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 1y8g_1_A DATA FIRST_RESID 49 DATA SEQUENCE HIGNYRLLKT IGKGNFAKVK LARHILTGKE VAVKIIDKTQ LNSSSLQKLF DATA SEQUENCE REVRIXKVLN HPNIVKLFEV IETEKTLYLV XEYASGGEVF DYLVAHGRXK DATA SEQUENCE EKEARAKFRQ IVSAVQYCHQ KFIVHRDLKA ENLLLDADXN IKIAXXXXXX DATA SEQUENCE XXXXXXXLDA FCGAPPYAAP ELFQGKKYDG PEVDVWSLGV ILYTLVSGSL DATA SEQUENCE PFDGQNLKEL RERVLRGKYR IPFYXSTDCE NLLKKFLILN PSKRGTLEQI DATA SEQUENCE XKDRWXNVGH EDDELKPYVE PLPDYKDPRR TELXVSXGYT REEIQDSLVG DATA SEQUENCE QRYNEVXATY LLLGY 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 49 H HA 0.000 nan 4.556 nan 0.000 0.296 49 H C 0.000 175.208 175.328 -0.201 0.000 0.993 49 H CA 0.000 55.986 56.048 -0.103 0.000 1.023 49 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 50 I N 0.206 120.678 120.570 -0.163 0.000 3.376 50 I HA 0.434 4.603 4.170 -0.001 0.000 0.347 50 I C 1.203 177.359 176.117 0.064 0.000 1.453 50 I CA -0.285 60.966 61.300 -0.082 0.000 1.044 50 I CB 0.632 38.521 38.000 -0.186 0.000 1.668 50 I HN 0.686 nan 8.210 nan 0.000 0.490 51 G N 2.931 111.771 108.800 0.067 0.000 2.470 51 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 51 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 51 G C 1.251 176.137 174.900 -0.023 0.000 1.121 51 G CA 0.926 46.056 45.100 0.048 0.000 0.766 51 G HN 0.692 nan 8.290 nan 0.000 0.553 52 N N -0.642 118.019 118.700 -0.065 0.000 2.461 52 N HA 0.021 4.760 4.740 -0.001 0.000 0.188 52 N C -0.553 174.651 175.510 -0.511 0.000 1.134 52 N CA -0.012 52.870 53.050 -0.281 0.000 0.878 52 N CB -0.207 38.100 38.487 -0.301 0.000 0.972 52 N HN 0.349 nan 8.380 nan 0.000 0.456 53 Y N 0.100 120.389 120.300 -0.018 0.000 2.409 53 Y HA 0.443 4.993 4.550 -0.001 0.000 0.343 53 Y C 0.199 176.088 175.900 -0.019 0.000 0.973 53 Y CA -1.385 56.714 58.100 -0.002 0.000 1.064 53 Y CB 1.492 39.977 38.460 0.041 0.000 1.207 53 Y HN -0.193 nan 8.280 nan 0.000 0.452 54 R N 3.069 123.636 120.500 0.111 0.000 2.196 54 R HA 0.418 4.757 4.340 -0.001 0.000 0.340 54 R C -1.606 174.736 176.300 0.070 0.000 1.043 54 R CA -0.227 55.910 56.100 0.062 0.000 0.883 54 R CB -0.233 30.077 30.300 0.017 0.000 1.078 54 R HN 0.762 nan 8.270 nan 0.000 0.462 55 L N 6.583 127.840 121.223 0.056 0.000 2.410 55 L HA 0.179 4.518 4.340 -0.001 0.000 0.273 55 L C 0.439 177.316 176.870 0.011 0.000 1.144 55 L CA -0.022 54.838 54.840 0.034 0.000 0.863 55 L CB 0.294 42.373 42.059 0.033 0.000 1.140 55 L HN 0.566 nan 8.230 nan 0.000 0.463 56 L N 1.599 122.818 121.223 -0.008 0.000 2.694 56 L HA 0.482 4.821 4.340 -0.001 0.000 0.198 56 L C 0.268 177.123 176.870 -0.025 0.000 1.903 56 L CA -1.020 53.807 54.840 -0.020 0.000 2.945 56 L CB -0.027 42.010 42.059 -0.038 0.000 2.882 56 L HN 0.333 nan 8.230 nan 0.000 0.702 57 K N 0.524 120.901 120.400 -0.038 0.000 2.258 57 K HA 0.134 4.453 4.320 -0.001 0.000 0.264 57 K C -0.760 175.821 176.600 -0.031 0.000 1.007 57 K CA 0.041 56.311 56.287 -0.029 0.000 0.941 57 K CB 0.629 33.114 32.500 -0.024 0.000 0.966 57 K HN 0.348 nan 8.250 nan 0.000 0.480 58 T N 4.540 119.084 114.554 -0.016 0.000 2.799 58 T HA 0.173 4.523 4.350 -0.001 0.000 0.296 58 T C 1.256 175.953 174.700 -0.006 0.000 0.947 58 T CA -0.037 62.056 62.100 -0.012 0.000 1.141 58 T CB 0.025 68.889 68.868 -0.007 0.000 0.891 58 T HN 0.457 nan 8.240 nan 0.000 0.533 59 I N 1.586 122.155 120.570 -0.001 0.000 3.603 59 I HA 0.288 4.457 4.170 -0.001 0.000 0.297 59 I C 1.328 177.461 176.117 0.026 0.000 1.269 59 I CA -0.018 61.298 61.300 0.026 0.000 1.361 59 I CB 0.231 38.265 38.000 0.056 0.000 1.063 59 I HN 0.727 nan 8.210 nan 0.000 0.448 60 G N 1.591 110.397 108.800 0.010 0.000 2.658 60 G HA2 0.254 4.213 3.960 -0.001 0.000 0.301 60 G HA3 0.254 4.213 3.960 -0.001 0.000 0.301 60 G C -1.700 173.194 174.900 -0.010 0.000 1.481 60 G CA -0.562 44.539 45.100 0.001 0.000 0.931 60 G HN -0.190 nan 8.290 nan 0.000 0.573 61 K N 1.154 121.541 120.400 -0.021 0.000 2.270 61 K HA 0.800 5.119 4.320 -0.001 0.000 0.255 61 K C 0.101 176.671 176.600 -0.050 0.000 0.936 61 K CA -0.256 56.011 56.287 -0.033 0.000 0.809 61 K CB 1.895 34.373 32.500 -0.036 0.000 1.131 61 K HN 0.809 nan 8.250 nan 0.000 0.427 62 G N 1.951 110.714 108.800 -0.062 0.000 3.175 62 G HA2 0.185 4.144 3.960 -0.001 0.000 0.255 62 G HA3 0.185 4.144 3.960 -0.001 0.000 0.255 62 G C 0.379 175.159 174.900 -0.200 0.000 1.352 62 G CA -0.485 44.551 45.100 -0.106 0.000 1.037 62 G HN 0.696 nan 8.290 nan 0.000 0.556 63 N N -0.862 117.589 118.700 -0.415 0.000 2.142 63 N HA -0.047 4.692 4.740 -0.001 0.000 0.186 63 N C 1.109 176.279 175.510 -0.566 0.000 1.023 63 N CA 1.483 54.128 53.050 -0.675 0.000 0.852 63 N CB -0.037 37.743 38.487 -1.177 0.000 0.998 63 N HN 0.436 nan 8.380 nan 0.000 0.424 64 F N -1.147 118.782 119.950 -0.035 0.000 2.781 64 F HA 0.623 5.149 4.527 -0.001 0.000 0.322 64 F C 0.150 175.919 175.800 -0.051 0.000 1.108 64 F CA -1.180 56.796 58.000 -0.039 0.000 1.179 64 F CB -0.073 38.906 39.000 -0.036 0.000 1.072 64 F HN -0.176 nan 8.300 nan 0.000 0.545 65 A N 1.247 124.158 122.820 0.152 0.000 2.515 65 A HA 0.839 5.158 4.320 -0.001 0.000 0.298 65 A C -0.881 176.710 177.584 0.011 0.000 1.059 65 A CA -0.872 51.205 52.037 0.067 0.000 0.698 65 A CB 1.852 20.901 19.000 0.081 0.000 1.289 65 A HN 0.250 nan 8.150 nan 0.000 0.404 66 K N 0.601 120.995 120.400 -0.009 0.000 2.375 66 K HA 0.766 5.085 4.320 -0.001 0.000 0.249 66 K C -1.305 175.290 176.600 -0.009 0.000 0.942 66 K CA -0.877 55.403 56.287 -0.012 0.000 0.806 66 K CB 2.329 34.821 32.500 -0.014 0.000 1.227 66 K HN 0.247 nan 8.250 nan 0.000 0.430 67 V N 2.284 122.196 119.914 -0.003 0.000 2.398 67 V HA 0.313 4.432 4.120 -0.001 0.000 0.286 67 V C -0.429 175.662 176.094 -0.005 0.000 1.026 67 V CA -0.787 61.514 62.300 0.001 0.000 0.868 67 V CB 1.093 32.926 31.823 0.016 0.000 0.982 67 V HN 0.655 nan 8.190 nan 0.000 0.443 68 K N 3.604 123.997 120.400 -0.013 0.000 2.203 68 K HA 0.595 4.915 4.320 -0.001 0.000 0.251 68 K C -0.868 175.690 176.600 -0.069 0.000 0.944 68 K CA -0.993 55.276 56.287 -0.029 0.000 0.829 68 K CB 2.570 35.062 32.500 -0.013 0.000 1.125 68 K HN 0.437 nan 8.250 nan 0.000 0.430 69 L N 1.873 123.026 121.223 -0.117 0.000 2.397 69 L HA 0.427 4.766 4.340 -0.001 0.000 0.271 69 L C -0.753 176.048 176.870 -0.114 0.000 1.148 69 L CA 0.556 55.268 54.840 -0.213 0.000 0.825 69 L CB 0.915 42.779 42.059 -0.325 0.000 1.117 69 L HN 0.839 nan 8.230 nan 0.000 0.456 70 A N 5.163 127.931 122.820 -0.087 0.000 2.587 70 A HA 0.695 5.014 4.320 -0.001 0.000 0.293 70 A C -1.091 176.533 177.584 0.066 0.000 1.087 70 A CA -0.827 51.219 52.037 0.016 0.000 0.692 70 A CB 1.191 20.225 19.000 0.056 0.000 1.291 70 A HN 0.695 nan 8.150 nan 0.000 0.407 71 R N 1.210 121.774 120.500 0.106 0.000 2.295 71 R HA 0.279 4.619 4.340 -0.001 0.000 0.324 71 R C -0.652 175.757 176.300 0.183 0.000 0.968 71 R CA -0.484 55.681 56.100 0.109 0.000 0.837 71 R CB 0.510 30.832 30.300 0.036 0.000 1.133 71 R HN 0.948 nan 8.270 nan 0.000 0.450 72 H N 6.105 125.237 119.070 0.103 0.000 3.026 72 H HA 0.013 4.568 4.556 -0.001 0.000 0.289 72 H C 0.985 176.230 175.328 -0.138 0.000 1.022 72 H CA 0.364 56.360 56.048 -0.086 0.000 1.477 72 H CB 0.767 30.485 29.762 -0.073 0.000 1.510 72 H HN 0.702 nan 8.280 nan 0.000 0.535 73 I N 4.858 125.052 120.570 -0.626 0.000 2.226 73 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 73 I C 2.348 178.249 176.117 -0.359 0.000 