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 2z8v_1_B DATA FIRST_RESID 104 DATA SEQUENCE NYMGNPWTEY MAKYDIEEVH GSGIRVDLGE DAEVAGTQYR LPSGKcPVFG DATA SEQUENCE KGIIIENSNT TFLTPVATGN QYLKDGGFAF PPTEPLMSPM TLDEMRHFYK DATA SEQUENCE DNKYVKNLDE LTLcSRHAGN MIPDNDKNSN YKYPAVYDDK DKKcHILYIA DATA SEQUENCE AQENNGPRYc NKDESKRNSM FcFRPAKDIS FQNYTYLSKN VVDNWEKVcP DATA SEQUENCE RKNLQNAKFG LWVDGNcEDI PHVNEFPAID LFEcNKLVFE LSASDQPKQY DATA SEQUENCE EQHLTDYEKI KEGFKNKNAS MIKSAFLPTG AFKADRYKSH GKGYNWGNYN DATA SEQUENCE TETQKcEIFN VKPTcLINNS SYIATTALSH PIEVE 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 104 N HA 0.000 nan 4.740 nan 0.000 0.220 104 N C 0.000 175.588 175.510 0.131 0.000 1.280 104 N CA 0.000 53.106 53.050 0.093 0.000 0.885 104 N CB 0.000 38.518 38.487 0.052 0.000 1.341 105 Y N 1.413 121.740 120.300 0.044 0.000 2.996 105 Y HA -0.210 4.342 4.550 0.003 0.000 0.347 105 Y C 1.233 177.180 175.900 0.078 0.000 1.276 105 Y CA 0.890 59.027 58.100 0.061 0.000 1.601 105 Y CB 0.557 39.061 38.460 0.074 0.000 1.193 105 Y HN 0.313 nan 8.280 nan 0.000 0.582 106 M N 5.826 125.209 119.600 -0.361 0.000 2.405 106 M HA 0.306 4.788 4.480 0.003 0.000 0.292 106 M C 0.633 176.642 176.300 -0.487 0.000 1.111 106 M CA 0.221 55.334 55.300 -0.312 0.000 0.979 106 M CB 0.133 32.657 32.600 -0.127 0.000 1.426 106 M HN 0.669 nan 8.290 nan 0.000 0.509 107 G N 0.413 108.485 108.800 -1.212 0.000 2.557 107 G HA2 0.368 4.330 3.960 0.003 0.000 0.292 107 G HA3 0.368 4.330 3.960 0.003 0.000 0.292 107 G C -0.828 173.870 174.900 -0.337 0.000 1.237 107 G CA -0.380 44.260 45.100 -0.767 0.000 0.978 107 G HN 0.312 nan 8.290 nan 0.000 0.498 108 N N -0.367 118.290 118.700 -0.073 0.000 2.549 108 N HA 0.306 5.047 4.740 0.003 0.000 0.290 108 N C -1.844 173.563 175.510 -0.172 0.000 1.122 108 N CA -1.784 51.159 53.050 -0.177 0.000 0.885 108 N CB 2.480 40.876 38.487 -0.152 0.000 1.455 108 N HN 0.109 nan 8.380 nan 0.000 0.521 109 P HA 0.013 nan 4.420 nan 0.000 0.234 109 P C 0.591 177.681 177.300 -0.350 0.000 1.167 109 P CA 0.654 63.589 63.100 -0.276 0.000 0.763 109 P CB 0.131 31.623 31.700 -0.346 0.000 0.835 110 W N 0.322 121.400 121.300 -0.370 0.000 2.863 110 W HA 0.035 4.696 4.660 0.002 0.000 0.258 110 W C 2.301 178.811 176.519 -0.016 0.000 1.298 110 W CA 0.703 57.935 57.345 -0.189 0.000 1.451 110 W CB -0.882 28.425 29.460 -0.256 0.000 1.107 110 W HN -0.132 nan 8.180 nan 0.000 0.641 111 T N 0.485 115.119 114.554 0.135 0.000 2.653 111 T HA -0.316 4.035 4.350 0.003 0.000 0.268 111 T C 1.467 176.250 174.700 0.139 0.000 1.035 111 T CA 2.029 64.203 62.100 0.122 0.000 1.154 111 T CB -0.261 68.644 68.868 0.062 0.000 0.862 111 T HN 0.040 nan 8.240 nan 0.000 0.441 112 E N 0.069 120.340 120.200 0.118 0.000 2.077 112 E HA -0.111 4.240 4.350 0.003 0.000 0.193 112 E C 1.794 178.490 176.600 0.161 0.000 0.989 112 E CA 1.187 57.653 56.400 0.109 0.000 0.800 112 E CB -0.425 29.321 29.700 0.076 0.000 0.746 112 E HN 0.709 nan 8.360 nan 0.000 0.452 113 Y N -0.675 119.708 120.300 0.138 0.000 2.286 113 Y HA -0.044 4.508 4.550 0.004 0.000 0.293 113 Y C 1.585 177.679 175.900 0.323 0.000 1.124 113 Y CA 1.192 59.424 58.100 0.219 0.000 1.178 113 Y CB 0.167 38.787 38.460 0.266 0.000 1.010 113 Y HN 0.038 nan 8.280 nan 0.000 0.536 114 M N -0.110 119.782 119.600 0.486 0.000 2.561 114 M HA 0.152 4.633 4.480 0.003 0.000 0.238 114 M C 2.071 178.537 176.300 0.277 0.000 1.131 114 M CA 0.658 56.260 55.300 0.505 0.000 1.046 114 M CB -1.310 31.541 32.600 0.418 0.000 1.532 114 M HN 0.443 nan 8.290 nan 0.000 0.497 115 A N 1.863 124.769 122.820 0.142 0.000 1.902 115 A HA -0.213 4.109 4.320 0.003 0.000 0.217 115 A C 2.143 179.737 177.584 0.017 0.000 1.181 115 A CA 1.982 54.065 52.037 0.077 0.000 0.623 115 A CB -0.533 18.497 19.000 0.050 0.000 0.818 115 A HN 0.625 nan 8.150 nan 0.000 0.443 116 K N -1.518 118.806 120.400 -0.127 0.000 2.360 116 K HA -0.139 4.183 4.320 0.003 0.000 0.201 116 K C 1.027 177.457 176.600 -0.283 0.000 1.046 116 K CA 1.745 57.876 56.287 -0.260 0.000 0.940 116 K CB -0.534 31.715 32.500 -0.419 0.000 0.748 116 K HN 0.596 nan 8.250 nan 0.000 0.465 117 Y N 0.665 121.076 120.300 0.185 0.000 2.457 117 Y HA 0.122 4.673 4.550 0.002 0.000 0.263 117 Y C 0.259 176.338 175.900 0.299 0.000 1.164 117 Y CA -0.650 57.607 58.100 0.261 0.000 1.274 117 Y CB 0.400 38.953 38.460 0.155 0.000 1.097 117 Y HN 0.058 nan 8.280 nan 0.000 0.523 118 D N 1.024 121.592 120.400 0.279 0.000 2.522 118 D HA 0.157 4.798 4.640 0.003 0.000 0.218 118 D C 0.879 177.341 176.300 0.269 0.000 1.149 118 D CA 0.209 54.363 54.000 0.257 0.000 0.981 118 D CB -0.067 40.825 40.800 0.153 0.000 1.041 118 D HN 0.311 nan 8.370 nan 0.000 0.518 119 I N 1.263 122.062 120.570 0.382 0.000 2.546 119 I HA -0.103 4.068 4.170 0.003 0.000 0.255 119 I C 2.126 178.367 176.117 0.207 0.000 1.163 119 I CA 0.508 61.952 61.300 0.240 0.000 1.457 119 I CB 0.196 38.227 38.000 0.051 0.000 1.092 119 I HN 0.374 nan 8.210 nan 0.000 0.434 120 E N 0.471 120.803 120.200 0.220 0.000 2.274 120 E HA -0.176 4.175 4.350 0.003 0.000 0.194 120 E C 1.760 178.441 176.600 0.136 0.000 0.996 120 E CA 0.736 57.238 56.400 0.171 0.000 0.840 120 E CB 0.344 30.148 29.700 0.174 0.000 0.772 120 E HN 0.371 nan 8.360 nan 0.000 0.491 121 E N -0.450 119.831 120.200 0.135 0.000 2.166 121 E HA -0.081 4.271 4.350 0.003 0.000 0.192 121 E C 2.215 178.872 176.600 0.096 0.000 0.967 121 E CA 0.942 57.401 56.400 0.099 0.000 0.840 121 E CB 0.255 30.007 29.700 0.088 0.000 0.795 121 E HN 0.285 nan 8.360 nan 0.000 0.470 122 V N -1.090 118.898 119.914 0.123 0.000 2.492 122 V HA -0.021 4.101 4.120 0.003 0.000 0.241 122 V C 2.268 178.450 176.094 0.148 0.000 1.041 122 V CA 1.501 63.873 62.300 0.120 0.000 1.057 122 V CB -0.389 31.500 31.823 0.111 0.000 0.711 122 V HN 0.091 nan 8.190 nan 0.000 0.468 123 H N 1.602 120.711 119.070 0.064 0.000 2.276 123 H HA 0.281 4.839 4.556 0.003 0.000 0.307 123 H C 1.856 177.213 175.328 0.048 0.000 1.061 123 H CA 2.237 58.314 56.048 0.048 0.000 1.336 123 H CB -0.427 29.353 29.762 0.030 0.000 1.396 123 H HN 0.698 nan 8.280 nan 0.000 0.503 124 G N -0.734 108.084 108.800 0.031 0.000 2.162 124 G HA2 -0.269 3.693 3.960 0.003 0.000 0.260 124 G HA3 -0.269 3.693 3.960 0.003 0.000 0.260 124 G C 0.397 175.263 174.900 -0.056 0.000 0.976 124 G CA 0.872 45.975 45.100 0.005 0.000 0.655 124 G HN 0.751 nan 8.290 nan 0.000 0.533 125 S N -1.561 114.030 115.700 -0.181 0.000 2.685 125 S HA 0.750 5.221 4.470 0.003 0.000 0.282 125 S C 0.733 175.343 174.600 0.018 0.000 1.159 125 S CA 0.602 58.716 58.200 -0.144 0.000 0.833 125 S CB 1.016 64.076 63.200 -0.232 0.000 1.151 125 S HN 1.699 nan 8.310 nan 0.000 0.485 126 G N 0.862 109.659 108.800 -0.006 0.000 2.568 126 G HA2 0.278 4.240 3.960 0.003 0.000 0.231 126 G HA3 0.278 4.240 3.960 0.003 0.000 0.231 126 G C 0.419 175.382 174.900 0.105 0.000 1.261 126 G CA 0.155 45.262 45.100 0.012 0.000 0.855 126 G HN 0.634 nan 8.290 nan 0.000 0.576 127 I N 0.404 120.963 120.570 -0.017 0.000 3.341 127 I HA 0.121 4.292 4.170 0.003 0.000 0.243 127 I C 2.751 178.755 176.117 -0.189 0.000 1.094 127 I CA -0.312 60.951 61.300 -0.061 0.000 1.507 127 I CB -0.249 37.645 38.000 -0.176 0.000 1.441 127 I HN 0.538 nan 8.210 nan 0.000 0.465 128 R N 0.853 121.051 120.500 -0.503 0.000 2.115 128 R HA -0.108 4.234 4.340 0.003 0.000 0.239 128 R C 0.083 176.177 176.300 -0.343 0.000 1.133 128 R CA 1.358 57.003 56.100 -0.758 0.000 0.935 128 R CB 0.022 29.854 30.300 -0.779 0.000 0.853 128 R HN 0.123 nan 8.270 nan 0.000 0.433 129 V N 1.465 121.241 119.914 -0.231 0.000 2.407 129 V HA 0.111 4.232 4.120 0.003 0.000 0.291 129 V C -1.098 174.943 176.094 -0.089 0.000 1.018 129 V CA -0.804 61.407 62.300 -0.148 0.000 0.842 129 V CB 1.481 33.228 31.823 -0.127 0.000 0.996 129 V HN 0.163 nan 8.190 nan 0.000 0.426 130 D N 5.583 125.956 120.400 -0.046 0.000 2.443 130 D HA 0.440 5.082 4.640 0.003 0.000 0.221 130 D C -0.345 175.952 176.300 -0.005 0.000 1.097 130 D CA -0.074 53.929 54.000 0.006 0.000 0.865 130 D CB 0.958 41.817 40.800 0.098 0.000 1.034 130 D HN 0.454 nan 8.370 nan 0.000 0.511 131 L N 3.363 124.562 121.223 -0.038 0.000 2.783 131 L HA 0.395 4.736 4.340 0.003 0.000 0.265 131 L C 1.574 178.406 176.870 -0.063 0.000 1.398 131 L CA -0.534 54.280 54.840 -0.043 0.000 0.802 131 L CB 1.600 43.635 42.059 -0.039 0.000 1.126 131 L HN 0.462 nan 8.230 nan 0.000 0.529 132 G N -0.572 108.174 108.800 -0.090 0.000 2.813 132 G HA2 0.084 4.045 3.960 0.003 0.000 0.209 132 G HA3 0.084 4.045 3.960 0.003 0.000 0.209 132 G C 0.441 175.276 174.900 -0.108 0.000 1.150 132 G CA 0.251 45.268 45.100 -0.139 0.000 0.785 132 G HN 0.391 nan 8.290 nan 0.000 0.535 133 E N -0.346 119.809 120.200 -0.075 0.000 2.410 133 E HA 0.376 4.728 4.350 0.003 0.000 0.269 133 E C -1.429 175.152 176.600 -0.031 0.000 0.937 133 E CA -0.828 55.542 56.400 -0.050 0.000 0.793 133 E CB 1.822 31.484 29.700 -0.063 0.000 1.314 133 E HN 0.011 nan 8.360 nan 0.000 0.447 134 D N 0.190 120.586 120.400 -0.007 0.000 2.457 134 D HA 0.585 5.227 4.640 0.003 0.000 0.240 134 D C -1.267 175.055 176.300 0.037 0.000 1.041 134 D CA -0.468 53.547 54.000 0.025 0.000 0.861 134 D CB 2.086 42.902 40.800 0.028 0.000 1.394 134 D HN 0.417 nan 8.370 nan 0.000 0.473 135 A N 1.291 124.174 122.820 0.104 0.000 2.422 135 A HA 0.357 4.678 4.320 0.003 0.000 0.302 135 A C -0.308 177.377 177.584 0.169 0.000 1.041 135 A CA -0.743 51.375 52.037 0.136 0.000 0.708 135 A CB 2.042 21.145 19.000 0.172 0.000 1.257 135 A HN 0.474 nan 8.150 nan 0.000 0.414 136 E N 1.526 121.786 120.200 0.100 0.000 2.338 136 E HA 0.457 4.808 4.350 0.003 0.000 0.272 136 E C -1.279 175.389 176.600 0.112 0.000 1.029 136 E CA 0.108 56.547 56.400 0.065 0.000 0.872 136 E CB 0.944 30.661 29.700 0.029 0.000 1.015 136 E HN 0.387 nan 8.360 nan 0.000 0.417 137 V N 2.760 122.744 119.914 0.118 0.000 2.686 137 V HA 0.340 4.461 4.120 0.003 0.000 0.306 137 V C 0.254 176.402 176.094 0.089 0.000 1.065 137 V CA -0.245 62.118 62.300 0.106 0.000 0.894 137 V CB 1.398 33.277 31.823 0.092 0.000 1.004 137 V HN 0.901 nan 8.190 nan 0.000 0.424 138 A N 3.362 126.214 122.820 0.053 0.000 2.681 138 A HA 0.007 4.329 4.320 0.003 0.000 0.304 138 A C 1.653 179.253 177.584 0.026 0.000 1.516 138 A CA 1.688 53.749 52.037 0.040 0.000 0.837 138 A CB -1.480 17.547 19.000 0.046 0.000 0.998 138 A HN 2.813 nan 8.150 nan 0.000 0.466 139 G N -2.931 105.876 108.800 0.012 0.000 2.182 139 G HA2 0.064 4.025 3.960 0.003 0.000 0.248 139 G HA3 0.064 4.025 3.960 0.003 0.000 0.248 139 G C 0.155 175.028 174.900 -0.045 0.000 1.042 139 G CA 0.805 45.898 45.100 -0.012 0.000 0.775 139 G HN 1.921 nan 8.290 nan 0.000 0.501 140 T N -0.772 113.735 114.554 -0.079 0.000 2.909 140 T HA 0.558 4.910 4.350 0.003 0.000 0.299 140 T C -0.417 174.081 174.700 -0.338 0.000 1.073 140 T CA -0.540 61.430 62.100 -0.218 0.000 0.999 140 T CB 2.195 70.891 68.868 -0.286 0.000 1.098 140 T HN 0.347 nan 8.240 nan 0.000 0.477 141 Q N 1.461 121.039 119.800 -0.370 0.000 2.274 141 Q HA 0.541 4.882 4.340 0.003 0.000 0.256 141 Q C -1.591 174.108 176.000 -0.502 0.000 0.927 141 Q CA -0.198 55.437 55.803 -0.280 0.000 0.939 141 Q CB 0.479 29.140 28.738 -0.129 0.000 1.201 141 Q HN 0.616 nan 8.270 nan 0.000 0.426 142 Y N 0.869 121.211 120.300 0.070 0.000 2.650 142 Y HA 0.583 5.135 4.550 0.003 0.000 0.331 142 Y C 0.082 176.043 175.900 0.102 0.000 1.082 142 Y CA -1.172 56.984 58.100 0.093 0.000 1.171 142 Y CB 1.364 39.898 38.460 0.123 0.000 1.326 142 Y HN 0.389 nan 8.280 nan 0.000 0.513 143 R N 1.732 122.385 120.500 0.256 0.000 2.598 143 R HA 0.805 5.147 4.340 0.003 0.000 0.279 143 R C -1.316 175.020 176.300 0.059 0.000 0.984 143 R CA -0.924 55.238 56.100 0.104 0.000 0.999 143 R CB 1.562 31.889 30.300 0.045 0.000 1.114 143 R HN 0.740 