178.486 176.000 0.064 0.000 0.977 409 Q CA 1.758 57.586 55.803 0.042 0.000 0.850 409 Q CB -0.449 28.310 28.738 0.036 0.000 0.901 409 Q HN 0.565 nan 8.270 nan 0.000 0.429 410 A N 0.662 123.522 122.820 0.067 0.000 1.930 410 A HA -0.106 4.214 4.320 0.000 0.000 0.217 410 A C 2.161 179.765 177.584 0.034 0.000 1.175 410 A CA 0.902 53.000 52.037 0.101 0.000 0.627 410 A CB -0.551 18.559 19.000 0.183 0.000 0.815 410 A HN 0.301 nan 8.150 nan 0.000 0.443 411 I N -1.832 118.697 120.570 -0.067 0.000 2.315 411 I HA -0.234 3.936 4.170 0.000 0.000 0.248 411 I C 2.259 178.383 176.117 0.013 0.000 1.117 411 I CA 1.162 62.406 61.300 -0.094 0.000 1.404 411 I CB -0.360 37.453 38.000 -0.313 0.000 1.071 411 I HN 0.330 nan 8.210 nan 0.000 0.419 412 Y N 0.846 121.133 120.300 -0.022 0.000 2.242 412 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 412 Y C 2.584 178.492 175.900 0.013 0.000 1.137 412 Y CA 1.054 59.147 58.100 -0.012 0.000 1.181 412 Y CB -0.688 37.758 38.460 -0.024 0.000 0.989 412 Y HN 0.256 nan 8.280 nan 0.000 0.527 413 E N -0.140 120.170 120.200 0.183 0.000 2.072 413 E HA -0.176 4.174 4.350 0.000 0.000 0.191 413 E C 2.306 178.968 176.600 0.103 0.000 0.985 413 E CA 1.018 57.490 56.400 0.120 0.000 0.801 413 E CB -0.097 29.663 29.700 0.099 0.000 0.750 413 E HN 0.357 nan 8.360 nan 0.000 0.452 414 A N 1.006 123.886 122.820 0.100 0.000 1.930 414 A HA -0.013 4.307 4.320 0.000 0.000 0.217 414 A C 2.329 179.985 177.584 0.119 0.000 1.175 414 A CA 1.519 53.611 52.037 0.093 0.000 0.627 414 A CB -0.551 18.497 19.000 0.081 0.000 0.815 414 A HN 0.398 nan 8.150 nan 0.000 0.443 415 A N -0.283 122.623 122.820 0.144 0.000 1.898 415 A HA -0.113 4.207 4.320 0.000 0.000 0.216 415 A C 2.257 179.924 177.584 0.140 0.000 1.181 415 A CA 1.551 53.687 52.037 0.164 0.000 0.620 415 A CB -0.470 18.630 19.000 0.167 0.000 0.819 415 A HN 0.531 nan 8.150 nan 0.000 0.442 416 R N -0.252 120.315 120.500 0.112 0.000 2.066 416 R HA -0.135 4.205 4.340 0.000 0.000 0.232 416 R C 2.310 178.658 176.300 0.081 0.000 1.131 416 R CA 2.245 58.394 56.100 0.081 0.000 0.955 416 R CB -0.501 29.835 30.300 0.060 0.000 0.851 416 R HN 0.628 nan 8.270 nan 0.000 0.432 417 T N -3.513 111.088 114.554 0.078 0.000 3.043 417 T HA 0.129 4.479 4.350 0.000 0.000 0.263 417 T C 1.344 176.085 174.700 0.069 0.000 1.094 417 T CA 0.763 62.902 62.100 0.065 0.000 1.127 417 T CB 0.214 69.116 68.868 0.056 0.000 0.905 417 T HN 0.480 nan 8.240 nan 0.000 0.490 418 G N 1.506 110.359 108.800 0.088 0.000 2.153 418 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 418 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 418 G C 0.076 175.010 174.900 0.057 0.000 0.994 418 G CA 0.154 45.305 45.100 0.084 0.000 0.698 418 G HN 0.721 nan 8.290 nan 0.000 0.521 419 R N 0.059 120.592 120.500 0.055 0.000 2.854 419 R HA 0.548 4.888 4.340 0.000 0.000 0.271 419 R C -2.505 173.818 176.300 0.038 0.000 0.994 419 R CA -1.882 54.241 56.100 0.038 0.000 0.945 419 R CB 2.217 32.536 30.300 0.032 0.000 1.194 419 R HN 0.108 nan 8.270 nan 0.000 0.476 420 P HA 0.115 nan 4.420 nan 0.000 0.274 420 P C -0.752 176.555 177.300 0.012 0.000 1.231 420 P CA -0.216 62.892 63.100 0.014 0.000 0.790 420 P CB 0.915 32.614 31.700 -0.002 0.000 0.951 421 V N 2.691 122.606 119.914 0.001 0.000 2.483 421 V HA 0.238 4.358 4.120 0.000 0.000 0.297 421 V C 0.495 176.564 176.094 -0.042 0.000 1.027 421 V CA -0.867 61.436 62.300 0.006 0.000 0.855 421 V CB 1.357 33.201 