1.100 73 I CA 0.880 61.950 61.300 -0.382 0.000 1.374 73 I CB 0.007 37.834 38.000 -0.289 0.000 1.057 73 I HN 0.624 nan 8.210 nan 0.000 0.413 74 L N 0.023 120.922 121.223 -0.541 0.000 2.141 74 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 74 L C 2.494 179.326 176.870 -0.063 0.000 1.094 74 L CA 1.888 56.590 54.840 -0.229 0.000 0.763 74 L CB -0.644 41.341 42.059 -0.124 0.000 0.908 74 L HN 0.441 nan 8.230 nan 0.000 0.437 75 T N -5.333 109.242 114.554 0.036 0.000 3.001 75 T HA 0.269 4.618 4.350 -0.001 0.000 0.251 75 T C 1.522 176.255 174.700 0.056 0.000 1.040 75 T CA 0.458 62.623 62.100 0.109 0.000 0.985 75 T CB 0.844 69.825 68.868 0.188 0.000 1.011 75 T HN 0.385 nan 8.240 nan 0.000 0.509 76 G N 1.750 110.566 108.800 0.027 0.000 2.212 76 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.266 76 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.266 76 G C 0.180 175.100 174.900 0.034 0.000 0.978 76 G CA 0.211 45.320 45.100 0.016 0.000 0.632 76 G HN 0.593 nan 8.290 nan 0.000 0.537 77 K N 1.604 122.033 120.400 0.048 0.000 2.401 77 K HA 0.261 4.580 4.320 -0.001 0.000 0.278 77 K C 0.756 177.371 176.600 0.025 0.000 1.018 77 K CA 0.057 56.340 56.287 -0.006 0.000 0.981 77 K CB 0.532 32.961 32.500 -0.118 0.000 0.933 77 K HN 0.585 nan 8.250 nan 0.000 0.477 78 E N 1.380 121.587 120.200 0.012 0.000 2.331 78 E HA 0.237 4.587 4.350 -0.001 0.000 0.272 78 E C -0.115 176.514 176.600 0.048 0.000 1.036 78 E CA -0.555 55.860 56.400 0.025 0.000 0.864 78 E CB 1.188 30.894 29.700 0.010 0.000 1.035 78 E HN 0.348 nan 8.360 nan 0.000 0.408 79 V N -1.614 118.330 119.914 0.050 0.000 3.181 79 V HA 0.852 4.971 4.120 -0.001 0.000 0.308 79 V C -0.835 175.274 176.094 0.025 0.000 1.214 79 V CA -1.203 61.166 62.300 0.116 0.000 1.053 79 V CB 1.664 33.581 31.823 0.157 0.000 1.069 79 V HN 0.683 nan 8.190 nan 0.000 0.441 80 A N 1.038 123.913 122.820 0.091 0.000 2.305 80 A HA 0.856 5.175 4.320 -0.001 0.000 0.322 80 A C -0.632 176.946 177.584 -0.009 0.000 1.187 80 A CA -0.655 51.405 52.037 0.038 0.000 0.825 80 A CB 1.333 20.412 19.000 0.131 0.000 1.164 80 A HN 1.419 nan 8.150 nan 0.000 0.498 81 V N 3.370 123.260 119.914 -0.041 0.000 2.376 81 V HA 0.299 4.418 4.120 -0.001 0.000 0.287 81 V C 0.073 176.163 176.094 -0.007 0.000 1.015 81 V CA -0.620 61.648 62.300 -0.053 0.000 0.834 81 V CB 1.434 33.197 31.823 -0.099 0.000 1.001 81 V HN 0.902 nan 8.190 nan 0.000 0.428 82 K N 5.499 125.898 120.400 -0.003 0.000 2.262 82 K HA 0.572 4.892 4.320 -0.001 0.000 0.282 82 K C -0.903 175.674 176.600 -0.038 0.000 1.066 82 K CA -0.396 55.884 56.287 -0.013 0.000 0.901 82 K CB 0.691 33.181 32.500 -0.016 0.000 1.089 82 K HN 0.615 nan 8.250 nan 0.000 0.476 83 I N 6.830 127.356 120.570 -0.074 0.000 2.328 83 I HA 0.289 4.458 4.170 -0.001 0.000 0.287 83 I C -0.379 175.625 176.117 -0.189 0.000 1.012 83 I CA -0.657 60.511 61.300 -0.220 0.000 1.195 83 I CB 1.120 39.022 38.000 -0.163 0.000 1.350 83 I HN 0.431 nan 8.210 nan 0.000 0.464 84 I N 5.219 125.651 120.570 -0.231 0.000 2.362 84 I HA 0.193 4.362 4.170 -0.001 0.000 0.289 84 I C -0.167 175.876 176.117 -0.124 0.000 0.994 84 I CA -0.522 60.709 61.300 -0.116 0.000 1.158 84 I CB 1.603 39.555 38.000 -0.080 0.000 1.315 84 I HN 0.456 nan 8.210 nan 0.000 0.451 85 D N 6.750 127.122 120.400 -0.047 0.000 2.402 85 D HA 0.077 4.717 4.640 -0.001 0.000 0.235 85 D C 0.934 177.215 176.300 -0.031 0.000 1.226 85 D CA 0.179 54.162 54.000 -0.028 0.000 0.918 85 D CB 0.839 41.656 40.800 0.028 0.000 1.043 85 D HN 0.417 nan 8.370 nan 0.000 0.506 86 K N 1.074 121.449 120.400 -0.043 0.000 2.211 86 K HA -0.105 4.214 4.320 -0.001 0.000 0.203 86 K C 1.911 178.482 176.600 -0.047 0.000 1.050 86 K CA 1.309 57.572 56.287 -0.041 0.000 0.945 86 K CB 0.052 32.558 32.500 0.009 0.000 0.732 86 K HN 0.503 nan 8.250 nan 0.000 0.451 87 T N -0.814 113.727 114.554 -0.022 0.000 2.881 87 T HA -0.160 4.190 4.350 -0.001 0.000 0.270 87 T C 1.595 176.285 174.700 -0.016 0.000 1.068 87 T CA 0.999 63.091 62.100 -0.013 0.000 1.131 87 T CB -0.057 68.814 68.868 0.005 0.000 0.871 87 T HN 0.212 nan 8.240 nan 0.000 0.479 88 Q N 0.439 120.232 119.800 -0.012 0.000 2.320 88 Q HA 0.368 4.707 4.340 -0.001 0.000 0.201 88 Q C -0.132 175.770 176.000 -0.162 0.000 0.910 88 Q CA -0.094 55.721 55.803 0.019 0.000 0.946 88 Q CB 0.160 29.022 28.738 0.207 0.000 1.062 88 Q HN 0.561 nan 8.270 nan 0.000 0.503 89 L N 1.917 122.995 121.223 -0.243 0.000 2.322 89 L HA 0.265 4.604 4.340 -0.001 0.000 0.279 89 L C 0.215 176.958 176.870 -0.212 0.000 1.036 89 L CA -1.041 53.579 54.840 -0.366 0.000 0.807 89 L CB 0.873 42.709 42.059 -0.371 0.000 1.226 89 L HN 0.126 nan 8.230 nan 0.000 0.433 90 N N 0.146 118.726 118.700 -0.200 0.000 2.364 90 N HA 0.142 4.881 4.740 -0.001 0.000 0.264 90 N C 0.630 176.058 175.510 -0.137 0.000 1.263 90 N CA -0.554 52.420 53.050 -0.126 0.000 0.959 90 N CB 0.383 38.819 38.487 -0.086 0.000 1.204 90 N HN 0.456 nan 8.380 nan 0.000 0.550 91 S N -0.616 115.017 115.700 -0.111 0.000 2.359 91 S HA -0.213 4.256 4.470 -0.001 0.000 0.223 91 S C 1.831 176.355 174.600 -0.127 0.000 1.039 91 S CA 1.784 59.911 58.200 -0.123 0.000 1.042 91 S CB -0.829 62.313 63.200 -0.096 0.000 0.915 91 S HN 0.759 nan 8.310 nan 0.000 0.439 92 S N 1.743 117.385 115.700 -0.097 0.000 2.383 92 S HA -0.050 4.419 4.470 -0.001 0.000 0.227 92 S C 1.984 176.529 174.600 -0.092 0.000 1.026 92 S CA 1.170 59.321 58.200 -0.082 0.000 0.981 92 S CB -0.630 62.539 63.200 -0.052 0.000 0.818 92 S HN 0.413 nan 8.310 nan 0.000 0.472 93 S N 2.829 118.459 115.700 -0.117 0.000 2.359 93 S HA -0.004 4.465 4.470 -0.001 0.000 0.224 93 S C 1.842 176.366 174.600 -0.127 0.000 1.035 93 S CA 1.471 59.586 58.200 -0.141 0.000 1.018 93 S CB -0.707 62.346 63.200 -0.245 0.000 0.876 93 S HN 0.412 nan 8.310 nan 0.000 0.448 94 L N 1.528 122.655 121.223 -0.160 0.000 2.017 94 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 94 L C 2.941 179.698 176.870 -0.189 0.000 1.073 94 L CA 1.141 55.870 54.840 -0.186 0.000 0.745 94 L CB -0.620 41.254 42.059 -0.308 0.000 0.894 94 L HN 0.283 nan 8.230 nan 0.000 0.432 95 Q N 0.129 119.820 119.800 -0.181 0.000 2.014 95 Q HA -0.263 4.076 4.340 -0.001 0.000 0.207 95 Q C 2.298 178.287 176.000 -0.018 0.000 0.993 95 Q CA 1.544 57.282 55.803 -0.109 0.000 0.850 95 Q CB -0.405 28.281 28.738 -0.088 0.000 0.916 95 Q HN 0.394 nan 8.270 nan 0.000 0.417 96 K N 0.650 121.033 120.400 -0.027 0.000 2.044 96 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 96 K C 2.223 178.836 176.600 0.022 0.000 1.049 96 K CA 0.805 57.085 56.287 -0.012 0.000 0.927 96 K CB -0.493 31.988 32.500 -0.031 0.000 0.713 96 K HN 0.126 nan 8.250 nan 0.000 0.443 97 L N 0.423 121.677 121.223 0.052 0.000 1.994 97 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 97 L C 2.189 179.173 176.870 0.191 0.000 1.071 97 L CA 1.721 56.623 54.840 0.105 0.000 0.745 97 L CB -0.631 41.512 42.059 0.139 0.000 0.892 97 L HN 0.005 nan 8.230 nan 0.000 0.431 98 F N 0.124 120.035 119.950 -0.065 0.000 2.216 98 F HA -0.129 4.398 4.527 -0.001 0.000 0.300 98 F C 2.772 178.539 175.800 -0.056 0.000 1.085 98 F CA 1.555 59.521 58.000 -0.056 0.000 1.326 98 F CB -0.862 38.110 39.000 -0.046 0.000 1.027 98 F HN 0.170 nan 8.300 nan 0.000 0.497 99 R N 0.719 121.299 120.500 0.134 0.000 2.073 99 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 99 R C 2.048 178.345 176.300 -0.006 0.000 1.134 99 R CA 1.930 58.056 