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_K 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 0.000 177.584 177.584 -0.000 0.000 1.274 52 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 52 A CB 0.000 19.000 19.000 0.000 0.000 0.831 53 A N 0.981 123.801 122.820 -0.001 0.000 2.401 53 A HA 0.722 5.041 4.320 -0.000 0.000 0.259 53 A C 0.656 178.239 177.584 -0.002 0.000 1.103 53 A CA 0.820 52.857 52.037 -0.001 0.000 0.789 53 A CB -0.055 18.944 19.000 -0.002 0.000 1.035 53 A HN 1.610 nan 8.150 nan 0.000 0.491 54 T N 0.343 114.896 114.554 -0.002 0.000 2.896 54 T HA 0.635 4.985 4.350 -0.000 0.000 0.297 54 T C -0.250 174.448 174.700 -0.004 0.000 1.108 54 T CA -0.832 61.267 62.100 -0.003 0.000 1.004 54 T CB 0.632 69.499 68.868 -0.002 0.000 1.159 54 T HN 0.454 nan 8.240 nan 0.000 0.499 55 L N 2.621 123.841 121.223 -0.005 0.000 2.461 55 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 55 L C -1.336 175.530 176.870 -0.005 0.000 1.197 55 L CA -1.665 53.171 54.840 -0.006 0.000 0.836 55 L CB 0.052 42.106 42.059 -0.008 0.000 1.105 55 L HN 0.606 nan 8.230 nan 0.000 0.477 56 P HA 0.060 nan 4.420 nan 0.000 0.272 56 P C 0.143 177.440 177.300 -0.004 0.000 1.240 56 P CA -0.354 62.744 63.100 -0.004 0.000 0.791 56 P CB 0.831 32.528 31.700 -0.005 0.000 0.978 57 A N 1.942 124.762 122.820 -0.002 0.000 1.892 57 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 57 A C 2.365 179.948 177.584 -0.003 0.000 1.188 57 A CA 2.422 54.459 52.037 -0.001 0.000 0.631 57 A CB -1.913 17.089 19.000 0.002 0.000 0.822 57 A HN 0.681 nan 8.150 nan 0.000 0.447 58 G N -0.566 108.232 108.800 -0.004 0.000 2.491 58 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 58 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 58 G C 1.805 176.697 174.900 -0.013 0.000 1.180 58 G CA 1.964 47.060 45.100 -0.008 0.000 0.774 58 G HN 0.922 nan 8.290 nan 0.000 0.562 59 A N 1.129 123.939 122.820 -0.016 0.000 1.877 59 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 59 A C 2.758 180.334 177.584 -0.013 0.000 1.186 59 A CA 2.806 54.832 52.037 -0.018 0.000 0.620 59 A CB -0.864 18.124 19.000 -0.020 0.000 0.822 59 A HN 0.870 nan 8.150 nan 0.000 0.443 60 S N -0.540 115.154 115.700 -0.010 0.000 2.442 60 S HA -0.179 4.291 4.470 -0.000 0.000 0.236 60 S C 1.606 176.202 174.600 -0.006 0.000 1.007 60 S CA 1.324 59.520 58.200 -0.007 0.000 0.965 60 S CB -0.417 62.779 63.200 -0.005 0.000 0.773 60 S HN 0.696 nan 8.310 nan 0.000 0.504 61 Q N 0.724 120.520 119.800 -0.006 0.000 2.360 61 Q HA 0.252 4.592 4.340 -0.000 0.000 0.202 61 Q C -0.381 175.616 176.000 -0.005 0.000 0.915 61 Q CA -0.108 55.692 55.803 -0.004 0.000 0.943 61 Q CB 0.293 29.030 28.738 -0.002 0.000 1.064 61 Q HN 0.400 nan 8.270 nan 0.000 0.511 62 V N 3.485 123.394 119.914 -0.008 0.000 2.521 62 V HA 0.077 4.197 4.120 -0.000 0.000 0.286 62 V C -1.938 174.151 176.094 -0.008 0.000 1.034 62 V CA -1.147 61.148 62.300 -0.010 0.000 1.045 62 V CB 0.175 31.990 31.823 -0.014 0.000 0.974 62 V HN 0.123 nan 8.190 nan 0.000 0.480 63 P HA 0.188 nan 4.420 nan 0.000 0.271 63 P C 0.858 178.154 177.300 -0.006 0.000 1.218 63 P CA -0.230 62.867 63.100 -0.005 0.000 0.780 63 P CB 0.530 32.228 31.700 -0.003 0.000 0.901 64 T N -2.763 111.788 114.554 -0.005 0.000 3.129 64 T HA 0.063 4.413 4.350 -0.000 0.000 0.251 64 T C 0.708 175.405 174.700 -0.005 0.000 1.117 64 T CA 0.195 62.291 62.100 -0.006 0.000 1.034 64 T CB -0.739 68.125 68.868 -0.005 0.000 0.968 64 T HN 0.533 nan 8.240 nan 0.000 0.526 65 T N -0.451 114.101 114.554 -0.004 0.000 2.950 65 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 65 T C -3.135 171.563 174.700 -0.003 0.000 1.035 65 T CA -2.223 59.875 62.100 -0.003 0.000 1.028 65 T CB 0.866 69.733 68.868 -0.002 0.000 1.109 65 T HN -0.171 nan 8.240 nan 0.000 0.514 66 P HA 0.452 nan 4.420 nan 0.000 0.260 66 P C -1.076 176.224 177.300 -0.001 0.000 1.185 66 P CA 0.115 63.214 63.100 -0.002 0.000 0.763 66 P CB -0.013 31.687 31.700 -0.001 0.000 0.776 67 A N 3.194 126.014 122.820 -0.001 0.000 2.574 67 A HA 0.689 5.009 4.320 -0.000 0.000 0.297 67 A C 0.103 177.688 177.584 0.001 0.000 1.062 67 A CA -0.402 51.636 52.037 0.001 0.000 0.686 67 A CB 1.228 20.228 19.000 -0.000 0.000 1.285 67 A HN 0.533 nan 8.150 nan 0.000 0.403 68 G N 0.976 109.778 108.800 0.003 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 -0.126 174.777 174.900 0.005 0.000 1.277 68 G CA -0.199 44.904 45.100 0.005 0.000 0.851 68 G HN 0.647 nan 8.290 nan 0.000 0.573 69 R N 0.629 121.133 120.500 0.007 0.000 2.912 69 R HA 0.508 4.848 4.340 -0.000 0.000 0.262 69 R C -1.821 174.488 176.300 0.014 0.000 1.057 69 R CA -1.363 54.741 56.100 0.007 0.000 0.981 69 R CB 0.902 31.203 30.300 0.002 0.000 1.201 69 R HN 0.578 nan 8.270 nan 0.000 0.484 70 P HA 0.248 nan 4.420 nan 0.000 0.275 70 P C -0.280 177.043 177.300 0.038 0.000 1.266 70 P CA -0.515 62.603 63.100 0.030 0.000 0.793 70 P CB 0.479 32.201 31.700 0.037 0.000 1.074 71 M N 1.400 121.027 119.600 0.046 0.000 2.248 71 M HA 0.141 4.621 4.480 -0.000 0.000 0.345 71 M C -1.550 174.799 176.300 0.081 0.000 1.243 71 M CA -1.137 54.194 55.300 0.053 0.000 1.090 71 M CB -0.790 31.839 32.600 0.048 0.000 1.683 71 M HN 0.354 nan 8.290 nan 0.000 0.450 72 P HA 0.206 nan 4.420 nan 0.000 0.278 72 P C -0.931 176.495 177.300 0.211 0.000 1.266 72 P CA -0.455 62.718 63.100 0.121 0.000 0.807 72 P CB 0.478 32.222 31.700 0.073 0.000 1.094 73 Y N -0.108 120.196 120.300 0.007 0.000 2.597 73 Y HA 0.245 4.795 4.550 -0.000 0.000 0.336 73 Y C 1.095 177.003 175.900 0.014 0.000 1.216 73 Y CA -0.424 57.682 58.100 0.010 0.000 1.463 73 Y CB -0.185 38.279 38.460 0.007 0.000 1.303 73 Y HN 0.373 nan 8.280 nan 0.000 0.576 74 A N 5.195 128.074 122.820 0.098 0.000 2.260 74 A HA 0.524 4.844 4.320 -0.000 0.000 0.308 74 A C 0.531 178.156 177.584 0.067 0.000 1.254 74 A CA -0.596 51.481 52.037 0.067 0.000 0.874 74 A CB -0.425 18.591 19.000 0.027 0.000 1.153 74 A HN 0.847 nan 8.150 nan 0.000 0.527 75 I N -0.187 120.432 120.570 0.082 0.000 4.082 75 I HA 0.426 4.596 4.170 -0.000 0.000 0.337 75 I C 0.287 176.447 176.117 0.073 0.000 1.352 75 I CA -0.538 60.812 61.300 0.084 0.000 1.097 75 I CB -0.130 37.931 38.000 0.103 0.000 1.048 75 I HN 0.576 nan 8.210 nan 0.000 0.393 76 R N 0.337 120.874 120.500 0.061 0.000 2.710 76 R HA 0.607 4.947 4.340 -0.000 0.000 0.270 76 R C -3.233 173.092 176.300 0.042 0.000 1.021 76 R CA -1.714 54.419 56.100 0.055 0.000 0.889 76 R CB -0.535 29.801 30.300 0.060 0.000 1.243 76 R HN -0.221 nan 8.270 nan 0.000 0.464 77 P HA 0.054 nan 4.420 nan 0.000 0.265 77 P C -0.579 176.731 177.300 0.017 0.000 1.222 77 P CA 0.145 63.259 63.100 0.024 0.000 0.767 77 P CB 0.443 32.158 31.700 0.024 0.000 0.801 78 M N 5.685 125.291 119.600 0.009 0.000 2.241 78 M HA 0.278 4.758 4.480 -0.000 0.000 0.335 78 M C -1.853 174.438 176.300 -0.015 0.000 1.122 78 M CA -2.275 53.029 55.300 0.007 0.000 1.164 78 M CB 0.160 32.766 32.600 0.011 0.000 1.459 78 M HN 0.226 nan 8.290 nan 0.000 0.461 79 P HA 0.172 nan 4.420 nan 0.000 0.271 79 P C -0.663 176.614 177.300 -0.038 0.000 1.218 79 P CA 0.148 63.234 63.100 -0.023 0.000 0.780 79 P CB 1.353 33.058 31.700 0.008 0.000 0.901 80 E N 0.994 121.146 120.200 -0.080 0.000 3.249 80 E HA 0.081 4.431 4.350 -0.000 0.000 0.184 80 E C -0.262 176.333 176.600 -0.008 0.000 1.163 80 E CA 0.102 56.466 56.400 -0.059 0.000 1.353 80 E CB 0.204 29.829 29.700 -0.125 0.000 1.466 80 E HN 0.655 nan 8.360 nan 0.000 0.502 81 D N -1.373 119.022 120.400 -0.008 0.000 2.636 81 D HA 0.389 5.029 4.640 -0.000 0.000 0.275 81 D C -0.231 176.134 176.300 0.109 0.000 1.130 81 D CA -0.813 53.236 54.000 0.082 0.000 1.031 81 D CB 1.305 42.196 40.800 0.151 0.000 1.451 81 D HN -0.207 nan 8.370 nan 0.000 0.505 82 R N -0.109 120.474 120.500 0.138 0.000 2.688 82 R HA 0.194 4.534 4.340 -0.000 0.000 0.396 82 R C 0.881 177.290 176.300 0.181 0.000 1.081 82 R CA -0.185 56.017 56.100 0.170 0.000 1.093 82 R CB 0.198 30.578 30.300 0.134 0.000 1.338 82 R HN 0.710 nan 8.270 nan 0.000 0.613 83 R N -0.956 119.666 120.500 0.203 0.000 2.148 83 R HA 0.068 4.408 4.340 -0.000 0.000 0.223 83 R C 0.063 176.497 176.300 0.224 0.000 1.088 83 R CA 0.874 57.083 56.100 0.182 0.000 0.985 83 R CB 0.032 30.431 30.300 0.166 0.000 0.880 83 R HN -0.081 nan 8.270 nan 0.000 0.451 84 F N 1.954 121.963 119.950 0.098 0.000 2.390 84 F HA 0.483 5.010 4.527 0.000 0.000 0.361 84 F C 0.142 175.995 175.800 0.090 0.000 1.124 84 F CA -0.954 57.076 58.000 0.050 0.000 1.149 84 F CB 1.237 40.259 39.000 0.036 0.000 1.160 84 F HN 0.101 nan 8.300 nan 0.000 0.501 85 G N 5.449 114.081 108.800 -0.279 0.000 2.322 85 G HA2 0.338 4.298 3.960 -0.000 0.000 0.309 85 G HA3 0.338 4.298 3.960 -0.000 0.000 0.309 85 G C -1.654 173.071 174.900 -0.292 0.000 1.121 85 G CA -0.226 44.780 45.100 -0.157 0.000 0.886 85 G HN 0.561 nan 8.290 nan 0.000 0.447 86 Y N 0.563 120.838 120.300 -0.043 0.000 2.453 86 Y HA 0.571 5.121 4.550 -0.000 0.000 0.326 86 Y C 0.549 176.423 175.900 -0.044 0.000 1.186 86 Y CA -0.375 57.738 58.100 0.023 0.000 1.200 86 Y CB 2.449 41.074 38.460 0.275 0.000 1.247 86 Y HN 0.676 nan 8.280 nan 0.000 0.482 87 A N 3.599 126.525 122.820 0.176 0.000 2.310 87 A HA 0.581 4.901 4.320 -0.000 0.000 0.304 87 A C -1.347 176.331 177.584 0.157 0.000 1.231 87 A CA -0.616 51.472 52.037 0.084 0.000 0.799 87 A CB 0.024 19.024 19.000 0.001 0.000 1.162 87 A HN 0.515 nan 8.150 nan 0.000 0.486 88 I N 3.476 124.091 120.570 0.076 0.000 2.352 88 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 88 I C -0.105 176.009 176.117 -0.004 0.000 1.036 88 I CA -0.302 61.018 61.300 0.034 0.000 1.336 88 I CB 0.833 38.778 38.000 -0.091 0.000 1.407 88 I HN 0.273 nan 8.210 nan 0.000 0.497 89 V N 5.092 125.000 119.914 -0.010 0.000 2.328 89 V HA 0.732 4.852 4.120 -0.000 0.000 0.278 89 V C 0.598 176.627 176.094 -0.108 0.000 1.021 89 V CA -0.510 61.751 62.300 -0.065 0.000 0.838 89 V CB 0.731 32.480 31.823 -0.124 0.000 0.999 89 V HN 1.076 nan 8.190 nan 0.000 0.447 90 G N 4.946 113.707 108.800 -0.064 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 -0.630 174.236 174.900 -0.057 0.000 1.127 90 G CA -0.911 44.163 45.100 -0.044 0.000 1.165 90 G HN 0.702 nan 8.290 nan 0.000 0.504 91 L N 2.519 123.719 121.223 -0.038 0.000 2.437 91 L HA 0.461 4.801 4.340 -0.000 0.000 0.243 91 L C 1.482 178.347 176.870 -0.008 0.000 1.346 91 L CA 0.318 55.132 54.840 -0.044 0.000 1.233 91 L CB -0.388 41.648 42.059 -0.039 0.000 1.436 91 L HN 0.610 nan 8.230 nan 0.000 0.416 92 G N 0.011 108.815 108.800 0.006 0.000 2.736 92 G HA2 0.187 4.146 3.960 -0.000 0.000 0.229 92 G HA3 0.187 4.146 3.960 -0.000 0.000 0.229 92 G C 0.634 175.573 174.900 0.066 0.000 1.380 92 G CA -0.444 44.691 45.100 0.058 0.000 1.040 92 G HN 0.320 nan 8.290 nan 0.000 0.568 93 K N -1.625 118.846 120.400 0.118 0.000 2.032 93 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 93 K C 2.086 178.771 176.600 0.142 0.000 1.048 93 K CA 1.566 57.928 56.287 0.124 0.000 0.927 93 K CB -0.370 32.220 32.500 0.150 0.000 0.712 93 K HN 0.425 nan 8.250 nan 0.000 0.441 94 Y N 0.671 120.987 120.300 0.026 0.000 2.263 94 Y HA -0.053 4.497 4.550 -0.000 0.000 0.292 94 Y C 1.945 177.766 175.900 -0.131 0.000 1.130 94 Y CA 0.982 59.063 58.100 -0.032 0.000 1.179 94 Y CB -0.535 37.938 38.460 0.020 0.000 0.998 94 Y HN 0.161 nan 8.280 nan 0.000 0.532 95 A N 0.238 122.970 122.820 -0.147 0.000 1.858 95 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 95 A C 2.270 179.698 177.584 -0.260 0.000 1.190 95 A CA 1.969 53.833 52.037 -0.289 0.000 0.617 95 A CB -1.101 17.779 19.000 -0.199 0.000 0.827 95 A HN 0.488 nan 8.150 nan 0.000 0.443 96 L N -1.177 119.962 121.223 -0.139 0.000 2.240 96 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 96 L C 2.043 178.866 176.870 -0.079 0.000 1.106 96 L CA 1.270 56.060 54.840 -0.083 0.000 0.793 96 L CB -0.530 41.523 42.059 -0.011 0.000 0.927 96 L HN 0.433 nan 8.230 nan 0.000 0.446 97 N N -1.352 117.282 118.700 -0.111 0.000 2.305 97 N HA -0.090 4.650 4.740 -0.000 0.000 0.179 97 N C 1.792 177.137 175.510 -0.276 0.000 1.019 97 N CA 0.665 53.651 53.050 -0.106 0.000 0.869 97 N CB 0.276 38.755 38.487 -0.013 0.000 1.000 97 N HN 0.204 nan 8.380 nan 0.000 0.431 98 Q N -0.305 119.178 119.800 -0.528 0.000 2.581 98 Q HA 0.220 4.560 4.340 -0.000 0.000 0.222 98 Q C 1.822 177.306 176.000 -0.861 0.000 0.904 98 Q CA 0.276 55.515 55.803 -0.939 0.000 0.923 98 Q CB 0.143 28.024 28.738 -1.429 0.000 1.117 98 Q HN 0.223 nan 8.270 nan 0.000 0.618 99 I N 1.646 121.731 120.570 -0.809 0.000 2.110 99 I HA -0.180 3.990 4.170 -0.000 0.000 0.236 99 I C 2.571 178.568 176.117 -0.200 0.000 1.068 99 I CA 1.161 62.156 61.300 -0.508 0.000 1.333 99 I CB -1.324 36.336 38.000 -0.567 0.000 1.054 99 I HN 0.114 nan 8.210 nan 0.000 0.402 100 L N 0.530 121.618 121.223 -0.224 0.000 2.013 100 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 100 L C -0.093 176.744 176.870 -0.054 0.000 1.073 100 L CA 1.878 56.559 54.840 -0.266 0.000 0.753 100 L CB -2.263 39.322 42.059 -0.789 0.000 0.890 100 L HN 0.180 nan 8.230 nan 0.000 0.432 101 P HA -0.112 nan 4.420 nan 0.000 0.220 101 P C 1.448 178.780 177.300 0.053 0.000 1.148 101 P CA 1.458 64.620 63.100 0.102 0.000 0.803 101 P CB -0.137 31.568 31.700 0.009 0.000 0.782 102 G N -2.103 106.663 108.800 -0.056 0.000 2.598 102 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 102 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 102 G C 1.044 175.910 174.900 -0.056 0.000 1.131 102 G CA 0.014 45.077 45.100 -0.061 0.000 