nan 8.270 nan 0.000 0.493 144 L N -1.570 119.621 121.223 -0.055 0.000 2.653 144 L HA 0.612 4.954 4.340 0.003 0.000 0.257 144 L C -3.023 173.774 176.870 -0.121 0.000 0.969 144 L CA -2.675 52.066 54.840 -0.165 0.000 0.869 144 L CB 2.450 44.210 42.059 -0.499 0.000 1.439 144 L HN 0.326 nan 8.230 nan 0.000 0.414 145 P HA 0.187 nan 4.420 nan 0.000 0.269 145 P C -0.131 177.119 177.300 -0.083 0.000 1.209 145 P CA -0.016 63.070 63.100 -0.025 0.000 0.776 145 P CB 0.952 32.704 31.700 0.086 0.000 0.876 146 S N -0.482 115.170 115.700 -0.080 0.000 3.051 146 S HA 0.269 4.741 4.470 0.003 0.000 0.250 146 S C 0.603 175.102 174.600 -0.168 0.000 0.906 146 S CA -0.483 57.651 58.200 -0.110 0.000 1.234 146 S CB -0.656 62.482 63.200 -0.103 0.000 1.175 146 S HN 0.542 nan 8.310 nan 0.000 0.635 147 G N 1.562 110.229 108.800 -0.223 0.000 2.398 147 G HA2 0.363 4.325 3.960 0.003 0.000 0.246 147 G HA3 0.363 4.325 3.960 0.003 0.000 0.246 147 G C 0.387 175.164 174.900 -0.205 0.000 1.289 147 G CA -0.589 44.178 45.100 -0.554 0.000 0.869 147 G HN 0.396 nan 8.290 nan 0.000 0.543 148 K N 0.589 120.889 120.400 -0.167 0.000 2.418 148 K HA 0.070 4.392 4.320 0.003 0.000 0.195 148 K C 0.286 176.971 176.600 0.142 0.000 1.035 148 K CA 0.139 56.438 56.287 0.021 0.000 1.003 148 K CB 0.210 32.728 32.500 0.031 0.000 0.793 148 K HN 0.377 nan 8.250 nan 0.000 0.494 149 c N 1.771 120.562 118.600 0.319 0.000 2.411 149 c HA 0.407 4.979 4.570 0.003 0.000 0.330 149 c C -2.444 171.669 174.090 0.039 0.000 1.224 149 c CA -2.058 54.412 56.329 0.235 0.000 1.770 149 c CB 1.382 44.043 42.510 0.252 0.000 2.297 149 c HN 0.151 nan 8.230 nan 0.000 0.507 150 P HA 0.216 nan 4.420 nan 0.000 0.271 150 P C -0.995 175.988 177.300 -0.529 0.000 1.216 150 P CA -0.039 62.720 63.100 -0.568 0.000 0.776 150 P CB 0.354 31.316 31.700 -1.231 0.000 0.881 151 V N 4.191 123.883 119.914 -0.369 0.000 2.318 151 V HA 0.268 4.390 4.120 0.003 0.000 0.271 151 V C -0.035 175.908 176.094 -0.251 0.000 1.030 151 V CA -0.367 61.814 62.300 -0.199 0.000 0.844 151 V CB -0.694 31.133 31.823 0.006 0.000 1.015 151 V HN 0.350 nan 8.190 nan 0.000 0.460 152 F N 3.240 123.182 119.950 -0.014 0.000 2.467 152 F HA 0.576 5.106 4.527 0.004 0.000 0.362 152 F C 1.456 177.208 175.800 -0.081 0.000 1.090 152 F CA 0.942 58.953 58.000 0.019 0.000 1.202 152 F CB 1.053 40.121 39.000 0.113 0.000 1.113 152 F HN 0.731 nan 8.300 nan 0.000 0.541 153 G N 2.237 111.092 108.800 0.092 0.000 2.176 153 G HA2 -0.288 3.674 3.960 0.003 0.000 0.232 153 G HA3 -0.288 3.674 3.960 0.003 0.000 0.232 153 G C 0.108 174.975 174.900 -0.056 0.000 0.986 153 G CA -0.099 44.983 45.100 -0.030 0.000 0.643 153 G HN 0.674 nan 8.290 nan 0.000 0.522 154 K N 0.524 120.857 120.400 -0.111 0.000 2.201 154 K HA 0.638 4.960 4.320 0.003 0.000 0.278 154 K C 0.636 177.093 176.600 -0.239 0.000 1.027 154 K CA 0.188 56.320 56.287 -0.259 0.000 0.909 154 K CB 0.902 33.249 32.500 -0.253 0.000 1.062 154 K HN 0.587 nan 8.250 nan 0.000 0.465 155 G N 2.838 111.245 108.800 -0.656 0.000 2.782 155 G HA2 0.486 4.448 3.960 0.003 0.000 0.304 155 G HA3 0.486 4.448 3.960 0.003 0.000 0.304 155 G C -1.508 172.496 174.900 -1.492 0.000 1.315 155 G CA -0.766 43.499 45.100 -1.392 0.000 0.791 155 G HN 0.461 nan 8.290 nan 0.000 0.519 156 I N 0.988 120.190 120.570 -2.281 0.000 2.406 156 I HA 0.420 4.591 4.170 0.003 0.000 0.290 156 I C -0.378 175.346 176.117 -0.656 0.000 0.999 156 I CA -0.582 60.010 61.300 -1.180 0.000 1.124 156 I CB 1.452 38.782 38.000 -1.115 0.000 1.289 156 I HN 0.297 nan 8.210 nan 0.000 0.441 157 I N 6.439 126.911 120.570 -0.164 0.000 2.315 157 I HA 0.350 4.521 4.170 0.003 0.000 0.291 157 I C 0.159 176.245 176.117 -0.051 0.000 1.006 157 I CA -0.537 60.766 61.300 0.005 0.000 1.265 157 I CB 1.145 39.173 38.000 0.045 0.000 1.387 157 I HN 0.314 nan 8.210 nan 0.000 0.475 158 I N 6.318 126.848 120.570 -0.067 0.000 2.325 158 I HA 0.181 4.352 4.170 0.003 0.000 0.291 158 I C 0.305 176.428 176.117 0.010 0.000 1.019 158 I CA -0.492 60.773 61.300 -0.057 0.000 1.302 158 I CB 0.388 38.311 38.000 -0.128 0.000 1.401 158 I HN 0.546 nan 8.210 nan 0.000 0.485 159 E N 5.338 125.559 120.200 0.034 0.000 2.290 159 E HA 0.068 4.419 4.350 0.003 0.000 0.277 159 E C 0.377 176.995 176.600 0.031 0.000 1.035 159 E CA -0.051 56.358 56.400 0.015 0.000 0.873 159 E CB 0.375 30.067 29.700 -0.013 0.000 1.029 159 E HN 0.588 nan 8.360 nan 0.000 0.419 160 N N 0.715 119.425 118.700 0.018 0.000 2.765 160 N HA -0.226 4.516 4.740 0.003 0.000 0.248 160 N C -0.598 174.941 175.510 0.048 0.000 1.063 160 N CA 1.230 54.295 53.050 0.025 0.000 0.862 160 N CB -0.373 38.124 38.487 0.017 0.000 1.145 160 N HN 0.352 nan 8.380 nan 0.000 0.581 161 S N -1.664 114.074 115.700 0.064 0.000 2.713 161 S HA 0.482 4.953 4.470 0.003 0.000 0.283 161 S C 0.929 175.563 174.600 0.058 0.000 1.161 161 S CA -0.600 57.648 58.200 0.080 0.000 0.999 161 S CB 0.984 64.257 63.200 0.122 0.000 1.039 161 S HN 0.315 nan 8.310 nan 0.000 0.548 162 N N 0.519 119.256 118.700 0.062 0.000 2.482 162 N HA 0.100 4.841 4.740 0.003 0.000 0.179 162 N C 0.303 175.846 175.510 0.055 0.000 1.039 162 N CA 0.330 53.409 53.050 0.048 0.000 0.884 162 N CB -0.360 38.151 38.487 0.040 0.000 1.113 162 N HN 0.555 nan 8.380 nan 0.000 0.440 163 T N 0.819 115.418 114.554 0.075 0.000 2.940 163 T HA 0.089 4.440 4.350 0.003 0.000 0.309 163 T C 0.504 175.251 174.700 0.077 0.000 1.056 163 T CA 0.159 62.310 62.100 0.085 0.000 1.137 163 T CB 0.424 69.366 68.868 0.124 0.000 0.976 163 T HN 0.266 nan 8.240 nan 0.000 0.547 164 T N 2.732 117.330 114.554 0.073 0.000 2.874 164 T HA 0.315 4.666 4.350 0.003 0.000 0.281 164 T C 1.414 176.157 174.700 0.071 0.000 0.994 164 T CA -0.476 61.690 62.100 0.109 0.000 1.015 164 T CB 0.466 69.413 68.868 0.132 0.000 1.028 164 T HN 0.619 nan 8.240 nan 0.000 0.523 165 F N 1.302 121.148 119.950 -0.174 0.000 2.216 165 F HA 0.105 4.634 4.527 0.002 0.000 0.300 165 F C 1.516 177.201 175.800 -0.192 0.000 1.085 165 F CA 0.796 58.582 58.000 -0.358 0.000 1.326 165 F CB -0.618 37.970 39.000 -0.685 0.000 1.027 165 F HN 0.388 nan 8.300 nan 0.000 0.497 166 L N 0.754 121.462 121.223 -0.859 0.000 2.610 166 L HA 0.054 4.395 4.340 0.003 0.000 0.232 166 L C 0.697 177.423 176.870 -0.240 0.000 1.149 166 L CA -0.016 54.356 54.840 -0.780 0.000 0.872 166 L CB -1.157 40.199 42.059 -1.171 0.000 0.992 166 L HN 0.060 nan 8.230 nan 0.000 0.447 167 T N 1.947 116.461 114.554 -0.067 0.000 2.908 167 T HA 0.074 4.426 4.350 0.003 0.000 0.301 167 T C -2.172 172.617 174.700 0.149 0.000 1.019 167 T CA -0.808 61.401 62.100 0.182 0.000 1.152 167 T CB 0.389 69.386 68.868 0.215 0.000 0.966 167 T HN -0.080 nan 8.240 nan 0.000 0.540 168 P HA -0.013 nan 4.420 nan 0.000 0.264 168 P C 0.547 177.870 177.300 0.038 0.000 1.173 168 P CA -0.201 62.925 63.100 0.042 0.000 0.761 168 P CB 0.191 31.857 31.700 -0.056 0.000 0.794 169 V N 0.778 120.687 119.914 -0.010 0.000 3.960 169 V HA 0.520 4.641 4.120 0.003 0.000 0.274 169 V C 0.504 176.544 176.094 -0.089 0.000 0.973 169 V CA -0.150 62.137 62.300 -0.022 0.000 0.981 169 V CB -1.377 30.366 31.823 -0.132 0.000 1.222 169 V HN 1.014 nan 8.190 nan 0.000 0.437 170 A N -0.936 121.816 122.820 -0.114 0.000 6.325 170 A HA 0.007 4.328 4.320 0.003 0.000 0.352 170 A C 0.178 177.708 177.584 -0.090 0.000 1.933 170 A CA 0.367 52.318 52.037 -0.144 0.000 0.613 170 A CB -2.588 16.284 19.000 -0.213 0.000 1.856 170 A HN 2.077 nan 8.150 nan 0.000 0.410 171 T N 1.272 115.772 114.554 -0.091 0.000 2.801 171 T HA 0.728 5.080 4.350 0.003 0.000 0.306 171 T C 0.430 175.086 174.700 -0.073 0.000 1.020 171 T CA 0.613 62.673 62.100 -0.067 0.000 0.948 171 T CB 0.874 69.708 68.868 -0.057 0.000 0.962 171 T HN 2.394 nan 8.240 nan 0.000 0.465 172 G N 2.395 111.152 108.800 -0.072 0.000 2.316 172 G HA2 0.227 4.189 3.960 0.003 0.000 0.296 172 G HA3 0.227 4.189 3.960 0.003 0.000 0.296 172 G C -1.246 173.595 174.900 -0.099 0.000 1.399 172 G CA -1.263 43.788 45.100 -0.081 0.000 0.833 172 G HN 0.755 nan 8.290 nan 0.000 0.565 173 N N 0.740 119.379 118.700 -0.102 0.000 2.605 173 N HA 0.385 5.127 4.740 0.003 0.000 0.282 173 N C -0.065 175.327 175.510 -0.197 0.000 1.206 173 N CA -0.013 52.969 53.050 -0.112 0.000 1.074 173 N CB 0.303 38.744 38.487 -0.077 0.000 1.434 173 N HN 0.819 nan 8.380 nan 0.000 0.506 174 Q N 2.307 121.949 119.800 -0.262 0.000 3.234 174 Q HA -0.030 4.312 4.340 0.003 0.000 0.175 174 Q C -1.658 173.995 176.000 -0.578 0.000 0.978 174 Q CA -0.730 54.754 55.803 -0.531 0.000 1.231 174 Q CB -0.845 27.329 28.738 -0.941 0.000 1.790 174 Q HN 0.669 nan 8.270 nan 0.000 0.598 175 Y N 1.402 121.709 120.300 0.013 0.000 2.696 175 Y HA -0.214 4.337 4.550 0.003 0.000 0.037 175 Y C 0.439 176.357 175.900 0.031 0.000 1.904 175 Y CA -0.733 57.379 58.100 0.020 0.000 1.277 175 Y CB -0.550 37.920 38.460 0.017 0.000 1.935 175 Y HN 0.645 nan 8.280 nan 0.000 0.281 176 L N 4.241 125.566 121.223 0.170 0.000 2.654 176 L HA -0.236 4.106 4.340 0.003 0.000 0.309 176 L C 1.828 178.751 176.870 0.087 0.000 1.267 176 L CA 1.302 56.204 54.840 0.103 0.000 0.866 176 L CB 0.271 42.383 42.059 0.088 0.000 1.108 176 L HN 0.860 nan 8.230 nan 0.000 0.516 177 K N 1.678 122.114 120.400 0.059 0.000 2.635 177 K HA -0.353 3.969 4.320 0.003 0.000 0.203 177 K C 1.191 177.826 176.600 0.057 0.000 0.873 177 K CA 2.581 58.895 56.287 0.046 0.000 0.919 177 K CB -0.329 32.194 32.500 0.039 0.000 1.309 177 K HN 0.642 nan 8.250 nan 0.000 0.542 178 D N -0.243 120.216 120.400 0.099 0.000 2.305 178 D HA 0.090 4.731 4.640 0.003 0.000 0.206 178 D C 0.757 177.182 176.300 0.207 0.000 0.974 178 D CA 1.201 55.284 54.000 0.138 0.000 0.871 178 D CB 0.238 41.158 40.800 0.200 0.000 0.947 178 D HN 0.489 nan 8.370 nan 0.000 0.516 179 G N -1.278 107.638 108.800 0.193 0.000 2.855 179 G HA2 0.064 4.025 3.960 0.003 0.000 0.352 179 G HA3 0.064 4.025 3.960 0.003 0.000 0.352 179 G C 0.518 175.598 174.900 0.299 0.000 1.415 179 G CA -0.382 44.839 45.100 0.202 0.000 0.871 179 G HN 0.566 nan 8.290 nan 0.000 0.543 180 G N -2.197 106.761 108.800 0.263 0.000 3.271 180 G HA2 0.629 4.590 3.960 0.003 0.000 0.174 180 G HA3 0.629 4.590 3.960 0.003 0.000 0.174 180 G C 0.283 175.497 174.900 0.523 0.000 1.385 180 G CA 0.475 45.763 45.100 0.315 0.000 0.979 180 G HN 0.669 nan 8.290 nan 0.000 0.610 181 F N 0.811 120.782 119.950 0.034 0.000 2.728 181 F HA 0.574 5.102 4.527 0.003 0.000 0.314 181 F C 1.385 177.208 175.800 0.039 0.000 1.094 181 F CA -0.654 57.376 58.000 0.050 0.000 1.217 181 F CB 0.201 39.229 39.000 0.047 0.000 1.056 181 F HN 0.376 nan 8.300 nan 0.000 0.577 182 A N -0.234 122.689 122.820 0.171 0.000 2.271 182 A HA 0.434 4.755 4.320 0.003 0.000 0.288 182 A C -0.483 177.133 177.584 0.055 0.000 1.094 182 A CA -0.395 51.713 52.037 0.118 0.000 0.828 182 A CB -0.041 19.014 19.000 0.092 0.000 1.091 182 A HN 0.036 nan 8.150 nan 0.000 0.493 183 F N 1.882 121.827 119.950 -0.008 0.000 2.607 183 F HA 0.178 4.706 4.527 0.003 0.000 0.374 183 F C -1.243 174.491 175.800 -0.110 0.000 1.104 183 F CA -0.617 57.329 58.000 -0.089 0.000 1.296 183 F CB 0.496 39.428 39.000 -0.114 0.000 1.085 183 F HN 0.348 nan 8.300 nan 0.000 0.584 184 P HA 0.080 nan 4.420 nan 0.000 0.271 184 P C -2.642 174.669 177.300 0.018 0.000 1.218 184 P CA -1.280 61.775 63.100 -0.075 0.000 0.780 184 P CB -0.059 31.532 31.700 -0.182 0.000 0.901 185 P HA 0.070 nan 4.420 nan 0.000 0.263 185 P C 0.152 177.441 177.300 -0.019 0.000 1.195 185 P CA 0.532 63.618 63.100 -0.023 0.000 0.762 185 P CB 0.012 31.681 31.700 -0.051 0.000 0.799 186 T N -0.365 114.177 114.554 -0.020 0.000 2.938 186 T HA 0.628 4.980 4.350 0.003 0.000 0.285 186 T C -0.551 174.132 174.700 -0.028 0.000 1.028 186 T CA -0.796 61.290 62.100 -0.024 0.000 1.005 186 T CB 1.442 70.289 68.868 -0.035 0.000 1.157 186 T HN 