56.100 0.043 0.000 0.952 99 R CB -0.341 29.970 30.300 0.018 0.000 0.850 99 R HN 0.264 nan 8.270 nan 0.000 0.433 100 E N -0.199 119.992 120.200 -0.016 0.000 2.070 100 E HA -0.195 4.154 4.350 -0.001 0.000 0.197 100 E C 1.978 178.531 176.600 -0.079 0.000 1.004 100 E CA 1.840 58.207 56.400 -0.055 0.000 0.805 100 E CB -0.044 29.624 29.700 -0.053 0.000 0.744 100 E HN 0.168 nan 8.360 nan 0.000 0.451 101 V N 0.923 120.780 119.914 -0.094 0.000 2.392 101 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 101 V C 2.368 178.363 176.094 -0.164 0.000 1.059 101 V CA 2.103 64.307 62.300 -0.160 0.000 1.051 101 V CB -0.483 31.204 31.823 -0.228 0.000 0.658 101 V HN 0.205 nan 8.190 nan 0.000 0.455 102 R N -0.558 119.880 120.500 -0.104 0.000 2.090 102 R HA 0.026 4.366 4.340 -0.001 0.000 0.228 102 R C 1.204 177.466 176.300 -0.063 0.000 1.110 102 R CA 0.597 56.651 56.100 -0.076 0.000 0.973 102 R CB -0.078 30.207 30.300 -0.025 0.000 0.869 102 R HN 0.412 nan 8.270 nan 0.000 0.440 106 V N 1.817 121.768 119.914 0.062 0.000 3.644 106 V HA 0.249 4.368 4.120 -0.001 0.000 0.267 106 V C 0.204 176.395 176.094 0.163 0.000 1.277 106 V CA 0.345 62.715 62.300 0.116 0.000 1.096 106 V CB 0.253 32.112 31.823 0.060 0.000 0.828 106 V HN 0.096 nan 8.190 nan 0.000 0.446 107 L N 1.596 122.915 121.223 0.160 0.000 2.290 107 L HA 0.420 4.759 4.340 -0.001 0.000 0.284 107 L C -0.116 176.928 176.870 0.289 0.000 1.078 107 L CA 0.017 55.022 54.840 0.274 0.000 0.815 107 L CB 0.726 42.906 42.059 0.203 0.000 1.162 107 L HN 0.148 nan 8.230 nan 0.000 0.435 108 N N 2.610 121.533 118.700 0.372 0.000 2.675 108 N HA 0.233 4.972 4.740 -0.001 0.000 0.254 108 N C -1.380 174.136 175.510 0.009 0.000 1.224 108 N CA -0.345 52.821 53.050 0.193 0.000 0.777 108 N CB 0.464 39.077 38.487 0.209 0.000 1.256 108 N HN 0.530 nan 8.380 nan 0.000 0.531 109 H N 2.779 121.709 119.070 -0.233 0.000 2.865 109 H HA 0.391 4.946 4.556 -0.001 0.000 0.362 109 H C -2.357 172.771 175.328 -0.334 0.000 1.114 109 H CA -1.542 54.162 56.048 -0.572 0.000 1.208 109 H CB 2.820 32.098 29.762 -0.805 0.000 1.727 109 H HN 0.274 nan 8.280 nan 0.000 0.534 110 P HA 0.037 nan 4.420 nan 0.000 0.242 110 P C -0.248 177.005 177.300 -0.078 0.000 1.197 110 P CA 0.566 63.532 63.100 -0.223 0.000 0.765 110 P CB 0.316 31.858 31.700 -0.264 0.000 0.936 111 N N -0.438 118.320 118.700 0.098 0.000 2.282 111 N HA 0.252 4.992 4.740 -0.001 0.000 0.240 111 N C -0.086 175.442 175.510 0.030 0.000 1.182 111 N CA -0.103 52.995 53.050 0.080 0.000 0.874 111 N CB 0.471 38.998 38.487 0.066 0.000 1.126 111 N HN 0.129 nan 8.380 nan 0.000 0.516 112 I N 0.966 121.562 120.570 0.043 0.000 2.498 112 I HA 0.239 4.408 4.170 -0.001 0.000 0.290 112 I C 0.052 176.170 176.117 0.003 0.000 1.032 112 I CA -1.444 59.857 61.300 0.002 0.000 1.073 112 I CB 2.155 40.163 38.000 0.014 0.000 1.251 112 I HN -0.166 nan 8.210 nan 0.000 0.426 113 V N 5.234 125.138 119.914 -0.016 0.000 2.540 113 V HA 0.144 4.263 4.120 -0.001 0.000 0.297 113 V C 0.406 176.445 176.094 -0.091 0.000 1.024 113 V CA 0.051 62.325 62.300 -0.043 0.000 1.105 113 V CB 0.662 32.458 31.823 -0.045 0.000 0.938 113 V HN 0.674 nan 8.190 nan 0.000 0.482 114 K N 4.385 124.689 120.400 -0.160 0.000 2.326 114 K HA 0.289 4.608 4.320 -0.001 0.000 0.275 114 K C -0.528 175.760 176.600 -0.520 0.000 1.018 114 K CA -0.455 55.666 56.287 -0.277 0.000 0.962 114 K CB 1.209 33.541 32.500 -0.279 0.000 0.953 114 K HN 0.834 nan 8.250 nan 0.000 0.475 115 L N 4.479 125.536 121.223 -0.275 0.000 2.276 115 L HA 0.228 4.568 4.340 -0.001 0.000 0.286 115 L C 0.045 176.917 176.870 0.004 0.000 1.061 115 L CA 0.429 55.158 54.840 -0.186 0.000 0.807 115 L CB 0.352 42.331 42.059 -0.133 0.000 1.177 115 L HN 0.548 nan 8.230 nan 0.000 0.429 116 F N 1.958 122.049 119.950 0.235 0.000 2.602 116 F HA 0.392 4.918 4.527 -0.001 0.000 0.284 116 F C 0.798 176.766 175.800 0.280 0.000 1.111 116 F CA -0.160 57.979 58.000 0.233 0.000 1.405 116 F CB 0.208 39.287 39.000 0.131 0.000 1.121 116 F HN 0.543 nan 8.300 nan 0.000 0.603 117 E N -0.246 120.210 120.200 0.427 0.000 2.375 117 E HA 0.463 4.812 4.350 -0.001 0.000 0.280 117 E C -1.894 174.834 176.600 0.213 0.000 0.972 117 E CA -0.611 55.999 56.400 0.351 0.000 0.782 117 E CB 2.797 32.696 29.700 0.332 0.000 1.229 117 E HN -0.186 nan 8.360 nan 0.000 0.439 118 V N 4.594 124.618 119.914 0.183 0.000 2.588 118 V HA 0.655 4.774 4.120 -0.001 0.000 0.304 118 V C -1.378 174.785 176.094 0.116 0.000 1.042 118 V CA -0.410 61.947 62.300 0.095 0.000 0.877 118 V CB 1.363 33.175 31.823 -0.019 0.000 0.996 118 V HN 0.628 nan 8.190 nan 0.000 0.425 119 I N 6.088 126.744 120.570 0.145 0.000 2.410 119 I HA 0.532 4.701 4.170 -0.001 0.000 0.286 119 I C -0.207 176.036 176.117 0.210 0.000 1.009 119 I CA -0.383 61.011 61.300 0.156 0.000 1.111 119 I CB 1.747 39.798 38.000 0.085 0.000 1.262 119 I HN 0.625 nan 8.210 nan 0.000 0.443 120 E N 5.165 125.443 120.200 0.130 0.000 2.166 120 E HA 0.537 4.887 4.350 -0.001 0.000 0.275 120 E C -0.481 176.194 176.600 0.125 0.000 0.941 120 E CA -0.586 55.876 56.400 0.103 0.000 0.784 120 E CB 2.417 32.135 29.700 0.030 0.000 1.115 120 E HN 0.660 nan 8.360 nan 0.000 0.399 121 T N -1.180 113.455 114.554 0.135 0.000 2.864 121 T HA 0.251 4.600 4.350 -0.001 0.000 0.289 121 T C 0.855 175.609 174.700 0.091 0.000 1.082 121 T CA -0.794 61.380 62.100 0.123 0.000 1.009 121 T CB 1.591 70.559 68.868 0.167 0.000 1.234 121 T HN 0.365 nan 8.240 nan 0.000 0.526 122 E N 0.285 120.532 120.200 0.078 0.000 2.085 122 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 122 E C 1.718 178.352 176.600 0.056 0.000 0.994 122 E CA 1.331 57.769 56.400 0.065 0.000 0.801 122 E CB -0.007 29.726 29.700 0.054 0.000 0.743 122 E HN 0.567 nan 8.360 nan 0.000 0.453 123 K N -0.464 119.966 120.400 0.050 0.000 2.334 123 K HA 0.078 4.397 4.320 -0.001 0.000 0.195 123 K C 0.176 176.776 176.600 0.001 0.000 1.045 123 K CA 0.545 56.849 56.287 0.027 0.000 1.004 123 K CB 0.967 33.484 32.500 0.028 0.000 0.837 123 K HN -0.040 nan 8.250 nan 0.000 0.510 124 T N 1.113 115.665 114.554 -0.002 0.000 2.893 124 T HA 0.420 4.770 4.350 -0.001 0.000 0.293 124 T C -1.478 173.160 174.700 -0.104 0.000 1.027 124 T CA -0.735 61.297 62.100 -0.114 0.000 0.988 124 T CB 2.179 70.930 68.868 -0.196 0.000 1.043 124 T HN -0.143 nan 8.240 nan 0.000 0.461 125 L N 2.975 124.078 121.223 -0.199 0.000 2.341 125 L HA 0.652 4.991 4.340 -0.001 0.000 0.278 125 L C -1.882 174.857 176.870 -0.219 0.000 1.005 125 L CA -0.849 53.925 54.840 -0.110 0.000 0.818 125 L CB 0.913 42.928 42.059 -0.073 0.000 1.259 125 L HN 0.652 nan 8.230 nan 0.000 0.418 126 Y N 5.546 125.835 120.300 -0.020 0.000 2.328 126 Y HA 0.600 5.149 4.550 -0.001 0.000 0.336 126 Y C -0.751 175.125 175.900 -0.040 0.000 0.960 126 Y CA -0.843 57.241 58.100 -0.026 0.000 1.134 126 Y CB 1.602 40.054 38.460 -0.013 0.000 1.166 126 Y HN 0.308 nan 8.280 nan 0.000 0.464 127 L N 4.794 126.061 121.223 0.074 0.000 2.294 127 L HA 0.515 4.855 4.340 -0.001 0.000 0.283 127 L C -0.142 176.733 176.870 0.009 0.000 1.015 127 L CA -0.569 54.281 54.840 0.017 0.000 0.831 127 L CB 0.964 43.007 42.059 -0.027 0.000 1.217 127 L HN 0.445 nan 8.230 nan 0.000 0.420 131 Y N 2.741 123.088 120.300 0.078 0.000 2.320 131 Y HA 0.699 5.248 4.550 -0.001 0.000 0.334 131 Y C -1.038 174.885 175.900 0.038 0.000 1.055 131 Y CA -0.444 57.682 58.100 0.044 0.000 1.143 131 Y CB 1.604 40.089 38.460 