0.785 102 G HN 0.179 nan 8.290 nan 0.000 0.539 103 F N 1.559 121.492 119.950 -0.029 0.000 2.259 103 F HA 0.115 4.642 4.527 0.000 0.000 0.298 103 F C 2.901 178.730 175.800 0.048 0.000 1.088 103 F CA 0.733 58.736 58.000 0.004 0.000 1.358 103 F CB -0.044 38.946 39.000 -0.017 0.000 1.040 103 F HN 0.217 nan 8.300 nan 0.000 0.505 104 A N 0.136 123.094 122.820 0.230 0.000 1.917 104 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 104 A C 2.424 180.071 177.584 0.105 0.000 1.182 104 A CA 1.944 54.077 52.037 0.160 0.000 0.633 104 A CB -1.570 17.510 19.000 0.133 0.000 0.819 104 A HN 0.391 nan 8.150 nan 0.000 0.448 105 G N -1.901 106.947 108.800 0.081 0.000 2.920 105 G HA2 0.217 4.177 3.960 -0.000 0.000 0.208 105 G HA3 0.217 4.177 3.960 -0.000 0.000 0.208 105 G C 0.414 175.332 174.900 0.029 0.000 1.159 105 G CA 0.373 45.506 45.100 0.056 0.000 0.784 105 G HN 0.476 nan 8.290 nan 0.000 0.535 106 C N 0.294 119.611 119.300 0.028 0.000 2.652 106 C HA 0.246 4.706 4.460 -0.000 0.000 0.412 106 C C 1.525 176.504 174.990 -0.018 0.000 1.294 106 C CA -0.128 58.892 59.018 0.004 0.000 2.127 106 C CB 1.006 28.760 27.740 0.024 0.000 2.691 106 C HN 0.565 nan 8.230 nan 0.000 0.615 107 Q N -0.048 119.684 119.800 -0.112 0.000 2.247 107 Q HA 0.123 4.463 4.340 -0.000 0.000 0.211 107 Q C 0.428 176.071 176.000 -0.595 0.000 0.861 107 Q CA 0.656 56.258 55.803 -0.334 0.000 0.949 107 Q CB 0.349 28.824 28.738 -0.439 0.000 1.115 107 Q HN 0.795 nan 8.270 nan 0.000 0.507 108 H N -1.938 117.184 119.070 0.085 0.000 3.726 108 H HA 0.285 4.841 4.556 -0.000 0.000 0.262 108 H C -0.239 175.214 175.328 0.207 0.000 1.181 108 H CA -0.040 56.073 56.048 0.107 0.000 1.143 108 H CB 1.124 30.911 29.762 0.042 0.000 1.627 108 H HN -0.070 nan 8.280 nan 0.000 0.750 109 S N 1.648 117.553 115.700 0.340 0.000 2.568 109 S HA 0.733 5.203 4.470 -0.000 0.000 0.302 109 S C 0.233 175.159 174.600 0.544 0.000 1.082 109 S CA -0.921 57.586 58.200 0.513 0.000 1.009 109 S CB 2.740 66.268 63.200 0.547 0.000 1.069 109 S HN 0.457 nan 8.310 nan 0.000 0.500 110 R N 0.126 120.980 120.500 0.591 0.000 2.764 110 R HA 0.641 4.981 4.340 -0.000 0.000 0.270 110 R C -1.758 174.558 176.300 0.027 0.000 1.014 110 R CA -0.920 55.375 56.100 0.324 0.000 0.904 110 R CB 0.686 31.091 30.300 0.174 0.000 1.236 110 R HN 0.529 nan 8.270 nan 0.000 0.466 111 I N 2.003 122.347 120.570 -0.377 0.000 2.312 111 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 111 I C 0.662 176.674 176.117 -0.175 0.000 1.031 111 I CA -0.108 60.880 61.300 -0.521 0.000 1.293 111 I CB 1.651 39.248 38.000 -0.673 0.000 1.403 111 I HN 0.860 nan 8.210 nan 0.000 0.484 112 E N 5.297 125.443 120.200 -0.090 0.000 2.244 112 E HA 0.330 4.680 4.350 -0.000 0.000 0.196 112 E C 0.051 176.644 176.600 -0.011 0.000 0.939 112 E CA 0.384 56.762 56.400 -0.037 0.000 0.884 112 E CB 0.615 30.296 29.700 -0.033 0.000 0.850 112 E HN 0.707 nan 8.360 nan 0.000 0.481 113 A N -0.322 122.492 122.820 -0.009 0.000 2.593 113 A HA 0.688 5.008 4.320 -0.000 0.000 0.290 113 A C -1.667 175.934 177.584 0.029 0.000 1.126 113 A CA -0.779 51.289 52.037 0.052 0.000 0.695 113 A CB 0.963 20.041 19.000 0.131 0.000 1.290 113 A HN 0.101 nan 8.150 nan 0.000 0.414 114 L N 0.195 121.465 121.223 0.079 0.000 2.370 114 L HA 0.733 5.073 4.340 -0.000 0.000 0.266 114 L C -1.143 175.782 176.870 0.091 0.000 1.002 114 L CA -1.114 53.748 54.840 0.036 0.000 0.818 114 L CB 2.182 44.238 42.059 -0.005 0.000 1.325 114 L HN 0.416 nan 8.230 nan 0.000 0.418 115 V N 1.234 121.162 119.914 0.024 0.000 2.443 115 V HA 0.615 4.735 4.120 -0.000 0.000 0.293 115 V C -0.363 175.611 176.094 -0.200 0.000 1.021 115 V CA -0.262 62.028 62.300 -0.016 0.000 0.848 115 V CB 1.557 33.410 31.823 0.050 0.000 0.998 115 V HN 0.812 nan 8.190 nan 0.000 0.424 116 S N 2.944 118.440 115.700 -0.340 0.000 2.579 116 S HA 0.697 5.167 4.470 -0.000 0.000 0.272 116 S C 0.719 174.980 174.600 -0.567 0.000 1.141 116 S CA 0.250 58.209 58.200 -0.401 0.000 0.843 116 S CB 2.082 65.187 63.200 -0.157 0.000 1.122 116 S HN 0.905 nan 8.310 nan 0.000 0.468 117 G N 1.375 109.941 108.800 -0.389 0.000 3.088 117 G HA2 0.176 4.136 3.960 -0.000 0.000 0.217 117 G HA3 0.176 4.136 3.960 -0.000 0.000 0.217 117 G C 0.130 175.007 174.900 -0.038 0.000 1.159 117 G CA -0.312 44.694 45.100 -0.157 0.000 0.760 117 G HN 0.691 nan 8.290 nan 0.000 0.550 118 N N 0.157 118.828 118.700 -0.048 0.000 2.706 118 N HA 0.469 5.209 4.740 -0.000 0.000 0.240 118 N C 1.523 177.014 175.510 -0.032 0.000 1.039 118 N CA -0.061 52.978 53.050 -0.018 0.000 0.888 118 N CB 0.904 39.392 38.487 0.003 0.000 1.128 118 N HN -0.043 nan 8.380 nan 0.000 0.512 119 A N 2.813 125.613 122.820 -0.033 0.000 1.917 119 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 119 A C 1.917 179.488 177.584 -0.022 0.000 1.182 119 A CA 1.354 53.371 52.037 -0.033 0.000 0.633 119 A CB -0.264 18.718 19.000 -0.029 0.000 0.819 119 A HN 0.748 nan 8.150 nan 0.000 0.448 120 E N -0.169 120.023 120.200 -0.014 0.000 2.051 120 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 120 E C 2.027 178.623 176.600 -0.007 0.000 0.991 120 E CA 1.416 57.811 56.400 -0.009 0.000 0.799 120 E CB -0.368 29.330 29.700 -0.004 0.000 0.748 120 E HN 0.742 nan 8.360 nan 0.000 0.449 121 K N 0.911 121.307 120.400 -0.005 0.000 2.025 121 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 121 K C 2.240 178.838 176.600 -0.003 0.000 1.049 121 K CA 1.103 57.390 56.287 -0.001 0.000 0.933 121 K CB -0.113 32.388 32.500 0.001 0.000 0.714 121 K HN 0.056 nan 8.250 nan 0.000 0.438 122 A N 1.890 124.701 122.820 -0.015 0.000 1.917 122 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 122 A C 2.056 179.637 177.584 -0.006 0.000 1.182 122 A CA 2.057 54.084 52.037 -0.017 0.000 0.633 122 A CB -0.530 18.449 19.000 -0.036 0.000 0.819 122 A HN 0.446 nan 8.150 nan 0.000 0.448 123 K N -0.340 120.054 120.400 -0.009 0.000 2.057 123 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 123 K C 1.818 178.419 176.600 0.001 0.000 1.049 123 K CA 1.601 57.884 56.287 -0.007 0.000 0.931 123 K CB -0.310 32.183 32.500 -0.012 0.000 0.714 123 K HN 0.500 nan 8.250 nan 0.000 0.440 124 I N 0.690 121.262 120.570 0.004 0.000 2.202 124 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 124 I C 2.166 178.299 176.117 0.026 0.000 1.091 124 I CA 0.842 62.147 61.300 0.007 0.000 1.368 124 I CB -0.090 37.914 38.000 0.007 0.000 1.058 124 I HN -0.000 nan 8.210 nan 0.000 0.410 125 V N 1.028 120.971 119.914 0.048 0.000 2.427 125 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 125 V C 2.713 178.894 176.094 0.146 0.000 1.051 125 V CA 1.827 64.197 62.300 0.116 0.000 1.048 125 V CB -1.021 30.854 31.823 0.086 0.000 0.666 125 V HN 0.478 nan 8.190 nan 0.000 0.456 126 A N 0.219 123.082 122.820 0.071 0.000 1.908 126 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 126 A C 2.422 180.036 177.584 0.050 0.000 1.181 126 A CA 2.183 54.255 52.037 0.059 0.000 0.627 126 A CB -0.763 18.250 19.000 0.021 0.000 0.818 126 A HN 0.573 nan 8.150 nan 0.000 0.445 127 A N -0.348 122.484 122.820 0.019 0.000 1.930 127 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 127 A C 1.877 179.434 177.584 -0.045 0.000 1.175 127 A CA 1.578 53.609 52.037 -0.010 0.000 0.627 127 A CB -0.462 18.528 19.000 -0.018 0.000 0.815 127 A HN 0.638 nan 8.150 nan 0.000 0.443 128 E N -1.797 118.362 120.200 -0.069 0.000 2.150 128 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 128 E C 0.574 176.918 176.600 -0.427 0.000 0.985 128 E CA 1.108 57.363 56.400 -0.243 0.000 0.814 128 E CB -0.140 29.385 29.700 -0.292 0.000 0.752 128 E HN 0.823 nan 8.360 nan 0.000 0.466 129 Y N -0.657 119.620 120.300 -0.038 0.000 2.555 129 Y HA 0.285 4.835 4.550 -0.000 0.000 0.259 129 Y C 1.177 177.050 175.900 -0.045 0.000 1.179 129 Y CA 0.085 58.157 58.100 -0.047 0.000 1.230 129 Y CB 1.166 39.580 38.460 -0.076 0.000 1.146 129 Y HN 0.020 nan 8.280 nan 0.000 0.526 130 G N 0.959 109.785 108.800 0.044 0.000 2.283 130 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 130 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 130 G C -0.202 174.717 174.900 0.033 0.000 1.029 130 G CA 0.333 45.449 45.100 0.026 0.000 0.840 130 G HN 0.147 nan 8.290 nan 0.000 0.505 131 V N 0.525 120.464 119.914 0.041 0.000 2.498 131 V HA 0.338 4.458 4.120 -0.000 0.000 0.279 131 V C 0.742 176.843 176.094 0.013 0.000 1.048 131 V CA -0.356 61.957 62.300 0.022 0.000 0.967 131 V CB 1.663 33.497 31.823 0.019 0.000 0.988 131 V HN 0.490 nan 8.190 nan 0.000 0.473 132 D N 7.920 128.324 120.400 0.007 0.000 2.434 132 D HA 0.054 4.693 4.640 -0.000 0.000 0.252 132 D C -0.922 175.372 176.300 -0.010 0.000 1.185 132 D CA -1.372 52.627 54.000 -0.002 0.000 0.886 132 D CB 1.284 42.083 40.800 -0.002 0.000 1.148 132 D HN 0.281 nan 8.370 nan 0.000 0.483 133 P HA -0.199 nan 4.420 nan 0.000 0.220 133 P C 0.850 178.116 177.300 -0.057 0.000 1.144 133 P CA 1.023 64.105 63.100 -0.031 0.000 0.800 133 P CB 0.189 31.872 31.700 -0.029 0.000 0.772 134 R N 0.036 120.500 120.500 -0.059 0.000 2.280 134 R HA 0.050 4.390 4.340 -0.000 0.000 0.207 134 R C 1.396 177.612 176.300 -0.141 0.000 1.043 134 R CA 0.627 56.670 56.100 -0.096 0.000 1.006 134 R CB -0.090 30.168 30.300 -0.069 0.000 0.885 134 R HN 0.271 nan 8.270 nan 0.000 0.467 135 K N 0.804 121.163 120.400 -0.069 0.000 2.681 135 K HA 0.261 4.581 4.320 -0.000 0.000 0.211 135 K C -0.392 176.257 176.600 0.081 0.000 1.075 135 K CA 0.037 56.333 56.287 0.014 0.000 1.141 135 K CB 0.637 33.198 32.500 0.102 0.000 0.896 135 K HN 0.071 nan 8.250 nan 0.000 0.470 136 I N 1.586 122.115 120.570 -0.068 0.000 2.330 136 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 136 I C -0.683 175.390 176.117 -0.075 0.000 1.001 136 I CA -0.878 60.427 61.300 0.008 0.000 1.193 136 I CB 0.578 38.556 38.000 -0.036 0.000 1.345 136 I HN 0.005 nan 8.210 nan 0.000 0.461 137 Y N 3.817 124.102 120.300 -0.026 0.000 2.567 137 Y HA 0.427 4.977 4.550 0.000 0.000 0.333 137 Y C 0.084 175.935 175.900 -0.081 0.000 1.106 137 Y CA -1.102 56.993 58.100 -0.009 0.000 1.157 137 Y CB 1.111 39.615 38.460 0.073 0.000 1.277 137 Y HN 0.576 nan 8.280 nan 0.000 0.490 138 D N -1.809 118.643 120.400 0.086 0.000 2.621 138 D HA 0.192 4.832 4.640 -0.000 0.000 0.255 138 D C -0.127 176.156 176.300 -0.028 0.000 1.122 138 D CA -0.612 53.308 54.000 -0.133 0.000 1.096 138 D CB 0.279 41.030 40.800 -0.081 0.000 1.282 138 D HN 0.382 nan 8.370 nan 0.000 0.619 139 Y N -0.493 119.905 120.300 0.164 0.000 2.421 139 Y HA 0.000 4.550 4.550 -0.000 0.000 0.292 139 Y C 2.457 178.512 175.900 0.257 0.000 1.136 139 Y CA 0.739 58.984 58.100 0.241 0.000 1.255 139 Y CB -0.481 38.100 38.460 0.202 0.000 0.991 139 Y HN 0.250 nan 8.280 nan 0.000 0.552 140 S N 0.300 116.173 115.700 0.288 0.000 2.362 140 S HA -0.117 4.353 4.470 -0.000 0.000 0.221 140 S C 1.526 176.251 174.600 0.208 0.000 1.032 140 S CA 1.267 59.592 58.200 0.209 0.000 0.973 140 S CB -0.386 62.896 63.200 0.136 0.000 0.849 140 S HN 0.707 nan 8.310 nan 0.000 0.465 141 N N 1.139 119.969 118.700 0.216 0.000 2.314 141 N HA 0.081 4.821 4.740 -0.000 0.000 0.200 141 N C 0.951 176.662 175.510 0.336 0.000 1.135 141 N CA -0.123 53.058 53.050 0.219 0.000 0.835 141 N CB -0.720 37.860 38.487 0.154 0.000 0.989 141 N HN 0.271 nan 8.380 nan 0.000 0.478 142 F N 1.990 122.062 119.950 0.204 0.000 2.115 142 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 142 F C 1.319 177.141 175.800 0.037 0.000 1.092 142 F CA 1.707 59.795 58.000 0.147 0.000 1.245 142 F CB -0.279 38.868 39.000 0.245 0.000 0.995 142 F HN 0.065 nan 8.300 nan 0.000 0.481 143 D N 0.361 120.700 120.400 -0.102 0.000 2.265 143 D HA -0.190 4.450 4.640 -0.000 0.000 0.208 143 D C 1.873 178.058 176.300 -0.191 0.000 0.977 143 D CA 1.172 55.029 54.000 -0.238 0.000 0.871 143 D CB -0.349 40.413 40.800 -0.062 0.000 0.925 143 D HN 0.454 nan 8.370 nan 0.000 0.485 144 K N 0.955 121.332 120.400 -0.038 0.000 2.515 144 K HA -0.036 4.284 4.320 -0.000 0.000 0.196 144 K C 2.221 178.833 176.600 0.021 0.000 1.038 144 K CA 0.147 56.465 56.287 0.051 0.000 0.967 144 K CB -0.150 32.461 32.500 0.184 0.000 0.780 144 K HN 0.383 nan 8.250 nan 0.000 0.483 145 I N -2.408 118.009 120.570 -0.256 0.000 2.700 145 I HA -0.149 4.021 4.170 -0.000 0.000 0.261 145 I C 2.120 178.107 176.117 -0.218 0.000 1.219 145 I CA 1.007 62.075 61.300 -0.386 0.000 1.463 145 I CB -0.488 37.102 38.000 -0.682 0.000 1.092 145 I HN -0.086 nan 8.210 nan 0.000 0.452 146 A N 2.255 124.959 122.820 -0.194 0.000 2.070 146 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 146 A C 2.230 179.767 177.584 -0.079 0.000 1.159 146 A CA 1.468 53.423 52.037 -0.137 0.000 0.656 146 A CB -0.504 18.424 19.000 -0.119 0.000 0.800 146 A HN 0.600 nan 8.150 nan 0.000 0.453 147 K N -0.396 119.977 120.400 -0.044 0.000 2.487 147 K HA 0.024 4.344 4.320 -0.000 0.000 0.192 147 K C -0.363 176.232 176.600 -0.008 0.000 1.027 147 K CA 0.337 56.614 56.287 -0.016 0.000 1.054 147 K CB 0.151 32.656 32.500 0.008 0.000 0.824 147 K HN 0.286 nan 8.250 nan 0.000 0.510 148 D N 1.418 121.808 120.400 -0.018 0.000 2.441 148 D HA 0.099 4.739 4.640 -0.000 0.000 0.231 148 D C -1.771 174.500 176.300 -0.048 0.000 1.073 148 D CA -2.551 51.442 54.000 -0.013 0.000 0.850 148 D CB 1.624 42.438 40.800 0.023 0.000 1.062 148 D HN -0.128 nan 8.370 nan 0.000 0.524 149 P HA -0.051 nan 4.420 nan 0.000 0.233 149 P C 0.615 177.878 177.300 -0.061 0.000 1.167 149 P CA 0.447 63.517 63.100 -0.050 0.000 0.770 149 P CB 0.483 32.164 31.700 -0.031 0.000 0.837 150 K N -0.247 120.122 