31.823 0.035 0.000 0.995 421 V HN 0.624 nan 8.190 nan 0.000 0.424 422 N N 2.990 121.669 118.700 -0.035 0.000 2.475 422 N HA 0.076 4.816 4.740 0.000 0.000 0.267 422 N C 0.592 176.003 175.510 -0.165 0.000 1.169 422 N CA 0.550 53.545 53.050 -0.091 0.000 0.947 422 N CB 1.651 40.114 38.487 -0.041 0.000 1.061 422 N HN 0.868 nan 8.380 nan 0.000 0.466 423 T N -0.708 113.598 114.554 -0.414 0.000 3.252 423 T HA 0.066 4.416 4.350 0.000 0.000 0.286 423 T C 0.110 174.135 174.700 -1.124 0.000 1.013 423 T CA -0.580 60.887 62.100 -1.054 0.000 0.914 423 T CB -0.073 68.108 68.868 -1.144 0.000 1.131 423 T HN 0.280 nan 8.240 nan 0.000 0.529 424 D N 2.122 122.222 120.400 -0.500 0.000 2.801 424 D HA 0.142 4.783 4.640 0.000 0.000 0.232 424 D C 0.248 176.483 176.300 -0.108 0.000 1.128 424 D CA -0.854 52.964 54.000 -0.305 0.000 1.003 424 D CB -0.469 40.240 40.800 -0.151 0.000 1.110 424 D HN 0.746 nan 8.370 nan 0.000 0.477 425 W N 0.742 122.055 121.300 0.023 0.000 3.330 425 W HA 0.433 5.093 4.660 0.000 0.000 0.348 425 W C 1.133 177.687 176.519 0.060 0.000 1.205 425 W CA -0.606 56.760 57.345 0.036 0.000 1.841 425 W CB -0.763 28.715 29.460 0.030 0.000 1.084 425 W HN 0.194 nan 8.180 nan 0.000 0.665 426 G N 0.948 109.898 108.800 0.251 0.000 2.198 426 G HA2 -0.381 3.579 3.960 0.000 0.000 0.257 426 G HA3 -0.381 3.579 3.960 0.000 0.000 0.257 426 G C -0.337 174.724 174.900 0.268 0.000 1.042 426 G CA 0.045 45.270 45.100 0.208 0.000 0.791 426 G HN 0.574 nan 8.290 nan 0.000 0.502 427 Y N 0.422 120.879 120.300 0.262 0.000 2.402 427 Y HA 0.488 5.038 4.550 0.000 0.000 0.333 427 Y C 0.133 176.114 175.900 0.135 0.000 1.076 427 Y CA -0.575 57.658 58.100 0.222 0.000 1.299 427 Y CB 1.087 39.733 38.460 0.309 0.000 1.197 427 Y HN 0.205 nan 8.280 nan 0.000 0.517 428 V N 8.048 127.621 119.914 -0.569 0.000 2.409 428 V HA 0.324 4.444 4.120 0.000 0.000 0.291 428 V C -0.321 175.295 176.094 -0.796 0.000 1.020 428 V CA -1.085 60.919 62.300 -0.494 0.000 0.848 428 V CB 1.209 32.902 31.823 -0.218 0.000 0.990 428 V HN 0.626 nan 8.190 nan 0.000 0.430 429 R N 3.684 123.769 120.500 -0.691 0.000 2.357 429 R HA 0.151 4.491 4.340 0.000 0.000 0.330 429 R C 0.093 176.164 176.300 -0.383 0.000 1.102 429 R CA -0.042 55.687 56.100 -0.618 0.000 0.974 429 R CB -0.107 29.653 30.300 -0.900 0.000 1.002 429 R HN 0.748 nan 8.270 nan 0.000 0.463 430 Q N 3.241 122.884 119.800 -0.262 0.000 2.271 430 Q HA 0.294 4.634 4.340 0.000 0.000 0.273 430 Q C 0.914 176.839 176.000 -0.126 0.000 1.051 430 Q CA 1.488 57.201 55.803 -0.149 0.000 0.901 430 Q CB 0.557 29.248 28.738 -0.079 0.000 1.174 430 Q HN 0.823 nan 8.270 nan 0.000 0.385 431 G N 2.585 111.321 108.800 -0.106 0.000 2.176 431 G HA2 -0.064 3.896 3.960 0.000 0.000 0.253 431 G HA3 -0.064 3.896 3.960 0.000 0.000 0.253 431 G C 0.583 175.416 174.900 -0.112 0.000 0.979 431 G CA 0.084 45.136 45.100 -0.080 0.000 0.641 431 G HN 1.767 nan 8.290 nan 0.000 0.530 432 G N -1.790 106.897 108.800 -0.189 0.000 2.795 432 G HA2 0.134 4.094 3.960 0.000 0.000 0.664 432 G HA3 0.134 4.094 3.960 0.000 0.000 0.664 432 G C -0.076 174.632 174.900 -0.319 0.000 1.381 432 G CA 0.001 44.983 45.100 -0.196 0.000 0.853 432 G HN 1.220 nan 8.290 nan 0.000 0.545 433 Y N 0.000 120.248 120.300 -0.087 0.000 2.660 433 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 433 Y CA 0.000 58.013 58.100 -0.145 0.000 1.940 433 Y CB 0.000 38.429 38.460 -0.052 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758