0.158 nan 8.240 nan 0.000 0.550 187 E N 2.098 122.285 120.200 -0.022 0.000 2.220 187 E HA 0.495 4.846 4.350 0.003 0.000 0.256 187 E C -2.261 174.333 176.600 -0.010 0.000 0.881 187 E CA -1.823 54.567 56.400 -0.016 0.000 0.766 187 E CB 0.667 30.361 29.700 -0.011 0.000 1.187 187 E HN 0.631 nan 8.360 nan 0.000 0.419 188 P HA 0.139 nan 4.420 nan 0.000 0.274 188 P C -0.686 176.582 177.300 -0.053 0.000 1.246 188 P CA -0.743 62.344 63.100 -0.022 0.000 0.795 188 P CB 0.609 32.307 31.700 -0.003 0.000 1.006 189 L N 2.032 123.221 121.223 -0.057 0.000 2.485 189 L HA 0.043 4.384 4.340 0.003 0.000 0.279 189 L C 1.194 178.000 176.870 -0.108 0.000 1.124 189 L CA 0.455 55.254 54.840 -0.068 0.000 0.888 189 L CB -0.222 41.806 42.059 -0.053 0.000 1.217 189 L HN 0.259 nan 8.230 nan 0.000 0.464 190 M N 1.936 121.465 119.600 -0.119 0.000 2.561 190 M HA 0.175 4.657 4.480 0.003 0.000 0.238 190 M C 0.442 176.736 176.300 -0.010 0.000 1.131 190 M CA 0.337 55.574 55.300 -0.106 0.000 1.046 190 M CB -0.835 31.665 32.600 -0.166 0.000 1.532 190 M HN 0.649 nan 8.290 nan 0.000 0.497 191 S N 1.188 116.851 115.700 -0.061 0.000 2.590 191 S HA 0.467 4.938 4.470 0.003 0.000 0.286 191 S C -2.833 171.733 174.600 -0.058 0.000 1.147 191 S CA -0.905 57.260 58.200 -0.058 0.000 0.963 191 S CB 1.726 64.916 63.200 -0.017 0.000 1.124 191 S HN -0.043 nan 8.310 nan 0.000 0.458 192 P HA 0.341 nan 4.420 nan 0.000 0.276 192 P C -0.943 176.208 177.300 -0.249 0.000 1.230 192 P CA -0.406 62.468 63.100 -0.376 0.000 0.776 192 P CB 0.531 31.810 31.700 -0.702 0.000 0.888 193 M N 2.444 121.907 119.600 -0.228 0.000 2.311 193 M HA 0.279 4.760 4.480 0.003 0.000 0.325 193 M C 0.379 176.587 176.300 -0.155 0.000 1.061 193 M CA -0.381 54.802 55.300 -0.196 0.000 0.957 193 M CB 1.826 34.252 32.600 -0.291 0.000 1.646 193 M HN 0.420 nan 8.290 nan 0.000 0.434 194 T N 1.162 115.649 114.554 -0.112 0.000 2.788 194 T HA 0.189 4.541 4.350 0.003 0.000 0.287 194 T C 1.222 175.935 174.700 0.022 0.000 1.007 194 T CA -0.839 61.231 62.100 -0.051 0.000 1.005 194 T CB 0.746 69.589 68.868 -0.042 0.000 1.012 194 T HN 0.795 nan 8.240 nan 0.000 0.530 195 L N 0.327 121.610 121.223 0.099 0.000 1.990 195 L HA -0.146 4.196 4.340 0.003 0.000 0.213 195 L C 2.146 179.068 176.870 0.088 0.000 1.072 195 L CA 2.283 57.207 54.840 0.140 0.000 0.755 195 L CB -0.704 41.464 42.059 0.181 0.000 0.889 195 L HN 0.769 nan 8.230 nan 0.000 0.432 196 D N -0.669 119.768 120.400 0.062 0.000 2.149 196 D HA -0.169 4.473 4.640 0.003 0.000 0.201 196 D C 1.980 178.317 176.300 0.062 0.000 0.972 196 D CA 0.854 54.887 54.000 0.055 0.000 0.835 196 D CB -0.060 40.756 40.800 0.026 0.000 0.966 196 D HN 0.440 nan 8.370 nan 0.000 0.476 197 E N 0.471 120.687 120.200 0.027 0.000 2.049 197 E HA -0.176 4.175 4.350 0.003 0.000 0.198 197 E C 2.265 178.898 176.600 0.055 0.000 1.007 197 E CA 1.042 57.455 56.400 0.022 0.000 0.809 197 E CB -0.074 29.602 29.700 -0.041 0.000 0.749 197 E HN 0.242 nan 8.360 nan 0.000 0.450 198 M N 0.027 119.637 119.600 0.018 0.000 2.080 198 M HA -0.169 4.312 4.480 0.003 0.000 0.260 198 M C 2.187 178.624 176.300 0.228 0.000 1.068 198 M CA 1.433 56.770 55.300 0.061 0.000 1.109 198 M CB -0.312 32.316 32.600 0.047 0.000 1.342 198 M HN 0.001 nan 8.290 nan 0.000 0.405 199 R N -1.175 119.432 120.500 0.179 0.000 2.341 199 R HA -0.164 4.177 4.340 0.003 0.000 0.213 199 R C 1.579 177.985 176.300 0.176 0.000 1.082 199 R CA 1.036 57.240 56.100 0.173 0.000 1.017 199 R CB -0.416 29.955 30.300 0.118 0.000 0.860 199 R HN 0.518 nan 8.270 nan 0.000 0.473 200 H N -1.191 117.920 119.070 0.069 0.000 2.681 200 H HA 0.052 4.610 4.556 0.002 0.000 0.268 200 H C 1.461 176.789 175.328 0.001 0.000 0.967 200 H CA 0.135 56.202 56.048 0.030 0.000 1.233 200 H CB 0.066 29.840 29.762 0.021 0.000 1.445 200 H HN 0.049 nan 8.280 nan 0.000 0.494 201 F N 0.228 120.099 119.950 -0.132 0.000 2.134 201 F HA -0.129 4.399 4.527 0.002 0.000 0.299 201 F C 0.596 176.148 175.800 -0.413 0.000 1.097 201 F CA 1.202 58.989 58.000 -0.355 0.000 1.264 201 F CB -0.108 38.556 39.000 -0.561 0.000 1.001 201 F HN 0.169 nan 8.300 nan 0.000 0.479 202 Y N 1.122 121.440 120.300 0.030 0.000 2.625 202 Y HA 0.160 4.711 4.550 0.003 0.000 0.285 202 Y C 1.806 177.666 175.900 -0.068 0.000 1.168 202 Y CA -0.392 57.696 58.100 -0.020 0.000 1.250 202 Y CB -0.944 37.572 38.460 0.092 0.000 1.130 202 Y HN 0.136 nan 8.280 nan 0.000 0.526 203 K N -1.035 119.339 120.400 -0.044 0.000 2.211 203 K HA -0.118 4.204 4.320 0.003 0.000 0.203 203 K C 0.350 176.923 176.600 -0.046 0.000 1.050 203 K CA 1.718 57.973 56.287 -0.054 0.000 0.945 203 K CB -0.016 32.398 32.500 -0.143 0.000 0.732 203 K HN 0.124 nan 8.250 nan 0.000 0.451 204 D N 0.987 121.344 120.400 -0.072 0.000 2.336 204 D HA -0.026 4.616 4.640 0.003 0.000 0.229 204 D C -0.250 176.054 176.300 0.007 0.000 1.061 204 D CA 0.395 54.368 54.000 -0.046 0.000 0.875 204 D CB -0.047 40.706 40.800 -0.078 0.000 0.904 204 D HN 0.194 nan 8.370 nan 0.000 0.525 205 N N 1.196 119.923 118.700 0.046 0.000 2.564 205 N HA 0.023 4.765 4.740 0.003 0.000 0.248 205 N C 0.957 176.514 175.510 0.077 0.000 0.986 205 N CA -0.270 52.828 53.050 0.080 0.000 0.921 205 N CB 1.278 39.839 38.487 0.124 0.000 1.136 205 N HN -0.212 nan 8.380 nan 0.000 0.509 206 K N 2.626 123.071 120.400 0.074 0.000 2.127 206 K HA -0.250 4.072 4.320 0.003 0.000 0.208 206 K C 1.610 178.275 176.600 0.108 0.000 1.047 206 K CA 1.617 57.949 56.287 0.076 0.000 0.927 206 K CB -0.663 31.878 32.500 0.069 0.000 0.716 206 K HN 0.544 nan 8.250 nan 0.000 0.450 207 Y N 1.272 121.572 120.300 0.002 0.000 2.153 207 Y HA -0.020 4.531 4.550 0.002 0.000 0.289 207 Y C 2.028 177.920 175.900 -0.014 0.000 1.119 207 Y CA 1.011 59.107 58.100 -0.007 0.000 1.116 207 Y CB -0.304 38.148 38.460 -0.013 0.000 1.004 207 Y HN -0.122 nan 8.280 nan 0.000 0.501 208 V N 2.594 122.415 119.914 -0.155 0.000 2.343 208 V HA -0.326 3.796 4.120 0.003 0.000 0.247 208 V C 2.335 178.310 176.094 -0.199 0.000 1.051 208 V CA 2.488 64.604 62.300 -0.306 0.000 1.036 208 V CB -0.965 30.714 31.823 -0.239 0.000 0.654 208 V HN 0.552 nan 8.190 nan 0.000 0.451 209 K N 0.623 120.994 120.400 -0.049 0.000 2.283 209 K HA -0.135 4.186 4.320 0.003 0.000 0.202 209 K C 1.305 177.888 176.600 -0.027 0.000 1.048 209 K CA 2.099 58.395 56.287 0.015 0.000 0.948 209 K CB -0.459 32.077 32.500 0.060 0.000 0.742 209 K HN 0.518 nan 8.250 nan 0.000 0.458 210 N N 0.484 119.139 118.700 -0.075 0.000 2.322 210 N HA 0.170 4.912 4.740 0.003 0.000 0.194 210 N C -0.496 174.947 175.510 -0.111 0.000 1.126 210 N CA -0.381 52.629 53.050 -0.067 0.000 0.845 210 N CB 0.211 38.675 38.487 -0.038 0.000 0.976 210 N HN 0.068 nan 8.380 nan 0.000 0.475 211 L N 1.514 122.631 121.223 -0.178 0.000 2.452 211 L HA 0.048 4.389 4.340 0.003 0.000 0.267 211 L C 0.790 177.606 176.870 -0.090 0.000 1.188 211 L CA -0.502 54.222 54.840 -0.194 0.000 0.821 211 L CB 0.386 42.277 42.059 -0.279 0.000 1.102 211 L HN 0.334 nan 8.230 nan 0.000 0.470 212 D N 2.000 122.370 120.400 -0.051 0.000 2.390 212 D HA -0.109 4.532 4.640 0.003 0.000 0.236 212 D C 0.723 177.014 176.300 -0.015 0.000 1.189 212 D CA -0.186 53.820 54.000 0.009 0.000 0.887 212 D CB 0.809 41.661 40.800 0.087 0.000 1.198 212 D HN 0.772 nan 8.370 nan 0.000 0.444 213 E N 0.933 121.096 120.200 -0.061 0.000 2.209 213 E HA -0.202 4.149 4.350 0.003 0.000 0.196 213 E C 1.981 178.289 176.600 -0.487 0.000 0.993 213 E CA 0.833 57.074 56.400 -0.265 0.000 0.819 213 E CB -0.232 29.262 29.700 -0.344 0.000 0.745 213 E HN 0.549 nan 8.360 nan 0.000 0.477 214 L N 0.907 121.964 121.223 -0.277 0.000 2.068 214 L HA -0.064 4.277 4.340 0.003 0.000 0.204 214 L C 2.566 179.360 176.870 -0.126 0.000 1.076 214 L CA 1.584 56.255 54.840 -0.282 0.000 0.753 214 L CB -0.546 41.345 42.059 -0.280 0.000 0.910 214 L HN 0.189 nan 8.230 nan 0.000 0.439 215 T N 0.448 115.024 114.554 0.036 0.000 2.777 215 T HA -0.170 4.182 4.350 0.003 0.000 0.266 215 T C 1.852 176.524 174.700 -0.046 0.000 1.040 215 T CA 0.937 63.056 62.100 0.030 0.000 1.141 215 T CB -0.296 68.630 68.868 0.096 0.000 0.868 215 T HN 0.045 nan 8.240 nan 0.000 0.444 216 L N 1.412 122.588 121.223 -0.078 0.000 1.991 216 L HA -0.198 4.144 4.340 0.003 0.000 0.221 216 L C 2.762 179.618 176.870 -0.023 0.000 1.079 216 L CA 1.738 56.526 54.840 -0.087 0.000 0.778 216 L CB -1.288 40.732 42.059 -0.066 0.000 0.893 216 L HN 0.469 nan 8.230 nan 0.000 0.437 217 c N -1.631 116.954 118.600 -0.024 0.000 2.413 217 c HA -0.173 4.398 4.570 0.003 0.000 0.276 217 c C 3.299 177.425 174.090 0.059 0.000 1.248 217 c CA 1.483 57.853 56.329 0.070 0.000 1.742 217 c CB -1.112 41.454 42.510 0.093 0.000 2.017 217 c HN 0.778 nan 8.230 nan 0.000 0.481 218 S N -0.017 115.676 115.700 -0.010 0.000 2.368 218 S HA -0.138 4.334 4.470 0.003 0.000 0.225 218 S C 2.143 176.735 174.600 -0.012 0.000 1.030 218 S CA 1.265 59.450 58.200 -0.025 0.000 0.999 218 S CB -0.391 62.781 63.200 -0.047 0.000 0.844 218 S HN 0.660 nan 8.310 nan 0.000 0.459 219 R N 0.287 120.776 120.500 -0.018 0.000 2.075 219 R HA -0.028 4.314 4.340 0.003 0.000 0.232 219 R C 2.216 178.505 176.300 -0.019 0.000 1.126 219 R CA 1.802 57.880 56.100 -0.038 0.000 0.963 219 R CB -1.753 28.488 30.300 -0.099 0.000 0.858 219 R HN 0.704 nan 8.270 nan 0.000 0.435 220 H N 0.987 120.017 119.070 -0.066 0.000 2.352 220 H HA -0.007 4.550 4.556 0.003 0.000 0.299 220 H C 1.714 177.061 175.328 0.030 0.000 1.097 220 H CA 2.091 58.168 56.048 0.048 0.000 1.311 220 H CB -0.124 29.720 29.762 0.137 0.000 1.377 220 H HN 0.204 nan 8.280 nan 0.000 0.504 221 A N -0.027 122.719 122.820 -0.123 0.000 1.969 221 A HA -0.019 4.303 4.320 0.003 0.000 0.218 221 A C 2.634 180.190 177.584 -0.046 0.000 1.169 221 A CA 1.240 53.191 52.037 -0.144 0.000 0.635 221 A CB -1.265 17.722 19.000 -0.021 0.000 0.810 221 A HN 0.607 nan 8.150 nan 0.000 0.445 222 G N -0.290 108.498 108.800 -0.020 0.000 2.535 222 G HA2 -0.190 3.771 3.960 0.003 0.000 0.218 222 G HA3 -0.190 3.771 3.960 0.003 0.000 0.218 222 G C 1.145 176.057 174.900 0.020 0.000 1.122 222 G CA 0.867 45.974 45.100 0.010 0.000 0.769 222 G HN 0.542 nan 8.290 nan 0.000 0.549 223 N N 0.131 118.821 118.700 -0.017 0.000 2.416 223 N HA 0.055 4.797 4.740 0.003 0.000 0.177 223 N C 0.914 176.421 175.510 -0.004 0.000 1.036 223 N CA 0.216 53.275 53.050 0.016 0.000 0.901 223 N CB -0.033 38.502 38.487 0.080 0.000 0.976 223 N HN 0.170 nan 8.380 nan 0.000 0.444 224 M N 1.945 121.513 119.600 -0.054 0.000 2.292 224 M HA 0.096 4.578 4.480 0.003 0.000 0.342 224 M C -0.098 176.336 176.300 0.223 0.000 1.538 224 M CA 0.031 55.315 55.300 -0.028 0.000 1.163 224 M CB 0.107 32.532 32.600 -0.293 0.000 1.823 224 M HN -0.138 nan 8.290 nan 0.000 0.462 225 I N 7.297 127.974 120.570 0.179 0.000 2.496 225 I HA 0.207 4.378 4.170 0.003 0.000 0.285 225 I C -1.693 174.609 176.117 0.309 0.000 1.080 225 I CA -2.017 59.402 61.300 0.198 0.000 1.404 225 I CB 0.370 38.443 38.000 0.121 0.000 1.403 225 I HN 0.335 nan 8.210 nan 0.000 0.539 226 P HA 0.148 nan 4.420 nan 0.000 0.280 226 P C -0.498 176.847 177.300 0.074 0.000 1.244 226 P CA -0.152 63.027 63.100 0.131 0.000 0.784 226 P CB 0.576 32.134 31.700 -0.235 0.000 0.913 227 D N 2.033 122.491 120.400 0.096 0.000 2.702 227 D HA -0.245 4.397 4.640 0.003 0.000 0.233 227 D C 0.187 176.517 176.300 0.049 0.000 1.164 227 D CA 0.717 54.748 54.000 0.052 0.000 0.638 227 D CB -1.831 38.965 40.800 -0.007 0.000 1.041 227 D HN 0.628 nan 8.370 nan 0.000 0.422 228 N N -0.618 118.123 118.700 0.068 0.000 2.678 228 N HA -0.223 4.518 4.740 0.003 0.000 0.250 228 N C -0.329 175.208 175.510 0.045 0.000 1.136 228 N CA 1.104 54.188 53.050 0.056 0.000 0.757 228 N CB -0.439 38.076 38.487 0.046 0.000 1.135 228 N HN 0.429 nan 8.380 nan 0.000 0.565 229 D N 1.218 121.644 120.400 