0.042 0.000 1.193 131 Y HN 0.527 nan 8.280 nan 0.000 0.477 132 A N 4.172 126.732 122.820 -0.434 0.000 2.277 132 A HA 0.427 4.746 4.320 -0.001 0.000 0.318 132 A C 0.482 177.629 177.584 -0.727 0.000 1.339 132 A CA -0.058 51.718 52.037 -0.435 0.000 0.875 132 A CB -0.019 18.869 19.000 -0.187 0.000 1.158 132 A HN 0.939 nan 8.150 nan 0.000 0.514 133 S N 1.662 116.900 115.700 -0.770 0.000 2.603 133 S HA 0.055 4.524 4.470 -0.001 0.000 0.220 133 S C 1.340 175.814 174.600 -0.209 0.000 0.967 133 S CA 0.787 58.605 58.200 -0.635 0.000 0.920 133 S CB 0.069 63.072 63.200 -0.329 0.000 0.773 133 S HN 0.978 nan 8.310 nan 0.000 0.529 134 G N 0.710 109.415 108.800 -0.159 0.000 2.985 134 G HA2 0.481 4.441 3.960 -0.001 0.000 0.209 134 G HA3 0.481 4.441 3.960 -0.001 0.000 0.209 134 G C 0.912 175.807 174.900 -0.007 0.000 1.165 134 G CA 0.024 45.093 45.100 -0.051 0.000 0.776 134 G HN 1.089 nan 8.290 nan 0.000 0.541 135 G N 0.098 108.880 108.800 -0.031 0.000 2.698 135 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.233 135 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.233 135 G C -0.265 174.652 174.900 0.028 0.000 1.352 135 G CA -0.310 44.800 45.100 0.017 0.000 0.879 135 G HN 0.494 nan 8.290 nan 0.000 0.567 136 E N -0.812 119.426 120.200 0.063 0.000 2.349 136 E HA 0.409 4.758 4.350 -0.001 0.000 0.265 136 E C 1.464 178.151 176.600 0.145 0.000 1.064 136 E CA -0.372 56.077 56.400 0.081 0.000 0.886 136 E CB 1.806 31.552 29.700 0.078 0.000 1.036 136 E HN 0.348 nan 8.360 nan 0.000 0.413 137 V N 2.255 122.243 119.914 0.124 0.000 2.295 137 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 137 V C 1.821 178.068 176.094 0.256 0.000 1.049 137 V CA 1.805 64.186 62.300 0.136 0.000 1.024 137 V CB -0.579 31.285 31.823 0.069 0.000 0.648 137 V HN 0.720 nan 8.190 nan 0.000 0.447 138 F N 1.885 121.891 119.950 0.093 0.000 2.063 138 F HA -0.304 4.222 4.527 -0.002 0.000 0.298 138 F C 2.175 178.042 175.800 0.113 0.000 1.105 138 F CA 2.354 60.418 58.000 0.107 0.000 1.215 138 F CB -0.701 38.353 39.000 0.091 0.000 0.972 138 F HN 0.271 nan 8.300 nan 0.000 0.483 139 D N -0.732 120.010 120.400 0.570 0.000 2.087 139 D HA -0.271 4.368 4.640 -0.001 0.000 0.192 139 D C 2.118 178.570 176.300 0.254 0.000 0.993 139 D CA 1.979 56.214 54.000 0.392 0.000 0.828 139 D CB -1.271 39.687 40.800 0.263 0.000 0.968 139 D HN 0.475 nan 8.370 nan 0.000 0.448 140 Y N 1.268 121.638 120.300 0.117 0.000 2.102 140 Y HA -0.274 4.275 4.550 -0.001 0.000 0.280 140 Y C 2.141 178.085 175.900 0.073 0.000 1.178 140 Y CA 1.275 59.419 58.100 0.073 0.000 1.146 140 Y CB -0.388 38.084 38.460 0.020 0.000 0.968 140 Y HN -0.096 nan 8.280 nan 0.000 0.504 141 L N -0.675 120.720 121.223 0.286 0.000 2.042 141 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 141 L C 2.716 179.583 176.870 -0.006 0.000 1.076 141 L CA 1.597 56.517 54.840 0.134 0.000 0.749 141 L CB -1.551 40.547 42.059 0.064 0.000 0.893 141 L HN 0.294 nan 8.230 nan 0.000 0.432 142 V N -0.727 119.166 119.914 -0.036 0.000 2.515 142 V HA -0.220 3.900 4.120 -0.001 0.000 0.250 142 V C 2.485 178.553 176.094 -0.044 0.000 1.058 142 V CA 1.499 63.764 62.300 -0.058 0.000 1.064 142 V CB -0.184 31.616 31.823 -0.039 0.000 0.675 142 V HN 0.478 nan 8.190 nan 0.000 0.461 143 A N -1.591 121.204 122.820 -0.041 0.000 1.898 143 A HA -0.135 4.185 4.320 -0.001 0.000 0.214 143 A C 1.896 179.387 177.584 -0.154 0.000 1.183 143 A CA 1.649 53.642 52.037 -0.073 0.000 0.622 143 A CB -0.551 18.426 19.000 -0.039 0.000 0.824 143 A HN 0.693 nan 8.150 nan 0.000 0.444 144 H N -1.592 117.290 119.070 -0.312 0.000 2.648 144 H HA 0.404 4.960 4.556 -0.001 0.000 0.265 144 H C 1.261 176.496 175.328 -0.155 0.000 0.961 144 H CA 0.396 56.274 56.048 -0.284 0.000 1.185 144 H CB 0.408 29.879 29.762 -0.485 0.000 1.449 144 H HN 0.739 nan 8.280 nan 0.000 0.523 145 G N 1.163 109.938 108.800 -0.042 0.000 2.782 145 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.228 145 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.228 145 G C 0.050 174.941 174.900 -0.014 0.000 1.372 145 G CA -0.352 44.718 45.100 -0.050 0.000 0.862 145 G HN 0.605 nan 8.290 nan 0.000 0.547 149 E N 1.090 121.350 120.200 0.100 0.000 2.110 149 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 149 E C 1.522 178.185 176.600 0.105 0.000 0.988 149 E CA 1.307 57.843 56.400 0.226 0.000 0.804 149 E CB 0.206 30.114 29.700 0.347 0.000 0.745 149 E HN 0.358 nan 8.360 nan 0.000 0.458 150 K N 1.228 121.636 120.400 0.013 0.000 2.032 150 K HA -0.254 4.065 4.320 -0.001 0.000 0.209 150 K C 2.078 178.664 176.600 -0.024 0.000 1.048 150 K CA 1.637 57.894 56.287 -0.050 0.000 0.927 150 K CB -0.007 32.470 32.500 -0.038 0.000 0.712 150 K HN 0.060 nan 8.250 nan 0.000 0.441 151 E N -0.346 119.861 120.200 0.010 0.000 2.072 151 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 151 E C 1.845 178.469 176.600 0.040 0.000 0.982 151 E CA 0.795 57.202 56.400 0.013 0.000 0.803 151 E CB -0.097 29.609 29.700 0.010 0.000 0.755 151 E HN 0.420 nan 8.360 nan 0.000 0.453 152 A N 1.921 124.795 122.820 0.091 0.000 1.917 152 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 152 A C 2.195 179.932 177.584 0.255 0.000 1.182 152 A CA 1.883 54.016 52.037 0.159 0.000 0.633 152 A CB -0.684 18.438 19.000 0.204 0.000 0.819 152 A HN 0.272 nan 8.150 nan 0.000 0.448 153 R N -0.391 120.208 120.500 0.165 0.000 2.081 153 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 153 R C 2.290 178.627 176.300 0.060 0.000 1.131 153 R CA 1.559 57.646 56.100 -0.022 0.000 0.960 153 R CB -0.493 29.468 30.300 -0.565 0.000 0.856 153 R HN 0.405 nan 8.270 nan 0.000 0.436 154 A N 1.275 124.120 122.820 0.042 0.000 1.883 154 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 154 A C 2.042 179.656 177.584 0.050 0.000 1.186 154 A CA 1.799 53.863 52.037 0.046 0.000 0.624 154 A CB -0.394 18.624 19.000 0.031 0.000 0.822 154 A HN 0.258 nan 8.150 nan 0.000 0.444 155 K N -1.076 119.363 120.400 0.065 0.000 2.032 155 K HA -0.069 4.250 4.320 -0.001 0.000 0.209 155 K C 1.574 178.260 176.600 0.143 0.000 1.048 155 K CA 1.463 57.791 56.287 0.067 0.000 0.927 155 K CB -0.638 31.888 32.500 0.044 0.000 0.712 155 K HN 0.460 nan 8.250 nan 0.000 0.441 156 F N 1.301 121.279 119.950 0.047 0.000 2.234 156 F HA -0.061 4.465 4.527 -0.002 0.000 0.299 156 F C 1.831 177.668 175.800 0.062 0.000 1.087 156 F CA 1.121 59.164 58.000 0.072 0.000 1.340 156 F CB 0.050 39.167 39.000 0.194 0.000 1.031 156 F HN -0.082 nan 8.300 nan 0.000 0.500 157 R N -0.249 120.304 120.500 0.089 0.000 2.081 157 R HA -0.178 4.161 4.340 -0.001 0.000 0.235 157 R C 2.217 178.464 176.300 -0.088 0.000 1.131 157 R CA 1.776 57.848 56.100 -0.045 0.000 0.960 157 R CB -0.431 29.817 30.300 -0.088 0.000 0.856 157 R HN 0.396 nan 8.270 nan 0.000 0.436 158 Q N 0.216 119.983 119.800 -0.055 0.000 2.084 158 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 158 Q C 2.128 178.060 176.000 -0.114 0.000 0.978 158 Q CA 1.381 57.153 55.803 -0.052 0.000 0.844 158 Q CB -0.071 28.648 28.738 -0.031 0.000 0.898 158 Q HN 0.355 nan 8.270 nan 0.000 0.426 159 I N -0.324 120.151 120.570 -0.159 0.000 2.226 159 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 159 I C 2.135 178.055 176.117 -0.328 0.000 1.100 159 I CA 0.824 61.987 61.300 -0.228 0.000 1.374 159 I CB -0.145 37.742 38.000 -0.189 0.000 1.057 159 I HN 0.034 nan 8.210 nan 0.000 0.413 160 V N -0.348 119.309 119.914 -0.428 0.000 2.379 160 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 160 V C 2.576 178.541 176.094 -0.215 0.000 1.044 160 V CA 2.032 64.112 62.300 -0.368 0.000 1.036 160 V CB -0.474 31.117 31.823 -0.387 0.000 0.664 160 V HN 0.478 nan 8.190 nan 0.000 0.453 161 S N 0.200 115.805 115.700 -0.157 0.000 2.359 161 S HA -0.262 4.207 4.470 -0.001 0.000 0.223 161 S C 2.169 176.627 174.600 -0.237 0.000 1.039 161 S CA 2.013 60.171 58.200 -0.070 0.000 1.042 161 S CB -0.419 62.808 63.200 0.044 0.000 0.915 161 S HN 0.617 nan 8.310 nan 0.000 0.439 162 A N 0.786 123.327 122.820 -0.465 0.000 1.865 162 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 162 A C 2.407 179.771 177.584 -0.367 0.000 1.191 162 A CA 2.110 53.701 52.037 -0.745 0.000 0.623 162 A CB -1.219 17.462 19.000 -0.532 0.000 0.826 162 A HN 0.504 nan 8.150 nan 0.000 0.444 163 V N 0.081 119.805 119.914 -0.316 0.000 2.358 163 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 163 V C 2.744 178.521 176.094 -0.529 0.000 1.047 163 V CA 2.041 64.118 62.300 -0.372 0.000 1.035 163 V CB -0.768 30.843 31.823 -0.354 0.000 0.658 163 V HN 0.665 nan 8.190 nan 0.000 0.452 164 Q N -0.436 119.164 119.800 -0.335 0.000 2.124 164 Q HA -0.250 4.089 4.340 -0.001 0.000 0.202 164 Q C 2.216 178.164 176.000 -0.086 0.000 0.977 164 Q CA 2.109 57.789 55.803 -0.205 0.000 0.850 164 Q CB -0.378 28.334 28.738 -0.045 0.000 0.901 164 Q HN 0.766 nan 8.270 nan 0.000 0.429 165 Y N 0.478 120.676 120.300 -0.170 0.000 2.128 165 Y HA -0.273 4.277 4.550 -0.001 0.000 0.284 165 Y C 2.465 178.309 175.900 -0.093 0.000 1.154 165 Y CA 1.804 59.860 58.100 -0.074 0.000 1.149 165 Y CB -0.778 37.635 38.460 -0.078 0.000 0.976 165 Y HN 0.205 nan 8.280 nan 0.000 0.505 166 C N 0.324 119.465 119.300 -0.264 0.000 2.413 166 C HA -0.229 4.231 4.460 -0.001 0.000 0.276 166 C C 2.532 177.424 174.990 -0.163 0.000 1.248 166 C CA 1.725 60.577 59.018 -0.275 0.000 1.742 166 C CB -1.698 25.963 27.740 -0.131 0.000 2.017 166 C HN 0.679 nan 8.230 nan 0.000 0.481 167 H N 0.544 119.505 119.070 -0.183 0.000 2.456 167 H HA -0.150 4.405 4.556 -0.001 0.000 0.296 167 H C 2.448 177.542 175.328 -0.390 0.000 1.079 167 H CA 1.342 57.270 56.048 -0.201 0.000 1.322 167 H CB -0.144 29.551 29.762 -0.112 0.000 1.388 167 H HN 0.703 nan 8.280 nan 0.000 0.538 168 Q N 1.351 120.999 119.800 -0.253 0.000 2.436 168 Q HA -0.058 4.282 4.340 -0.001 0.000 0.209 168 Q C 1.091 176.718 176.000 -0.623 0.000 0.965 168 Q CA 0.936 56.489 55.803 -0.417 0.000 0.910 168 Q CB 0.058 28.684 28.738 -0.188 0.000 0.980 168 Q HN 0.340 nan 8.270 nan 0.000 0.491 169 K N 0.023 120.133 120.400 -0.483 0.000 2.372 169 K HA 0.127 4.446 4.320 -0.001 0.000 0.200 169 K C -0.741 175.806 176.600 -0.089 0.000 1.022 169 K CA -0.174 55.940 56.287 -0.288 0.000 1.125 169 K CB 0.220 32.575 32.500 -0.242 0.000 0.855 169 K HN 0.125 nan 8.250 nan 0.000 0.524 170 F N 0.002 119.940 119.950 -0.019 0.000 3.048 170 F HA -0.256 4.270 4.527 -0.001 0.000 0.287 170 F C 0.156 175.950 175.800 -0.009 0.000 0.796 170 F CA 0.243 58.235 58.000 -0.013 0.000 1.111 170 F CB -2.252 36.736 39.000 -0.020 0.000 1.320 170 F HN 0.052 nan 8.300 nan 0.000 0.430 171 I N 0.893 121.508 120.570 0.074 0.000 2.352 171 I HA 0.338 4.507 4.170 -0.001 0.000 0.290 171 I C 0.290 176.479 176.117 0.120 0.000 1.036 171 I CA -0.510 60.824 61.300 0.057 0.000 1.336 171 I CB 1.132 39.127 38.000 -0.008 0.000 1.407 171 I HN -0.005 nan 8.210 nan 0.000 0.497 172 V N 6.529 126.506 119.914 0.105 0.000 2.581 172 V HA 0.264 4.383 4.120 -0.001 0.000 0.303 172 V C 0.746 176.910 176.094 0.117 0.000 1.041 172 V CA -0.192 62.200 62.300 0.153 0.000 0.907 172 V CB 1.723 33.581 31.823 0.059 0.000 0.994 172 V HN 0.762 nan 8.190 nan 0.000 0.442 173 H N 4.584 123.706 119.070 0.086 0.000 2.355 173 H HA 0.145 4.700 4.556 -0.001 0.000 0.303 173 H C 1.886 177.245 175.328 0.052 0.000 1.061 173 H CA 1.761 57.837 56.048 0.047 0.000 1.368 173 H CB 0.431 30.209 29.762 0.027 0.000 1.412 173 H HN 0.869 nan 8.280 nan 0.000 0.523 174 R N -0.214 120.434 120.500 0.248 0.000 3.606 174 R HA -0.172 4.167 4.340 -0.001 0.000 0.439 174 R C -0.889 175.575 176.300 0.273 0.000 0.585 174 R CA 1.719 57.921 56.100 0.171 0.000 1.521 174 R CB -1.298 29.075 30.300 0.121 0.000 2.112 174 R HN 0.558 nan 8.270 nan 0.000 0.375 175 D N -0.037 120.578 120.400 0.359 0.000 2.945 175 D HA 0.159 4.798 4.640 -0.001 0.000 0.340 175 D C -0.554 175.842 176.300 0.159 0.000 1.240 175 D CA -0.558 53.608 54.000 0.276 0.000 0.749 175 D CB 0.150 41.078 40.800 0.213 0.000 1.217 175 D HN -0.028 nan 8.370 nan 0.000 0.514 176 L N 0.830 122.040 121.223 -0.022 0.000 2.485 176 L HA 0.365 4.704 4.340 -0.001 0.000 0.275 176 L C 0.458 177.133 176.870 -0.325 0.000 1.207 176 L CA 0.893 55.517 54.840 -0.360 0.000 0.855 176 L CB -0.068 41.803 42.059 -0.312 0.000 1.114 176 L HN 0.268 nan 8.230 nan 0.000 0.485 177 K N 1.533 121.664 120.400 -0.448 0.000 2.571 177 K HA 0.488 4.807 4.320 -0.001 0.000 0.289 177 K C 0.486 176.804 176.600 -0.470 0.000 1.028 177 K CA -0.235 55.572 56.287 -0.800 0.000 0.895 177 K CB 1.479 33.660 32.500 -0.532 0.000 1.534 177 K HN 0.423 nan 8.250 nan 0.000 0.421 178 A N 1.027 123.612 122.820 -0.392 0.000 1.869 178 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 178 A C 1.624 179.215 177.584 0.013 0.000 1.203 178 A CA 2.396 54.474 52.037 0.068 0.000 0.638 178 A CB -0.706 18.574 19.000 0.467 0.000 0.831 178 A HN 0.834 nan 8.150 nan 0.000 0.450 179 E N 0.169 120.323 120.200 -0.075 0.000 2.197 179 E HA -0.233 4.116 4.350 -0.001 0.000 0.205 179 E C 1.395 177.953 176.600 -0.071 0.000 1.029 179 E CA 1.943 58.280 56.400 -0.106 0.000 0.828 179 E CB -0.492 29.134 29.700 -0.122 0.000 0.737 179 E HN 0.844 nan 8.360 nan 0.000 0.464 180 N N -0.616 118.031 118.700 -0.089 0.000 2.398 180 N HA 0.110 4.849 4.740 -0.001 0.000 0.188 180 N C -0.672 174.799 175.510 -0.066 0.000 1.122 180 N CA -0.079 52.927 53.050 -0.073 0.000 0.866 180 N CB 0.341 38.759 38.487 -0.114 0.000 0.970 180 N HN 0.039 nan 8.380 nan 0.000 0.462 181 L N 1.717 122.912 121.223 -0.048 0.000 2.295 181 L HA 0.468 4.807 4.340 -0.001 0.000 0.281 181 L C -0.562 176.296 176.870 -0.018 0.000 1.018 181 L CA -0.425 54.395 54.840 -0.034 0.000 0.841 181 L CB 1.108 43.157 42.059 -0.017 0.000 1.218 181 L HN -0.074 nan 8.230 nan 0.000 0.424 182 L N 3.601 124.804 121.223 -0.033 0.000 2.331 182 L HA 0.659 4.998 4.340 -0.001 0.000 0.268 182 L C -0.432 176.405 176.870 -0.055 0.000 1.015 182 L CA -0.910 53.908 54.840 -0.038 0.000 0.807 182 L CB 2.130 44.160 42.059 -0.047 0.000 1.293 182 L HN 0.452 nan 8.230 nan 0.000 0.451 183 L N 0.536 121.718 121.223 -0.068 0.000 2.362 183 L HA 0.374 4.713 4.340 -0.001 0.000 0.271 183 L C -0.792 176.020 176.870 -0.097 0.000 1.002 183 L CA -0.881 53.910 54.840 -0.082 0.000 0.818 183 L CB 2.074 44.082 42.059 -0.086 0.000 1.298 183 L HN 0.620 nan 8.230 nan 0.000 0.420 184 D N 1.751 122.102 120.400 -0.081 0.000 2.478 184 D HA 0.243 4.882 4.640 -0.001 0.000 0.269 184 D C 0.955 177.215 176.300 -0.066 0.000 1.232 184 D CA -0.279 53.672 54.000 -0.083 0.000 1.059 184 D CB 1.038 41.816 40.800 -0.037 0.000 1.104 184 D HN 0.489 nan 8.370 nan 0.000 0.566 185 A N -0.437 122.355 122.820 -0.047 0.000 2.076 185 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 185 A C 0.626 178.204 177.584 -0.009 0.000 1.160 185 A CA 1.132 53.157 52.037 -0.020 0.000 0.653 185 A