120.400 -0.053 0.000 2.487 150 K HA 0.151 4.471 4.320 -0.000 0.000 0.192 150 K C 0.832 177.368 176.600 -0.107 0.000 1.027 150 K CA 0.251 56.501 56.287 -0.060 0.000 1.054 150 K CB 0.047 32.529 32.500 -0.029 0.000 0.824 150 K HN 0.283 nan 8.250 nan 0.000 0.510 151 I N 2.109 122.603 120.570 -0.126 0.000 2.310 151 I HA 0.021 4.191 4.170 -0.000 0.000 0.287 151 I C 0.432 176.400 176.117 -0.247 0.000 1.073 151 I CA -0.236 60.956 61.300 -0.180 0.000 1.216 151 I CB 0.995 38.897 38.000 -0.165 0.000 1.415 151 I HN 0.004 nan 8.210 nan 0.000 0.480 152 D N 4.998 125.156 120.400 -0.403 0.000 2.213 152 D HA 0.131 4.771 4.640 -0.000 0.000 0.205 152 D C 0.721 176.782 176.300 -0.399 0.000 0.961 152 D CA 0.705 54.416 54.000 -0.481 0.000 0.853 152 D CB 0.764 40.962 40.800 -1.005 0.000 0.967 152 D HN 0.580 nan 8.370 nan 0.000 0.496 153 A N 0.134 122.659 122.820 -0.491 0.000 2.599 153 A HA 0.546 4.866 4.320 -0.000 0.000 0.290 153 A C -1.004 176.505 177.584 -0.125 0.000 1.101 153 A CA -0.687 51.192 52.037 -0.264 0.000 0.674 153 A CB 1.498 20.342 19.000 -0.259 0.000 1.277 153 A HN -0.042 nan 8.150 nan 0.000 0.419 154 V N -1.919 118.019 119.914 0.040 0.000 2.815 154 V HA 0.855 4.975 4.120 -0.000 0.000 0.314 154 V C -1.102 175.204 176.094 0.353 0.000 1.064 154 V CA -0.808 61.607 62.300 0.193 0.000 0.952 154 V CB 1.758 33.692 31.823 0.184 0.000 1.020 154 V HN 1.196 nan 8.190 nan 0.000 0.439 155 Y N 3.721 124.161 120.300 0.234 0.000 2.332 155 Y HA 0.644 5.194 4.550 -0.000 0.000 0.326 155 Y C -0.383 175.545 175.900 0.047 0.000 0.978 155 Y CA -2.229 55.975 58.100 0.175 0.000 1.205 155 Y CB 1.306 39.864 38.460 0.165 0.000 1.131 155 Y HN 0.722 nan 8.280 nan 0.000 0.462 156 I N 7.832 128.598 120.570 0.327 0.000 2.322 156 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 156 I C 0.106 176.182 176.117 -0.068 0.000 1.060 156 I CA 0.181 61.498 61.300 0.028 0.000 1.309 156 I CB 0.564 38.523 38.000 -0.069 0.000 1.415 156 I HN 0.526 nan 8.210 nan 0.000 0.492 157 I N 7.598 128.083 120.570 -0.142 0.000 3.158 157 I HA 0.280 4.449 4.170 -0.000 0.000 0.344 157 I C -0.111 175.953 176.117 -0.088 0.000 1.459 157 I CA -0.034 61.194 61.300 -0.119 0.000 0.956 157 I CB -0.086 37.802 38.000 -0.188 0.000 1.793 157 I HN 0.428 nan 8.210 nan 0.000 0.522 158 L N 1.294 122.445 121.223 -0.120 0.000 2.376 158 L HA 0.606 4.946 4.340 -0.000 0.000 0.267 158 L C -2.253 174.472 176.870 -0.241 0.000 1.035 158 L CA -2.021 52.694 54.840 -0.208 0.000 0.800 158 L CB 0.614 42.472 42.059 -0.334 0.000 1.290 158 L HN -0.076 nan 8.230 nan 0.000 0.462 159 P HA 0.042 nan 4.420 nan 0.000 0.267 159 P C -0.173 176.604 177.300 -0.871 0.000 1.200 159 P CA -0.062 62.200 63.100 -1.397 0.000 0.772 159 P CB 0.383 31.209 31.700 -1.458 0.000 0.855 160 N N 0.856 119.021 118.700 -0.892 0.000 2.091 160 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 160 N C 1.584 176.718 175.510 -0.627 0.000 1.021 160 N CA 2.054 54.571 53.050 -0.888 0.000 0.862 160 N CB -1.071 37.232 38.487 -0.307 0.000 1.018 160 N HN 0.492 nan 8.380 nan 0.000 0.429 161 S N 0.101 115.588 115.700 -0.355 0.000 2.507 161 S HA 0.020 4.490 4.470 -0.000 0.000 0.235 161 S C 1.689 176.205 174.600 -0.140 0.000 0.988 161 S CA 0.475 58.561 58.200 -0.190 0.000 0.944 161 S CB -0.341 62.788 63.200 -0.119 0.000 0.762 161 S HN 0.296 nan 8.310 nan 0.000 0.526 162 L N -0.099 121.021 121.223 -0.173 0.000 2.640 162 L HA 0.300 4.640 4.340 -0.000 0.000 0.230 162 L C 2.158 179.127 176.870 0.166 0.000 1.123 162 L CA 0.036 54.871 54.840 -0.009 0.000 0.900 162 L CB -0.500 41.482 42.059 -0.127 0.000 1.146 162 L HN 0.381 nan 8.230 nan 0.000 0.484 163 H N 0.560 119.613 119.070 -0.028 0.000 2.290 163 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 163 H C 2.383 177.758 175.328 0.078 0.000 1.087 163 H CA 1.035 57.094 56.048 0.018 0.000 1.291 163 H CB 0.263 30.026 29.762 0.003 0.000 1.369 163 H HN 0.427 nan 8.280 nan 0.000 0.492 164 A N 1.773 124.712 122.820 0.199 0.000 1.859 164 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 164 A C 2.286 179.937 177.584 0.111 0.000 1.198 164 A CA 2.190 54.310 52.037 0.138 0.000 0.629 164 A CB -0.723 18.328 19.000 0.086 0.000 0.830 164 A HN 0.727 nan 8.150 nan 0.000 0.446 165 E N -1.520 118.721 120.200 0.068 0.000 2.118 165 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 165 E C 1.723 178.242 176.600 -0.134 0.000 0.992 165 E CA 1.529 57.901 56.400 -0.048 0.000 0.804 165 E CB -0.527 29.093 29.700 -0.135 0.000 0.741 165 E HN 0.601 nan 8.360 nan 0.000 0.458 166 F N 1.358 121.291 119.950 -0.027 0.000 2.367 166 F HA 0.168 4.695 4.527 -0.000 0.000 0.298 166 F C 2.581 178.404 175.800 0.038 0.000 1.094 166 F CA 0.775 58.739 58.000 -0.060 0.000 1.409 166 F CB -0.129 38.706 39.000 -0.274 0.000 1.064 166 F HN 0.115 nan 8.300 nan 0.000 0.528 167 A N 0.312 123.221 122.820 0.149 0.000 1.898 167 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 167 A C 2.202 179.784 177.584 -0.003 0.000 1.181 167 A CA 1.355 53.398 52.037 0.009 0.000 0.620 167 A CB -0.899 18.155 19.000 0.090 0.000 0.819 167 A HN 0.355 nan 8.150 nan 0.000 0.442 168 I N -0.924 119.738 120.570 0.154 0.000 2.252 168 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 168 I C 2.706 178.911 176.117 0.146 0.000 1.102 168 I CA 1.213 62.647 61.300 0.223 0.000 1.385 168 I CB -0.324 37.762 38.000 0.142 0.000 1.064 168 I HN 0.262 nan 8.210 nan 0.000 0.414 169 R N 0.783 121.340 120.500 0.096 0.000 2.120 169 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 169 R C 2.436 178.768 176.300 0.053 0.000 1.123 169 R CA 1.306 57.461 56.100 0.092 0.000 0.975 169 R CB -0.406 29.984 30.300 0.150 0.000 0.866 169 R HN 0.365 nan 8.270 nan 0.000 0.446 170 A N 0.781 123.657 122.820 0.093 0.000 1.873 170 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 170 A C 1.797 179.296 177.584 -0.140 0.000 1.186 170 A CA 1.145 53.128 52.037 -0.091 0.000 0.616 170 A CB -0.537 18.417 19.000 -0.077 0.000 0.823 170 A HN 0.164 nan 8.150 nan 0.000 0.442 171 F N 0.382 120.340 119.950 0.015 0.000 2.134 171 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 171 F C 2.213 177.982 175.800 -0.051 0.000 1.097 171 F CA 1.659 59.645 58.000 -0.024 0.000 1.264 171 F CB -0.433 38.567 39.000 0.001 0.000 1.001 171 F HN 0.139 nan 8.300 nan 0.000 0.479 172 K N -0.267 120.219 120.400 0.144 0.000 2.280 172 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 172 K C 1.826 178.417 176.600 -0.016 0.000 1.047 172 K CA 0.931 57.248 56.287 0.050 0.000 0.942 172 K CB -0.309 32.210 32.500 0.032 0.000 0.739 172 K HN 0.210 nan 8.250 nan 0.000 0.457 173 A N 0.432 123.213 122.820 -0.063 0.000 2.275 173 A HA 0.240 4.560 4.320 -0.000 0.000 0.212 173 A C 1.134 178.650 177.584 -0.112 0.000 1.201 173 A CA 0.515 52.472 52.037 -0.133 0.000 0.843 173 A CB -0.174 18.666 19.000 -0.267 0.000 0.873 173 A HN 0.337 nan 8.150 nan 0.000 0.492 174 G N -0.047 108.718 108.800 -0.059 0.000 2.198 174 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 174 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 174 G C -0.151 174.674 174.900 -0.126 0.000 1.042 174 G CA 0.466 45.525 45.100 -0.068 0.000 0.791 174 G HN 0.410 nan 8.290 nan 0.000 0.502 175 K N -0.277 120.049 120.400 -0.124 0.000 2.281 175 K HA 0.577 4.897 4.320 -0.000 0.000 0.242 175 K C 0.140 176.652 176.600 -0.146 0.000 0.971 175 K CA -0.978 55.201 56.287 -0.181 0.000 0.834 175 K CB 1.137 33.527 32.500 -0.183 0.000 1.181 175 K HN 0.414 nan 8.250 nan 0.000 0.435 176 H N -0.714 118.367 119.070 0.018 0.000 2.607 176 H HA 0.336 4.892 4.556 -0.000 0.000 0.367 176 H C -0.314 175.000 175.328 -0.022 0.000 1.181 176 H CA -0.279 55.842 56.048 0.122 0.000 1.402 176 H CB 0.957 30.824 29.762 0.175 0.000 1.474 176 H HN 0.026 nan 8.280 nan 0.000 0.596 177 V N 2.677 122.675 119.914 0.140 0.000 2.483 177 V HA 0.154 4.274 4.120 -0.000 0.000 0.297 177 V C -0.582 175.566 176.094 0.088 0.000 1.027 177 V CA -0.742 61.538 62.300 -0.034 0.000 0.855 177 V CB 1.474 33.042 31.823 -0.424 0.000 0.995 177 V HN 0.626 nan 8.190 nan 0.000 0.424 178 M N 6.061 125.703 119.600 0.070 0.000 2.061 178 M HA 0.587 5.067 4.480 -0.000 0.000 0.346 178 M C -0.887 175.389 176.300 -0.040 0.000 1.112 178 M CA 0.222 55.488 55.300 -0.057 0.000 1.021 178 M CB 0.798 33.249 32.600 -0.248 0.000 1.530 178 M HN 0.757 nan 8.290 nan 0.000 0.437 179 C N 5.166 124.450 119.300 -0.026 0.000 2.408 179 C HA 0.610 5.070 4.460 -0.000 0.000 0.321 179 C C 0.021 174.979 174.990 -0.054 0.000 1.245 179 C CA -0.604 58.394 59.018 -0.033 0.000 1.523 179 C CB 1.160 28.873 27.740 -0.044 0.000 2.178 179 C HN 0.875 nan 8.230 nan 0.000 0.488 180 E N 2.622 122.773 120.200 -0.081 0.000 2.409 180 E HA 0.232 4.582 4.350 -0.000 0.000 0.257 180 E C -0.240 176.325 176.600 -0.058 0.000 1.150 180 E CA 0.151 56.541 56.400 -0.018 0.000 0.942 180 E CB 0.814 30.539 29.700 0.042 0.000 0.979 180 E HN 0.719 nan 8.360 nan 0.000 0.447 181 K N 1.375 121.710 120.400 -0.107 0.000 2.098 181 K HA 0.445 4.765 4.320 -0.000 0.000 0.261 181 K C -2.438 174.201 176.600 0.065 0.000 0.987 181 K CA -1.929 54.272 56.287 -0.143 0.000 0.916 181 K CB -0.421 31.791 32.500 -0.480 0.000 1.039 181 K HN 0.101 nan 8.250 nan 0.000 0.455 182 P HA 0.015 nan 4.420 nan 0.000 0.275 182 P C 0.470 177.840 177.300 0.117 0.000 1.228 182 P CA -0.499 62.619 63.100 0.030 0.000 0.786 182 P CB 0.985 32.701 31.700 0.027 0.000 0.927 183 M N 1.995 121.649 119.600 0.090 0.000 2.151 183 M HA -0.194 4.286 4.480 -0.000 0.000 0.256 183 M C 0.517 176.939 176.300 0.203 0.000 1.072 183 M CA 2.532 57.923 55.300 0.152 0.000 1.090 183 M CB -0.283 32.379 32.600 0.104 0.000 1.294 183 M HN 0.576 nan 8.290 nan 0.000 0.415 184 A N -1.964 120.906 122.820 0.083 0.000 2.529 184 A HA 0.482 4.802 4.320 -0.000 0.000 0.296 184 A C 0.326 177.900 177.584 -0.017 0.000 1.205 184 A CA -0.015 52.036 52.037 0.023 0.000 0.671 184 A CB 0.288 19.317 19.000 0.049 0.000 1.301 184 A HN 0.385 nan 8.150 nan 0.000 0.450 185 T N -1.563 112.975 114.554 -0.026 0.000 3.145 185 T HA 0.484 4.834 4.350 -0.000 0.000 0.255 185 T C 0.309 175.014 174.700 0.009 0.000 1.039 185 T CA 0.685 62.781 62.100 -0.007 0.000 0.928 185 T CB -0.921 67.937 68.868 -0.018 0.000 1.029 185 T HN 1.906 nan 8.240 nan 0.000 0.554 186 S N -0.803 114.899 115.700 0.004 0.000 2.537 186 S HA 0.504 4.974 4.470 -0.000 0.000 0.271 186 S C 0.589 175.181 174.600 -0.014 0.000 1.148 186 S CA -0.609 57.590 58.200 -0.001 0.000 0.868 186 S CB 1.502 64.700 63.200 -0.003 0.000 1.115 186 S HN -0.116 nan 8.310 nan 0.000 0.461 187 V N 2.036 121.929 119.914 -0.035 0.000 2.343 187 V HA -0.102 4.018 4.120 -0.000 0.000 0.247 187 V C 3.063 179.128 176.094 -0.049 0.000 1.051 187 V CA 2.533 64.794 62.300 -0.065 0.000 1.036 187 V CB -1.589 30.165 31.823 -0.115 0.000 0.654 187 V HN 1.059 nan 8.190 nan 0.000 0.451 188 A N -0.064 122.733 122.820 -0.038 0.000 1.917 188 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 188 A C 2.000 179.578 177.584 -0.009 0.000 1.182 188 A CA 2.258 54.280 52.037 -0.026 0.000 0.633 188 A CB -0.691 18.296 19.000 -0.021 0.000 0.819 188 A HN 0.531 nan 8.150 nan 0.000 0.448 189 D N -0.759 119.641 120.400 0.000 0.000 2.178 189 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 189 D C 1.973 178.294 176.300 0.035 0.000 0.980 189 D CA 1.129 55.141 54.000 0.020 0.000 0.842 189 D CB -0.528 40.285 40.800 0.022 0.000 0.948 189 D HN 0.458 nan 8.370 nan 0.000 0.472 190 C N 0.195 119.510 119.300 0.024 0.000 2.429 190 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 190 C C 2.645 177.655 174.990 0.033 0.000 1.262 190 C CA 0.505 59.546 59.018 0.038 0.000 1.733 190 C CB -0.720 27.029 27.740 0.014 0.000 2.010 190 C HN 0.323 nan 8.230 nan 0.000 0.483 191 Q N 0.909 120.712 119.800 0.006 0.000 2.119 191 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 191 Q C 2.303 178.309 176.000 0.010 0.000 0.972 191 Q CA 1.569 57.371 55.803 -0.001 0.000 0.847 191 Q CB -0.335 28.390 28.738 -0.021 0.000 0.903 191 Q HN 0.559 nan 8.270 nan 0.000 0.433 192 R N -0.792 119.719 120.500 0.020 0.000 2.096 192 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 192 R C 2.330 178.662 176.300 0.054 0.000 1.127 192 R CA 1.705 57.822 56.100 0.028 0.000 0.968 192 R CB -0.285 30.034 30.300 0.032 0.000 0.861 192 R HN 0.372 nan 8.270 nan 0.000 0.440 193 M N 0.104 119.759 119.600 0.091 0.000 2.132 193 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 193 M C 2.206 178.561 176.300 0.092 0.000 1.065 193 M CA 1.620 57.024 55.300 0.174 0.000 1.122 193 M CB -0.208 32.517 32.600 0.207 0.000 1.365 193 M HN 0.094 nan 8.290 nan 0.000 0.411 194 I N 0.210 120.803 120.570 0.040 0.000 2.179 194 I HA -0.304 3.865 4.170 -0.000 0.000 0.242 194 I C 1.884 177.943 176.117 -0.097 0.000 1.088 194 I CA 1.147 62.434 61.300 -0.021 0.000 1.357 194 I CB -0.623 37.382 38.000 0.008 0.000 1.051 194 I HN 0.267 nan 8.210 nan 0.000 0.409 195 D N 1.222 121.584 120.400 -0.063 0.000 2.123 195 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 195 D C 2.255 178.474 176.300 -0.134 0.000 0.992 195 D CA 1.668 55.622 54.000 -0.077 0.000 0.833 195 D CB -0.249 40.527 40.800 -0.040 0.000 0.954 195 D HN 0.361 nan 8.370 nan 0.000 0.455 196 A N 1.071 123.811 122.820 -0.134 0.000 1.933 196 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 196 A C 2.325 179.555 177.584 -0.590 0.000 1.175 196 A CA 2.222 54.152 52.037 -0.178 0.000 0.628 196 A CB -0.652 18.387 19.000 0.065 0.000 0.814 196 A HN 0.245 nan 8.150 nan 0.000 0.444 197 A N -0.148 122.081 122.820 -0.984 