0.043 0.000 2.411 229 D HA 0.097 4.739 4.640 0.003 0.000 0.225 229 D C 1.275 177.602 176.300 0.045 0.000 1.156 229 D CA -0.248 53.775 54.000 0.038 0.000 0.874 229 D CB 0.771 41.591 40.800 0.033 0.000 1.034 229 D HN 0.366 nan 8.370 nan 0.000 0.502 230 K N 2.923 123.349 120.400 0.042 0.000 2.103 230 K HA -0.153 4.168 4.320 0.003 0.000 0.204 230 K C 0.590 177.216 176.600 0.043 0.000 1.052 230 K CA 1.021 57.334 56.287 0.045 0.000 0.945 230 K CB -0.166 32.357 32.500 0.039 0.000 0.722 230 K HN 0.226 nan 8.250 nan 0.000 0.443 231 N N 0.573 119.296 118.700 0.038 0.000 2.458 231 N HA 0.047 4.789 4.740 0.003 0.000 0.274 231 N C -0.873 174.661 175.510 0.040 0.000 1.242 231 N CA -0.526 52.546 53.050 0.037 0.000 0.904 231 N CB 1.174 39.678 38.487 0.029 0.000 1.206 231 N HN 0.121 nan 8.380 nan 0.000 0.510 232 S N 0.042 115.771 115.700 0.049 0.000 2.549 232 S HA 0.067 4.538 4.470 0.003 0.000 0.286 232 S C 0.826 175.468 174.600 0.070 0.000 1.314 232 S CA -0.304 57.934 58.200 0.064 0.000 1.062 232 S CB 0.096 63.338 63.200 0.069 0.000 0.865 232 S HN 0.555 nan 8.310 nan 0.000 0.498 233 N N 2.418 121.161 118.700 0.073 0.000 2.398 233 N HA 0.036 4.777 4.740 0.003 0.000 0.188 233 N C -0.620 174.917 175.510 0.045 0.000 1.122 233 N CA -0.010 53.069 53.050 0.048 0.000 0.866 233 N CB 0.097 38.600 38.487 0.028 0.000 0.970 233 N HN 0.709 nan 8.380 nan 0.000 0.462 234 Y N 2.338 122.604 120.300 -0.057 0.000 2.436 234 Y HA 0.130 4.681 4.550 0.003 0.000 0.343 234 Y C -0.468 175.321 175.900 -0.185 0.000 1.008 234 Y CA -0.215 57.815 58.100 -0.117 0.000 1.241 234 Y CB 0.192 38.574 38.460 -0.130 0.000 1.153 234 Y HN -0.213 nan 8.280 nan 0.000 0.521 235 K N 5.561 125.767 120.400 -0.323 0.000 2.259 235 K HA 0.289 4.611 4.320 0.003 0.000 0.252 235 K C -1.455 174.945 176.600 -0.332 0.000 0.936 235 K CA -0.819 55.346 56.287 -0.204 0.000 0.810 235 K CB 1.719 34.160 32.500 -0.098 0.000 1.143 235 K HN 0.543 nan 8.250 nan 0.000 0.427 236 Y N 2.356 122.659 120.300 0.005 0.000 2.336 236 Y HA 0.144 4.695 4.550 0.002 0.000 0.331 236 Y C -1.655 174.213 175.900 -0.054 0.000 1.211 236 Y CA -1.405 56.718 58.100 0.038 0.000 1.346 236 Y CB 0.331 38.913 38.460 0.204 0.000 1.271 236 Y HN 0.464 nan 8.280 nan 0.000 0.538 237 P HA 0.506 nan 4.420 nan 0.000 0.279 237 P C -1.389 175.857 177.300 -0.090 0.000 1.276 237 P CA -0.464 62.575 63.100 -0.102 0.000 0.801 237 P CB 1.425 32.982 31.700 -0.240 0.000 1.127 238 A N -0.393 122.290 122.820 -0.229 0.000 2.566 238 A HA 0.673 4.995 4.320 0.003 0.000 0.292 238 A C -1.449 176.022 177.584 -0.188 0.000 1.112 238 A CA -0.628 51.337 52.037 -0.119 0.000 0.707 238 A CB 1.330 20.312 19.000 -0.031 0.000 1.302 238 A HN 0.246 nan 8.150 nan 0.000 0.409 239 V N 1.004 120.873 119.914 -0.075 0.000 2.531 239 V HA 0.406 4.528 4.120 0.003 0.000 0.301 239 V C -1.266 174.846 176.094 0.029 0.000 1.034 239 V CA -0.403 61.851 62.300 -0.076 0.000 0.865 239 V CB 1.367 33.054 31.823 -0.228 0.000 0.995 239 V HN 0.817 nan 8.190 nan 0.000 0.424 240 Y N 3.396 123.670 120.300 -0.043 0.000 2.330 240 Y HA 0.602 5.153 4.550 0.002 0.000 0.336 240 Y C -0.234 175.723 175.900 0.095 0.000 1.036 240 Y CA -0.634 57.483 58.100 0.027 0.000 1.125 240 Y CB 1.558 40.026 38.460 0.015 0.000 1.194 240 Y HN 0.706 nan 8.280 nan 0.000 0.469 241 D N 4.229 124.388 120.400 -0.403 0.000 2.392 241 D HA 0.104 4.746 4.640 0.003 0.000 0.228 241 D C -0.066 176.063 176.300 -0.285 0.000 1.074 241 D CA -0.253 53.677 54.000 -0.116 0.000 0.838 241 D CB 1.144 41.975 40.800 0.052 0.000 1.067 241 D HN 0.720 nan 8.370 nan 0.000 0.511 242 D N 2.890 123.323 120.400 0.056 0.000 2.363 242 D HA -0.052 4.589 4.640 0.003 0.000 0.220 242 D C 1.373 177.735 176.300 0.104 0.000 0.994 242 D CA 0.711 54.814 54.000 0.172 0.000 0.890 242 D CB 0.324 41.320 40.800 0.326 0.000 0.906 242 D HN 0.430 nan 8.370 nan 0.000 0.530 243 K N -0.247 120.193 120.400 0.065 0.000 2.168 243 K HA -0.044 4.278 4.320 0.003 0.000 0.201 243 K C 1.297 177.906 176.600 0.016 0.000 1.049 243 K CA 0.420 56.735 56.287 0.047 0.000 0.974 243 K CB 0.220 32.748 32.500 0.048 0.000 0.792 243 K HN -0.134 nan 8.250 nan 0.000 0.463 244 D N 1.247 121.642 120.400 -0.008 0.000 2.144 244 D HA -0.107 4.534 4.640 0.003 0.000 0.199 244 D C -0.030 176.222 176.300 -0.079 0.000 0.984 244 D CA 0.869 54.845 54.000 -0.041 0.000 0.834 244 D CB 0.228 40.995 40.800 -0.056 0.000 0.955 244 D HN 0.060 nan 8.370 nan 0.000 0.465 245 K N 0.176 120.493 120.400 -0.137 0.000 3.150 245 K HA -0.198 4.123 4.320 0.003 0.000 0.267 245 K C -0.507 175.934 176.600 -0.265 0.000 1.028 245 K CA 0.537 56.735 56.287 -0.148 0.000 0.753 245 K CB -1.690 30.837 32.500 0.046 0.000 1.288 245 K HN 0.360 nan 8.250 nan 0.000 0.473 246 K N 0.143 120.253 120.400 -0.484 0.000 2.413 246 K HA 0.264 4.585 4.320 0.003 0.000 0.257 246 K C -0.325 176.040 176.600 -0.392 0.000 0.946 246 K CA -0.567 55.505 56.287 -0.358 0.000 0.823 246 K CB 2.154 34.487 32.500 -0.277 0.000 1.109 246 K HN 0.275 nan 8.250 nan 0.000 0.427 247 c N 5.459 123.957 118.600 -0.170 0.000 2.373 247 c HA 0.306 4.878 4.570 0.003 0.000 0.354 247 c C -0.128 173.897 174.090 -0.109 0.000 1.249 247 c CA -0.353 56.005 56.329 0.049 0.000 1.784 247 c CB -0.950 41.677 42.510 0.195 0.000 2.408 247 c HN 0.700 nan 8.230 nan 0.000 0.542 248 H N 6.182 125.220 119.070 -0.054 0.000 2.476 248 H HA 0.384 4.941 4.556 0.002 0.000 0.328 248 H C -0.208 175.107 175.328 -0.022 0.000 1.073 248 H CA -0.315 55.693 56.048 -0.068 0.000 1.229 248 H CB 1.271 30.923 29.762 -0.183 0.000 1.432 248 H HN 0.598 nan 8.280 nan 0.000 0.477 249 I N 4.373 125.016 120.570 0.122 0.000 2.395 249 I HA 0.069 4.240 4.170 0.003 0.000 0.289 249 I C 0.206 176.467 176.117 0.239 0.000 1.023 249 I CA -0.341 61.033 61.300 0.123 0.000 1.350 249 I CB 0.947 38.930 38.000 -0.028 0.000 1.409 249 I HN 0.295 nan 8.210 nan 0.000 0.507 250 L N 6.423 127.768 121.223 0.203 0.000 2.264 250 L HA 0.161 4.503 4.340 0.003 0.000 0.289 250 L C 0.544 177.524 176.870 0.183 0.000 1.044 250 L CA -0.341 54.621 54.840 0.204 0.000 0.807 250 L CB 0.932 43.106 42.059 0.192 0.000 1.192 250 L HN 0.617 nan 8.230 nan 0.000 0.425 251 Y N 4.269 124.464 120.300 -0.176 0.000 2.314 251 Y HA 0.107 4.658 4.550 0.003 0.000 0.293 251 Y C 0.853 176.689 175.900 -0.106 0.000 1.129 251 Y CA 0.796 58.583 58.100 -0.521 0.000 1.201 251 Y CB 0.337 38.269 38.460 -0.881 0.000 0.999 251 Y HN 0.374 nan 8.280 nan 0.000 0.541 252 I N 0.689 121.212 120.570 -0.080 0.000 2.312 252 I HA 0.230 4.401 4.170 0.003 0.000 0.290 252 I C 0.789 176.848 176.117 -0.096 0.000 1.008 252 I CA -0.042 61.119 61.300 -0.232 0.000 1.226 252 I CB 1.583 39.211 38.000 -0.622 0.000 1.371 252 I HN 0.144 nan 8.210 nan 0.000 0.468 253 A N 5.406 128.201 122.820 -0.042 0.000 2.267 253 A HA 0.521 4.843 4.320 0.003 0.000 0.213 253 A C 1.226 178.819 177.584 0.016 0.000 1.192 253 A CA 0.132 52.207 52.037 0.062 0.000 0.851 253 A CB 0.021 19.069 19.000 0.079 0.000 0.881 253 A HN 0.681 nan 8.150 nan 0.000 0.494 254 A N -0.429 122.294 122.820 -0.162 0.000 2.466 254 A HA 0.423 4.744 4.320 0.003 0.000 0.238 254 A C 0.607 178.271 177.584 0.134 0.000 1.074 254 A CA 0.330 52.254 52.037 -0.189 0.000 0.774 254 A CB 0.190 18.762 19.000 -0.714 0.000 1.015 254 A HN 0.486 nan 8.150 nan 0.000 0.498 255 Q N -0.629 119.308 119.800 0.228 0.000 2.210 255 Q HA 0.231 4.572 4.340 0.003 0.000 0.252 255 Q C -0.159 176.047 176.000 0.344 0.000 0.811 255 Q CA 0.205 56.177 55.803 0.281 0.000 0.953 255 Q CB 1.117 29.852 28.738 -0.005 0.000 1.136 255 Q HN 0.843 nan 8.270 nan 0.000 0.491 256 E N 0.910 121.197 120.200 0.144 0.000 2.321 256 E HA 0.297 4.648 4.350 0.003 0.000 0.278 256 E C -1.667 174.673 176.600 -0.434 0.000 0.902 256 E CA -0.361 55.920 56.400 -0.198 0.000 0.758 256 E CB 1.242 30.912 29.700 -0.050 0.000 1.213 256 E HN 0.056 nan 8.360 nan 0.000 0.426 257 N N 4.180 122.405 118.700 -0.791 0.000 2.732 257 N HA 0.084 4.825 4.740 0.003 0.000 0.247 257 N C -1.504 173.833 175.510 -0.289 0.000 1.305 257 N CA -0.092 52.816 53.050 -0.237 0.000 0.762 257 N CB 0.340 38.649 38.487 -0.297 0.000 1.361 257 N HN 0.526 nan 8.380 nan 0.000 0.545 258 N N 2.012 120.493 118.700 -0.365 0.000 2.646 258 N HA 0.102 4.844 4.740 0.003 0.000 0.296 258 N C -0.336 174.714 175.510 -0.767 0.000 1.886 258 N CA -0.265 52.480 53.050 -0.509 0.000 0.855 258 N CB 0.394 38.683 38.487 -0.329 0.000 1.336 258 N HN 0.360 nan 8.380 nan 0.000 0.496 259 G N 1.568 109.823 108.800 -0.909 0.000 2.398 259 G HA2 0.246 4.207 3.960 0.003 0.000 0.246 259 G HA3 0.246 4.207 3.960 0.003 0.000 0.246 259 G C -1.575 173.181 174.900 -0.241 0.000 1.289 259 G CA -0.867 43.872 45.100 -0.602 0.000 0.869 259 G HN 0.216 nan 8.290 nan 0.000 0.543 260 P HA 0.055 nan 4.420 nan 0.000 0.249 260 P C 1.125 178.425 177.300 -0.001 0.000 1.241 260 P CA 0.165 63.214 63.100 -0.085 0.000 0.781 260 P CB 0.321 31.976 31.700 -0.075 0.000 1.088 261 R N -0.328 120.217 120.500 0.074 0.000 2.210 261 R HA -0.020 4.321 4.340 0.003 0.000 0.203 261 R C 1.144 177.585 176.300 0.236 0.000 1.010 261 R CA 1.005 57.185 56.100 0.133 0.000 1.008 261 R CB 0.063 30.441 30.300 0.129 0.000 0.923 261 R HN 0.224 nan 8.270 nan 0.000 0.469 262 Y N -6.008 114.284 120.300 -0.012 0.000 2.861 262 Y HA 0.305 4.856 4.550 0.003 0.000 0.284 262 Y C 0.356 176.255 175.900 -0.000 0.000 1.006 262 Y CA -1.353 56.749 58.100 0.005 0.000 1.245 262 Y CB -0.622 37.853 38.460 0.024 0.000 1.415 262 Y HN -0.128 nan 8.280 nan 0.000 0.586 263 c N 2.813 121.198 118.600 -0.360 0.000 3.038 263 c HA 0.218 4.790 4.570 0.003 0.000 0.279 263 c C 0.893 174.871 174.090 -0.186 0.000 1.276 263 c CA -0.016 56.082 56.329 -0.385 0.000 1.697 263 c CB -1.693 40.549 42.510 -0.446 0.000 2.032 263 c HN 0.617 nan 8.230 nan 0.000 0.636 264 N N 1.052 119.685 118.700 -0.112 0.000 2.454 264 N HA -0.020 4.721 4.740 0.003 0.000 0.254 264 N C 0.240 175.719 175.510 -0.053 0.000 1.228 264 N CA 0.223 53.231 53.050 -0.070 0.000 0.900 264 N CB 0.792 39.255 38.487 -0.040 0.000 1.089 264 N HN 0.354 nan 8.380 nan 0.000 0.449 265 K N 0.070 120.444 120.400 -0.044 0.000 2.525 265 K HA 0.050 4.371 4.320 0.003 0.000 0.192 265 K C -0.575 176.015 176.600 -0.016 0.000 1.029 265 K CA 0.448 56.716 56.287 -0.032 0.000 1.029 265 K CB 0.185 32.666 32.500 -0.032 0.000 0.814 265 K HN 0.612 nan 8.250 nan 0.000 0.503 266 D N 0.435 120.827 120.400 -0.012 0.000 2.619 266 D HA 0.133 4.774 4.640 0.003 0.000 0.241 266 D C 0.075 176.378 176.300 0.003 0.000 1.087 266 D CA -0.339 53.659 54.000 -0.003 0.000 0.851 266 D CB 1.739 42.538 40.800 -0.003 0.000 1.474 266 D HN -0.026 nan 8.370 nan 0.000 0.478 267 E N 0.631 120.836 120.200 0.010 0.000 3.556 267 E HA -0.341 4.010 4.350 0.003 0.000 0.346 267 E C 0.648 177.262 176.600 0.022 0.000 1.552 267 E CA 1.502 57.913 56.400 0.017 0.000 1.969 267 E CB -0.709 29.001 29.700 0.018 0.000 1.833 267 E HN 0.535 nan 8.360 nan 0.000 0.447 268 S N 0.200 115.920 115.700 0.033 0.000 3.908 268 S HA -0.421 4.051 4.470 0.003 0.000 0.571 268 S C 0.893 175.532 174.600 0.066 0.000 2.185 268 S CA 2.161 60.393 58.200 0.053 0.000 4.153 268 S CB -0.799 62.430 63.200 0.049 0.000 0.611 268 S HN 0.611 nan 8.310 nan 0.000 0.771 269 K N -0.218 120.227 120.400 0.075 0.000 3.507 269 K HA -0.423 3.899 4.320 0.003 0.000 0.306 269 K C 1.015 177.725 176.600 0.183 0.000 1.228 269 K CA 1.625 57.957 56.287 0.075 0.000 1.016 269 K CB -0.686 31.820 32.500 0.010 0.000 1.305 269 K HN 0.462 nan 8.250 nan 0.000 0.417 270 R N -0.844 119.744 120.500 0.146 0.000 1.266 270 R HA -0.319 4.023 4.340 0.003 0.000 0.032 270 R C 0.885 177.242 176.300 0.094 0.000 0.958 270 R CA 2.714 58.885 56.100 0.118 0.000 1.756 270 R CB -1.344 29.034 30.300 0.130 0.000 0.325 270 R HN 0.482 nan 8.270 nan 0.000 0.654 271 N N -3.130 