CB -0.564 18.439 19.000 0.006 0.000 0.801 185 A HN 0.565 nan 8.150 nan 0.000 0.455 189 I N 1.460 121.998 120.570 -0.053 0.000 2.710 189 I HA 0.014 4.184 4.170 -0.001 0.000 0.286 189 I C 0.430 176.521 176.117 -0.042 0.000 1.181 189 I CA 0.612 61.881 61.300 -0.052 0.000 1.430 189 I CB -0.080 37.892 38.000 -0.047 0.000 1.367 189 I HN 0.178 nan 8.210 nan 0.000 0.577 190 K N 7.507 127.881 120.400 -0.045 0.000 2.502 190 K HA 0.514 4.833 4.320 -0.001 0.000 0.254 190 K C -0.617 175.958 176.600 -0.041 0.000 0.947 190 K CA -0.634 55.632 56.287 -0.035 0.000 0.834 190 K CB 2.349 34.829 32.500 -0.034 0.000 1.112 190 K HN 0.440 nan 8.250 nan 0.000 0.427 191 I N 2.532 123.076 120.570 -0.043 0.000 2.371 191 I HA 0.175 4.344 4.170 -0.001 0.000 0.290 191 I C 0.654 176.763 176.117 -0.013 0.000 1.028 191 I CA -0.171 61.103 61.300 -0.043 0.000 1.345 191 I CB 1.291 39.253 38.000 -0.064 0.000 1.407 191 I HN 0.611 nan 8.210 nan 0.000 0.501 207 D N 3.126 123.524 120.400 -0.003 0.000 2.668 207 D HA 0.644 5.283 4.640 -0.001 0.000 0.249 207 D C 1.025 177.239 176.300 -0.144 0.000 1.150 207 D CA -0.033 53.930 54.000 -0.063 0.000 1.090 207 D CB 0.820 41.606 40.800 -0.023 0.000 1.244 207 D HN 0.312 nan 8.370 nan 0.000 0.636 208 A N -1.251 121.363 122.820 -0.344 0.000 2.216 208 A HA 0.059 4.378 4.320 -0.001 0.000 0.214 208 A C 1.051 178.335 177.584 -0.500 0.000 1.160 208 A CA 0.674 52.429 52.037 -0.470 0.000 0.725 208 A CB -1.028 17.610 19.000 -0.604 0.000 0.784 208 A HN 0.433 nan 8.150 nan 0.000 0.472 209 F N -1.195 118.777 119.950 0.038 0.000 2.721 209 F HA 0.183 4.709 4.527 -0.001 0.000 0.301 209 F C 1.024 176.866 175.800 0.070 0.000 1.096 209 F CA -1.301 56.730 58.000 0.053 0.000 1.308 209 F CB -0.886 38.142 39.000 0.046 0.000 1.086 209 F HN -0.014 nan 8.300 nan 0.000 0.587 210 C N 1.619 121.011 119.300 0.154 0.000 2.634 210 C HA 0.402 4.861 4.460 -0.001 0.000 0.418 210 C C 1.920 177.003 174.990 0.155 0.000 1.373 210 C CA 0.454 59.554 59.018 0.136 0.000 1.756 210 C CB -0.380 27.402 27.740 0.071 0.000 2.589 210 C HN 0.943 nan 8.230 nan 0.000 0.602 211 G N 2.390 111.319 108.800 0.215 0.000 2.228 211 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.270 211 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.270 211 G C 1.090 176.213 174.900 0.372 0.000 0.976 211 G CA 0.804 46.087 45.100 0.304 0.000 0.636 211 G HN 1.167 nan 8.290 nan 0.000 0.542 212 A N 0.976 123.975 122.820 0.298 0.000 1.872 212 A HA 0.313 4.632 4.320 -0.001 0.000 0.214 212 A C 0.642 178.447 177.584 0.369 0.000 1.187 212 A CA 2.270 54.497 52.037 0.317 0.000 0.614 212 A CB -0.949 18.201 19.000 0.250 0.000 0.826 212 A HN 0.455 nan 8.150 nan 0.000 0.442 213 P HA -0.085 nan 4.420 nan 0.000 0.216 213 P C -1.494 175.999 177.300 0.322 0.000 1.150 213 P CA 1.429 64.714 63.100 0.308 0.000 0.837 213 P CB -0.824 31.037 31.700 0.268 0.000 0.786 214 P HA -0.127 nan 4.420 nan 0.000 0.225 214 P C 0.563 177.924 177.300 0.101 0.000 1.148 214 P CA 1.281 64.473 63.100 0.153 0.000 0.779 214 P CB -0.518 31.189 31.700 0.012 0.000 0.780 215 Y N -1.308 119.177 120.300 0.308 0.000 2.458 215 Y HA 0.390 4.939 4.550 -0.001 0.000 0.256 215 Y C 1.330 177.473 175.900 0.404 0.000 1.159 215 Y CA -0.578 57.727 58.100 0.342 0.000 1.261 215 Y CB -0.457 38.150 38.460 0.244 0.000 1.119 215 Y HN -0.184 nan 8.280 nan 0.000 0.524 216 A N 1.267 124.356 122.820 0.448 0.000 2.440 216 A HA 0.578 4.897 4.320 -0.001 0.000 0.251 216 A C 0.602 178.276 177.584 0.149 0.000 1.089 216 A CA -0.072 52.147 52.037 0.303 0.000 0.779 216 A CB -0.169 18.877 19.000 0.076 0.000 1.022 216 A HN 0.328 nan 8.150 nan 0.000 0.492 217 A N 4.046 126.892 122.820 0.043 0.000 2.366 217 A HA 0.584 4.903 4.320 -0.001 0.000 0.249 217 A C -1.129 176.162 177.584 -0.487 0.000 1.084 217 A CA -1.112 50.510 52.037 -0.691 0.000 0.794 217 A CB -0.070 18.712 19.000 -0.364 0.000 1.034 217 A HN 0.631 nan 8.150 nan 0.000 0.491 218 P HA -0.157 nan 4.420 nan 0.000 0.219 218 P C 1.002 178.227 177.300 -0.125 0.000 1.150 218 P CA 1.367 64.271 63.100 -0.326 0.000 0.814 218 P CB -0.024 31.393 31.700 -0.472 0.000 0.787 219 E N 0.418 120.536 120.200 -0.135 0.000 2.219 219 E HA -0.195 4.154 4.350 -0.001 0.000 0.198 219 E C 1.990 178.568 176.600 -0.037 0.000 0.998 219 E CA 0.830 57.209 56.400 -0.035 0.000 0.818 219 E CB -1.382 28.319 29.700 0.002 0.000 0.741 219 E HN 0.215 nan 8.360 nan 0.000 0.477 220 L N 0.336 121.479 121.223 -0.133 0.000 2.079 220 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 220 L C 2.010 178.553 176.870 -0.544 0.000 1.081 220 L CA 1.622 56.140 54.840 -0.537 0.000 0.752 220 L CB -0.344 41.072 42.059 -1.072 0.000 0.896 220 L HN -0.029 nan 8.230 nan 0.000 0.433 221 F N -1.612 118.263 119.950 -0.125 0.000 2.776 221 F HA 0.116 4.642 4.527 -0.002 0.000 0.300 221 F C 1.966 177.715 175.800 -0.085 0.000 1.116 221 F CA 0.136 58.070 58.000 -0.110 0.000 1.375 221 F CB -0.248 38.682 39.000 -0.116 0.000 1.109 221 F HN 0.103 nan 8.300 nan 0.000 0.585 222 Q N 0.049 119.878 119.800 0.048 0.000 2.220 222 Q HA 0.249 4.588 4.340 -0.001 0.000 0.205 222 Q C 1.746 177.745 176.000 -0.001 0.000 0.865 222 Q CA 0.588 56.405 55.803 0.023 0.000 0.960 222 Q CB 0.455 29.197 28.738 0.006 0.000 1.097 222 Q HN 0.504 nan 8.270 nan 0.000 0.493 223 G N 1.611 110.400 108.800 -0.018 0.000 2.196 223 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.268 223 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.268 223 G C 0.269 175.159 174.900 -0.017 0.000 0.975 223 G CA 0.498 45.584 45.100 -0.025 0.000 0.648 223 G HN 0.111 nan 8.290 nan 0.000 0.538 224 K N 0.212 120.606 120.400 -0.010 0.000 2.126 224 K HA 0.511 4.830 4.320 -0.001 0.000 0.257 224 K C 0.691 177.306 176.600 0.024 0.000 1.007 224 K CA -0.892 55.397 56.287 0.003 0.000 0.928 224 K CB 0.649 33.149 32.500 0.001 0.000 1.013 224 K HN 0.183 nan 8.250 nan 0.000 0.473 225 K N 0.514 120.929 120.400 0.025 0.000 2.440 225 K HA -0.059 4.260 4.320 -0.001 0.000 0.270 225 K C -0.615 176.038 176.600 0.089 0.000 0.980 225 K CA 0.574 56.887 56.287 0.044 0.000 0.953 225 K CB 0.043 32.554 32.500 0.019 0.000 0.925 225 K HN 0.467 nan 8.250 nan 0.000 0.497 226 Y N 3.042 123.313 120.300 -0.048 0.000 2.511 226 Y HA 0.186 4.735 4.550 -0.002 0.000 0.356 226 Y C -0.868 175.018 175.900 -0.023 0.000 1.002 226 Y CA -0.352 57.718 58.100 -0.050 0.000 1.127 226 Y CB 0.288 38.702 38.460 -0.076 0.000 1.137 226 Y HN 0.766 nan 8.280 nan 0.000 0.652 227 D N -0.949 119.412 120.400 -0.066 0.000 2.497 227 D HA 0.215 4.854 4.640 -0.001 0.000 0.256 227 D C 0.905 177.157 176.300 -0.079 0.000 1.273 227 D CA -0.011 53.957 54.000 -0.054 0.000 0.812 227 D CB -0.204 40.596 40.800 0.000 0.000 1.190 227 D HN 0.404 nan 8.370 nan 0.000 0.524 228 G N 1.663 110.397 108.800 -0.111 0.000 2.569 228 G HA2 0.361 4.320 3.960 -0.001 0.000 0.249 228 G HA3 0.361 4.320 3.960 -0.001 0.000 0.249 228 G C -1.174 173.644 174.900 -0.137 0.000 1.216 228 G CA -1.056 43.983 45.100 -0.102 0.000 0.845 228 G HN -0.132 nan 8.290 nan 0.000 0.568 229 P HA -0.187 nan 4.420 nan 0.000 0.218 229 P C 1.492 178.687 177.300 -0.176 0.000 1.146 229 P CA 1.389 64.216 63.100 -0.456 0.000 0.820 229 P CB 0.183 31.428 31.700 -0.758 0.000 0.778 230 E N 0.096 120.243 120.200 -0.087 0.000 2.268 230 E HA -0.081 4.269 4.350 -0.001 0.000 0.195 230 E C 1.890 178.526 176.600 0.060 0.000 0.995 230 E CA 0.758 57.170 56.400 0.020 0.000 0.836 