0.000 1.877 197 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 197 A C 2.123 179.378 177.584 -0.549 0.000 1.186 197 A CA 1.799 53.017 52.037 -1.366 0.000 0.620 197 A CB -0.448 18.028 19.000 -0.873 0.000 0.822 197 A HN 0.527 nan 8.150 nan 0.000 0.443 198 K N -0.379 119.831 120.400 -0.316 0.000 2.057 198 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 198 K C 2.275 178.790 176.600 -0.142 0.000 1.049 198 K CA 1.146 57.332 56.287 -0.168 0.000 0.931 198 K CB -0.323 32.112 32.500 -0.109 0.000 0.714 198 K HN 0.447 nan 8.250 nan 0.000 0.440 199 A N 1.185 123.914 122.820 -0.152 0.000 1.972 199 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 199 A C 2.193 179.724 177.584 -0.088 0.000 1.169 199 A CA 1.794 53.772 52.037 -0.098 0.000 0.635 199 A CB -0.404 18.549 19.000 -0.078 0.000 0.810 199 A HN 0.334 nan 8.150 nan 0.000 0.446 200 A N -1.536 121.207 122.820 -0.128 0.000 2.218 200 A HA 0.197 4.516 4.320 -0.000 0.000 0.209 200 A C 0.909 178.454 177.584 -0.065 0.000 1.168 200 A CA 0.705 52.702 52.037 -0.068 0.000 0.804 200 A CB -0.725 18.276 19.000 0.000 0.000 0.834 200 A HN 0.740 nan 8.150 nan 0.000 0.482 201 N N -1.078 117.569 118.700 -0.088 0.000 2.735 201 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 201 N C -0.885 174.621 175.510 -0.008 0.000 1.083 201 N CA 0.434 53.457 53.050 -0.044 0.000 0.703 201 N CB -0.460 38.014 38.487 -0.022 0.000 1.005 201 N HN 0.271 nan 8.380 nan 0.000 0.550 202 K N 0.898 121.287 120.400 -0.018 0.000 2.350 202 K HA 0.426 4.746 4.320 -0.000 0.000 0.241 202 K C -0.164 176.597 176.600 0.267 0.000 0.994 202 K CA -0.510 55.842 56.287 0.108 0.000 0.839 202 K CB 1.272 33.836 32.500 0.105 0.000 1.244 202 K HN 0.113 nan 8.250 nan 0.000 0.443 203 K N 1.014 121.765 120.400 0.584 0.000 2.174 203 K HA 0.338 4.658 4.320 -0.000 0.000 0.275 203 K C -0.417 176.449 176.600 0.444 0.000 1.015 203 K CA -0.812 55.703 56.287 0.380 0.000 0.933 203 K CB 0.678 33.320 32.500 0.236 0.000 1.025 203 K HN 0.172 nan 8.250 nan 0.000 0.463 204 L N 3.853 125.272 121.223 0.327 0.000 2.343 204 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 204 L C -1.134 175.879 176.870 0.238 0.000 0.996 204 L CA -0.228 54.834 54.840 0.369 0.000 0.831 204 L CB 1.379 43.658 42.059 0.367 0.000 1.232 204 L HN 0.699 nan 8.230 nan 0.000 0.413 205 M N 5.315 125.033 119.600 0.197 0.000 2.326 205 M HA 0.554 5.034 4.480 -0.000 0.000 0.306 205 M C -1.439 174.924 176.300 0.105 0.000 1.054 205 M CA -0.662 54.735 55.300 0.162 0.000 0.922 205 M CB 1.514 34.197 32.600 0.138 0.000 1.632 205 M HN 0.406 nan 8.290 nan 0.000 0.436 206 I N 3.087 123.735 120.570 0.130 0.000 2.440 206 I HA 0.284 4.454 4.170 -0.000 0.000 0.294 206 I C 1.223 177.303 176.117 -0.062 0.000 0.995 206 I CA -0.392 60.915 61.300 0.012 0.000 1.306 206 I CB 1.057 39.073 38.000 0.027 0.000 1.407 206 I HN 0.925 nan 8.210 nan 0.000 0.501 207 G N 5.839 114.545 108.800 -0.155 0.000 3.180 207 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.252 207 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.252 207 G C -0.263 174.561 174.900 -0.126 0.000 0.871 207 G CA -0.066 44.997 45.100 -0.062 0.000 1.979 207 G HN 0.456 nan 8.290 nan 0.000 0.624 208 Y N 0.914 121.212 120.300 -0.003 0.000 2.724 208 Y HA 0.144 4.694 4.550 0.000 0.000 0.332 208 Y C 2.111 177.995 175.900 -0.026 0.000 1.276 208 Y CA -1.077 56.909 58.100 -0.189 0.000 1.597 208 Y CB 0.258 38.235 38.460 -0.805 0.000 1.584 208 Y HN 0.560 nan 8.280 nan 0.000 0.478 209 R N -1.379 119.269 120.500 0.247 0.000 2.139 209 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 209 R C 1.351 177.753 176.300 0.170 0.000 1.145 209 R CA 1.897 58.137 56.100 0.234 0.000 0.976 209 R CB -1.212 29.151 30.300 0.106 0.000 0.866 209 R HN 0.495 nan 8.270 nan 0.000 0.449 210 C N 0.856 120.267 119.300 0.185 0.000 2.437 210 C HA -0.001 4.459 4.460 -0.000 0.000 0.283 210 C C 1.777 176.757 174.990 -0.016 0.000 1.424 210 C CA 0.405 59.513 59.018 0.151 0.000 1.782 210 C CB -1.464 26.499 27.740 0.372 0.000 1.833 210 C HN 0.566 nan 8.230 nan 0.000 0.532 211 H N -2.351 116.520 119.070 -0.331 0.000 2.547 211 H HA -0.006 4.550 4.556 -0.000 0.000 0.266 211 H C 0.300 174.947 175.328 -1.135 0.000 0.988 211 H CA 0.653 56.212 56.048 -0.815 0.000 1.147 211 H CB 0.167 29.362 29.762 -0.946 0.000 1.365 211 H HN 0.599 nan 8.280 nan 0.000 0.589 212 Y N -0.569 119.718 120.300 -0.021 0.000 2.768 212 Y HA 0.138 4.688 4.550 -0.000 0.000 0.249 212 Y C -0.387 175.475 175.900 -0.063 0.000 1.146 212 Y CA -0.873 57.192 58.100 -0.059 0.000 1.171 212 Y CB 0.407 38.824 38.460 -0.071 0.000 1.249 212 Y HN 0.031 nan 8.280 nan 0.000 0.567 213 D N 1.000 121.404 120.400 0.006 0.000 2.232 213 D HA 0.270 4.910 4.640 -0.000 0.000 0.242 213 D C -1.932 174.366 176.300 -0.003 0.000 1.093 213 D CA -2.149 51.846 54.000 -0.008 0.000 0.845 213 D CB 1.878 42.668 40.800 -0.017 0.000 1.124 213 D HN -0.127 nan 8.370 nan 0.000 0.467 214 P HA -0.223 nan 4.420 nan 0.000 0.215 214 P C 1.429 178.739 177.300 0.016 0.000 1.163 214 P CA 1.362 64.473 63.100 0.018 0.000 0.894 214 P CB 0.092 31.810 31.700 0.030 0.000 0.791 215 M N -1.423 118.190 119.600 0.022 0.000 2.117 215 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 215 M C 1.703 178.027 176.300 0.040 0.000 1.065 215 M CA 1.714 57.031 55.300 0.028 0.000 1.114 215 M CB -2.183 30.434 32.600 0.027 0.000 1.361 215 M HN -0.052 nan 8.290 nan 0.000 0.408 216 N N -0.164 118.562 118.700 0.044 0.000 2.166 216 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 216 N C 1.642 177.163 175.510 0.019 0.000 1.019 216 N CA 0.930 54.027 53.050 0.079 0.000 0.856 216 N CB -0.019 38.517 38.487 0.081 0.000 0.993 216 N HN 0.153 nan 8.380 nan 0.000 0.426 217 R N 0.479 120.960 120.500 -0.032 0.000 2.148 217 R HA 0.117 4.457 4.340 -0.000 0.000 0.227 217 R C 1.873 178.167 176.300 -0.010 0.000 1.103 217 R CA 0.816 56.885 56.100 -0.052 0.000 0.983 217 R CB -0.944 29.322 30.300 -0.057 0.000 0.874 217 R HN 0.254 nan 8.270 nan 0.000 0.451 218 A N 1.045 123.871 122.820 0.010 0.000 1.929 218 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 218 A C 2.333 179.933 177.584 0.026 0.000 1.176 218 A CA 1.461 53.508 52.037 0.017 0.000 0.628 218 A CB -0.412 18.601 19.000 0.021 0.000 0.816 218 A HN 0.293 nan 8.150 nan 0.000 0.444 219 A N -0.533 122.315 122.820 0.046 0.000 1.898 219 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 219 A C 2.207 179.825 177.584 0.056 0.000 1.181 219 A CA 1.686 53.761 52.037 0.063 0.000 0.620 219 A CB -0.871 18.195 19.000 0.111 0.000 0.819 219 A HN 0.341 nan 8.150 nan 0.000 0.442 220 V N 0.276 120.227 119.914 0.062 0.000 2.343 220 V HA -0.263 3.856 4.120 -0.000 0.000 0.247 220 V C 2.558 178.662 176.094 0.016 0.000 1.051 220 V CA 2.403 64.732 62.300 0.048 0.000 1.036 220 V CB -0.595 31.245 31.823 0.029 0.000 0.654 220 V HN 0.697 nan 8.190 nan 0.000 0.451 221 K N 0.404 120.809 120.400 0.009 0.000 2.026 221 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 221 K C 2.157 178.758 176.600 0.002 0.000 1.048 221 K CA 1.988 58.277 56.287 0.003 0.000 0.929 221 K CB -0.250 32.251 32.500 0.002 0.000 0.713 221 K HN 0.525 nan 8.250 nan 0.000 0.439 222 L N -0.638 120.588 121.223 0.005 0.000 2.141 222 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 222 L C 1.964 178.830 176.870 -0.006 0.000 1.094 222 L CA 1.449 56.289 54.840 0.000 0.000 0.763 222 L CB -0.473 41.588 42.059 0.004 0.000 0.908 222 L HN 0.101 nan 8.230 nan 0.000 0.437 223 I N -0.413 120.153 120.570 -0.007 0.000 2.252 223 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 223 I C 2.593 178.695 176.117 -0.025 0.000 1.102 223 I CA 0.849 62.136 61.300 -0.021 0.000 1.385 223 I CB -0.341 37.641 38.000 -0.029 0.000 1.064 223 I HN 0.279 nan 8.210 nan 0.000 0.414 224 R N 1.087 121.576 120.500 -0.017 0.000 2.189 224 R HA -0.097 4.243 4.340 -0.000 0.000 0.223 224 R C 1.437 177.729 176.300 -0.013 0.000 1.092 224 R CA 0.866 56.957 56.100 -0.015 0.000 0.989 224 R CB -0.578 29.719 30.300 -0.006 0.000 0.876 224 R HN 0.530 nan 8.270 nan 0.000 0.457 225 E N 0.663 120.856 120.200 -0.011 0.000 2.494 225 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 225 E C -0.022 176.570 176.600 -0.014 0.000 1.074 225 E CA -0.241 56.153 56.400 -0.010 0.000 0.867 225 E CB -0.296 29.399 29.700 -0.008 0.000 0.924 225 E HN 0.305 nan 8.360 nan 0.000 0.502 226 N N 1.132 119.821 118.700 -0.018 0.000 2.747 226 N HA -0.282 4.458 4.740 -0.000 0.000 0.249 226 N C 0.704 176.202 175.510 -0.020 0.000 1.107 226 N CA 0.095 53.133 53.050 -0.021 0.000 0.707 226 N CB -0.475 38.001 38.487 -0.019 0.000 1.054 226 N HN 0.315 nan 8.380 nan 0.000 0.555 227 Q N -0.162 119.627 119.800 -0.019 0.000 2.364 227 Q HA -0.022 4.318 4.340 -0.000 0.000 0.207 227 Q C 1.782 177.770 176.000 -0.019 0.000 0.970 227 Q CA 0.905 56.697 55.803 -0.018 0.000 0.888 227 Q CB 0.185 28.914 28.738 -0.014 0.000 0.951 227 Q HN 0.624 nan 8.270 nan 0.000 0.469 228 L N -1.262 119.948 121.223 -0.022 0.000 2.590 228 L HA 0.249 4.589 4.340 -0.000 0.000 0.227 228 L C 1.047 177.901 176.870 -0.026 0.000 1.099 228 L CA 0.214 55.039 54.840 -0.024 0.000 0.872 228 L CB 0.015 42.056 42.059 -0.030 0.000 1.088 228 L HN 0.240 nan 8.230 nan 0.000 0.479 229 G N 1.396 110.180 108.800 -0.027 0.000 2.632 229 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.224 229 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.224 229 G C -0.244 174.635 174.900 -0.034 0.000 1.341 229 G CA -0.318 44.766 45.100 -0.026 0.000 0.880 229 G HN 0.197 nan 8.290 nan 0.000 0.566 230 K N 0.486 120.867 120.400 -0.032 0.000 2.412 230 K HA 0.367 4.687 4.320 -0.000 0.000 0.284 230 K C 0.756 177.327 176.600 -0.048 0.000 1.046 230 K CA -0.325 55.939 56.287 -0.038 0.000 0.999 230 K CB -0.214 32.268 32.500 -0.029 0.000 0.941 230 K HN 0.452 nan 8.250 nan 0.000 0.474 231 L N 4.070 125.253 121.223 -0.067 0.000 2.410 231 L HA 0.166 4.506 4.340 -0.000 0.000 0.273 231 L C 1.299 178.119 176.870 -0.082 0.000 1.152 231 L CA 0.005 54.792 54.840 -0.088 0.000 0.855 231 L CB 0.972 42.952 42.059 -0.132 0.000 1.129 231 L HN 0.990 nan 8.230 nan 0.000 0.463 232 G N 2.987 111.744 108.800 -0.071 0.000 2.649 232 G HA2 0.259 4.219 3.960 -0.000 0.000 0.199 232 G HA3 0.259 4.219 3.960 -0.000 0.000 0.199 232 G C -0.154 174.719 174.900 -0.044 0.000 1.085 232 G CA 0.031 45.101 45.100 -0.051 0.000 0.804 232 G HN 0.440 nan 8.290 nan 0.000 0.671 233 M N 1.709 121.277 119.600 -0.054 0.000 2.206 233 M HA 0.614 5.094 4.480 -0.000 0.000 0.272 233 M C -1.878 174.379 176.300 -0.072 0.000 1.012 233 M CA -0.523 54.758 55.300 -0.032 0.000 0.986 233 M CB 2.189 34.798 32.600 0.015 0.000 1.740 233 M HN -0.178 nan 8.290 nan 0.000 0.472 234 V N 3.732 123.581 119.914 -0.109 0.000 2.513 234 V HA 0.810 4.930 4.120 -0.000 0.000 0.299 234 V C -0.301 175.643 176.094 -0.251 0.000 1.035 234 V CA -0.428 61.765 62.300 -0.178 0.000 0.889 234 V CB 2.158 33.833 31.823 -0.247 0.000 0.988 234 V HN 0.878 nan 8.190 nan 0.000 0.440 235 T N 2.829 117.207 114.554 -0.294 0.000 2.848 235 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 235 T C -0.240 174.300 174.700 -0.265 0.000 0.995 235 T CA -0.591 61.221 62.100 -0.480 0.000 0.970 235 T CB 1.723 70.306 68.868 -0.475 0.000 0.976 235 T HN 0.930 nan 8.240 nan 0.000 0.441 236 T N -0.130 114.256 114.554 -0.279 0.000 2.903 236 T HA 0.761 5.111 4.350 -0.000 0.000 0.299 236 T C -1.892 172.786 174.700 -0.037 0.000 1.093 236 T CA -0.834 61.246 62.100 -0.033 0.000 1.002 236 T CB 2.281 71.072 68.868 -0.129 0.000 1.127 236 T HN 0.399 nan 8.240 nan 0.000 0.488 237 D N 1.781 122.261 120.400 0.134 0.000 2.977 237 D HA 0.376 5.016 4.640 -0.000 0.000 0.220 237 D C -1.197 175.183 176.300 0.133 0.000 1.267 237 D CA -0.547 53.492 54.000 0.066 0.000 0.884 237 D CB 2.059 42.865 40.800 0.009 0.000 1.667 237 D HN 0.576 nan 8.370 nan 0.000 0.536 238 N N 0.960 119.745 118.700 0.142 0.000 2.500 238 N HA 0.409 5.149 4.740 -0.000 0.000 0.291 238 N C -1.301 174.265 175.510 0.094 0.000 1.092 238 N CA -0.411 52.716 53.050 0.130 0.000 0.890 238 N CB 2.183 40.816 38.487 0.242 0.000 1.466 238 N HN 0.184 nan 8.380 nan 0.000 0.507 239 S N 0.941 116.673 115.700 0.054 0.000 2.607 239 S HA 0.615 5.085 4.470 -0.000 0.000 0.273 239 S C -1.585 173.053 174.600 0.063 0.000 1.148 239 S CA -0.779 57.460 58.200 0.065 0.000 0.833 239 S CB 2.898 66.128 63.200 0.051 0.000 1.130 239 S HN 0.448 nan 8.310 nan 0.000 0.470 240 D N 0.652 121.118 120.400 0.111 0.000 2.747 240 D HA 0.169 4.808 4.640 -0.000 0.000 0.218 240 D C -1.247 175.135 176.300 0.136 0.000 1.230 240 D CA -0.332 53.724 54.000 0.093 0.000 0.774 240 D CB 1.999 42.839 40.800 0.067 0.000 1.667 240 D HN 0.310 nan 8.370 nan 0.000 0.499 241 V N 2.898 122.864 119.914 0.086 0.000 2.485 241 V HA 0.031 4.151 4.120 -0.000 0.000 0.287 241 V C 0.932 177.047 176.094 0.036 0.000 1.022 241 V CA 0.109 62.459 62.300 0.084 0.000 1.067 241 V CB 0.509 32.363 31.823 0.053 0.000 0.967 241 V HN 0.516 nan 8.190 nan 0.000 0.479 242 M N 5.678 125.295 119.600 0.029 0.000 2.251 242 M HA 0.219 4.699 4.480 -0.000 0.000 0.346 242 M C -0.321 175.899 176.300 -0.132 0.000 1.499 242 M CA 0.254 55.466 55.300 -0.146 0.000 1.128 242 M CB 0.171 32.620 32.600 -0.252 0.000 1.809 242 M HN 0.627 nan 8.290 nan 0.000 0.464 243 D N 4.271 124.585 120.400 -0.143 0.000 2.441 243 D HA 0.130 4.770 4.640 -0.000 0.000 0.231 243 D C 0.642 176.854 176.300 -0.146 0.000 1.073 243 D CA -0.129 53.802 54.000 -0.115 0.000 0.850 243 D CB 1.010 41.766 40.800 -0.074 0.000 1.062 243 