115.638 118.700 0.114 0.000 3.379 271 N HA 0.289 5.030 4.740 0.003 0.000 0.197 271 N C 0.357 175.918 175.510 0.086 0.000 1.350 271 N CA 0.775 53.874 53.050 0.082 0.000 1.140 271 N CB 0.052 38.577 38.487 0.063 0.000 1.164 271 N HN 0.271 nan 8.380 nan 0.000 0.627 272 S N -1.200 114.559 115.700 0.099 0.000 3.881 272 S HA 0.446 4.917 4.470 0.003 0.000 0.189 272 S C 0.175 174.846 174.600 0.119 0.000 1.135 272 S CA 0.986 59.237 58.200 0.085 0.000 1.435 272 S CB 0.054 63.278 63.200 0.041 0.000 1.506 272 S HN 0.230 nan 8.310 nan 0.000 0.814 273 M N 0.262 119.909 119.600 0.079 0.000 3.007 273 M HA -0.094 4.388 4.480 0.003 0.000 0.210 273 M C -0.225 176.194 176.300 0.199 0.000 0.585 273 M CA 1.080 56.438 55.300 0.096 0.000 0.804 273 M CB -2.305 30.471 32.600 0.294 0.000 2.870 273 M HN 1.152 nan 8.290 nan 0.000 0.297 274 F N -1.226 118.815 119.950 0.153 0.000 1.533 274 F HA -0.084 4.445 4.527 0.003 0.000 0.181 274 F C -0.389 175.604 175.800 0.321 0.000 0.320 274 F CA -0.285 57.851 58.000 0.227 0.000 0.497 274 F CB -1.876 37.286 39.000 0.269 0.000 0.740 274 F HN 0.268 nan 8.300 nan 0.000 0.637 275 c N 6.198 125.049 118.600 0.418 0.000 2.456 275 c HA 0.968 5.540 4.570 0.003 0.000 0.325 275 c C -0.074 174.125 174.090 0.182 0.000 1.217 275 c CA -0.218 56.193 56.329 0.137 0.000 1.687 275 c CB 0.392 42.851 42.510 -0.085 0.000 2.270 275 c HN 1.015 nan 8.230 nan 0.000 0.499 276 F N 0.610 120.565 119.950 0.008 0.000 2.773 276 F HA 0.862 5.391 4.527 0.002 0.000 0.314 276 F C -0.905 174.874 175.800 -0.035 0.000 1.160 276 F CA -1.195 56.771 58.000 -0.058 0.000 0.920 276 F CB 1.238 40.174 39.000 -0.107 0.000 1.323 276 F HN 0.703 nan 8.300 nan 0.000 0.457 277 R N 0.185 120.747 120.500 0.103 0.000 2.634 277 R HA 0.613 4.955 4.340 0.003 0.000 0.263 277 R C -3.607 172.704 176.300 0.017 0.000 1.060 277 R CA -1.925 54.183 56.100 0.013 0.000 0.898 277 R CB 2.037 32.310 30.300 -0.046 0.000 1.253 277 R HN 0.388 nan 8.270 nan 0.000 0.461 278 P HA 0.312 nan 4.420 nan 0.000 0.275 278 P C -1.106 176.273 177.300 0.132 0.000 1.227 278 P CA -0.144 62.958 63.100 0.003 0.000 0.781 278 P CB 1.517 33.224 31.700 0.012 0.000 0.906 279 A N 2.519 125.416 122.820 0.128 0.000 2.609 279 A HA 0.593 4.915 4.320 0.003 0.000 0.291 279 A C -1.155 176.413 177.584 -0.026 0.000 1.096 279 A CA -0.734 51.387 52.037 0.141 0.000 0.684 279 A CB 1.439 20.511 19.000 0.119 0.000 1.282 279 A HN 0.389 nan 8.150 nan 0.000 0.412 280 K N 1.545 121.836 120.400 -0.180 0.000 2.414 280 K HA 0.349 4.670 4.320 0.003 0.000 0.251 280 K C -1.583 174.957 176.600 -0.100 0.000 1.037 280 K CA -0.243 55.935 56.287 -0.181 0.000 0.980 280 K CB 1.349 33.596 32.500 -0.422 0.000 1.280 280 K HN 0.738 nan 8.250 nan 0.000 0.451 281 D N 2.223 122.547 120.400 -0.127 0.000 2.185 281 D HA 0.108 4.749 4.640 0.003 0.000 0.247 281 D C 1.152 177.331 176.300 -0.201 0.000 1.027 281 D CA -0.655 53.130 54.000 -0.358 0.000 0.861 281 D CB 1.122 41.337 40.800 -0.975 0.000 1.202 281 D HN 0.283 nan 8.370 nan 0.000 0.453 282 I N 3.004 123.568 120.570 -0.009 0.000 2.227 282 I HA -0.332 3.840 4.170 0.003 0.000 0.250 282 I C 1.987 177.943 176.117 -0.269 0.000 1.087 282 I CA 2.356 63.538 61.300 -0.198 0.000 1.352 282 I CB -0.383 37.465 38.000 -0.253 0.000 1.043 282 I HN 0.598 nan 8.210 nan 0.000 0.425 283 S N -0.715 114.774 115.700 -0.352 0.000 2.453 283 S HA -0.108 4.363 4.470 0.003 0.000 0.231 283 S C 1.940 176.328 174.600 -0.354 0.000 1.005 283 S CA 0.845 58.848 58.200 -0.329 0.000 0.949 283 S CB -1.225 61.792 63.200 -0.305 0.000 0.774 283 S HN 0.558 nan 8.310 nan 0.000 0.510 284 F N 2.977 122.703 119.950 -0.375 0.000 2.811 284 F HA 0.061 4.590 4.527 0.002 0.000 0.301 284 F C 2.633 178.209 175.800 -0.374 0.000 1.151 284 F CA -0.068 57.618 58.000 -0.523 0.000 1.412 284 F CB -0.355 38.553 39.000 -0.154 0.000 1.113 284 F HN 0.388 nan 8.300 nan 0.000 0.579 285 Q N 0.502 120.225 119.800 -0.129 0.000 2.197 285 Q HA -0.223 4.119 4.340 0.003 0.000 0.207 285 Q C 1.014 177.070 176.000 0.094 0.000 0.984 285 Q CA 1.605 57.366 55.803 -0.070 0.000 0.869 285 Q CB -0.479 28.201 28.738 -0.096 0.000 0.906 285 Q HN 0.355 nan 8.270 nan 0.000 0.426 286 N N -0.665 118.065 118.700 0.050 0.000 2.336 286 N HA 0.041 4.783 4.740 0.003 0.000 0.189 286 N C -0.541 175.176 175.510 0.346 0.000 1.113 286 N CA 0.225 53.394 53.050 0.199 0.000 0.858 286 N CB 0.270 38.827 38.487 0.118 0.000 0.970 286 N HN 0.199 nan 8.380 nan 0.000 0.471 287 Y N 1.094 121.504 120.300 0.183 0.000 2.307 287 Y HA 0.319 4.871 4.550 0.003 0.000 0.324 287 Y C 0.827 176.806 175.900 0.131 0.000 1.238 287 Y CA -0.882 57.303 58.100 0.142 0.000 1.280 287 Y CB 0.689 39.219 38.460 0.117 0.000 1.248 287 Y HN -0.299 nan 8.280 nan 0.000 0.508 288 T N 2.594 117.297 114.554 0.249 0.000 2.928 288 T HA 0.201 4.552 4.350 0.003 0.000 0.296 288 T C -1.495 173.217 174.700 0.021 0.000 1.000 288 T CA -0.640 61.471 62.100 0.018 0.000 0.989 288 T CB 0.616 69.375 68.868 -0.181 0.000 1.005 288 T HN 0.365 nan 8.240 nan 0.000 0.442 289 Y N 4.175 124.406 120.300 -0.116 0.000 2.404 289 Y HA 0.554 5.106 4.550 0.002 0.000 0.344 289 Y C -0.722 175.115 175.900 -0.105 0.000 0.995 289 Y CA -0.880 57.180 58.100 -0.067 0.000 1.201 289 Y CB 0.244 38.681 38.460 -0.039 0.000 1.151 289 Y HN 0.501 nan 8.280 nan 0.000 0.517 290 L N 6.624 127.643 121.223 -0.341 0.000 2.305 290 L HA 0.448 4.790 4.340 0.003 0.000 0.284 290 L C 0.246 176.947 176.870 -0.282 0.000 1.013 290 L CA -0.836 53.854 54.840 -0.250 0.000 0.819 290 L CB 1.486 43.426 42.059 -0.198 0.000 1.227 290 L HN 0.640 nan 8.230 nan 0.000 0.417 291 S N 2.448 118.059 115.700 -0.149 0.000 2.655 291 S HA 0.163 4.635 4.470 0.003 0.000 0.265 291 S C 1.089 175.631 174.600 -0.097 0.000 1.240 291 S CA -0.499 57.630 58.200 -0.117 0.000 0.986 291 S CB 1.018 64.189 63.200 -0.049 0.000 0.985 291 S HN 0.807 nan 8.310 nan 0.000 0.562 292 K N 0.554 120.897 120.400 -0.095 0.000 2.442 292 K HA -0.092 4.230 4.320 0.003 0.000 0.198 292 K C 0.212 176.783 176.600 -0.049 0.000 1.044 292 K CA 1.424 57.667 56.287 -0.074 0.000 0.948 292 K CB -0.475 31.964 32.500 -0.101 0.000 0.762 292 K HN 0.505 nan 8.250 nan 0.000 0.472 293 N N 0.805 119.476 118.700 -0.049 0.000 2.205 293 N HA 0.062 4.804 4.740 0.003 0.000 0.201 293 N C -0.580 174.930 175.510 0.001 0.000 1.128 293 N CA -0.091 52.943 53.050 -0.026 0.000 0.867 293 N CB 0.617 39.077 38.487 -0.045 0.000 0.996 293 N HN -0.086 nan 8.380 nan 0.000 0.503 294 V N 2.796 122.707 119.914 -0.005 0.000 2.555 294 V HA -0.077 4.045 4.120 0.003 0.000 0.299 294 V C 0.879 177.026 176.094 0.089 0.000 1.012 294 V CA -0.208 62.105 62.300 0.022 0.000 1.180 294 V CB -0.647 31.143 31.823 -0.055 0.000 0.887 294 V HN 0.072 nan 8.190 nan 0.000 0.476 295 V N 3.255 123.255 119.914 0.144 0.000 2.686 295 V HA 0.248 4.370 4.120 0.003 0.000 0.295 295 V C 1.363 177.594 176.094 0.228 0.000 1.055 295 V CA -0.158 62.239 62.300 0.162 0.000 1.050 295 V CB 1.123 33.033 31.823 0.145 0.000 0.984 295 V HN 0.870 nan 8.190 nan 0.000 0.482 296 D N 2.656 123.160 120.400 0.173 0.000 2.351 296 D HA -0.200 4.441 4.640 0.003 0.000 0.216 296 D C 0.978 177.310 176.300 0.054 0.000 0.968 296 D CA 1.588 55.677 54.000 0.147 0.000 0.899 296 D CB -0.655 40.247 40.800 0.171 0.000 0.907 296 D HN 0.952 nan 8.370 nan 0.000 0.514 297 N N -0.433 118.300 118.700 0.053 0.000 2.389 297 N HA 0.057 4.799 4.740 0.003 0.000 0.260 297 N C 1.502 176.974 175.510 -0.063 0.000 1.191 297 N CA -0.884 52.135 53.050 -0.050 0.000 0.885 297 N CB -0.327 38.152 38.487 -0.013 0.000 1.162 297 N HN 0.289 nan 8.380 nan 0.000 0.512 298 W N 1.936 123.263 121.300 0.045 0.000 2.374 298 W HA -0.094 4.568 4.660 0.003 0.000 0.288 298 W C 0.879 177.441 176.519 0.073 0.000 1.218 298 W CA 0.814 58.198 57.345 0.065 0.000 1.245 298 W CB -0.467 29.043 29.460 0.084 0.000 1.126 298 W HN 0.206 nan 8.180 nan 0.000 0.545 299 E N 1.059 120.667 120.200 -0.986 0.000 2.515 299 E HA -0.135 4.216 4.350 0.003 0.000 0.201 299 E C 1.449 177.885 176.600 -0.274 0.000 1.071 299 E CA 0.796 56.720 56.400 -0.793 0.000 0.880 299 E CB -0.312 28.723 29.700 -1.108 0.000 0.828 299 E HN 0.295 nan 8.360 nan 0.000 0.540 300 K N 0.589 120.883 120.400 -0.177 0.000 2.387 300 K HA 0.082 4.403 4.320 0.003 0.000 0.197 300 K C 1.971 178.541 176.600 -0.050 0.000 1.127 300 K CA 0.990 57.217 56.287 -0.099 0.000 0.950 300 K CB 1.064 33.510 32.500 -0.091 0.000 1.017 300 K HN 0.192 nan 8.250 nan 0.000 0.519 301 V N -2.231 117.685 119.914 0.004 0.000 3.605 301 V HA 0.309 4.431 4.120 0.003 0.000 0.284 301 V C 0.491 176.612 176.094 0.046 0.000 1.386 301 V CA -0.396 61.916 62.300 0.019 0.000 1.053 301 V CB -0.042 31.808 31.823 0.045 0.000 0.857 301 V HN -0.045 nan 8.190 nan 0.000 0.436 302 c N 1.196 119.871 118.600 0.126 0.000 2.614 302 c HA 0.712 5.283 4.570 0.003 0.000 0.320 302 c C -2.576 171.606 174.090 0.153 0.000 1.200 302 c CA -1.237 55.200 56.329 0.180 0.000 1.700 302 c CB 1.670 44.389 42.510 0.349 0.000 2.275 302 c HN 0.331 nan 8.230 nan 0.000 0.492 303 P HA 0.250 nan 4.420 nan 0.000 0.268 303 P C 0.087 177.553 177.300 0.277 0.000 1.205 303 P CA 0.256 63.454 63.100 0.164 0.000 0.771 303 P CB 0.757 32.594 31.700 0.230 0.000 0.858 304 R N 2.066 122.667 120.500 0.168 0.000 4.480 304 R HA 0.221 4.563 4.340 0.003 0.000 0.131 304 R C -0.168 176.094 176.300 -0.064 0.000 1.015 304 R CA -0.031 56.011 56.100 -0.097 0.000 0.941 304 R CB 0.372 30.593 30.300 -0.131 0.000 1.426 304 R HN 0.231 nan 8.270 nan 0.000 0.435 305 K N 1.728 122.141 120.400 0.022 0.000 2.098 305 K HA 0.267 4.589 4.320 0.003 0.000 0.261 305 K C -0.760 175.933 176.600 0.155 0.000 0.987 305 K CA -0.664 55.660 56.287 0.063 0.000 0.916 305 K CB 0.922 33.445 32.500 0.037 0.000 1.039 305 K HN 0.224 nan 8.250 nan 0.000 0.455 306 N N 1.928 120.715 118.700 0.145 0.000 2.525 306 N HA 0.105 4.846 4.740 0.003 0.000 0.271 306 N C -0.329 175.258 175.510 0.129 0.000 1.194 306 N CA -0.069 53.073 53.050 0.154 0.000 0.964 306 N CB 0.657 39.229 38.487 0.141 0.000 1.126 306 N HN 0.300 nan 8.380 nan 0.000 0.452 307 L N 1.792 123.071 121.223 0.094 0.000 2.302 307 L HA 0.181 4.523 4.340 0.003 0.000 0.285 307 L C 1.100 177.998 176.870 0.048 0.000 1.090 307 L CA -0.451 54.429 54.840 0.066 0.000 0.866 307 L CB 0.108 42.174 42.059 0.010 0.000 1.244 307 L HN 0.384 nan 8.230 nan 0.000 0.435 308 Q N 4.576 124.421 119.800 0.075 0.000 2.300 308 Q HA -0.047 4.295 4.340 0.003 0.000 0.280 308 Q C 0.121 176.159 176.000 0.064 0.000 1.033 308 Q CA 0.079 55.926 55.803 0.073 0.000 0.903 308 Q CB 0.487 29.268 28.738 0.072 0.000 1.195 308 Q HN 0.678 nan 8.270 nan 0.000 0.386 309 N N 0.228 118.969 118.700 0.068 0.000 2.800 309 N HA -0.194 4.548 4.740 0.003 0.000 0.250 309 N C -1.422 174.118 175.510 0.049 0.000 1.078 309 N CA 1.261 54.349 53.050 0.065 0.000 0.804 309 N CB -1.421 37.099 38.487 0.054 0.000 1.135 309 N HN 0.680 nan 8.380 nan 0.000 0.565 310 A N 0.113 122.952 122.820 0.031 0.000 2.386 310 A HA 0.700 5.022 4.320 0.003 0.000 0.311 310 A C -0.165 177.360 177.584 -0.097 0.000 1.068 310 A CA -0.592 51.418 52.037 -0.045 0.000 0.743 310 A CB 2.030 20.986 19.000 -0.073 0.000 1.258 310 A HN 0.115 nan 8.150 nan 0.000 0.429 311 K N 2.476 122.766 120.400 -0.183 0.000 2.463 311 K HA 0.485 4.807 4.320 0.003 0.000 0.255 311 K C -1.325 175.133 176.600 -0.238 0.000 0.942 311 K CA -0.433 55.701 56.287 -0.256 0.000 0.814 311 K CB 0.895 33.131 32.500 -0.440 0.000 1.122 311 K HN 0.664 nan 8.250 nan 0.000 0.425 312 F N 1.284 121.169 119.950 -0.108 0.000 2.595 312 F HA 0.189 4.718 4.527 0.004 0.000 0.359 312 F C 1.448 177.063 175.800 -0.308 0.000 1.147 312 F CA 0.662 58.561 58.000 -0.169 0.000 1.341 312 F CB 0.867 39.892 39.000 0.042 0.000 1.104 312 F HN 0.637 nan 8.300 nan 0.000 0.603 313 G N 2.079 