230 E CB -1.357 28.354 29.700 0.018 0.000 0.763 230 E HN 0.105 nan 8.360 nan 0.000 0.491 231 V N 2.426 122.311 119.914 -0.049 0.000 2.307 231 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 231 V C 1.865 178.016 176.094 0.095 0.000 1.045 231 V CA 2.280 64.517 62.300 -0.104 0.000 1.024 231 V CB -0.528 31.030 31.823 -0.441 0.000 0.651 231 V HN 0.163 nan 8.190 nan 0.000 0.449 232 D N -0.087 120.388 120.400 0.126 0.000 2.149 232 D HA -0.144 4.495 4.640 -0.001 0.000 0.198 232 D C 2.121 178.567 176.300 0.243 0.000 0.990 232 D CA 1.319 55.443 54.000 0.206 0.000 0.839 232 D CB -0.329 40.664 40.800 0.321 0.000 0.948 232 D HN 0.333 nan 8.370 nan 0.000 0.460 233 V N 0.766 120.859 119.914 0.297 0.000 2.343 233 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 233 V C 2.194 178.530 176.094 0.405 0.000 1.051 233 V CA 1.398 63.937 62.300 0.397 0.000 1.036 233 V CB -0.538 31.500 31.823 0.358 0.000 0.654 233 V HN 0.402 nan 8.190 nan 0.000 0.451 234 W N 1.082 122.496 121.300 0.190 0.000 2.355 234 W HA -0.203 4.456 4.660 -0.001 0.000 0.309 234 W C 2.562 179.175 176.519 0.156 0.000 1.206 234 W CA 2.055 59.506 57.345 0.177 0.000 1.284 234 W CB -0.489 29.044 29.460 0.122 0.000 1.145 234 W HN 0.319 nan 8.180 nan 0.000 0.502 235 S N 1.275 117.195 115.700 0.366 0.000 2.365 235 S HA -0.227 4.242 4.470 -0.001 0.000 0.225 235 S C 1.766 176.421 174.600 0.091 0.000 1.039 235 S CA 1.625 59.998 58.200 0.287 0.000 1.033 235 S CB -0.752 62.609 63.200 0.268 0.000 0.887 235 S HN 0.096 nan 8.310 nan 0.000 0.447 236 L N 1.551 122.757 121.223 -0.029 0.000 2.042 236 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 236 L C 2.611 179.189 176.870 -0.488 0.000 1.076 236 L CA 1.877 56.580 54.840 -0.228 0.000 0.749 236 L CB -1.978 39.854 42.059 -0.379 0.000 0.893 236 L HN 0.410 nan 8.230 nan 0.000 0.432 237 G N -1.299 107.153 108.800 -0.580 0.000 2.440 237 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 237 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 237 G C 1.706 176.372 174.900 -0.389 0.000 1.154 237 G CA 1.068 45.876 45.100 -0.486 0.000 0.767 237 G HN 0.307 nan 8.290 nan 0.000 0.552 238 V N 0.965 120.702 119.914 -0.296 0.000 2.358 238 V HA -0.097 4.022 4.120 -0.001 0.000 0.246 238 V C 2.768 178.805 176.094 -0.096 0.000 1.047 238 V CA 1.329 63.492 62.300 -0.229 0.000 1.035 238 V CB -0.342 31.378 31.823 -0.173 0.000 0.658 238 V HN 0.386 nan 8.190 nan 0.000 0.452 239 I N -0.503 120.086 120.570 0.033 0.000 2.099 239 I HA -0.298 3.871 4.170 -0.001 0.000 0.239 239 I C 2.465 178.515 176.117 -0.111 0.000 1.066 239 I CA 1.667 63.025 61.300 0.097 0.000 1.324 239 I CB -0.403 37.700 38.000 0.172 0.000 1.037 239 I HN 0.257 nan 8.210 nan 0.000 0.401 240 L N -0.176 120.807 121.223 -0.399 0.000 1.997 240 L HA -0.340 4.000 4.340 -0.001 0.000 0.216 240 L C 2.753 179.346 176.870 -0.463 0.000 1.074 240 L CA 2.100 56.457 54.840 -0.805 0.000 0.763 240 L CB -0.557 40.822 42.059 -1.134 0.000 0.890 240 L HN 0.279 nan 8.230 nan 0.000 0.434 241 Y N 0.827 120.837 120.300 -0.482 0.000 2.165 241 Y HA -0.333 4.217 4.550 -0.001 0.000 0.286 241 Y C 2.894 178.624 175.900 -0.284 0.000 1.155 241 Y CA 2.540 60.387 58.100 -0.421 0.000 1.164 241 Y CB -0.431 37.725 38.460 -0.507 0.000 0.978 241 Y HN 0.466 nan 8.280 nan 0.000 0.513 242 T N -1.688 112.860 114.554 -0.010 0.000 2.737 242 T HA -0.218 4.131 4.350 -0.001 0.000 0.265 242 T C 2.017 176.673 174.700 -0.073 0.000 1.038 242 T CA 1.655 63.747 62.100 -0.013 0.000 1.144 242 T CB -1.008 67.885 68.868 0.042 0.000 0.866 242 T HN 0.401 nan 8.240 nan 0.000 0.434 243 L N 1.599 122.772 121.223 -0.084 0.000 2.051 243 L HA -0.092 4.247 4.340 -0.001 0.000 0.214 243 L C 2.977 179.790 176.870 -0.094 0.000 1.076 243 L CA 1.879 56.678 54.840 -0.068 0.000 0.758 243 L CB -0.853 41.161 42.059 -0.075 0.000 0.890 243 L HN 0.415 nan 8.230 nan 0.000 0.433 244 V N -5.073 114.729 119.914 -0.186 0.000 3.506 244 V HA 0.064 4.183 4.120 -0.001 0.000 0.263 244 V C 1.984 177.993 176.094 -0.140 0.000 1.203 244 V CA 1.055 63.260 62.300 -0.158 0.000 1.133 244 V CB 0.420 32.118 31.823 -0.208 0.000 0.802 244 V HN 0.465 nan 8.190 nan 0.000 0.459 245 S N -0.628 114.936 115.700 -0.226 0.000 2.593 245 S HA 0.423 4.893 4.470 -0.001 0.000 0.235 245 S C 1.776 176.321 174.600 -0.092 0.000 1.059 245 S CA 0.982 59.084 58.200 -0.164 0.000 0.953 245 S CB 0.530 63.424 63.200 -0.510 0.000 0.897 245 S HN 1.795 nan 8.310 nan 0.000 0.507 246 G N 1.353 110.096 108.800 -0.095 0.000 2.153 246 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.252 246 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.252 246 G C 0.137 175.002 174.900 -0.057 0.000 0.994 246 G CA 0.615 45.675 45.100 -0.067 0.000 0.698 246 G HN 1.710 nan 8.290 nan 0.000 0.521 247 S N -1.753 113.937 115.700 -0.017 0.000 2.705 247 S HA 0.822 5.291 4.470 -0.001 0.000 0.280 247 S C -0.481 174.175 174.600 0.093 0.000 1.174 247 S CA -1.154 57.055 58.200 0.015 0.000 0.823 247 S CB 1.936 65.155 63.200 0.032 0.000 1.162 247 S HN 0.701 nan 8.310 nan 0.000 0.487 248 L N 1.815 123.041 121.223 0.005 0.000 2.357 248 L HA 0.455 4.794 4.340 -0.001 0.000 0.273 248 L C -1.285 175.369 176.870 -0.359 0.000 1.080 248 L CA -2.122 52.640 54.840 -0.130 0.000 0.803 248 L CB 1.158 43.132 42.059 -0.140 0.000 1.174 248 L HN 0.583 nan 8.230 nan 0.000 0.443 249 P HA -0.062 nan 4.420 nan 0.000 0.220 249 P C -0.206 176.414 177.300 -1.133 0.000 1.152 249 P CA 1.133 63.261 63.100 -1.620 0.000 0.812 249 P CB 0.240 30.615 31.700 -2.210 0.000 0.792 250 F N -0.035 119.768 119.950 -0.245 0.000 2.493 250 F HA 0.601 5.128 4.527 -0.001 0.000 0.329 250 F C 0.310 176.069 175.800 -0.069 0.000 1.126 250 F CA -0.833 57.115 58.000 -0.087 0.000 0.937 250 F CB 1.470 40.479 39.000 0.015 0.000 1.146 250 F HN -0.238 nan 8.300 nan 0.000 0.442 251 D N 0.409 120.873 120.400 0.106 0.000 2.626 251 D HA 0.783 5.422 4.640 -0.001 0.000 0.278 251 D C -0.744 175.590 176.300 0.058 0.000 1.211 251 D CA -0.367 53.674 54.000 0.067 0.000 0.903 251 D CB 2.621 43.437 40.800 0.027 0.000 1.408 251 D HN 0.793 nan 8.370 nan 0.000 0.454 252 G N -0.183 108.645 108.800 0.047 0.000 2.523 252 G HA2 0.269 4.228 3.960 -0.001 0.000 0.291 252 G HA3 0.269 4.228 3.960 -0.001 0.000 0.291 252 G C -0.448 174.471 174.900 0.032 0.000 1.450 252 G CA -0.368 44.750 45.100 0.030 0.000 0.790 252 G HN 0.346 nan 8.290 nan 0.000 0.496 253 Q N -0.787 119.027 119.800 0.022 0.000 2.389 253 Q HA 0.146 4.485 4.340 -0.001 0.000 0.204 253 Q C 0.590 176.603 176.000 0.023 0.000 0.944 253 Q CA 1.241 57.059 55.803 0.025 0.000 0.908 253 Q CB 0.130 28.879 28.738 0.019 0.000 1.002 253 Q HN 0.659 nan 8.270 nan 0.000 0.493 254 N N -3.139 115.568 118.700 0.013 0.000 2.825 254 N HA 0.146 4.885 4.740 -0.001 0.000 0.253 254 N C -0.058 175.449 175.510 -0.006 0.000 1.426 254 N CA -0.724 52.331 53.050 0.007 0.000 0.851 254 N CB 0.204 38.689 38.487 -0.002 0.000 1.470 254 N HN -0.275 nan 8.380 nan 0.000 0.517 255 L N -0.021 121.198 121.223 -0.007 0.000 1.997 255 L HA -0.208 4.131 4.340 -0.001 0.000 0.216 255 L C 2.293 179.109 176.870 -0.091 0.000 1.074 255 L CA 2.020 56.846 54.840 -0.023 0.000 0.763 255 L CB -0.780 41.279 42.059 -0.001 0.000 0.890 255 L HN 0.858 nan 8.230 nan 0.000 0.434 256 K N 0.089 120.446 120.400 -0.073 0.000 2.044 256 K HA -0.255 4.064 4.320 -0.001 0.000 0.210 256 K C 2.016 178.548 176.600 -0.114 0.000 1.049 256 K CA 