D HN 0.768 nan 8.370 nan 0.000 0.524 244 Q N 2.916 122.622 119.800 -0.157 0.000 2.437 244 Q HA -0.107 4.233 4.340 -0.000 0.000 0.210 244 Q C 0.056 175.990 176.000 -0.109 0.000 0.972 244 Q CA 0.725 56.434 55.803 -0.157 0.000 0.903 244 Q CB 0.011 28.649 28.738 -0.167 0.000 0.967 244 Q HN 0.334 nan 8.270 nan 0.000 0.486 245 N N 1.366 120.015 118.700 -0.085 0.000 2.467 245 N HA -0.034 4.705 4.740 -0.000 0.000 0.184 245 N C -0.287 175.194 175.510 -0.048 0.000 1.106 245 N CA 0.387 53.403 53.050 -0.057 0.000 0.892 245 N CB 0.071 38.532 38.487 -0.044 0.000 0.969 245 N HN 0.311 nan 8.380 nan 0.000 0.454 246 D N 1.052 121.415 120.400 -0.062 0.000 2.317 246 D HA 0.134 4.774 4.640 -0.000 0.000 0.252 246 D C -1.640 174.630 176.300 -0.049 0.000 1.174 246 D CA -2.101 51.870 54.000 -0.048 0.000 0.866 246 D CB 1.896 42.660 40.800 -0.060 0.000 1.127 246 D HN -0.066 nan 8.370 nan 0.000 0.467 247 P HA -0.158 nan 4.420 nan 0.000 0.215 247 P C 0.968 178.287 177.300 0.030 0.000 1.157 247 P CA 1.890 65.001 63.100 0.019 0.000 0.874 247 P CB 0.167 31.893 31.700 0.044 0.000 0.790 248 A N -0.464 122.372 122.820 0.027 0.000 1.940 248 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 248 A C 2.143 179.553 177.584 -0.291 0.000 1.176 248 A CA 1.541 53.598 52.037 0.033 0.000 0.631 248 A CB -1.136 17.905 19.000 0.068 0.000 0.814 248 A HN 0.144 nan 8.150 nan 0.000 0.446 249 Q N -0.350 119.281 119.800 -0.282 0.000 2.311 249 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 249 Q C 1.956 177.702 176.000 -0.424 0.000 0.954 249 Q CA 1.099 56.647 55.803 -0.426 0.000 0.885 249 Q CB -0.383 28.173 28.738 -0.304 0.000 0.963 249 Q HN 0.828 nan 8.270 nan 0.000 0.471 250 Q N -0.033 119.615 119.800 -0.253 0.000 2.135 250 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 250 Q C 1.903 177.857 176.000 -0.077 0.000 0.981 250 Q CA 1.485 57.206 55.803 -0.135 0.000 0.856 250 Q CB -0.248 28.470 28.738 -0.033 0.000 0.902 250 Q HN 0.650 nan 8.270 nan 0.000 0.425 251 W N 0.090 121.372 121.300 -0.029 0.000 2.678 251 W HA 0.083 4.743 4.660 -0.000 0.000 0.256 251 W C 0.967 177.479 176.519 -0.011 0.000 1.280 251 W CA -0.029 57.302 57.345 -0.022 0.000 1.345 251 W CB -0.303 29.144 29.460 -0.023 0.000 1.118 251 W HN 0.014 nan 8.180 nan 0.000 0.629 252 R N 1.064 121.174 120.500 -0.650 0.000 2.235 252 R HA 0.030 4.370 4.340 -0.000 0.000 0.213 252 R C 2.023 178.235 176.300 -0.147 0.000 1.059 252 R CA 0.855 56.626 56.100 -0.549 0.000 0.997 252 R CB -0.195 29.642 30.300 -0.773 0.000 0.884 252 R HN 0.284 nan 8.270 nan 0.000 0.462 253 L N 0.214 121.361 121.223 -0.128 0.000 2.592 253 L HA 0.135 4.475 4.340 -0.000 0.000 0.227 253 L C 0.347 177.226 176.870 0.015 0.000 1.127 253 L CA 0.055 54.865 54.840 -0.050 0.000 0.884 253 L CB 0.054 42.042 42.059 -0.118 0.000 1.065 253 L HN -0.078 nan 8.230 nan 0.000 0.457 254 R N 0.804 121.338 120.500 0.057 0.000 2.215 254 R HA 0.200 4.540 4.340 -0.000 0.000 0.336 254 R C 0.864 177.221 176.300 0.095 0.000 0.996 254 R CA -0.211 55.934 56.100 0.075 0.000 0.847 254 R CB 1.451 31.810 30.300 0.099 0.000 1.127 254 R HN 0.094 nan 8.270 nan 0.000 0.465 255 R N 2.196 122.730 120.500 0.058 0.000 2.103 255 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 255 R C 1.584 177.914 176.300 0.050 0.000 1.142 255 R CA 2.085 58.212 56.100 0.045 0.000 0.960 255 R CB 0.134 30.437 30.300 0.005 0.000 0.858 255 R HN 0.668 nan 8.270 nan 0.000 0.439 256 E N 0.011 120.235 120.200 0.041 0.000 2.110 256 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 256 E C 1.808 178.427 176.600 0.031 0.000 0.988 256 E CA 1.241 57.657 56.400 0.027 0.000 0.804 256 E CB 0.035 29.745 29.700 0.017 0.000 0.745 256 E HN 0.414 nan 8.360 nan 0.000 0.458 257 L N -0.524 120.744 121.223 0.076 0.000 2.202 257 L HA 0.106 4.446 4.340 -0.000 0.000 0.205 257 L C 2.374 179.333 176.870 0.148 0.000 1.083 257 L CA 0.781 55.665 54.840 0.074 0.000 0.790 257 L CB -0.036 42.115 42.059 0.154 0.000 0.942 257 L HN 0.143 nan 8.230 nan 0.000 0.452 258 A N -0.914 122.082 122.820 0.292 0.000 1.984 258 A HA 0.273 4.593 4.320 -0.000 0.000 0.214 258 A C 1.924 179.623 177.584 0.192 0.000 1.173 258 A CA 1.065 53.330 52.037 0.379 0.000 0.673 258 A CB -0.304 18.898 19.000 0.336 0.000 0.830 258 A HN 0.465 nan 8.150 nan 0.000 0.453 259 G N -2.648 106.222 108.800 0.116 0.000 2.253 259 G HA2 0.231 4.191 3.960 -0.000 0.000 0.251 259 G HA3 0.231 4.191 3.960 -0.000 0.000 0.251 259 G C 1.016 175.976 174.900 0.100 0.000 0.998 259 G CA 0.595 45.745 45.100 0.084 0.000 0.621 259 G HN 2.157 nan 8.290 nan 0.000 0.524 260 G N -1.900 106.972 108.800 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 0.375 175.366 174.900 0.151 0.000 1.300 260 G CA 0.824 45.979 45.100 0.092 0.000 0.843 260 G HN 1.474 nan 8.290 nan 0.000 0.527 261 G N -0.688 108.192 108.800 0.133 0.000 2.928 261 G HA2 0.482 4.441 3.960 -0.000 0.000 0.163 261 G HA3 0.482 4.441 3.960 -0.000 0.000 0.163 261 G C 1.918 176.766 174.900 -0.086 0.000 1.573 261 G CA 1.578 46.754 45.100 0.127 0.000 1.084 261 G HN 1.835 nan 8.290 nan 0.000 0.569 262 S N -0.644 114.692 115.700 -0.607 0.000 2.420 262 S HA -0.176 4.294 4.470 -0.000 0.000 0.237 262 S C 2.310 176.760 174.600 -0.250 0.000 1.023 262 S CA 1.719 59.420 58.200 -0.833 0.000 0.991 262 S CB -0.342 62.317 63.200 -0.902 0.000 0.792 262 S HN 0.410 nan 8.310 nan 0.000 0.488 263 L N 0.827 121.979 121.223 -0.118 0.000 2.027 263 L HA 0.155 4.495 4.340 -0.000 0.000 0.206 263 L C 2.491 179.274 176.870 -0.146 0.000 1.074 263 L CA 1.771 56.504 54.840 -0.177 0.000 0.745 263 L CB -0.780 41.085 42.059 -0.324 0.000 0.898 263 L HN 0.235 nan 8.230 nan 0.000 0.433 264 M N -0.789 118.797 119.600 -0.022 0.000 2.175 264 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 264 M C 1.923 178.252 176.300 0.048 0.000 1.063 264 M CA 1.711 57.023 55.300 0.021 0.000 1.119 264 M CB -1.096 31.581 32.600 0.130 0.000 1.377 264 M HN 0.389 nan 8.290 nan 0.000 0.415 265 D N 0.145 120.595 120.400 0.083 0.000 2.146 265 D HA -0.021 4.619 4.640 -0.000 0.000 0.209 265 D C 1.797 178.204 176.300 0.179 0.000 0.973 265 D CA 1.143 55.234 54.000 0.150 0.000 0.860 265 D CB 0.311 41.259 40.800 0.247 0.000 1.015 265 D HN 0.462 nan 8.370 nan 0.000 0.465 266 I N -4.398 116.272 120.570 0.167 0.000 4.471 266 I HA 0.458 4.628 4.170 -0.000 0.000 0.326 266 I C 1.982 178.292 176.117 0.321 0.000 1.300 266 I CA 0.098 61.597 61.300 0.330 0.000 1.237 266 I CB 0.099 38.254 38.000 0.258 0.000 1.195 266 I HN -0.016 nan 8.210 nan 0.000 0.427 267 G N 2.335 111.228 108.800 0.156 0.000 2.448 267 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 267 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 267 G C 1.602 176.544 174.900 0.070 0.000 1.127 267 G CA 0.882 46.107 45.100 0.208 0.000 0.766 267 G HN 0.499 nan 8.290 nan 0.000 0.552 268 I N -0.798 119.745 120.570 -0.045 0.000 2.399 268 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 268 I C 2.253 178.367 176.117 -0.005 0.000 1.146 268 I CA 1.185 62.421 61.300 -0.107 0.000 1.412 268 I CB 0.015 37.936 38.000 -0.132 0.000 1.076 268 I HN 0.250 nan 8.210 nan 0.000 0.432 269 Y N 0.699 121.117 120.300 0.196 0.000 2.200 269 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 269 Y C 2.594 178.664 175.900 0.284 0.000 1.137 269 Y CA 1.644 59.926 58.100 0.303 0.000 1.163 269 Y CB -1.084 37.581 38.460 0.343 0.000 0.988 269 Y HN 0.183 nan 8.280 nan 0.000 0.518 270 G N -0.369 108.693 108.800 0.437 0.000 2.408 270 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 270 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 270 G C 1.639 176.547 174.900 0.013 0.000 1.150 270 G CA 0.983 46.165 45.100 0.137 0.000 0.776 270 G HN 0.323 nan 8.290 nan 0.000 0.542 271 L N 1.202 122.500 121.223 0.126 0.000 1.976 271 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 271 L C 2.242 179.076 176.870 -0.061 0.000 1.071 271 L CA 2.372 57.220 54.840 0.012 0.000 0.746 271 L CB -0.832 41.100 42.059 -0.211 0.000 0.890 271 L HN 0.255 nan 8.230 nan 0.000 0.432 272 N N -0.337 118.332 118.700 -0.051 0.000 2.223 272 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 272 N C 1.764 177.124 175.510 -0.250 0.000 1.016 272 N CA 1.358 54.384 53.050 -0.040 0.000 0.863 272 N CB -0.180 38.323 38.487 0.026 0.000 0.983 272 N HN 0.561 nan 8.380 nan 0.000 0.429 273 G N -0.298 108.234 108.800 -0.447 0.000 2.402 273 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 273 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 273 G C 1.508 175.783 174.900 -1.042 0.000 1.162 273 G CA 1.220 45.617 45.100 -1.172 0.000 0.777 273 G HN 0.329 nan 8.290 nan 0.000 0.539 274 T N 0.742 114.913 114.554 -0.639 0.000 2.788 274 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 274 T C 2.490 176.950 174.700 -0.400 0.000 1.044 274 T CA 1.167 62.992 62.100 -0.457 0.000 1.139 274 T CB -0.115 68.637 68.868 -0.193 0.000 0.867 274 T HN 0.287 nan 8.240 nan 0.000 0.454 275 R N 0.394 120.738 120.500 -0.260 0.000 2.066 275 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 275 R C 2.472 178.572 176.300 -0.334 0.000 1.131 275 R CA 1.680 57.697 56.100 -0.138 0.000 0.955 275 R CB -0.461 29.900 30.300 0.102 0.000 0.851 275 R HN 0.671 nan 8.270 nan 0.000 0.432 276 Y N -0.630 119.568 120.300 -0.170 0.000 2.457 276 Y HA 0.137 4.687 4.550 -0.000 0.000 0.292 276 Y C 1.690 177.442 175.900 -0.248 0.000 1.125 276 Y CA 0.258 58.238 58.100 -0.200 0.000 1.254 276 Y CB -0.597 37.841 38.460 -0.037 0.000 1.012 276 Y HN -0.109 nan 8.280 nan 0.000 0.555 277 L N -0.007 121.074 121.223 -0.236 0.000 2.072 277 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 277 L C 2.246 178.971 176.870 -0.242 0.000 1.079 277 L CA 1.014 55.761 54.840 -0.156 0.000 0.752 277 L CB -0.389 41.534 42.059 -0.227 0.000 0.906 277 L HN 0.271 nan 8.230 nan 0.000 0.436 278 L N -0.471 120.520 121.223 -0.386 0.000 2.341 278 L HA 0.084 4.424 4.340 -0.000 0.000 0.214 278 L C 1.386 178.008 176.870 -0.413 0.000 1.115 278 L CA 0.619 55.205 54.840 -0.424 0.000 0.820 278 L CB -0.580 41.081 42.059 -0.663 0.000 0.944 278 L HN 0.500 nan 8.230 nan 0.000 0.452 279 G N 1.409 109.846 108.800 -0.604 0.000 2.221 279 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 279 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 279 G C 0.004 174.465 174.900 -0.731 0.000 1.041 279 G CA 0.719 45.281 45.100 -0.896 0.000 0.807 279 G HN 0.599 nan 8.290 nan 0.000 0.502 280 E N -1.863 117.996 120.200 -0.568 0.000 2.439 280 E HA 0.677 5.027 4.350 -0.000 0.000 0.279 280 E C -1.205 175.530 176.600 0.225 0.000 1.077 280 E CA -1.302 55.073 56.400 -0.042 0.000 0.849 280 E CB 0.936 30.656 29.700 0.033 0.000 1.408 280 E HN -0.007 nan 8.360 nan 0.000 0.457 281 E N 0.416 120.798 120.200 0.304 0.000 2.222 281 E HA 0.432 4.782 4.350 -0.000 0.000 0.272 281 E C -2.423 174.101 176.600 -0.127 0.000 0.982 281 E CA -2.323 54.204 56.400 0.211 0.000 0.842 281 E CB 1.209 31.017 29.700 0.180 0.000 1.144 281 E HN 0.298 nan 8.360 nan 0.000 0.397 282 P HA 0.207 nan 4.420 nan 0.000 0.275 282 P C 0.584 177.527 177.300 -0.595 0.000 1.228 282 P CA -0.053 62.415 63.100 -1.052 0.000 0.786 282 P CB 0.476 31.640 31.700 -0.893 0.000 0.927 283 I N -0.752 119.526 120.570 -0.486 0.000 4.070 283 I HA 0.350 4.520 4.170 -0.000 0.000 0.328 283 I C 0.107 176.032 176.117 -0.319 0.000 1.298 283 I CA 0.037 61.127 61.300 -0.350 0.000 1.173 283 I CB 0.008 37.881 38.000 -0.212 0.000 1.051 283 I HN 0.302 nan 8.210 nan 0.000 0.409 284 E N 1.556 121.567 120.200 -0.316 0.000 2.380 284 E HA 0.575 4.925 4.350 -0.000 0.000 0.281 284 E C -1.166 175.320 176.600 -0.191 0.000 0.999 284 E CA -1.023 55.243 56.400 -0.222 0.000 0.800 284 E CB 2.314 31.931 29.700 -0.138 0.000 1.228 284 E HN 0.034 nan 8.360 nan 0.000 0.436 285 V N -0.721 119.119 119.914 -0.123 0.000 2.962 285 V HA 0.833 4.953 4.120 -0.000 0.000 0.313 285 V C -0.841 175.256 176.094 0.006 0.000 1.099 285 V CA -0.933 61.337 62.300 -0.051 0.000 0.971 285 V CB 1.928 33.722 31.823 -0.049 0.000 1.028 285 V HN 0.819 nan 8.190 nan 0.000 0.430 286 R N 1.559 122.094 120.500 0.058 0.000 2.725 286 R HA 0.952 5.292 4.340 -0.000 0.000 0.277 286 R C -0.826 175.557 176.300 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 1.345 nan 8.270 nan 0.000 0.463 287 A N 1.364 124.279 122.820 0.158 0.000 2.601 287 A HA 0.655 4.975 4.320 -0.000 0.000 0.291 287 A C -2.267 175.475 177.584 0.264 0.000 1.075 287 A CA -0.569 51.601 52.037 0.221 0.000 0.671 287 A CB 1.713 20.857 19.000 0.240 0.000 1.277 287 A HN 0.641 nan 8.150 nan 0.000 0.417 288 Y N -0.205 120.171 120.300 0.126 0.000 2.544 288 Y HA 0.748 5.298 4.550 -0.000 0.000 0.342 288 Y C -0.530 175.450 175.900 0.134 0.000 1.062 288 Y CA 0.021 58.186 58.100 0.108 0.000 1.023 288 Y CB 2.063 40.567 38.460 0.072 0.000 1.308 288 Y HN 1.134 nan 8.280 nan 0.000 0.457 289 T N 4.571 118.655 114.554 -0.782 0.000 2.900 289 T HA 0.620 4.969 4.350 -0.000 0.000 0.303 289 T C -2.546 171.718 174.700 -0.727 0.000 1.142 289 T CA -0.347 61.421 62.100 -0.554 0.000 1.007 289 T CB 1.049 69.805 68.868 -0.186 0.000 1.156 289 T HN 0.647 nan 8.240 nan 0.000 0.490 290 Y N 1.605 121.606 120.300 -0.499 0.000 2.519 290 Y HA 0.643 5.193 4.550 0.000 0.000 0.336 290 Y C -1.423 174.367 175.900 -0.184 0.000 1.089 290 Y CA -0.531 57.393 58.100 -0.293 0.000 1.025 290 Y CB 1.985 40.349 38.460 -0.159 0.000 1.318 290 Y HN 0.698 nan 8.280 nan 0.000 0.452 291 S N 4.166 119.207 115.700 -1.100 0.000 2.540 291 S HA 0.180 4.650 4.470 -0.000 0.000 0.275 291 S C -1.776 172.324 