110.809 108.800 -0.115 0.000 2.721 313 G HA2 0.654 4.615 3.960 0.003 0.000 0.296 313 G HA3 0.654 4.615 3.960 0.003 0.000 0.296 313 G C -1.959 172.814 174.900 -0.211 0.000 1.383 313 G CA -1.024 43.939 45.100 -0.229 0.000 0.788 313 G HN 0.493 nan 8.290 nan 0.000 0.500 314 L N 0.533 121.648 121.223 -0.180 0.000 2.322 314 L HA 0.403 4.745 4.340 0.003 0.000 0.281 314 L C -0.362 176.505 176.870 -0.006 0.000 1.014 314 L CA -0.750 54.030 54.840 -0.100 0.000 0.815 314 L CB 2.271 44.256 42.059 -0.124 0.000 1.247 314 L HN 0.592 nan 8.230 nan 0.000 0.421 315 W N 5.564 126.783 121.300 -0.134 0.000 2.605 315 W HA 0.378 5.039 4.660 0.001 0.000 0.327 315 W C -1.508 174.981 176.519 -0.051 0.000 1.332 315 W CA -0.197 57.107 57.345 -0.068 0.000 1.403 315 W CB 0.949 30.411 29.460 0.003 0.000 1.452 315 W HN 0.189 nan 8.180 nan 0.000 0.503 316 V N 7.319 127.022 119.914 -0.352 0.000 2.443 316 V HA 0.102 4.224 4.120 0.003 0.000 0.293 316 V C -0.110 175.733 176.094 -0.419 0.000 1.021 316 V CA -0.541 61.582 62.300 -0.295 0.000 0.848 316 V CB 1.499 33.208 31.823 -0.190 0.000 0.998 316 V HN 0.531 nan 8.190 nan 0.000 0.424 317 D N 4.087 124.284 120.400 -0.338 0.000 2.835 317 D HA -0.159 4.482 4.640 0.003 0.000 0.230 317 D C 1.204 177.278 176.300 -0.377 0.000 1.130 317 D CA 1.838 55.677 54.000 -0.269 0.000 0.738 317 D CB -1.131 39.551 40.800 -0.197 0.000 1.090 317 D HN 1.501 nan 8.370 nan 0.000 0.433 318 G N 0.111 108.520 108.800 -0.653 0.000 2.147 318 G HA2 -0.332 3.630 3.960 0.003 0.000 0.244 318 G HA3 -0.332 3.630 3.960 0.003 0.000 0.244 318 G C -0.025 174.166 174.900 -1.182 0.000 1.005 318 G CA 0.347 45.055 45.100 -0.654 0.000 0.713 318 G HN 0.665 nan 8.290 nan 0.000 0.515 319 N N -1.089 116.644 118.700 -1.613 0.000 2.324 319 N HA 0.323 5.065 4.740 0.003 0.000 0.285 319 N C -0.710 174.410 175.510 -0.650 0.000 1.076 319 N CA -0.297 52.237 53.050 -0.860 0.000 0.864 319 N CB 1.729 39.954 38.487 -0.437 0.000 1.632 319 N HN 0.178 nan 8.380 nan 0.000 0.478 320 c N 3.785 122.294 118.600 -0.152 0.000 2.416 320 c HA 0.246 4.818 4.570 0.003 0.000 0.355 320 c C 0.511 174.531 174.090 -0.117 0.000 1.211 320 c CA -0.276 56.043 56.329 -0.016 0.000 1.699 320 c CB -1.640 40.895 42.510 0.040 0.000 2.310 320 c HN 0.707 nan 8.230 nan 0.000 0.539 321 E N 4.317 124.427 120.200 -0.151 0.000 2.239 321 E HA 0.422 4.773 4.350 0.003 0.000 0.261 321 E C -0.688 175.800 176.600 -0.186 0.000 1.016 321 E CA -0.831 55.472 56.400 -0.162 0.000 0.882 321 E CB 0.781 30.381 29.700 -0.167 0.000 1.190 321 E HN 0.508 nan 8.360 nan 0.000 0.415 322 D N 0.769 121.055 120.400 -0.191 0.000 2.400 322 D HA 0.066 4.708 4.640 0.003 0.000 0.238 322 D C 0.354 176.495 176.300 -0.265 0.000 1.157 322 D CA -0.049 53.816 54.000 -0.225 0.000 0.889 322 D CB 0.603 41.289 40.800 -0.190 0.000 1.199 322 D HN 0.332 nan 8.370 nan 0.000 0.436 323 I N 3.160 123.522 120.570 -0.347 0.000 2.587 323 I HA -0.034 4.138 4.170 0.003 0.000 0.284 323 I C -1.133 174.804 176.117 -0.299 0.000 1.134 323 I CA -1.239 59.812 61.300 -0.416 0.000 1.410 323 I CB 0.075 37.617 38.000 -0.763 0.000 1.392 323 I HN 0.141 nan 8.210 nan 0.000 0.545 324 P HA -0.127 nan 4.420 nan 0.000 0.215 324 P C 0.033 177.048 177.300 -0.475 0.000 1.157 324 P CA 1.692 64.511 63.100 -0.467 0.000 0.874 324 P CB 0.155 31.453 31.700 -0.671 0.000 0.790 325 H N -1.277 117.780 119.070 -0.022 0.000 2.792 325 H HA 0.401 4.958 4.556 0.003 0.000 0.298 325 H C -0.184 175.209 175.328 0.108 0.000 1.042 325 H CA -0.885 55.188 56.048 0.041 0.000 1.300 325 H CB 1.123 30.919 29.762 0.057 0.000 1.431 325 H HN -0.101 nan 8.280 nan 0.000 0.496 326 V N 0.956 120.998 119.914 0.213 0.000 3.046 326 V HA 0.578 4.700 4.120 0.003 0.000 0.316 326 V C -0.182 176.054 176.094 0.237 0.000 1.104 326 V CA -1.034 61.435 62.300 0.283 0.000 1.006 326 V CB 2.838 34.804 31.823 0.239 0.000 1.058 326 V HN 0.564 nan 8.190 nan 0.000 0.440 327 N N 1.771 120.631 118.700 0.267 0.000 2.342 327 N HA 0.406 5.148 4.740 0.003 0.000 0.293 327 N C -1.148 174.328 175.510 -0.056 0.000 1.026 327 N CA -0.360 52.718 53.050 0.046 0.000 0.857 327 N CB 2.372 40.892 38.487 0.055 0.000 1.256 327 N HN 1.012 nan 8.380 nan 0.000 0.484 328 E N 1.756 121.812 120.200 -0.240 0.000 2.179 328 E HA 0.529 4.881 4.350 0.003 0.000 0.275 328 E C -1.311 175.047 176.600 -0.404 0.000 0.945 328 E CA -0.504 55.805 56.400 -0.151 0.000 0.792 328 E CB 1.022 30.724 29.700 0.005 0.000 1.125 328 E HN 0.253 nan 8.360 nan 0.000 0.397 329 F N 2.162 122.171 119.950 0.099 0.000 2.577 329 F HA 0.467 4.995 4.527 0.002 0.000 0.318 329 F C -2.206 173.645 175.800 0.085 0.000 1.065 329 F CA -2.700 55.344 58.000 0.074 0.000 0.929 329 F CB 2.071 41.108 39.000 0.062 0.000 1.237 329 F HN 0.374 nan 8.300 nan 0.000 0.468 330 P HA 0.419 nan 4.420 nan 0.000 0.280 330 P C -1.433 175.976 177.300 0.183 0.000 1.244 330 P CA -0.289 62.917 63.100 0.177 0.000 0.784 330 P CB 1.485 33.256 31.700 0.118 0.000 0.913 331 A N 3.788 126.728 122.820 0.199 0.000 2.476 331 A HA 0.289 4.610 4.320 0.003 0.000 0.280 331 A C 0.948 178.644 177.584 0.186 0.000 1.081 331 A CA -0.603 51.523 52.037 0.149 0.000 0.753 331 A CB 0.381 19.462 19.000 0.135 0.000 1.248 331 A HN 0.560 nan 8.150 nan 0.000 0.424 332 I N 0.783 121.414 120.570 0.102 0.000 2.315 332 I HA -0.195 3.977 4.170 0.003 0.000 0.251 332 I C 0.481 176.685 176.117 0.145 0.000 1.125 332 I CA 2.297 63.662 61.300 0.108 0.000 1.392 332 I CB 0.104 38.143 38.000 0.065 0.000 1.065 332 I HN 0.867 nan 8.210 nan 0.000 0.424 333 D N -2.604 117.822 120.400 0.043 0.000 2.639 333 D HA 0.075 4.717 4.640 0.003 0.000 0.271 333 D C 0.377 176.347 176.300 -0.550 0.000 1.254 333 D CA -0.679 53.291 54.000 -0.050 0.000 0.810 333 D CB 0.617 41.441 40.800 0.041 0.000 1.351 333 D HN -0.160 nan 8.370 nan 0.000 0.427 334 L N 0.290 121.127 121.223 -0.642 0.000 2.051 334 L HA -0.060 4.281 4.340 0.003 0.000 0.214 334 L C 1.851 178.562 176.870 -0.265 0.000 1.076 334 L CA 1.850 56.310 54.840 -0.633 0.000 0.758 334 L CB -1.043 40.922 42.059 -0.157 0.000 0.890 334 L HN 0.588 nan 8.230 nan 0.000 0.433 335 F N 0.672 120.480 119.950 -0.237 0.000 2.087 335 F HA -0.255 4.273 4.527 0.002 0.000 0.299 335 F C 2.408 178.101 175.800 -0.178 0.000 1.100 335 F CA 2.191 60.089 58.000 -0.169 0.000 1.226 335 F CB -0.408 38.515 39.000 -0.129 0.000 0.983 335 F HN 0.215 nan 8.300 nan 0.000 0.479 336 E N -0.500 119.540 120.200 -0.266 0.000 2.106 336 E HA -0.217 4.134 4.350 0.003 0.000 0.192 336 E C 2.553 178.983 176.600 -0.282 0.000 0.984 336 E CA 1.188 57.397 56.400 -0.318 0.000 0.806 336 E CB -1.387 28.217 29.700 -0.159 0.000 0.750 336 E HN 0.550 nan 8.360 nan 0.000 0.458 337 c N 1.892 120.314 118.600 -0.296 0.000 2.413 337 c HA -0.101 4.471 4.570 0.003 0.000 0.276 337 c C 2.531 176.538 174.090 -0.138 0.000 1.236 337 c CA 1.227 57.443 56.329 -0.188 0.000 1.735 337 c CB -1.156 41.203 42.510 -0.252 0.000 2.031 337 c HN 0.458 nan 8.230 nan 0.000 0.474 338 N N 0.146 118.749 118.700 -0.162 0.000 2.244 338 N HA -0.129 4.612 4.740 0.003 0.000 0.183 338 N C 1.823 177.246 175.510 -0.146 0.000 1.016 338 N CA 1.117 54.106 53.050 -0.103 0.000 0.866 338 N CB -0.305 38.139 38.487 -0.071 0.000 0.980 338 N HN 0.615 nan 8.380 nan 0.000 0.430 339 K N 0.515 120.739 120.400 -0.292 0.000 2.026 339 K HA -0.061 4.260 4.320 0.003 0.000 0.208 339 K C 2.212 178.727 176.600 -0.140 0.000 1.048 339 K CA 0.875 57.000 56.287 -0.271 0.000 0.929 339 K CB -0.060 32.176 32.500 -0.441 0.000 0.713 339 K HN 0.203 nan 8.250 nan 0.000 0.439 340 L N 0.511 121.616 121.223 -0.197 0.000 2.056 340 L HA -0.173 4.168 4.340 0.003 0.000 0.207 340 L C 2.347 179.095 176.870 -0.204 0.000 1.078 340 L CA 0.707 55.395 54.840 -0.254 0.000 0.749 340 L CB -0.407 41.425 42.059 -0.379 0.000 0.901 340 L HN -0.019 nan 8.230 nan 0.000 0.433 341 V N -0.191 119.658 119.914 -0.107 0.000 2.233 341 V HA -0.348 3.773 4.120 0.003 0.000 0.247 341 V C 2.275 178.336 176.094 -0.055 0.000 1.050 341 V CA 2.181 64.448 62.300 -0.056 0.000 1.010 341 V CB -0.679 31.148 31.823 0.006 0.000 0.637 341 V HN 0.355 nan 8.190 nan 0.000 0.444 342 F N 1.251 121.106 119.950 -0.159 0.000 2.115 342 F HA -0.281 4.248 4.527 0.002 0.000 0.300 342 F C 2.495 178.202 175.800 -0.156 0.000 1.092 342 F CA 2.413 60.319 58.000 -0.157 0.000 1.245 342 F CB -0.232 38.677 39.000 -0.150 0.000 0.995 342 F HN 0.291 nan 8.300 nan 0.000 0.481 343 E N -0.085 120.031 120.200 -0.140 0.000 2.268 343 E HA -0.151 4.200 4.350 0.003 0.000 0.195 343 E C 1.677 178.127 176.600 -0.251 0.000 0.995 343 E CA 1.004 57.270 56.400 -0.224 0.000 0.836 343 E CB -0.168 29.441 29.700 -0.151 0.000 0.763 343 E HN 0.567 nan 8.360 nan 0.000 0.491 344 L N 0.660 121.746 121.223 -0.227 0.000 2.766 344 L HA 0.161 4.502 4.340 0.003 0.000 0.242 344 L C 0.917 177.732 176.870 -0.092 0.000 1.136 344 L CA -0.311 54.418 54.840 -0.185 0.000 0.933 344 L CB 0.679 42.598 42.059 -0.233 0.000 1.241 344 L HN 0.040 nan 8.230 nan 0.000 0.522 345 S N 0.334 115.923 115.700 -0.185 0.000 2.634 345 S HA 0.526 4.997 4.470 0.003 0.000 0.261 345 S C 0.677 175.177 174.600 -0.166 0.000 1.271 345 S CA -0.363 57.720 58.200 -0.195 0.000 0.985 345 S CB 1.073 64.100 63.200 -0.289 0.000 0.968 345 S HN 0.143 nan 8.310 nan 0.000 0.568 346 A N 1.049 123.780 122.820 -0.149 0.000 2.591 346 A HA 0.388 4.710 4.320 0.003 0.000 0.244 346 A C 0.518 178.037 177.584 -0.109 0.000 1.031 346 A CA 0.460 52.446 52.037 -0.086 0.000 0.767 346 A CB -0.915 18.053 19.000 -0.053 0.000 0.942 346 A HN 1.212 nan 8.150 nan 0.000 0.514 347 S N 1.088 116.746 115.700 -0.069 0.000 2.538 347 S HA 0.542 5.013 4.470 0.003 0.000 0.288 347 S C -0.547 174.031 174.600 -0.036 0.000 1.108 347 S CA -0.740 57.410 58.200 -0.083 0.000 0.971 347 S CB 1.283 64.428 63.200 -0.092 0.000 1.041 347 S HN 0.565 nan 8.310 nan 0.000 0.483 348 D N 2.215 122.585 120.400 -0.051 0.000 2.440 348 D HA 0.174 4.815 4.640 0.003 0.000 0.216 348 D C 0.130 176.398 176.300 -0.054 0.000 1.150 348 D CA -0.008 53.978 54.000 -0.022 0.000 0.832 348 D CB 0.402 41.175 40.800 -0.044 0.000 0.992 348 D HN 0.520 nan 8.370 nan 0.000 0.502 349 Q N 2.407 122.144 119.800 -0.105 0.000 2.300 349 Q HA 0.121 4.463 4.340 0.003 0.000 0.280 349 Q C -2.373 173.383 176.000 -0.408 0.000 1.033 349 Q CA -1.242 54.436 55.803 -0.208 0.000 0.903 349 Q CB 0.744 29.387 28.738 -0.157 0.000 1.195 349 Q HN -0.003 nan 8.270 nan 0.000 0.386 350 P HA 0.010 nan 4.420 nan 0.000 0.267 350 P C -0.793 175.992 177.300 -0.859 0.000 1.205 350 P CA -0.139 62.146 63.100 -1.358 0.000 0.765 350 P CB 0.759 31.923 31.700 -0.893 0.000 0.828 351 K N 1.802 121.754 120.400 -0.746 0.000 2.968 351 K HA 0.133 4.455 4.320 0.003 0.000 0.249 351 K C 0.592 177.159 176.600 -0.055 0.000 1.062 351 K CA 0.308 56.522 56.287 -0.123 0.000 1.215 351 K CB -0.416 32.219 32.500 0.225 0.000 1.097 351 K HN 0.508 nan 8.250 nan 0.000 0.462 352 Q N -2.154 117.533 119.800 -0.189 0.000 2.648 352 Q HA 0.364 4.706 4.340 0.003 0.000 0.300 352 Q C -0.990 174.878 176.000 -0.220 0.000 0.954 352 Q CA -0.689 55.071 55.803 -0.072 0.000 0.757 352 Q CB 1.042 29.773 28.738 -0.012 0.000 1.482 352 Q HN 0.066 nan 8.270 nan 0.000 0.437 353 Y N -0.151 120.144 120.300 -0.008 0.000 2.204 353 Y HA 0.176 4.728 4.550 0.002 0.000 0.075 353 Y C -0.791 175.120 175.900 0.019 0.000 1.004 353 Y CA 0.121 58.229 58.100 0.014 0.000 1.749 353 Y CB 0.596 39.077 38.460 0.034 0.000 1.072 353 Y HN 0.698 nan 8.280 nan 0.000 0.184 354 E N 3.136 123.492 120.200 0.261 0.000 2.937 354 E HA -0.239 4.112 4.350 0.003 0.000 0.152 354 E C -0.297 176.328 176.600 0.041 0.000 1.769 354 E CA 0.626 57.101 56.400 0.125 0.000 0.688 354 E CB -0.634 29.121 29.700 0.092 0.000 1.091 354 E HN 0.417 nan 8.360 nan 0.000 0.362 355 Q N -0.184 119.595 119.800 -0.034 0.000 1.202 