174.600 -0.832 0.000 1.123 291 S CA -0.936 56.790 58.200 -0.790 0.000 0.907 291 S CB 1.597 64.555 63.200 -0.404 0.000 1.081 291 S HN 0.708 nan 8.310 nan 0.000 0.476 292 D N 3.758 123.939 120.400 -0.365 0.000 2.451 292 D HA 0.043 4.683 4.640 -0.000 0.000 0.254 292 D C -1.012 175.269 176.300 -0.031 0.000 1.204 292 D CA -1.298 52.647 54.000 -0.092 0.000 0.896 292 D CB 0.958 41.822 40.800 0.107 0.000 1.136 292 D HN 0.154 nan 8.370 nan 0.000 0.499 293 P HA -0.121 nan 4.420 nan 0.000 0.222 293 P C 0.410 177.723 177.300 0.022 0.000 1.147 293 P CA 0.725 63.826 63.100 0.001 0.000 0.790 293 P CB 0.453 32.170 31.700 0.028 0.000 0.780 294 N N -0.369 118.351 118.700 0.033 0.000 2.280 294 N HA -0.002 4.738 4.740 -0.000 0.000 0.192 294 N C 0.272 175.785 175.510 0.004 0.000 1.109 294 N CA 0.267 53.330 53.050 0.021 0.000 0.855 294 N CB -0.069 38.436 38.487 0.029 0.000 0.974 294 N HN 0.183 nan 8.380 nan 0.000 0.482 295 D N 1.682 122.091 120.400 0.015 0.000 2.316 295 D HA -0.005 4.635 4.640 -0.000 0.000 0.245 295 D C 1.194 177.405 176.300 -0.149 0.000 1.171 295 D CA -0.153 53.818 54.000 -0.048 0.000 0.856 295 D CB 1.173 41.995 40.800 0.037 0.000 1.090 295 D HN 0.302 nan 8.370 nan 0.000 0.476 296 E N 3.454 123.554 120.200 -0.167 0.000 2.267 296 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 296 E C 1.167 177.598 176.600 -0.282 0.000 0.998 296 E CA 0.811 57.107 56.400 -0.174 0.000 0.830 296 E CB 0.042 29.661 29.700 -0.134 0.000 0.751 296 E HN 0.400 nan 8.360 nan 0.000 0.491 297 R N -0.182 119.997 120.500 -0.536 0.000 2.115 297 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 297 R C 0.536 176.426 176.300 -0.683 0.000 1.111 297 R CA 1.109 56.744 56.100 -0.776 0.000 0.976 297 R CB -0.060 29.460 30.300 -1.300 0.000 0.870 297 R HN 0.232 nan 8.270 nan 0.000 0.445 298 F N -0.450 119.481 119.950 -0.031 0.000 2.837 298 F HA 0.189 4.716 4.527 0.000 0.000 0.298 298 F C 1.351 177.125 175.800 -0.044 0.000 1.161 298 F CA -0.741 57.243 58.000 -0.027 0.000 1.353 298 F CB -0.013 38.965 39.000 -0.037 0.000 0.951 298 F HN -0.279 nan 8.300 nan 0.000 0.508 299 V N -0.019 119.915 119.914 0.034 0.000 2.427 299 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 299 V C 1.796 177.904 176.094 0.023 0.000 1.051 299 V CA 2.092 64.401 62.300 0.015 0.000 1.048 299 V CB -0.251 31.561 31.823 -0.018 0.000 0.666 299 V HN 0.429 nan 8.190 nan 0.000 0.456 300 E N -0.588 119.632 120.200 0.033 0.000 2.399 300 E HA 0.164 4.514 4.350 -0.000 0.000 0.205 300 E C 0.398 177.012 176.600 0.023 0.000 0.906 300 E CA 0.360 56.772 56.400 0.020 0.000 0.998 300 E CB 1.193 30.902 29.700 0.015 0.000 1.002 300 E HN 0.551 nan 8.360 nan 0.000 0.501 301 V N 0.272 120.236 119.914 0.084 0.000 2.919 301 V HA 0.371 4.491 4.120 -0.000 0.000 0.316 301 V C -0.251 175.912 176.094 0.116 0.000 1.077 301 V CA -1.186 61.165 62.300 0.085 0.000 0.977 301 V CB 2.006 33.924 31.823 0.159 0.000 1.039 301 V HN 0.063 nan 8.190 nan 0.000 0.441 302 E N 1.742 121.943 120.200 0.002 0.000 2.366 302 E HA 0.137 4.487 4.350 -0.000 0.000 0.266 302 E C -0.243 176.223 176.600 -0.223 0.000 1.051 302 E CA 0.083 56.419 56.400 -0.107 0.000 0.884 302 E CB 1.767 31.399 29.700 -0.113 0.000 1.006 302 E HN 0.861 nan 8.360 nan 0.000 0.417 303 D N 3.064 123.111 120.400 -0.589 0.000 2.255 303 D HA -0.017 4.623 4.640 -0.000 0.000 0.224 303 D C -0.117 175.908 176.300 -0.459 0.000 0.997 303 D CA 0.858 54.293 54.000 -0.942 0.000 0.906 303 D CB 0.394 40.166 40.800 -1.714 0.000 1.047 303 D HN 0.410 nan 8.370 nan 0.000 0.458 304 R N -0.123 120.177 120.500 -0.334 0.000 2.562 304 R HA 0.649 4.989 4.340 -0.000 0.000 0.298 304 R C -0.871 175.379 176.300 -0.082 0.000 0.961 304 R CA -0.632 55.379 56.100 -0.149 0.000 0.881 304 R CB 2.494 32.752 30.300 -0.070 0.000 1.159 304 R HN 0.230 nan 8.270 nan 0.000 0.450 305 I N 3.358 123.942 120.570 0.023 0.000 2.656 305 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 305 I C -1.496 174.753 176.117 0.220 0.000 1.144 305 I CA -0.825 60.542 61.300 0.111 0.000 1.038 305 I CB 1.778 39.884 38.000 0.177 0.000 1.244 305 I HN 0.588 nan 8.210 nan 0.000 0.420 306 I N 6.796 127.478 120.570 0.187 0.000 2.465 306 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 306 I C -1.480 174.757 176.117 0.200 0.000 1.014 306 I CA -0.430 60.910 61.300 0.066 0.000 1.093 306 I CB 1.532 39.562 38.000 0.049 0.000 1.267 306 I HN 0.617 nan 8.210 nan 0.000 0.431 307 W N 5.882 127.208 121.300 0.045 0.000 2.915 307 W HA 0.714 5.374 4.660 -0.000 0.000 0.337 307 W C -1.455 175.090 176.519 0.044 0.000 1.102 307 W CA -0.792 56.570 57.345 0.029 0.000 1.224 307 W CB 0.669 30.119 29.460 -0.016 0.000 1.416 307 W HN 0.519 nan 8.180 nan 0.000 0.503 308 Q N 3.590 123.476 119.800 0.144 0.000 2.372 308 Q HA 0.798 5.138 4.340 -0.000 0.000 0.273 308 Q C -1.221 174.851 176.000 0.120 0.000 1.078 308 Q CA -0.989 54.866 55.803 0.086 0.000 0.806 308 Q CB 2.784 31.551 28.738 0.049 0.000 1.332 308 Q HN 0.782 nan 8.270 nan 0.000 0.435 309 M N 1.535 121.209 119.600 0.123 0.000 2.658 309 M HA 0.609 5.089 4.480 -0.000 0.000 0.295 309 M C -0.921 175.402 176.300 0.038 0.000 1.248 309 M CA -0.861 54.453 55.300 0.023 0.000 0.843 309 M CB 3.056 35.620 32.600 -0.060 0.000 1.749 309 M HN 0.724 nan 8.290 nan 0.000 0.464 310 R N 0.757 121.184 120.500 -0.122 0.000 2.599 310 R HA 0.753 5.093 4.340 -0.000 0.000 0.295 310 R C -2.016 174.156 176.300 -0.213 0.000 0.963 310 R CA -0.335 55.754 56.100 -0.017 0.000 0.883 310 R CB 1.500 31.781 30.300 -0.031 0.000 1.171 310 R HN 0.547 nan 8.270 nan 0.000 0.450 311 F N 1.625 121.542 119.950 -0.056 0.000 2.523 311 F HA 0.415 4.942 4.527 -0.000 0.000 0.329 311 F C 1.396 177.163 175.800 -0.056 0.000 1.061 311 F CA -1.110 56.852 58.000 -0.065 0.000 0.967 311 F CB 1.247 40.204 39.000 -0.071 0.000 1.218 311 F HN 0.495 nan 8.300 nan 0.000 0.480 312 R N 0.673 121.236 120.500 0.105 0.000 2.200 312 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 312 R C 1.833 178.165 176.300 0.052 0.000 1.127 312 R CA 1.803 57.931 56.100 0.047 0.000 0.989 312 R CB -0.702 29.615 30.300 0.028 0.000 0.869 312 R HN 0.664 nan 8.270 nan 0.000 0.459 313 S N -2.160 113.585 115.700 0.075 0.000 2.522 313 S HA 0.157 4.627 4.470 -0.000 0.000 0.227 313 S C 1.444 176.060 174.600 0.027 0.000 0.986 313 S CA 0.511 58.730 58.200 0.032 0.000 0.929 313 S CB 0.175 63.377 63.200 0.002 0.000 0.769 313 S HN 0.529 nan 8.310 nan 0.000 0.529 314 G N 0.564 109.397 108.800 0.055 0.000 2.195 314 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.224 314 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.224 314 G C 0.280 175.210 174.900 0.049 0.000 0.990 314 G CA -0.112 45.012 45.100 0.041 0.000 0.639 314 G HN 1.220 nan 8.290 nan 0.000 0.514 315 A N 0.191 123.041 122.820 0.050 0.000 2.425 315 A HA 0.742 5.062 4.320 -0.000 0.000 0.242 315 A C 0.486 178.142 177.584 0.119 0.000 1.077 315 A CA 0.430 52.470 52.037 0.005 0.000 0.781 315 A CB 0.353 19.265 19.000 -0.148 0.000 1.020 315 A HN 0.925 nan 8.150 nan 0.000 0.494 316 L N 0.618 121.884 121.223 0.073 0.000 2.283 316 L HA 0.760 5.100 4.340 -0.000 0.000 0.259 316 L C 0.202 177.138 176.870 0.110 0.000 1.027 316 L CA -0.615 54.312 54.840 0.145 0.000 0.828 316 L CB 2.339 44.449 42.059 0.086 0.000 1.380 316 L HN 0.917 nan 8.230 nan 0.000 0.425 317 S N -0.905 114.896 115.700 0.168 0.000 2.550 317 S HA 0.670 5.140 4.470 -0.000 0.000 0.270 317 S C -1.357 173.302 174.600 0.098 0.000 1.145 317 S CA -0.858 57.397 58.200 0.092 0.000 0.852 317 S CB 1.830 65.098 63.200 0.113 0.000 1.119 317 S HN 0.825 nan 8.310 nan 0.000 0.465 318 H N -0.833 118.160 119.070 -0.127 0.000 2.877 318 H HA 0.851 5.407 4.556 -0.000 0.000 0.347 318 H C -0.236 174.864 175.328 -0.379 0.000 1.042 318 H CA -0.727 55.181 56.048 -0.234 0.000 1.276 318 H CB 1.265 30.932 29.762 -0.159 0.000 1.681 318 H HN 1.008 nan 8.280 nan 0.000 0.521 319 G N 0.964 109.317 108.800 -0.745 0.000 2.708 319 G HA2 0.798 4.758 3.960 -0.000 0.000 0.289 319 G HA3 0.798 4.758 3.960 -0.000 0.000 0.289 319 G C -1.641 172.453 174.900 -1.343 0.000 1.416 319 G CA -0.702 43.820 45.100 -0.963 0.000 0.829 319 G HN 1.049 nan 8.290 nan 0.000 0.480 320 A N -0.549 121.715 122.820 -0.928 0.000 2.610 320 A HA 0.923 5.243 4.320 -0.000 0.000 0.291 320 A C -0.393 177.169 177.584 -0.037 0.000 1.086 320 A CA 0.088 51.804 52.037 -0.536 0.000 0.677 320 A CB 1.460 20.326 19.000 -0.224 0.000 1.278 320 A HN 2.107 nan 8.150 nan 0.000 0.414 321 S N -0.214 115.600 115.700 0.190 0.000 2.548 321 S HA 0.885 5.355 4.470 -0.000 0.000 0.286 321 S C -0.582 174.030 174.600 0.019 0.000 1.098 321 S CA -0.307 57.993 58.200 0.166 0.000 0.930 321 S CB 1.676 65.011 63.200 0.225 0.000 1.070 321 S HN 1.957 nan 8.310 nan 0.000 0.480 322 S N 0.528 116.215 115.700 -0.022 0.000 2.546 322 S HA 0.584 5.054 4.470 -0.000 0.000 0.272 322 S C -1.326 173.299 174.600 0.041 0.000 1.140 322 S CA -0.509 57.667 58.200 -0.041 0.000 0.920 322 S CB 0.951 64.158 63.200 0.013 0.000 1.083 322 S HN 0.693 nan 8.310 nan 0.000 0.476 323 Y N 2.389 122.680 120.300 -0.014 0.000 2.458 323 Y HA 0.258 4.808 4.550 0.000 0.000 0.256 323 Y C 2.062 178.051 175.900 0.149 0.000 1.159 323 Y CA 0.292 58.441 58.100 0.082 0.000 1.261 323 Y CB 0.388 38.956 38.460 0.180 0.000 1.119 323 Y HN 0.748 nan 8.280 nan 0.000 0.524 324 S N -2.013 113.826 115.700 0.230 0.000 2.650 324 S HA 0.213 4.683 4.470 -0.000 0.000 0.240 324 S C 0.439 175.115 174.600 0.127 0.000 1.007 324 S CA -0.143 58.182 58.200 0.208 0.000 0.984 324 S CB -0.323 63.003 63.200 0.209 0.000 0.910 324 S HN 0.147 nan 8.310 nan 0.000 0.509 325 T N -1.112 113.505 114.554 0.105 0.000 2.907 325 T HA 0.606 4.956 4.350 -0.000 0.000 0.292 325 T C -0.205 174.534 174.700 0.065 0.000 1.043 325 T CA -0.546 61.597 62.100 0.072 0.000 1.003 325 T CB 1.488 70.389 68.868 0.053 0.000 1.084 325 T HN 0.004 nan 8.240 nan 0.000 0.483 326 T N 1.302 115.883 114.554 0.045 0.000 2.766 326 T HA 0.295 4.645 4.350 -0.000 0.000 0.295 326 T C 0.294 175.007 174.700 0.020 0.000 1.024 326 T CA -0.137 61.983 62.100 0.033 0.000 1.018 326 T CB -0.213 68.668 68.868 0.023 0.000 1.002 326 T HN 0.857 nan 8.240 nan 0.000 0.532 327 T N 4.081 118.639 114.554 0.007 0.000 2.447 327 T HA 0.043 4.393 4.350 -0.000 0.000 0.224 327 T C -0.159 174.526 174.700 -0.023 0.000 1.058 327 T CA 0.614 62.704 62.100 -0.016 0.000 1.224 327 T CB -0.631 68.220 68.868 -0.028 0.000 1.029 327 T HN 0.651 nan 8.240 nan 0.000 0.475 328 T N 2.843 117.380 114.554 -0.029 0.000 2.991 328 T HA 0.520 4.870 4.350 -0.000 0.000 0.303 328 T C -0.362 174.299 174.700 -0.066 0.000 1.015 328 T CA -0.745 61.333 62.100 -0.037 0.000 1.007 328 T CB 1.833 70.696 68.868 -0.009 0.000 1.034 328 T HN 0.414 nan 8.240 nan 0.000 0.446 329 S N 2.834 118.464 115.700 -0.116 0.000 2.381 329 S HA 0.493 4.963 4.470 -0.000 0.000 0.193 329 S C -0.868 173.562 174.600 -0.283 0.000 1.287 329 S CA -0.721 57.348 58.200 -0.218 0.000 1.199 329 S CB 0.132 63.167 63.200 -0.274 0.000 1.214 329 S HN 0.686 nan 8.310 nan 0.000 0.444 330 R N 3.431 123.810 120.500 -0.201 0.000 2.538 330 R HA 0.630 4.970 4.340 -0.000 0.000 0.292 330 R C -1.902 174.467 176.300 0.115 0.000 1.008 330 R CA -0.433 55.592 56.100 -0.125 0.000 0.896 330 R CB 0.706 30.982 30.300 -0.041 0.000 1.187 330 R HN 0.360 nan 8.270 nan 0.000 0.440 331 F N 1.109 121.034 119.950 -0.042 0.000 2.532 331 F HA 0.522 5.049 4.527 -0.000 0.000 0.321 331 F C 0.143 175.902 175.800 -0.068 0.000 1.089 331 F CA -1.130 56.833 58.000 -0.062 0.000 0.926 331 F CB 2.319 41.291 39.000 -0.047 0.000 1.168 331 F HN 0.364 nan 8.300 nan 0.000 0.459 332 S N 2.002 117.758 115.700 0.094 0.000 2.594 332 S HA 0.781 5.251 4.470 -0.000 0.000 0.296 332 S C -1.682 172.894 174.600 -0.040 0.000 1.124 332 S CA -0.428 57.780 58.200 0.015 0.000 1.011 332 S CB 1.155 64.344 63.200 -0.018 0.000 1.016 332 S HN 0.321 nan 8.310 nan 0.000 0.485 333 V N 6.043 125.937 119.914 -0.033 0.000 2.376 333 V HA 0.440 4.560 4.120 -0.000 0.000 0.287 333 V C -0.535 175.529 176.094 -0.050 0.000 1.015 333 V CA -0.660 61.599 62.300 -0.068 0.000 0.834 333 V CB 1.364 33.143 31.823 -0.074 0.000 1.001 333 V HN 0.884 nan 8.190 nan 0.000 0.428 334 Q N 2.922 122.689 119.800 -0.054 0.000 2.278 334 Q HA 0.697 5.037 4.340 -0.000 0.000 0.257 334 Q C 0.366 176.340 176.000 -0.044 0.000 0.928 334 Q CA -0.301 55.480 55.803 -0.037 0.000 0.932 334 Q CB 2.408 31.132 28.738 -0.023 0.000 1.221 334 Q HN 0.859 nan 8.270 nan 0.000 0.434 335 G N 0.889 109.668 108.800 -0.035 0.000 2.788 335 G HA2 0.266 4.226 3.960 -0.000 0.000 0.293 335 G HA3 0.266 4.226 3.960 -0.000 0.000 0.293 335 G C -0.230 174.655 174.900 -0.024 0.000 1.305 335 G CA -0.698 44.380 45.100 -0.036 0.000 1.005 335 G HN 0.723 nan 8.290 nan 0.000 0.496 336 D N -1.330 119.057 120.400 -0.022 0.000 2.340 336 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 336 D C 1.293 177.586 176.300 -0.012 0.000 1.039 336 D CA 0.439 54.429 54.000 -0.016 0.000 0.866 336 D CB 0.584 41.374 40.800 -0.015 0.000 0.913 336 D HN 0.457 nan 8.370 nan 0.000 0.523 337 K N -0.346 120.046 120.400 -0.014 0.000 2.329 337 K HA 0.410 4.730 4.320 -0.000 0.000 0.198 337 K C 0.099 176.695 176.600 -0.008 0.000 1.085 337 K CA 0.447 56.727 56.287 -0.011 0.000 0.961 337 K CB 0.706 33.197 32.500 -0.015 0.000 0.971 337 K HN 0.118 nan 8.250 nan 0.000 0.502 338 A N 0.055 122.870 122.820 -0.009 0.000 2.536 338 A HA 0.569 4.889 4.320 -0.000 0.000 0.293 338 A C -1.732 175.848 177.584 -0.006 0.000 1.119 338 A CA -0.668 51.367 52.037 -0.003 