355 Q HA -0.307 4.034 4.340 0.003 0.000 0.374 355 Q C 0.300 176.090 176.000 -0.349 0.000 1.006 355 Q CA 1.528 57.153 55.803 -0.297 0.000 0.589 355 Q CB -0.901 27.761 28.738 -0.127 0.000 4.807 355 Q HN 0.838 nan 8.270 nan 0.000 0.528 356 H N 1.899 120.773 119.070 -0.326 0.000 3.212 356 H HA -0.077 4.481 4.556 0.003 0.000 0.217 356 H C -0.064 175.176 175.328 -0.147 0.000 0.748 356 H CA 0.433 56.338 56.048 -0.238 0.000 1.387 356 H CB -0.923 28.759 29.762 -0.134 0.000 1.482 356 H HN 0.218 nan 8.280 nan 0.000 0.480 357 L N 5.956 126.932 121.223 -0.412 0.000 2.562 357 L HA -0.044 4.297 4.340 0.003 0.000 0.271 357 L C 1.287 177.967 176.870 -0.316 0.000 1.167 357 L CA 0.194 54.888 54.840 -0.244 0.000 0.917 357 L CB 0.421 42.394 42.059 -0.143 0.000 1.187 357 L HN 0.654 nan 8.230 nan 0.000 0.482 358 T N -1.684 112.836 114.554 -0.058 0.000 2.899 358 T HA 0.141 4.492 4.350 0.003 0.000 0.284 358 T C 0.854 175.579 174.700 0.043 0.000 1.004 358 T CA -0.959 61.170 62.100 0.050 0.000 1.043 358 T CB 1.368 70.330 68.868 0.157 0.000 1.013 358 T HN 0.462 nan 8.240 nan 0.000 0.518 359 D N -0.168 120.272 120.400 0.067 0.000 2.190 359 D HA -0.126 4.516 4.640 0.003 0.000 0.200 359 D C 1.347 177.703 176.300 0.094 0.000 0.992 359 D CA 1.468 55.508 54.000 0.067 0.000 0.854 359 D CB -0.426 40.420 40.800 0.076 0.000 0.936 359 D HN 0.781 nan 8.370 nan 0.000 0.462 360 Y N 1.061 121.363 120.300 0.003 0.000 2.242 360 Y HA -0.098 4.453 4.550 0.003 0.000 0.291 360 Y C 1.920 177.793 175.900 -0.046 0.000 1.137 360 Y CA 1.423 59.511 58.100 -0.020 0.000 1.181 360 Y CB 0.047 38.486 38.460 -0.035 0.000 0.989 360 Y HN -0.111 nan 8.280 nan 0.000 0.527 361 E N -0.272 119.822 120.200 -0.176 0.000 2.479 361 E HA 0.024 4.375 4.350 0.003 0.000 0.193 361 E C 1.680 178.212 176.600 -0.114 0.000 1.049 361 E CA -0.014 56.218 56.400 -0.279 0.000 0.870 361 E CB 0.145 29.759 29.700 -0.143 0.000 0.944 361 E HN 0.403 nan 8.360 nan 0.000 0.492 362 K N -0.165 120.227 120.400 -0.013 0.000 2.228 362 K HA 0.027 4.349 4.320 0.003 0.000 0.202 362 K C 1.594 178.326 176.600 0.220 0.000 1.051 362 K CA 0.678 57.059 56.287 0.156 0.000 0.960 362 K CB 0.284 32.818 32.500 0.057 0.000 0.743 362 K HN 0.226 nan 8.250 nan 0.000 0.458 363 I N 0.707 121.312 120.570 0.058 0.000 2.585 363 I HA -0.153 4.018 4.170 0.003 0.000 0.254 363 I C 2.055 178.145 176.117 -0.045 0.000 1.129 363 I CA 0.693 62.038 61.300 0.074 0.000 1.455 363 I CB -0.038 37.987 38.000 0.041 0.000 1.111 363 I HN -0.014 nan 8.210 nan 0.000 0.433 364 K N 0.978 121.243 120.400 -0.224 0.000 2.173 364 K HA -0.239 4.082 4.320 0.003 0.000 0.207 364 K C 1.664 178.139 176.600 -0.207 0.000 1.046 364 K CA 1.654 57.774 56.287 -0.278 0.000 0.929 364 K CB -0.069 32.142 32.500 -0.482 0.000 0.720 364 K HN 0.381 nan 8.250 nan 0.000 0.453 365 E N -1.652 118.455 120.200 -0.155 0.000 2.478 365 E HA 0.011 4.362 4.350 0.003 0.000 0.194 365 E C 0.865 177.343 176.600 -0.204 0.000 1.045 365 E CA 0.379 56.672 56.400 -0.179 0.000 0.868 365 E CB 0.662 30.294 29.700 -0.114 0.000 0.885 365 E HN 0.516 nan 8.360 nan 0.000 0.505 366 G N 0.720 109.449 108.800 -0.117 0.000 2.201 366 G HA2 -0.239 3.722 3.960 0.003 0.000 0.212 366 G HA3 -0.239 3.722 3.960 0.003 0.000 0.212 366 G C 0.081 174.927 174.900 -0.090 0.000 0.994 366 G CA -0.494 44.548 45.100 -0.097 0.000 0.644 366 G HN 0.175 nan 8.290 nan 0.000 0.508 367 F N 0.884 120.868 119.950 0.057 0.000 2.553 367 F HA 0.458 4.987 4.527 0.003 0.000 0.356 367 F C 1.584 177.366 175.800 -0.031 0.000 1.142 367 F CA 1.198 59.200 58.000 0.005 0.000 1.322 367 F CB 1.063 40.081 39.000 0.030 0.000 1.126 367 F HN 0.105 nan 8.300 nan 0.000 0.599 368 K N 0.740 121.125 120.400 -0.026 0.000 2.511 368 K HA 0.195 4.516 4.320 0.003 0.000 0.206 368 K C -0.246 176.186 176.600 -0.280 0.000 1.333 368 K CA 0.033 56.016 56.287 -0.507 0.000 0.957 368 K CB 0.475 32.307 32.500 -1.114 0.000 1.172 368 K HN 0.626 nan 8.250 nan 0.000 0.547 369 N N 0.985 119.611 118.700 -0.123 0.000 2.229 369 N HA 0.135 4.877 4.740 0.003 0.000 0.298 369 N C -1.114 174.376 175.510 -0.034 0.000 1.114 369 N CA -0.297 52.720 53.050 -0.056 0.000 0.776 369 N CB 1.961 40.443 38.487 -0.009 0.000 1.501 369 N HN 0.017 nan 8.380 nan 0.000 0.474 370 K N 0.503 120.877 120.400 -0.044 0.000 2.537 370 K HA 0.352 4.674 4.320 0.003 0.000 0.206 370 K C -0.549 176.019 176.600 -0.053 0.000 1.041 370 K CA -0.412 55.826 56.287 -0.081 0.000 1.090 370 K CB -0.252 32.188 32.500 -0.100 0.000 0.833 370 K HN 0.492 nan 8.250 nan 0.000 0.493 371 N N 0.764 119.455 118.700 -0.014 0.000 4.349 371 N HA -0.192 4.550 4.740 0.003 0.000 0.331 371 N C 0.294 175.790 175.510 -0.023 0.000 1.863 371 N CA 1.413 54.454 53.050 -0.014 0.000 3.061 371 N CB -0.664 37.793 38.487 -0.051 0.000 0.322 371 N HN 0.620 nan 8.380 nan 0.000 0.864 372 A N -1.842 120.966 122.820 -0.020 0.000 3.930 372 A HA -0.159 4.162 4.320 0.003 0.000 0.267 372 A C 0.617 178.199 177.584 -0.004 0.000 0.971 372 A CA 2.611 54.639 52.037 -0.016 0.000 1.197 372 A CB -2.182 16.805 19.000 -0.022 0.000 1.073 372 A HN 2.389 nan 8.150 nan 0.000 0.871 373 S N -2.876 112.824 115.700 0.001 0.000 2.636 373 S HA 0.782 5.253 4.470 0.003 0.000 0.266 373 S C -0.488 174.119 174.600 0.012 0.000 1.147 373 S CA -0.302 57.904 58.200 0.010 0.000 0.815 373 S CB 0.897 64.103 63.200 0.009 0.000 1.119 373 S HN 0.772 nan 8.310 nan 0.000 0.470 374 M N 0.752 120.367 119.600 0.026 0.000 2.369 374 M HA 0.548 5.030 4.480 0.003 0.000 0.291 374 M C -0.780 175.567 176.300 0.078 0.000 1.178 374 M CA -0.668 54.658 55.300 0.044 0.000 0.996 374 M CB 0.765 33.421 32.600 0.093 0.000 1.472 374 M HN 0.604 nan 8.290 nan 0.000 0.496 375 I N 1.217 121.878 120.570 0.152 0.000 2.330 375 I HA 0.290 4.461 4.170 0.003 0.000 0.289 375 I C 0.051 176.261 176.117 0.154 0.000 1.001 375 I CA -0.464 60.925 61.300 0.149 0.000 1.193 375 I CB 0.697 38.793 38.000 0.160 0.000 1.345 375 I HN 0.584 nan 8.210 nan 0.000 0.461 376 K N 3.454 123.904 120.400 0.084 0.000 2.512 376 K HA 0.743 5.065 4.320 0.003 0.000 0.272 376 K C -0.300 176.328 176.600 0.047 0.000 1.033 376 K CA -0.784 55.530 56.287 0.046 0.000 1.096 376 K CB 1.464 33.986 32.500 0.037 0.000 1.498 376 K HN 0.509 nan 8.250 nan 0.000 0.629 377 S N -2.061 113.664 115.700 0.042 0.000 2.672 377 S HA 0.465 4.936 4.470 0.003 0.000 0.271 377 S C -0.491 174.149 174.600 0.067 0.000 1.171 377 S CA -0.203 58.039 58.200 0.071 0.000 0.817 377 S CB 1.572 64.825 63.200 0.089 0.000 1.150 377 S HN 0.653 nan 8.310 nan 0.000 0.478 378 A N 0.141 123.020 122.820 0.098 0.000 2.074 378 A HA 0.493 4.815 4.320 0.003 0.000 0.200 378 A C 0.009 177.696 177.584 0.171 0.000 1.335 378 A CA 0.237 52.338 52.037 0.106 0.000 0.922 378 A CB -0.003 19.054 19.000 0.096 0.000 0.972 378 A HN 0.554 nan 8.150 nan 0.000 0.475 379 F N 0.955 120.919 119.950 0.023 0.000 2.366 379 F HA 0.492 5.020 4.527 0.003 0.000 0.328 379 F C 0.525 176.358 175.800 0.055 0.000 1.180 379 F CA -1.146 56.871 58.000 0.028 0.000 1.232 379 F CB 1.026 40.035 39.000 0.015 0.000 1.513 379 F HN 0.075 nan 8.300 nan 0.000 0.540 380 L N 4.729 125.867 121.223 -0.142 0.000 2.513 380 L HA 0.370 4.711 4.340 0.003 0.000 0.222 380 L C -1.083 175.662 176.870 -0.208 0.000 1.096 380 L CA 0.372 55.143 54.840 -0.116 0.000 0.857 380 L CB -0.901 41.120 42.059 -0.063 0.000 1.026 380 L HN 0.117 nan 8.230 nan 0.000 0.469 381 P HA -0.148 nan 4.420 nan 0.000 0.233 381 P C 0.808 177.959 177.300 -0.248 0.000 1.157 381 P CA 1.353 64.257 63.100 -0.326 0.000 0.764 381 P CB -0.165 31.258 31.700 -0.461 0.000 0.798 382 T N -3.919 110.530 114.554 -0.174 0.000 3.087 382 T HA 0.431 4.782 4.350 0.003 0.000 0.283 382 T C 1.071 175.818 174.700 0.078 0.000 0.956 382 T CA 0.582 62.672 62.100 -0.016 0.000 0.894 382 T CB -0.122 68.794 68.868 0.080 0.000 1.160 382 T HN 0.214 nan 8.240 nan 0.000 0.532 383 G N 1.788 110.606 108.800 0.030 0.000 2.596 383 G HA2 -0.257 3.705 3.960 0.003 0.000 0.304 383 G HA3 -0.257 3.705 3.960 0.003 0.000 0.304 383 G C 1.085 176.057 174.900 0.119 0.000 1.189 383 G CA 0.449 45.564 45.100 0.026 0.000 0.986 383 G HN 0.977 nan 8.290 nan 0.000 0.548 384 A N -0.854 122.022 122.820 0.093 0.000 2.243 384 A HA 0.541 4.862 4.320 0.003 0.000 0.195 384 A C 0.652 178.486 177.584 0.416 0.000 1.405 384 A CA 2.096 54.178 52.037 0.076 0.000 0.651 384 A CB -0.167 18.834 19.000 0.002 0.000 1.010 384 A HN 1.154 nan 8.150 nan 0.000 0.506 385 F N -0.122 119.920 119.950 0.154 0.000 2.610 385 F HA 0.400 4.929 4.527 0.002 0.000 0.355 385 F C 0.947 176.798 175.800 0.084 0.000 1.140 385 F CA -1.385 56.721 58.000 0.177 0.000 1.037 385 F CB 1.404 40.538 39.000 0.222 0.000 1.287 385 F HN 0.410 nan 8.300 nan 0.000 0.457 386 K N 1.968 122.474 120.400 0.177 0.000 2.218 386 K HA -0.073 4.249 4.320 0.003 0.000 0.205 386 K C 1.174 177.800 176.600 0.043 0.000 1.046 386 K CA 0.919 57.252 56.287 0.078 0.000 0.933 386 K CB 0.220 32.737 32.500 0.029 0.000 0.728 386 K HN 0.635 nan 8.250 nan 0.000 0.454 387 A N 1.238 124.066 122.820 0.013 0.000 2.281 387 A HA -0.008 4.313 4.320 0.003 0.000 0.271 387 A C -0.034 177.567 177.584 0.028 0.000 1.196 387 A CA 0.104 52.141 52.037 -0.001 0.000 0.807 387 A CB 0.122 19.092 19.000 -0.050 0.000 1.138 387 A HN 0.159 nan 8.150 nan 0.000 0.506 388 D N -0.486 119.934 120.400 0.034 0.000 2.690 388 D HA 0.116 4.758 4.640 0.003 0.000 0.236 388 D C 1.544 177.845 176.300 0.002 0.000 1.218 388 D CA 0.107 54.148 54.000 0.068 0.000 0.829 388 D CB -0.027 40.894 40.800 0.202 0.000 1.009 388 D HN 0.610 nan 8.370 nan 0.000 0.482 389 R N -0.580 119.872 120.500 -0.081 0.000 2.127 389 R HA -0.045 4.296 4.340 0.003 0.000 0.217 389 R C 0.476 176.521 176.300 -0.425 0.000 1.074 389 R CA 0.850 56.797 56.100 -0.256 0.000 0.991 389 R CB -0.224 29.877 30.300 -0.333 0.000 0.895 389 R HN 0.193 nan 8.270 nan 0.000 0.450 390 Y N 0.951 121.276 120.300 0.041 0.000 2.720 390 Y HA 0.400 4.952 4.550 0.002 0.000 0.277 390 Y C -0.439 175.428 175.900 -0.054 0.000 1.144 390 Y CA -0.810 57.288 58.100 -0.004 0.000 1.221 390 Y CB 0.869 39.320 38.460 -0.015 0.000 1.163 390 Y HN -0.161 nan 8.280 nan 0.000 0.537 391 K N 0.517 120.918 120.400 0.002 0.000 2.339 391 K HA 0.195 4.517 4.320 0.003 0.000 0.264 391 K C 0.794 177.310 176.600 -0.141 0.000 0.986 391 K CA -0.198 55.984 56.287 -0.174 0.000 0.866 391 K CB 1.448 33.718 32.500 -0.383 0.000 1.103 391 K HN 0.164 nan 8.250 nan 0.000 0.441 392 S N 1.830 117.468 115.700 -0.102 0.000 2.470 392 S HA -0.103 4.368 4.470 0.003 0.000 0.225 392 S C 0.743 175.396 174.600 0.088 0.000 1.006 392 S CA 0.295 58.503 58.200 0.015 0.000 0.934 392 S CB -0.251 62.958 63.200 0.014 0.000 0.778 392 S HN 0.801 nan 8.310 nan 0.000 0.517 393 H N 1.083 120.163 119.070 0.017 0.000 2.884 393 H HA -0.188 4.369 4.556 0.002 0.000 0.289 393 H C 1.278 176.622 175.328 0.026 0.000 1.142 393 H CA 1.027 57.082 56.048 0.011 0.000 1.158 393 H CB -1.834 27.937 29.762 0.015 0.000 1.325 393 H HN 0.973 nan 8.280 nan 0.000 0.366 394 G N -0.519 108.343 108.800 0.103 0.000 2.163 394 G HA2 -0.251 3.711 3.960 0.003 0.000 0.213 394 G HA3 -0.251 3.711 3.960 0.003 0.000 0.213 394 G C 0.161 175.102 174.900 0.069 0.000 0.991 394 G CA 0.141 45.299 45.100 0.098 0.000 0.653 394 G HN 0.247 nan 8.290 nan 0.000 0.518 395 K N 1.467 121.917 120.400 0.084 0.000 2.338 395 K HA 0.589 4.911 4.320 0.003 0.000 0.290 395 K C 0.648 177.272 176.600 0.040 0.000 1.069 395 K CA 1.029 57.363 56.287 0.078 0.000 0.941 395 K CB 0.417 32.974 32.500 0.096 0.000 1.023 395 K HN 0.968 nan 8.250 nan 0.000 0.477 396 G N 2.401 111.204 108.800 0.005 0.000 2.428 396 G HA2 0.121 4.082 3.960 0.003 0.000 0.304 396 G HA3 0.121 4.082 3.960 0.003 0.000 0.304 396 G C -1.735 173.151 174.900 -0.024 0.000 1.303 396 G CA -0.758 44.362 45.100 0.034 0.000 0.825 396 G HN 0.307 nan 8.290 nan 0.000 0.484 397 Y N 2.191 122.450 120.300 -0.069 0.000 2.570 397 Y HA 0.219 4.770 4.550 0.002 0.000 0.336 397 Y C 1.579 177.305 175.900 -0.291 0.000 1.284 397 Y CA -0.816 57.243 58.100 -0.068 0.000 1.761 397 Y CB -0.080 38.388 38.460 0.014 0.000 1.724 397 Y HN 0.319 nan 8.280 nan 0.000 0.455 398 N N 0.743 119.074 118.700 -0.616 0.000 2.398 398 N HA -0.037 4.704 4.740 0.003 0.000 0.188 398 N C -0.476 174.430 175.510 -1.008 0.000 1.122 398 N CA 0.398 52.853 53.050 -0.991 0.000 0.866 398 N CB 0.312 37.871 38.487 -1.547 0.000 0.970 398 N HN 0.475 nan 8.380 nan 0.000 0.462 399 W N 0.183 121.274 121.300 -0.348 0.000 2.936 399 W HA 0.610 5.271 4.660 0.002 0.000 0.338 399 W C 0.031 176.380 176.519 -0.284 0.000 1.121 399 W CA -1.058 56.030 57.345 -0.428 0.000 1.209 399 W CB 1.771 30.607 29.460 -1.041 0.000 1.420 399 W HN -0.244 nan 8.180 nan 0.000 0.516 400 G N 1.691 110.710 108.800 0.366 0.000 2.638 400 G HA2 0.350 4.311 3.960 0.003 0.000 0.302 400 G HA3 0.350 4.311 3.960 0.003 0.000 0.302 400 G C -1.294 173.970 174.900 0.606 0.000 1.365 400 G CA -0.730 44.647 45.100 0.462 0.000 0.987 400 G HN 0.294 nan 8.290 nan 0.000 0.495 401 N N 0.549 119.628 118.700 0.630 0.000 2.457 401 N HA 0.229 4.970 4.740 0.003 0.000 0.250 401 N C -1.511 174.307 175.510 0.513 0.000 0.982 401 N CA -0.372 53.002 53.050 0.540 0.000 0.941 401 N CB 1.792 40.574 38.487 0.492 0.000 1.120 401 N HN 0.488 nan 8.380 nan 0.000 0.505 402 Y N 2.588 123.038 120.300 0.250 0.000 2.367 402 Y HA 0.247 4.798 4.550 0.003 0.000 0.342 402 Y C 0.011 175.784 175.900 -0.212 0.000 0.979 402 Y CA -0.976 57.167 58.100 0.072 0.000 1.161 402 Y CB 0.370 38.868 38.460 0.063 0.000 1.155 402 Y HN 0.354 nan 8.280 nan 0.000 0.503 403 N N 4.062 122.185 118.700 -0.963 0.000 2.439 403 N HA -0.005 4.737 4.740 0.003 0.000 0.243 403 N C 0.898 175.710 175.510 -1.163 0.000 1.088 403 N CA 0.528 52.810 53.050 -1.279 0.000 0.940 403 N CB 1.035 38.955 38.487 -0.945 0.000 1.180 403 N HN 0.865 nan 8.380 nan 0.000 0.505 404 T N 0.199 114.208 114.554 -0.909 0.000 3.072 404 T HA 0.005 4.357 4.350 0.003 0.000 0.266 404 T C 0.903 175.412 174.700 -0.319 0.000 1.127 404 T CA 0.867 62.615 62.100 -0.587 0.000 1.107 404 T CB 0.176 68.928 68.868 -0.193 0.000 0.910 404 T HN 0.383 nan 8.240 nan 0.000 0.513 405 E N 1.660 121.671 120.200 -0.315 0.000 2.166 405 E HA 0.013 4.364 4.350 0.003 0.000 0.192 405 E C 2.415 178.931 176.600 -0.140 0.000 0.967 405 E CA 1.495 57.793 56.400 -0.170 0.000 0.840 405 E CB -0.453 29.170 29.700 -0.129 0.000 0.795 405 E HN 0.811 nan 8.360 nan 0.000 0.470 406 T N -1.788 112.657 114.554 -0.182 0.000 3.065 406 T HA 0.051 4.402 4.350 0.003 0.000 0.252 406 T C 0.687 175.334 174.700 -0.089 0.000 1.099 406 T CA -0.007 62.027 62.100 -0.110 0.000 1.063 406 T CB 0.066 68.878 68.868 -0.092 0.000 0.948 406 T HN 0.038 nan 8.240 nan 0.000 0.506 407 Q N 0.599 120.305 119.800 -0.157 0.000 2.470 407 Q HA -0.114 4.227 4.340 0.003 0.000 0.294 407 Q C -0.974 175.057 176.000 0.052 0.000 1.356 407 Q CA 0.386 56.164 55.803 -0.042 0.000 0.805 407 Q CB -0.713 28.066 28.738 0.068 0.000 1.157 407 Q HN 0.419 nan 8.270 nan 0.000 0.431 408 K N 0.238 120.596 120.400 -0.069 0.000 2.259 408 K HA 0.503 4.825 4.320 0.003 0.000 0.252 408 K C -0.543 176.173 176.600 0.194 0.000 0.936 408 K CA -0.643 55.691 56.287 0.080 0.000 0.810 408 K CB 2.109 34.630 32.500 0.036 0.000 1.143 408 K HN 0.243 nan 8.250 nan 0.000 0.427 409 c N 2.979 121.786 118.600 0.346 0.000 2.258 409 c HA 0.346 4.918 4.570 0.003 0.000 0.321 409 c C -0.525 173.825 174.090 0.433 0.000 1.168 409 c CA -0.550 56.041 56.329 0.437 0.000 1.531 409 c CB -0.919 41.820 42.510 0.381 0.000 2.095 409 c HN 0.649 nan 8.230 nan 0.000 0.449 410 E N 4.769 125.220 120.200 0.419 0.000 2.105 410 E HA 0.481 4.833 4.350 0.003 0.000 0.285 410 E C -0.388 176.556 176.600 0.574 0.000 1.055 410 E CA 0.314 56.979 56.400 0.441 0.000 0.843 410 E CB 0.541 30.466 29.700 0.375 0.000 1.067 410 E HN 0.644 nan 8.360 nan 0.000 0.398 411 I N 4.870 125.797 120.570 0.595 0.000 2.441 411 I HA 0.496 4.668 4.170 0.003 0.000 0.295 411 I C -0.465 176.076 176.117 0.706 0.000 0.994 411 I CA -1.030 60.615 61.300 0.575 0.000 1.144 411 I CB 0.706 38.992 38.000 0.476 0.000 1.314 411 I HN 0.415 nan 8.210 nan 0.000 0.445 412 F N 3.170 123.419 119.950 0.498 0.000 2.643 412 F HA 0.512 5.040 4.527 0.002 0.000 0.314 412 F C -0.035 175.915 175.800 0.251 0.000 1.096 412 F CA -1.001 57.213 58.000 0.357 0.000 0.953 412 F CB 1.008 40.132 39.000 0.206 0.000 1.345 412 F HN 0.422 nan 8.300 nan 0.000 0.468 413 N N 0.294 118.992 118.700 -0.005 0.000 2.197 413 N HA 0.153 4.895 4.740 0.003 0.000 0.228 413 N C -0.860 174.738 175.510 0.145 0.000 1.212 413 N CA 0.221 53.202 53.050 -0.116 0.000 0.883 413 N CB 0.416 38.341 38.487 -0.937 0.000 1.107 413 N HN 0.631 nan 8.380 nan 0.000 0.519 414 V N -1.162 118.813 119.914 0.102 0.000 2.630 414 V HA 0.595 4.717 4.120 0.003 0.000 0.305 414 V C 0.118 175.879 176.094 -0.556 0.000 1.046 414 V CA -1.350 60.900 62.300 -0.084 0.000 0.934 414 V CB 1.168 32.974 31.823 -0.028 0.000 1.003 414 V HN 0.221 nan 8.190 nan 0.000 0.451 415 K N 3.644 123.699 120.400 -0.575 0.000 2.368 415 K HA 0.526 4.848 4.320 0.003 0.000 0.282 415 K C -2.537 173.732 176.600 -0.551 0.000 1.035 415 K CA -1.198 54.563 56.287 -0.877 0.000 0.973 415 K CB 0.384 32.687 32.500 -0.328 0.000 0.957 415 K HN 0.593 nan 8.250 nan 0.000 0.474 416 P HA 0.037 nan 4.420 nan 0.000 0.278 416 P C -0.234 176.946 177.300 -0.200 0.000 1.238 416 P CA -0.474 62.395 63.100 -0.385 0.000 0.794 416 P CB 1.321 32.699 31.700 -0.537 0.000 0.955 417 T N -2.511 111.972 114.554 -0.118 0.000 3.111 417 T HA 0.340 4.692 4.350 0.003 0.000 0.284 417 T C 0.488 175.147 174.700 -0.068 0.000 0.983 417 T CA -0.183 61.906 62.100 -0.019 0.000 0.900 417 T CB -1.131 67.756 68.868 0.033 0.000 1.132 417 T HN 0.712 nan 8.240 nan 0.000 0.531 418 c N 0.049 118.496 118.600 -0.255 0.000 3.295 418 c HA 0.814 5.385 4.570 0.003 0.000 0.341 418 c C -1.572 172.073 174.090 -0.741 0.000 1.418 418 c CA -1.585 54.240 56.329 -0.840 0.000 1.240 418 c CB 0.634 42.635 42.510 -0.849 0.000 1.562 418 c HN 0.390 nan 8.230 nan 0.000 0.457 419 L N 1.569 122.011 121.223 -1.302 0.000 2.329 419 L HA 0.655 4.997 4.340 0.003 0.000 0.279 419 L C -0.396 176.221 176.870 -0.422 0.000 1.014 419 L CA -0.687 53.766 54.840 -0.646 0.000 0.814 419 L CB 1.504 43.302 42.059 -0.436 0.000 1.257 419 L HN 0.612 nan 8.230 nan 0.000 0.424 420 I N 2.028 122.452 120.570 -0.243 0.000 2.353 420 I HA 0.168 4.339 4.170 0.003 0.000 0.293 420 I C 0.322 176.385 176.117 -0.089 0.000 0.992 420 I CA -0.330 60.884 61.300 -0.144 0.000 1.268 420 I CB 1.318 39.209 38.000 -0.181 0.000 1.387 420 I HN 0.656 nan 8.210 nan 0.000 0.478 421 N N 5.780 124.467 118.700 -0.021 0.000 2.406 421 N HA 0.033 4.775 4.740 0.003 0.000 0.265 421 N C -0.698 174.809 175.510 -0.005 0.000 1.203 421 N CA 0.025 53.079 53.050 0.007 0.000 0.945 421 N CB 0.276 38.786 38.487 0.038 0.000 1.165 421 N HN 0.520 nan 8.380 nan 0.000 0.485 422 N N 1.662 120.368 118.700 0.010 0.000 2.572 422 N HA -0.003 4.739 4.740 0.003 0.000 0.287 422 N C 0.202 175.777 175.510 0.110 0.000 1.136 422 N CA -0.391 52.689 53.050 0.050 0.000 0.900 422 N CB 1.460 39.954 38.487 0.012 0.000 1.484 422 N HN 0.517 nan 8.380 nan 0.000 0.526 423 S N 0.945 116.694 115.700 0.081 0.000 2.507 423 S HA -0.049 4.422 4.470 0.003 0.000 0.235 423 S C 1.193 175.827 174.600 0.058 0.000 0.988 423 S CA 0.706 58.945 58.200 0.065 0.000 0.944 423 S CB 0.024 63.249 63.200 0.041 0.000 0.762 423 S HN 0.383 nan 8.310 nan 0.000 0.526 424 S N -0.017 115.733 115.700 0.084 0.000 2.528 424 S HA 0.284 4.755 4.470 0.003 0.000 0.219 424 S C -0.323 174.183 174.600 -0.158 0.000 0.985 424 S CA -0.076 58.105 58.200 -0.032 0.000 0.914 424 S CB -0.167 62.997 63.200 -0.059 0.000 0.776 424 S HN 0.605 nan 8.310 nan 0.000 0.526 425 Y N 0.409 120.681 120.300 -0.046 0.000 2.457 425 Y HA 0.618 5.169 4.550 0.002 0.000 0.333 425 Y C -0.027 175.873 175.900 -0.001 0.000 1.119 425 Y CA -1.130 56.946 58.100 -0.040 0.000 1.143 425 Y CB 0.887 39.321 38.460 -0.043 0.000 1.230 425 Y HN -0.047 nan 8.280 nan 0.000 0.469 426 I N 2.090 122.768 120.570 0.181 0.000 2.545 426 I HA 0.624 4.796 4.170 0.003 0.000 0.292 426 I C -0.783 175.416 176.117 0.137 0.000 1.040 426 I CA -1.021 60.373 61.300 0.157 0.000 1.068 426 I CB 1.887 40.011 38.000 0.207 0.000 1.251 426 I HN 0.656 nan 8.210 nan 0.000 0.424 427 A N 4.142 126.939 122.820 -0.037 0.000 2.288 427 A HA 0.796 5.117 4.320 0.003 0.000 0.320 427 A C -0.383 177.168 177.584 -0.055 0.000 1.217 427 A CA -0.363 51.508 52.037 -0.278 0.000 0.840 427 A CB 1.362 19.738 19.000 -1.041 0.000 1.179 427 A HN 0.643 nan 8.150 nan 0.000 0.504 428 T N 0.572 115.259 114.554 0.223 0.000 2.883 428 T HA 0.807 5.158 4.350 0.003 0.000 0.296 428 T C -0.315 174.650 174.700 0.443 0.000 1.117 428 T CA 0.264 62.554 62.100 0.317 0.000 1.006 428 T CB 1.617 70.612 68.868 0.211 0.000 1.191 428 T HN 1.312 nan 8.240 nan 0.000 0.508 429 T N -0.470 114.270 114.554 0.311 0.000 2.883 429 T HA 0.715 5.067 4.350 0.003 0.000 0.296 429 T C 1.417 176.153 174.700 0.061 0.000 1.117 429 T CA -0.125 62.068 62.100 0.155 0.000 1.006 429 T CB 1.208 70.180 68.868 0.175 0.000 1.191 429 T HN 0.634 nan 8.240 nan 0.000 0.508 430 A N 0.665 123.445 122.820 -0.066 0.000 1.940 430 A HA 0.076 4.398 4.320 0.003 0.000 0.219 430 A C 2.152 179.796 177.584 0.100 0.000 1.176 430 A CA 1.444 53.495 52.037 0.023 0.000 0.631 430 A CB -1.120 17.821 19.000 -0.099 0.000 0.814 430 A HN 0.818 nan 8.150 nan 0.000 0.446 431 L N -0.213 121.026 121.223 0.028 0.000 2.240 431 L HA -0.010 4.332 4.340 0.003 0.000 0.211 431 L C 0.956 177.975 176.870 0.250 0.000 1.106 431 L CA -0.012 54.872 54.840 0.073 0.000 0.793 431 L CB -0.457 41.600 42.059 -0.003 0.000 0.927 431 L HN 0.163 nan 8.230 nan 0.000 0.446 432 S N -1.092 114.748 115.700 0.232 0.000 2.579 432 S HA 0.027 4.498 4.470 0.003 0.000 0.275 432 S C 0.239 174.982 174.600 0.238 0.000 1.345 432 S CA -0.485 57.869 58.200 0.258 0.000 1.031 432 S CB 0.310 63.653 63.200 0.239 0.000 0.892 432 S HN 0.201 nan 8.310 nan 0.000 0.529 433 H N 4.112 123.229 119.070 0.078 0.000 3.001 433 H HA 0.003 4.561 4.556 0.003 0.000 0.334 433 H C -1.544 173.841 175.328 0.096 0.000 1.034 433 H CA -1.005 55.090 56.048 0.078 0.000 1.420 433 H CB 0.852 30.573 29.762 -0.068 0.000 1.405 433 H HN 0.353 nan 8.280 nan 0.000 0.593 434 P HA -0.058 nan 4.420 nan 0.000 0.226 434 P C 0.991 178.397 177.300 0.176 0.000 1.153 434 P CA 1.049 64.173 63.100 0.040 0.000 0.777 434 P CB 0.609 32.376 31.700 0.113 0.000 0.794 435 I N -1.360 119.351 120.570 0.236 0.000 3.873 435 I HA 0.129 4.300 4.170 0.003 0.000 0.284 435 I C 0.738 176.974 176.117 0.199 0.000 1.186 435 I CA -0.106 61.312 61.300 0.197 0.000 1.362 435 I CB -0.145 37.913 38.000 0.097 0.000 1.432 435 I HN -0.276 nan 8.210 nan 0.000 0.454 436 E N 2.837 123.205 120.200 0.280 0.000 2.606 436 E HA 0.073 4.424 4.350 0.003 0.000 0.248 436 E C -0.377 176.271 176.600 0.081 0.000 1.005 436 E CA -0.051 56.392 56.400 0.072 0.000 0.946 436 E CB 0.674 30.286 29.700 -0.147 0.000 0.928 436 E HN 0.204 nan 8.360 nan 0.000 0.494 437 V N 0.970 120.922 119.914 0.063 0.000 3.093 437 V HA 0.652 4.773 4.120 0.003 0.000 0.320 437 V C -0.160 175.969 176.094 0.058 0.000 1.093 437 V CA -0.596 61.748 62.300 0.074 0.000 1.016 437 V CB 1.832 33.703 31.823 0.079 0.000 1.096 437 V HN 0.781 nan 8.190 nan 0.000 0.452 438 E N 0.000 120.244 120.200 0.074 0.000 2.725 438 E HA 0.000 4.352 4.350 0.003 0.000 0.291 438 E CA 0.000 56.442 56.400 0.071 0.000 0.976 438 E CB 0.000 29.747 29.700 0.079 0.000 0.812 438 E HN 0.000 nan 8.360 nan 0.000 0.440