0.000 0.654 338 A CB 1.713 20.711 19.000 -0.005 0.000 1.291 338 A HN -0.091 nan 8.150 nan 0.000 0.439 339 V N 0.616 120.530 119.914 0.000 0.000 2.638 339 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 339 V C -0.955 175.141 176.094 0.003 0.000 1.052 339 V CA -0.429 61.870 62.300 -0.003 0.000 0.885 339 V CB 1.425 33.248 31.823 0.001 0.000 0.999 339 V HN 0.943 nan 8.190 nan 0.000 0.424 340 L N 5.800 127.024 121.223 0.001 0.000 2.289 340 L HA 0.738 5.078 4.340 -0.000 0.000 0.285 340 L C -0.902 175.981 176.870 0.021 0.000 1.049 340 L CA -0.174 54.673 54.840 0.012 0.000 0.804 340 L CB 1.352 43.419 42.059 0.014 0.000 1.195 340 L HN 0.646 nan 8.230 nan 0.000 0.428 341 L N 6.185 127.422 121.223 0.024 0.000 2.319 341 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 341 L C -1.065 175.819 176.870 0.024 0.000 1.005 341 L CA -0.253 54.602 54.840 0.025 0.000 0.828 341 L CB 1.367 43.434 42.059 0.013 0.000 1.227 341 L HN 0.691 nan 8.230 nan 0.000 0.415 342 M N 4.995 124.615 119.600 0.033 0.000 2.066 342 M HA 0.422 4.902 4.480 -0.000 0.000 0.340 342 M C -1.158 175.094 176.300 -0.079 0.000 1.053 342 M CA -0.210 55.087 55.300 -0.005 0.000 0.983 342 M CB 1.092 33.714 32.600 0.035 0.000 1.520 342 M HN 0.511 nan 8.290 nan 0.000 0.428 343 D N 5.122 125.478 120.400 -0.072 0.000 2.369 343 D HA 0.340 4.980 4.640 -0.000 0.000 0.212 343 D C -2.838 173.426 176.300 -0.061 0.000 1.326 343 D CA -1.064 52.884 54.000 -0.087 0.000 0.933 343 D CB 2.053 42.820 40.800 -0.055 0.000 1.516 343 D HN 0.131 nan 8.370 nan 0.000 0.557 344 P HA 0.292 nan 4.420 nan 0.000 0.268 344 P C -0.161 177.038 177.300 -0.168 0.000 1.205 344 P CA -0.131 62.897 63.100 -0.120 0.000 0.771 344 P CB 1.332 32.981 31.700 -0.085 0.000 0.858 345 A N 2.482 125.116 122.820 -0.309 0.000 1.901 345 A HA 0.056 4.376 4.320 -0.000 0.000 0.210 345 A C 1.251 178.637 177.584 -0.330 0.000 1.208 345 A CA 1.558 53.331 52.037 -0.441 0.000 0.644 345 A CB -0.745 17.586 19.000 -1.115 0.000 0.863 345 A HN 0.533 nan 8.150 nan 0.000 0.454 346 T N -2.385 111.953 114.554 -0.360 0.000 3.448 346 T HA 0.505 4.855 4.350 -0.000 0.000 0.271 346 T C 0.569 175.124 174.700 -0.241 0.000 1.002 346 T CA 0.293 62.253 62.100 -0.232 0.000 0.995 346 T CB -0.045 68.664 68.868 -0.266 0.000 1.153 346 T HN 0.494 nan 8.240 nan 0.000 0.510 347 G N 0.157 108.848 108.800 -0.180 0.000 2.606 347 G HA2 0.375 4.335 3.960 -0.000 0.000 0.252 347 G HA3 0.375 4.335 3.960 -0.000 0.000 0.252 347 G C 0.241 175.103 174.900 -0.062 0.000 1.206 347 G CA -0.500 44.500 45.100 -0.168 0.000 0.861 347 G HN 0.265 nan 8.290 nan 0.000 0.561 348 Y N -0.366 119.798 120.300 -0.226 0.000 2.373 348 Y HA 0.094 4.644 4.550 -0.000 0.000 0.293 348 Y C 0.527 176.102 175.900 -0.542 0.000 1.129 348 Y CA 0.159 58.053 58.100 -0.343 0.000 1.226 348 Y CB -0.451 37.627 38.460 -0.637 0.000 1.000 348 Y HN 0.445 nan 8.280 nan 0.000 0.549 349 Y N -2.814 117.651 120.300 0.275 0.000 2.715 349 Y HA 0.358 4.908 4.550 -0.000 0.000 0.331 349 Y C 0.436 176.383 175.900 0.079 0.000 1.197 349 Y CA -2.376 55.824 58.100 0.167 0.000 1.079 349 Y CB 0.186 38.743 38.460 0.161 0.000 1.298 349 Y HN -0.343 nan 8.280 nan 0.000 0.477 350 Q N 0.045 119.991 119.800 0.243 0.000 2.435 350 Q HA -0.226 4.114 4.340 -0.000 0.000 0.286 350 Q C -0.945 175.091 176.000 0.060 0.000 1.229 350 Q CA 0.475 56.351 55.803 0.123 0.000 0.884 350 Q CB -1.588 27.219 28.738 0.115 0.000 1.245 350 Q HN 0.688 nan 8.270 nan 0.000 0.488 351 N N 0.561 119.288 118.700 0.046 0.000 2.453 351 N HA 0.431 5.171 4.740 -0.000 0.000 0.253 351 N C -0.042 175.472 175.510 0.007 0.000 1.252 351 N CA -0.082 52.970 53.050 0.005 0.000 0.917 351 N CB 0.619 39.106 38.487 -0.001 0.000 1.117 351 N HN 0.292 nan 8.380 nan 0.000 0.442 352 L N 1.940 123.158 121.223 -0.009 0.000 2.505 352 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 352 L C -1.023 175.845 176.870 -0.003 0.000 0.954 352 L CA -0.612 54.227 54.840 -0.002 0.000 0.852 352 L CB 1.235 43.291 42.059 -0.004 0.000 1.282 352 L HN 0.551 nan 8.230 nan 0.000 0.403 353 I N 0.847 121.422 120.570 0.009 0.000 2.846 353 I HA 0.914 5.084 4.170 -0.000 0.000 0.307 353 I C -0.805 175.321 176.117 0.016 0.000 1.053 353 I CA -0.584 60.724 61.300 0.015 0.000 1.050 353 I CB 2.264 40.280 38.000 0.027 0.000 1.239 353 I HN 0.630 nan 8.210 nan 0.000 0.439 354 S N 3.308 119.019 115.700 0.018 0.000 2.566 354 S HA 0.587 5.056 4.470 -0.000 0.000 0.273 354 S C -1.242 173.370 174.600 0.020 0.000 1.157 354 S CA -0.472 57.739 58.200 0.018 0.000 0.938 354 S CB 1.760 64.970 63.200 0.017 0.000 1.087 354 S HN 0.555 nan 8.310 nan 0.000 0.474 355 V N 5.692 125.618 119.914 0.020 0.000 2.350 355 V HA 0.465 4.585 4.120 -0.000 0.000 0.276 355 V C -0.192 175.919 176.094 0.028 0.000 1.028 355 V CA -0.401 61.909 62.300 0.017 0.000 0.860 355 V CB 1.170 32.999 31.823 0.009 0.000 0.990 355 V HN 0.865 nan 8.190 nan 0.000 0.453 356 Q N 3.181 122.998 119.800 0.028 0.000 2.312 356 Q HA 0.760 5.100 4.340 -0.000 0.000 0.263 356 Q C -0.306 175.722 176.000 0.046 0.000 0.995 356 Q CA -0.657 55.171 55.803 0.042 0.000 0.853 356 Q CB 2.518 31.274 28.738 0.030 0.000 1.300 356 Q HN 0.881 nan 8.270 nan 0.000 0.448 357 T N -1.815 112.787 114.554 0.080 0.000 2.883 357 T HA 0.481 4.831 4.350 -0.000 0.000 0.301 357 T C -2.855 171.909 174.700 0.108 0.000 1.158 357 T CA -2.439 59.713 62.100 0.087 0.000 1.007 357 T CB 1.287 70.212 68.868 0.095 0.000 1.186 357 T HN 0.172 nan 8.240 nan 0.000 0.499 358 P HA 0.254 nan 4.420 nan 0.000 0.256 358 P C 1.151 178.451 177.300 -0.000 0.000 1.173 358 P CA 1.705 64.826 63.100 0.035 0.000 0.768 358 P CB -0.287 31.431 31.700 0.030 0.000 0.758 359 G N 1.957 110.696 108.800 -0.102 0.000 2.176 359 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 359 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 359 G C -0.118 174.421 174.900 -0.600 0.000 0.979 359 G CA -0.211 44.695 45.100 -0.322 0.000 0.641 359 G HN 0.682 nan 8.290 nan 0.000 0.530 360 H N -0.684 118.386 119.070 0.000 0.000 2.930 360 H HA 0.735 5.291 4.556 -0.000 0.000 0.371 360 H C -0.098 175.231 175.328 0.001 0.000 1.169 360 H CA -0.001 56.047 56.048 0.001 0.000 1.157 360 H CB 2.188 31.951 29.762 0.001 0.000 1.789 360 H HN 0.845 nan 8.280 nan 0.000 0.547 361 A N 2.422 125.317 122.820 0.126 0.000 2.679 361 A HA 0.311 4.631 4.320 -0.000 0.000 0.288 361 A C -1.105 176.517 177.584 0.062 0.000 1.160 361 A CA -0.797 51.281 52.037 0.069 0.000 0.763 361 A CB 0.018 19.040 19.000 0.037 0.000 1.270 361 A HN 0.885 nan 8.150 nan 0.000 0.417 362 N N 2.349 121.081 118.700 0.054 0.000 2.469 362 N HA 0.265 5.005 4.740 -0.000 0.000 0.239 362 N C -0.397 175.129 175.510 0.026 0.000 1.053 362 N CA -0.216 52.856 53.050 0.037 0.000 0.937 362 N CB 0.826 39.326 38.487 0.022 0.000 1.163 362 N HN 0.707 nan 8.380 nan 0.000 0.509 363 Q N 1.028 120.843 119.800 0.024 0.000 2.227 363 Q HA 0.488 4.828 4.340 -0.000 0.000 0.245 363 Q C -0.630 175.381 176.000 0.017 0.000 0.926 363 Q CA -0.373 55.441 55.803 0.019 0.000 0.895 363 Q CB 1.680 30.427 28.738 0.016 0.000 1.230 363 Q HN 0.383 nan 8.270 nan 0.000 0.450 364 S N 2.386 118.096 115.700 0.016 0.000 2.541 364 S HA 0.770 5.240 4.470 -0.000 0.000 0.280 364 S C -0.814 173.796 174.600 0.017 0.000 1.112 364 S CA -0.816 57.394 58.200 0.017 0.000 0.925 364 S CB 1.499 64.710 63.200 0.019 0.000 1.067 364 S HN 0.630 nan 8.310 nan 0.000 0.479 365 M N 0.409 120.019 119.600 0.017 0.000 3.008 365 M HA 0.596 5.076 4.480 -0.000 0.000 0.271 365 M C -1.749 174.563 176.300 0.020 0.000 1.265 365 M CA -0.913 54.398 55.300 0.018 0.000 0.817 365 M CB 0.564 33.172 32.600 0.013 0.000 1.638 365 M HN 0.414 nan 8.290 nan 0.000 0.479 366 M N 2.040 121.655 119.600 0.025 0.000 2.245 366 M HA 0.369 4.849 4.480 -0.000 0.000 0.344 366 M C -2.083 174.224 176.300 0.013 0.000 1.170 366 M CA -1.208 54.108 55.300 0.027 0.000 1.135 366 M CB -0.987 31.637 32.600 0.040 0.000 1.574 366 M HN 0.450 nan 8.290 nan 0.000 0.452 367 P HA 0.018 nan 4.420 nan 0.000 0.271 367 P C 0.507 177.782 177.300 -0.042 0.000 1.244 367 P CA -0.179 62.925 63.100 0.008 0.000 0.793 367 P CB 0.357 32.083 31.700 0.044 0.000 0.984 368 Q N -0.099 119.633 119.800 -0.114 0.000 2.402 368 Q HA 0.051 4.390 4.340 -0.000 0.000 0.206 368 Q C 0.525 176.237 176.000 -0.480 0.000 0.919 368 Q CA 1.531 57.142 55.803 -0.321 0.000 0.923 368 Q CB -0.180 28.273 28.738 -0.475 0.000 1.048 368 Q HN 0.424 nan 8.270 nan 0.000 0.515 369 F N 1.095 121.061 119.950 0.027 0.000 2.658 369 F HA 0.359 4.886 4.527 -0.000 0.000 0.293 369 F C 1.215 177.034 175.800 0.033 0.000 0.986 369 F CA -0.698 57.318 58.000 0.028 0.000 1.182 369 F CB 0.503 39.519 39.000 0.026 0.000 0.965 369 F HN -0.035 nan 8.300 nan 0.000 0.659 370 I N -1.256 119.438 120.570 0.206 0.000 2.793 370 I HA 0.496 4.666 4.170 -0.000 0.000 0.313 370 I C -0.308 175.864 176.117 0.092 0.000 0.998 370 I CA -0.855 60.527 61.300 0.137 0.000 1.140 370 I CB 2.113 40.184 38.000 0.119 0.000 1.327 370 I HN 0.022 nan 8.210 nan 0.000 0.491 371 M N 4.372 124.019 119.600 0.078 0.000 1.986 371 M HA 0.371 4.851 4.480 -0.000 0.000 0.247 371 M C -2.307 174.026 176.300 0.057 0.000 0.851 371 M CA -1.639 53.699 55.300 0.064 0.000 0.785 371 M CB 1.226 33.865 32.600 0.065 0.000 1.554 371 M HN 0.388 nan 8.290 nan 0.000 0.361 372 P HA -0.020 nan 4.420 nan 0.000 0.219 372 P C -0.266 177.059 177.300 0.041 0.000 1.146 372 P CA 0.803 63.929 63.100 0.043 0.000 0.808 372 P CB 0.252 31.976 31.700 0.040 0.000 0.779 373 A N -1.412 121.435 122.820 0.045 0.000 2.539 373 A HA 0.423 4.743 4.320 -0.000 0.000 0.296 373 A C -0.688 176.927 177.584 0.052 0.000 1.073 373 A CA -0.672 51.393 52.037 0.047 0.000 0.700 373 A CB 0.592 19.619 19.000 0.045 0.000 1.296 373 A HN -0.092 nan 8.150 nan 0.000 0.405 374 N N 0.194 118.926 118.700 0.053 0.000 2.482 374 N HA 0.178 4.918 4.740 -0.000 0.000 0.260 374 N C 0.334 175.879 175.510 0.059 0.000 1.236 374 N CA -0.086 52.998 53.050 0.055 0.000 0.938 374 N CB 0.413 38.928 38.487 0.047 0.000 1.128 374 N HN 0.851 nan 8.380 nan 0.000 0.448 375 N N 0.148 118.893 118.700 0.075 0.000 2.381 375 N HA -0.129 4.611 4.740 -0.000 0.000 0.241 375 N C 1.036 176.551 175.510 0.008 0.000 1.279 375 N CA -0.087 53.010 53.050 0.079 0.000 0.896 375 N CB 0.450 39.046 38.487 0.182 0.000 1.118 375 N HN 0.606 nan 8.380 nan 0.000 0.438 376 Q N 0.044 119.767 119.800 -0.128 0.000 2.135 376 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 376 Q C 0.871 176.728 176.000 -0.238 0.000 0.981 376 Q CA 1.440 57.116 55.803 -0.212 0.000 0.856 376 Q CB -0.508 28.012 28.738 -0.363 0.000 0.902 376 Q HN 0.702 nan 8.270 nan 0.000 0.425 377 F N 1.909 121.869 119.950 0.015 0.000 2.084 377 F HA -0.063 4.464 4.527 0.000 0.000 0.296 377 F C 2.693 178.411 175.800 -0.136 0.000 1.111 377 F CA 1.254 59.218 58.000 -0.060 0.000 1.224 377 F CB -0.669 38.264 39.000 -0.111 0.000 0.991 377 F HN 0.000 nan 8.300 nan 0.000 0.471 378 S N 0.226 115.973 115.700 0.077 0.000 2.382 378 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 378 S C 2.351 176.910 174.600 -0.069 0.000 1.027 378 S CA 0.994 59.168 58.200 -0.042 0.000 0.991 378 S CB -0.768 62.438 63.200 0.010 0.000 0.823 378 S HN 0.363 nan 8.310 nan 0.000 0.469 379 A N 1.466 124.266 122.820 -0.034 0.000 1.877 379 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 379 A C 2.133 179.596 177.584 -0.202 0.000 1.186 379 A CA 1.751 53.764 52.037 -0.041 0.000 0.620 379 A CB -0.814 18.215 19.000 0.048 0.000 0.822 379 A HN 0.549 nan 8.150 nan 0.000 0.443 380 Q N -0.351 119.272 119.800 -0.295 0.000 2.061 380 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 380 Q C 2.061 177.846 176.000 -0.358 0.000 0.984 380 Q CA 1.798 57.259 55.803 -0.571 0.000 0.846 380 Q CB -0.269 28.308 28.738 -0.268 0.000 0.902 380 Q HN 0.687 nan 8.270 nan 0.000 0.421 381 L N 0.675 121.739 121.223 -0.265 0.000 2.017 381 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 381 L C 2.127 178.968 176.870 -0.048 0.000 1.073 381 L CA 1.302 55.987 54.840 -0.258 0.000 0.745 381 L CB -0.430 41.300 42.059 -0.549 0.000 0.894 381 L HN 0.232 nan 8.230 nan 0.000 0.432 382 D N -1.531 118.832 120.400 -0.062 0.000 2.219 382 D HA -0.188 4.452 4.640 -0.000 0.000 0.205 382 D C 2.021 178.277 176.300 -0.072 0.000 0.970 382 D CA 0.810 54.816 54.000 0.010 0.000 0.851 382 D CB -0.174 40.671 40.800 0.075 0.000 0.943 382 D HN 0.359 nan 8.370 nan 0.000 0.488 383 H N 0.440 119.380 119.070 -0.215 0.000 2.352 383 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 383 H C 2.148 177.336 175.328 -0.233 0.000 1.097 383 H CA 0.964 56.871 56.048 -0.234 0.000 1.311 383 H CB -0.047 29.461 29.762 -0.424 0.000 1.377 383 H HN 0.106 nan 8.280 nan 0.000 0.504 384 L N 1.059 122.170 121.223 -0.188 0.000 2.056 384 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 384 L C 2.726 179.198 176.870 -0.664 0.000 1.078 384 L CA 1.960 56.637 54.840 -0.271 0.000 0.749 384 L CB -1.090 40.939 42.059 -0.050 0.000 0.901 384 L HN 0.271 nan 8.230 nan 0.000 0.433 385 A N -0.463 121.862 122.820 -0.825 0.000 1.883 385 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 385 A C 2.166 179.277 177.584 -0.789 0.000 1.186 385 A CA 2.081 53.308 52.037 -1.349 0.000 0.624 385 A CB -0.758 17.861 19.000 -0.634 0.000 0.822 385 A HN 0.628 nan 8.150 nan 0.000 0.444 386 E N -0.368 119.518 120.200 -0.522 0.000 2.150 386 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 386 E C 2.250 178.610 176.600 -0.399 0.000 0.985 386 E CA 0.761 56.902 56.400 -0.431 0.000 0.814 386 E CB -0.270 29.231 29.700 -0.332 0.000 0.752 386 E HN 0.636 nan 8.360 nan 0.000 0.466 387 A N 0.900 123.444 122.820 -0.460 0.000 1.873 387 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 387 A C 2.493 179.898 177.584 -0.299 0.000 1.186 387 A CA 1.134 52.951 52.037 -0.366 0.000 0.616 387 A CB -0.647 18.138 19.000 -0.359 0.000 0.823 387 A HN 0.112 nan 8.150 nan 0.000 0.442 388 V N 0.375 120.050 119.914 -0.399 0.000 2.261 388 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 388 V C 2.450 178.432 176.094 -0.187 0.000 1.047 388 V CA 2.073 64.181 62.300 -0.320 0.000 1.015 388 V CB -0.731 30.832 31.823 -0.433 0.000 0.642 388 V HN 0.570 nan 8.190 nan 0.000 0.446 389 I N 0.598 121.030 120.570 -0.230 0.000 2.208 389 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 389 I C 1.791 177.833 176.117 -0.126 0.000 1.097 389 I CA 2.083 63.292 61.300 -0.151 0.000 1.363 389 I CB -0.519 37.361 38.000 -0.200 0.000 1.051 389 I HN 0.425 nan 8.210 nan 0.000 0.413 390 N N 0.726 119.333 118.700 -0.155 0.000 2.336 390 N HA -0.036 4.704 4.740 -0.000 0.000 0.189 390 N C -0.069 175.388 175.510 -0.089 0.000 1.113 390 N CA -0.094 52.887 53.050 -0.115 0.000 0.858 390 N CB 0.110 38.520 38.487 -0.128 0.000 0.970 390 N HN 0.228 nan 8.380 nan 0.000 0.471 391 N N 1.705 120.350 118.700 -0.090 0.000 2.641 391 N HA -0.191 4.549 4.740 -0.000 0.000 0.267 391 N C -1.526 173.949 175.510 -0.058 0.000 1.087 391 N CA 0.985 54.000 53.050 -0.059 0.000 0.731 391 N CB -0.830 37.638 38.487 -0.032 0.000 0.886 391 N HN 0.336 nan 8.380 nan 0.000 0.547 392 K N 0.231 120.583 120.400 -0.080 0.000 2.509 392 K HA 0.624 4.944 4.320 -0.000 0.000 0.266 392 K C -2.748 173.818 176.600 -0.056 0.000 0.987 392 K CA -1.782 54.466 56.287 -0.064 0.000 0.868 392 K CB 2.025 34.478 32.500 -0.079 0.000 1.421 392 K HN 0.048 nan 8.250 nan 0.000 0.444 393 P HA 0.087 nan 4.420 nan 0.000 0.276 393 P C -0.297 177.033 177.300 0.049 0.000 1.244 393 P CA -0.563 62.547 63.100 0.016 0.000 0.801 393 P CB 0.881 32.597 31.700 0.028 0.000 1.006 394 V N -0.077 119.907 119.914 0.117 0.000 2.743 394 V HA 0.381 4.501 4.120 -0.000 0.000 0.301 394 V C 1.896 178.198 176.094 0.348 0.000 1.057 394 V CA -0.602 61.882 62.300 0.306 0.000 1.006 394 V CB 0.858 32.849 31.823 0.281 0.000 1.024 394 V HN 0.568 nan 8.190 nan 0.000 0.473 395 R N 1.859 122.653 120.500 0.490 0.000 2.148 395 R HA 0.016 4.356 4.340 -0.000 0.000 0.227 395 R C 0.768 177.179 176.300 0.186 0.000 1.103 395 R CA 1.403 57.615 56.100 0.187 0.000 0.983 395 R CB 0.007 30.304 30.300 -0.005 0.000 0.874 395 R HN 0.834 nan 8.270 nan 0.000 0.451 396 S N 2.568 118.458 115.700 0.317 0.000 2.222 396 S HA 0.315 4.785 4.470 -0.000 0.000 0.173 396 S C -2.508 172.276 174.600 0.307 0.000 1.466 396 S CA -1.295 57.128 58.200 0.372 0.000 1.184 396 S CB 1.518 65.021 63.200 0.504 0.000 1.168 396 S HN 0.249 nan 8.310 nan 0.000 0.475 397 P HA 0.179 nan 4.420 nan 0.000 0.275 397 P C 1.204 178.631 177.300 0.211 0.000 1.266 397 P CA -0.222 63.001 63.100 0.205 0.000 0.793 397 P CB 0.553 32.350 31.700 0.161 0.000 1.074 398 G N 0.560 109.468 108.800 0.180 0.000 2.450 398 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 398 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 398 G C 1.262 176.251 174.900 0.148 0.000 1.130 398 G CA 0.709 45.908 45.100 0.165 0.000 0.760 398 G HN 0.460 nan 8.290 nan 0.000 0.557 399 E N 0.129 120.424 120.200 0.158 0.000 2.153 399 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 399 E C 2.255 178.955 176.600 0.167 0.000 0.988 399 E CA 1.210 57.720 56.400 0.182 0.000 0.811 399 E CB -0.108 29.748 29.700 0.260 0.000 0.746 399 E HN 0.562 nan 8.360 nan 0.000 0.466 400 E N 0.040 120.373 120.200 0.221 0.000 2.047 400 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 400 E C 2.100 178.775 176.600 0.124 0.000 0.987 400 E CA 1.588 58.092 56.400 0.173 0.000 0.799 400 E CB -0.726 29.118 29.700 0.241 0.000 0.752 400 E HN 0.210 nan 8.360 nan 0.000 0.449 401 G N 0.602 109.557 108.800 0.258 0.000 2.422 401 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 401 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 401 G C 1.682 176.649 174.900 0.112 0.000 1.146 401 G CA 0.964 46.237 45.100 0.289 0.000 0.769 401 G HN 0.376 nan 8.290 nan 0.000 0.547 402 M N -0.114 119.510 119.600 0.041 0.000 2.229 402 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 402 M C 2.576 178.801 176.300 -0.124 0.000 1.063 402 M CA 1.878 57.157 55.300 -0.035 0.000 1.114 402 M CB -0.006 32.572 32.600 -0.036 0.000 1.387 402 M HN 0.319 nan 8.290 nan 0.000 0.420 403 Q N 0.831 120.492 119.800 -0.231 0.000 2.084 403 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 403 Q C 1.348 177.280 176.000 -0.112 0.000 0.978 403 Q CA 2.354 57.962 55.803 -0.326 0.000 0.844 403 Q CB -0.329 27.880 28.738 -0.881 0.000 0.898 403 Q HN 0.503 nan 8.270 nan 0.000 0.426 404 D N -0.894 119.463 120.400 -0.073 0.000 2.117 404 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 404 D C 1.886 178.157 176.300 -0.049 0.000 0.987 404 D CA 1.418 55.398 54.000 -0.033 0.000 0.829 404 D CB -0.110 40.719 40.800 0.048 0.000 0.961 404 D HN 0.190 nan 8.370 nan 0.000 0.460 405 V N 1.041 120.935 119.914 -0.034 0.000 2.343 405 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 405 V C 2.509 178.564 176.094 -0.066 0.000 1.051 405 V CA 1.441 63.713 62.300 -0.047 0.000 1.036 405 V CB -0.340 31.467 31.823 -0.026 0.000 0.654 405 V HN 0.147 nan 8.190 nan 0.000 0.451 406 R N -0.449 119.997 120.500 -0.089 0.000 2.081 406 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 406 R C 2.306 178.669 176.300 0.104 0.000 1.131 406 R CA 1.385 57.405 56.100 -0.134 0.000 0.960 406 R CB -0.407 29.625 30.300 -0.447 0.000 0.856 406 R HN 0.430 nan 8.270 nan 0.000 0.436 407 L N 0.323 121.645 121.223 0.165 0.000 2.093 407 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 407 L C 2.368 179.186 176.870 -0.087 0.000 1.085 407 L CA 1.129 56.041 54.840 0.120 0.000 0.755 407 L CB -0.311 41.752 42.059 0.007 0.000 0.904 407 L HN 0.191 nan 8.230 nan 0.000 0.435 408 I N -0.776 119.681 120.570 -0.188 0.000 2.315 408 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 408 I C 2.650 178.563 176.117 -0.341 0.000 1.117 408 I CA 0.893 61.954 61.300 -0.399 0.000 1.404 408 I CB -0.252 37.502 38.000 -0.410 0.000 1.071 408 I HN 0.351 nan 8.210 nan 0.000 0.419 409 Q N 0.591 120.331 119.800 -0.101 0.000 2.124 409 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 409 Q C 2.450 178.486 176.000 0.060 0.000 0.977 409 Q CA 1.794 57.619 55.803 0.037 0.000 0.850 409 Q CB -0.470 28.292 28.738 0.040 0.000 0.901 409 Q HN 0.561 nan 8.270 nan 0.000 0.429 410 A N 0.685 123.545 122.820 0.068 0.000 1.930 410 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 410 A C 2.172 179.774 177.584 0.031 0.000 1.175 410 A CA 0.944 53.040 52.037 0.099 0.000 0.627 410 A CB -0.563 18.541 19.000 0.174 0.000 0.815 410 A HN 0.298 nan 8.150 nan 0.000 0.443 411 I N -1.855 118.674 120.570 -0.069 0.000 2.252 411 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 411 I C 2.296 178.422 176.117 0.015 0.000 1.102 411 I CA 1.156 62.404 61.300 -0.088 0.000 1.385 411 I CB -0.390 37.437 38.000 -0.289 0.000 1.064 411 I HN 0.328 nan 8.210 nan 0.000 0.414 412 Y N 0.969 121.260 120.300 -0.015 0.000 2.224 412 Y HA -0.258 4.292 4.550 -0.000 0.000 0.289 412 Y C 2.595 178.505 175.900 0.017 0.000 1.146 412 Y CA 1.270 59.367 58.100 -0.005 0.000 1.182 412 Y CB -0.785 37.665 38.460 -0.017 0.000 0.983 412 Y HN 0.283 nan 8.280 nan 0.000 0.524 413 E N -0.215 120.097 120.200 0.186 0.000 2.077 413 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 413 E C 2.311 178.974 176.600 0.105 0.000 0.989 413 E CA 1.034 57.508 56.400 0.123 0.000 0.800 413 E CB -0.115 29.646 29.700 0.102 0.000 0.746 413 E HN 0.361 nan 8.360 nan 0.000 0.452 414 A N 1.028 123.909 122.820 0.101 0.000 1.930 414 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 414 A C 2.343 179.999 177.584 0.121 0.000 1.175 414 A CA 1.517 53.610 52.037 0.094 0.000 0.627 414 A CB -0.579 18.470 19.000 0.082 0.000 0.815 414 A HN 0.402 nan 8.150 nan 0.000 0.443 415 A N -0.009 122.899 122.820 0.146 0.000 1.898 415 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 415 A C 2.247 179.914 177.584 0.139 0.000 1.181 415 A CA 1.688 53.823 52.037 0.164 0.000 0.620 415 A CB -0.482 18.619 19.000 0.168 0.000 0.819 415 A HN 0.569 nan 8.150 nan 0.000 0.442 416 R N -0.221 120.347 120.500 0.114 0.000 2.075 416 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 416 R C 2.169 178.518 176.300 0.082 0.000 1.126 416 R CA 2.268 58.418 56.100 0.083 0.000 0.963 416 R CB -0.477 29.860 30.300 0.063 0.000 0.858 416 R HN 0.606 nan 8.270 nan 0.000 0.435 417 T N -3.918 110.685 114.554 0.082 0.000 3.051 417 T HA 0.188 4.538 4.350 -0.000 0.000 0.255 417 T C 1.362 176.106 174.700 0.072 0.000 1.085 417 T CA 0.565 62.706 62.100 0.068 0.000 1.109 417 T CB 0.359 69.262 68.868 0.058 0.000 0.921 417 T HN 0.451 nan 8.240 nan 0.000 0.488 418 G N 1.783 110.638 108.800 0.092 0.000 2.143 418 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 418 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 418 G C 0.053 174.989 174.900 0.060 0.000 0.991 418 G CA 0.103 45.256 45.100 0.088 0.000 0.689 418 G HN 0.732 nan 8.290 nan 0.000 0.522 419 R N 0.001 120.535 120.500 0.057 0.000 2.854 419 R HA 0.559 4.899 4.340 -0.000 0.000 0.271 419 R C -2.616 173.707 176.300 0.039 0.000 0.994 419 R CA -1.911 54.212 56.100 0.039 0.000 0.945 419 R CB 2.135 32.455 30.300 0.033 0.000 1.194 419 R HN 0.118 nan 8.270 nan 0.000 0.476 420 P HA 0.129 nan 4.420 nan 0.000 0.274 420 P C -0.676 176.630 177.300 0.010 0.000 1.231 420 P CA -0.250 62.858 63.100 0.013 0.000 0.790 420 P CB 0.911 32.609 31.700 -0.003 0.000 0.951 421 V N 2.432 122.345 119.914 -0.002 0.000 2.531 421 V HA 0.239 4.359 4.120 -0.000 0.000 0.301 421 V C 0.423 176.488 176.094 -0.049 0.000 1.034 421 V CA -0.774 61.526 62.300 0.001 0.000 0.865 421 V CB 1.194 33.035 31.823 0.030 0.000 0.995 421 V HN 0.573 nan 8.190 nan 0.000 0.424 422 N N 2.438 121.113 118.700 -0.043 0.000 2.497 422 N HA 0.212 4.952 4.740 -0.000 0.000 0.268 422 N C 0.715 176.117 175.510 -0.181 0.000 1.171 422 N CA 0.492 53.483 53.050 -0.099 0.000 0.948 422 N CB 1.034 39.493 38.487 -0.048 0.000 1.069 422 N HN 0.845 nan 8.380 nan 0.000 0.460 423 T N -1.067 113.233 114.554 -0.424 0.000 3.288 423 T HA 0.110 4.460 4.350 -0.000 0.000 0.293 423 T C 0.088 174.119 174.700 -1.115 0.000 1.008 423 T CA -0.574 60.896 62.100 -1.051 0.000 0.929 423 T CB -0.121 68.063 68.868 -1.140 0.000 1.152 423 T HN 0.352 nan 8.240 nan 0.000 0.517 424 D N 2.183 122.286 120.400 -0.495 0.000 2.767 424 D HA 0.125 4.765 4.640 -0.000 0.000 0.231 424 D C 0.239 176.478 176.300 -0.102 0.000 1.105 424 D CA -0.777 53.045 54.000 -0.298 0.000 1.024 424 D CB -0.495 40.216 40.800 -0.148 0.000 1.123 424 D HN 0.754 nan 8.370 nan 0.000 0.470 425 W N 0.719 122.031 121.300 0.020 0.000 3.330 425 W HA 0.440 5.100 4.660 0.000 0.000 0.348 425 W C 1.091 177.645 176.519 0.058 0.000 1.205 425 W CA -0.647 56.718 57.345 0.033 0.000 1.841 425 W CB -0.776 28.700 29.460 0.028 0.000 1.084 425 W HN 0.191 nan 8.180 nan 0.000 0.665 426 G N 1.003 109.962 108.800 0.265 0.000 2.225 426 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.264 426 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.264 426 G C -0.370 174.694 174.900 0.273 0.000 1.060 426 G CA -0.009 45.213 45.100 0.204 0.000 0.833 426 G HN 0.565 nan 8.290 nan 0.000 0.498 427 Y N 0.383 120.842 120.300 0.266 0.000 2.402 427 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 427 Y C 0.149 176.128 175.900 0.132 0.000 1.076 427 Y CA -0.522 57.709 58.100 0.219 0.000 1.299 427 Y CB 1.098 39.740 38.460 0.304 0.000 1.197 427 Y HN 0.222 nan 8.280 nan 0.000 0.517 428 V N 8.059 127.624 119.914 -0.582 0.000 2.409 428 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 428 V C -0.289 175.328 176.094 -0.795 0.000 1.020 428 V CA -1.117 60.881 62.300 -0.503 0.000 0.848 428 V CB 1.258 32.947 31.823 -0.222 0.000 0.990 428 V HN 0.637 nan 8.190 nan 0.000 0.430 429 R N 3.538 123.626 120.500 -0.687 0.000 2.435 429 R HA 0.117 4.457 4.340 -0.000 0.000 0.325 429 R C 0.213 176.280 176.300 -0.388 0.000 1.149 429 R CA -0.017 55.702 56.100 -0.634 0.000 0.995 429 R CB -0.169 29.543 30.300 -0.981 0.000 1.008 429 R HN 0.740 nan 8.270 nan 0.000 0.470 430 Q N 3.144 122.782 119.800 -0.272 0.000 2.274 430 Q HA 0.233 4.573 4.340 -0.000 0.000 0.280 430 Q C 0.968 176.891 176.000 -0.129 0.000 1.047 430 Q CA 1.559 57.270 55.803 -0.153 0.000 0.907 430 Q CB 0.593 29.281 28.738 -0.083 0.000 1.171 430 Q HN 0.804 nan 8.270 nan 0.000 0.381 431 G N 2.591 111.329 108.800 -0.103 0.000 2.179 431 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.260 431 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.260 431 G C 0.616 175.453 174.900 -0.105 0.000 0.977 431 G CA 0.176 45.231 45.100 -0.076 0.000 0.641 431 G HN 1.774 nan 8.290 nan 0.000 0.533 432 G N -1.834 106.860 108.800 -0.176 0.000 2.829 432 G HA2 0.124 4.084 3.960 -0.000 0.000 0.628 432 G HA3 0.124 4.084 3.960 -0.000 0.000 0.628 432 G C -0.065 174.659 174.900 -0.293 0.000 1.412 432 G CA 0.025 45.019 45.100 -0.175 0.000 0.864 432 G HN 1.233 nan 8.290 nan 0.000 0.544 433 Y N 0.000 120.248 120.300 -0.086 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 -0.144 0.000 1.940 433 Y CB 0.000 38.431 38.460 -0.049 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758