1.897 58.127 56.287 -0.095 0.000 0.927 256 K CB -0.049 32.415 32.500 -0.059 0.000 0.713 256 K HN 0.311 nan 8.250 nan 0.000 0.443 257 E N 0.480 120.635 120.200 -0.075 0.000 2.072 257 E HA -0.155 4.195 4.350 -0.001 0.000 0.190 257 E C 2.105 178.660 176.600 -0.075 0.000 0.982 257 E CA 0.479 56.844 56.400 -0.058 0.000 0.803 257 E CB -0.008 29.677 29.700 -0.025 0.000 0.755 257 E HN 0.282 nan 8.360 nan 0.000 0.453 258 L N 1.557 122.732 121.223 -0.081 0.000 2.042 258 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 258 L C 2.523 179.242 176.870 -0.252 0.000 1.076 258 L CA 1.812 56.600 54.840 -0.086 0.000 0.749 258 L CB -0.683 41.355 42.059 -0.035 0.000 0.893 258 L HN 0.158 nan 8.230 nan 0.000 0.432 259 R N 0.007 120.229 120.500 -0.463 0.000 2.073 259 R HA -0.189 4.150 4.340 -0.001 0.000 0.234 259 R C 2.308 178.344 176.300 -0.440 0.000 1.134 259 R CA 2.030 57.638 56.100 -0.819 0.000 0.952 259 R CB -0.268 29.493 30.300 -0.898 0.000 0.850 259 R HN 0.546 nan 8.270 nan 0.000 0.433 260 E N 1.149 121.199 120.200 -0.251 0.000 2.097 260 E HA -0.273 4.076 4.350 -0.001 0.000 0.196 260 E C 2.015 178.561 176.600 -0.089 0.000 1.000 260 E CA 1.858 58.175 56.400 -0.139 0.000 0.804 260 E CB -0.514 29.137 29.700 -0.082 0.000 0.740 260 E HN 0.430 nan 8.360 nan 0.000 0.454 261 R N -0.483 119.986 120.500 -0.051 0.000 2.070 261 R HA -0.026 4.313 4.340 -0.001 0.000 0.233 261 R C 2.646 178.949 176.300 0.005 0.000 1.137 261 R CA 1.393 57.542 56.100 0.081 0.000 0.945 261 R CB -0.812 29.600 30.300 0.188 0.000 0.845 261 R HN 0.364 nan 8.270 nan 0.000 0.430 262 V N 1.007 120.788 119.914 -0.220 0.000 2.282 262 V HA -0.267 3.852 4.120 -0.001 0.000 0.249 262 V C 2.197 178.101 176.094 -0.317 0.000 1.057 262 V CA 1.890 63.892 62.300 -0.497 0.000 1.032 262 V CB -0.492 31.132 31.823 -0.331 0.000 0.645 262 V HN 0.302 nan 8.190 nan 0.000 0.447 263 L N -0.263 120.835 121.223 -0.208 0.000 2.201 263 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 263 L C 2.972 179.814 176.870 -0.047 0.000 1.105 263 L CA 1.596 56.361 54.840 -0.124 0.000 0.775 263 L CB -0.664 41.329 42.059 -0.110 0.000 0.913 263 L HN 0.412 nan 8.230 nan 0.000 0.440 264 R N 0.262 120.754 120.500 -0.013 0.000 2.200 264 R HA 0.147 4.486 4.340 -0.001 0.000 0.208 264 R C 1.872 178.243 176.300 0.117 0.000 1.033 264 R CA 0.888 57.014 56.100 0.044 0.000 1.000 264 R CB -1.344 28.985 30.300 0.049 0.000 0.906 264 R HN 0.472 nan 8.270 nan 0.000 0.462 265 G N 0.687 109.589 108.800 0.169 0.000 2.180 265 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.263 265 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.263 265 G C 0.290 175.511 174.900 0.536 0.000 0.989 265 G CA 1.047 46.375 45.100 0.381 0.000 0.692 265 G HN 0.985 nan 8.290 nan 0.000 0.526 266 K N -0.319 120.308 120.400 0.377 0.000 2.159 266 K HA 0.717 5.036 4.320 -0.001 0.000 0.266 266 K C -0.087 176.545 176.600 0.054 0.000 0.975 266 K CA -1.120 55.215 56.287 0.080 0.000 0.865 266 K CB 0.911 33.400 32.500 -0.019 0.000 1.087 266 K HN 0.673 nan 8.250 nan 0.000 0.446 267 Y N -1.348 118.884 120.300 -0.112 0.000 2.576 267 Y HA 0.700 5.250 4.550 -0.001 0.000 0.346 267 Y C -0.139 175.666 175.900 -0.157 0.000 1.018 267 Y CA -1.508 56.388 58.100 -0.341 0.000 1.050 267 Y CB 0.595 38.595 38.460 -0.767 0.000 1.280 267 Y HN 0.686 nan 8.280 nan 0.000 0.474 268 R N 2.044 122.586 120.500 0.069 0.000 2.347 268 R HA 0.535 4.874 4.340 -0.001 0.000 0.304 268 R C -0.653 175.769 176.300 0.204 0.000 1.072 268 R CA -0.432 55.716 56.100 0.081 0.000 0.980 268 R CB -0.864 29.468 30.300 0.053 0.000 0.986 268 R HN 0.808 nan 8.270 nan 0.000 0.448 269 I N 4.938 125.560 120.570 0.086 0.000 2.379 269 I HA 0.181 4.350 4.170 -0.001 0.000 0.290 269 I C -1.702 174.334 176.117 -0.134 0.000 1.063 269 I CA -1.612 59.704 61.300 0.026 0.000 1.351 269 I CB 1.385 39.383 38.000 -0.004 0.000 1.410 269 I HN 0.574 nan 8.210 nan 0.000 0.505 270 P HA 0.000 nan 4.420 nan 0.000 0.269 270 P C 0.602 177.480 177.300 -0.704 0.000 1.209 270 P CA -0.332 62.354 63.100 -0.689 0.000 0.776 270 P CB 0.335 31.265 31.700 -1.283 0.000 0.876 271 F N 1.375 121.036 119.950 -0.483 0.000 2.269 271 F HA -0.080 4.446 4.527 -0.002 0.000 0.301 271 F C 0.796 176.473 175.800 -0.205 0.000 1.082 271 F CA 0.045 57.897 58.000 -0.246 0.000 1.360 271 F CB -1.813 37.130 39.000 -0.094 0.000 1.041 271 F HN 0.247 nan 8.300 nan 0.000 0.512 275 T N -1.405 113.177 114.554 0.047 0.000 2.867 275 T HA -0.037 4.312 4.350 -0.001 0.000 0.268 275 T C 1.041 175.770 174.700 0.048 0.000 1.057 275 T CA 1.847 63.968 62.100 0.036 0.000 1.136 275 T CB -0.823 68.071 68.868 0.043 0.000 0.874 275 T HN 0.547 nan 8.240 nan 0.000 0.466 276 D N 0.635 121.101 120.400 0.109 0.000 2.092 276 D HA -0.083 4.556 4.640 -0.001 0.000 0.193 276 D C 2.357 178.688 176.300 0.053 0.000 0.994 276 D CA 1.085 55.192 54.000 0.179 0.000 0.828 276 D CB -0.995 40.021 40.800 0.360 0.000 0.963 276 D HN 0.483 nan 8.370 nan 0.000 0.450 277 C N 1.023 120.240 119.300 -0.139 0.000 2.436 277 C HA -0.116 4.343 4.460 -0.001 0.000 0.277 277 C C 2.518 177.285 174.990 -0.372 0.000 1.241 277 C CA 0.890 59.495 59.018 -0.688 0.000 1.721 277 C CB -0.853 26.495 27.740 -0.652 0.000 2.043 277 C HN 0.284 nan 8.230 nan 0.000 0.472 278 E N 0.820 120.915 120.200 -0.175 0.000 2.118 278 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 278 E C 1.831 178.422 176.600 -0.014 0.000 0.992 278 E CA 1.352 57.715 56.400 -0.061 0.000 0.804 278 E CB -0.525 29.172 29.700 -0.005 0.000 0.741 278 E HN 0.670 nan 8.360 nan 0.000 0.458 279 N N 0.816 119.507 118.700 -0.015 0.000 2.223 279 N HA -0.149 4.590 4.740 -0.001 0.000 0.185 279 N C 2.051 177.560 175.510 -0.001 0.000 1.016 279 N CA 0.474 53.531 53.050 0.012 0.000 0.863 279 N CB -0.380 38.127 38.487 0.033 0.000 0.983 279 N HN 0.249 nan 8.380 nan 0.000 0.429 280 L N 0.830 122.026 121.223 -0.045 0.000 2.056 280 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 280 L C 2.095 178.986 176.870 0.035 0.000 1.078 280 L CA 0.831 55.659 54.840 -0.021 0.000 0.749 280 L CB -0.230 41.780 42.059 -0.081 0.000 0.901 280 L HN 0.118 nan 8.230 nan 0.000 0.433 281 L N -0.206 121.005 121.223 -0.019 0.000 2.079 281 L HA -0.288 4.051 4.340 -0.001 0.000 0.210 281 L C 2.495 179.430 176.870 0.108 0.000 1.081 281 L CA 1.527 56.383 54.840 0.028 0.000 0.752 281 L CB -0.410 41.575 42.059 -0.122 0.000 0.896 281 L HN 0.213 nan 8.230 nan 0.000 0.433 282 K N -0.210 120.254 120.400 0.108 0.000 2.283 282 K HA -0.152 4.167 4.320 -0.001 0.000 0.202 282 K C 1.986 178.626 176.600 0.067 0.000 1.048 282 K CA 0.954 57.313 56.287 0.121 0.000 0.948 282 K CB 0.012 32.568 32.500 0.093 0.000 0.742 282 K HN 0.264 nan 8.250 nan 0.000 0.458 283 K N -0.544 119.848 120.400 -0.014 0.000 2.243 283 K HA 0.001 4.321 4.320 -0.001 0.000 0.201 283 K C 1.439 177.940 176.600 -0.166 0.000 1.051 283 K CA 0.802 57.013 56.287 -0.126 0.000 0.970 283 K CB 0.128 32.470 32.500 -0.263 0.000 0.755 283 K HN 0.021 nan 8.250 nan 0.000 0.465 284 F N 0.800 120.768 119.950 0.031 0.000 2.188 284 F HA 0.080 4.606 4.527 -0.002 0.000 0.289 284 F C 1.125 176.908 175.800 -0.029 0.000 1.082 284 F CA 0.425 58.433 58.000 0.014 0.000 1.282 284 F CB 0.016 38.998 39.000 -0.030 0.000 1.060 284 F HN -0.194 nan 8.300 nan 0.000 0.493 285 L N 2.049 123.319 121.223 0.078 0.000 2.480 285 L HA 0.223 4.562 4.340 -0.001 0.000 0.243 285 L C -0.807 176.186 176.870 0.205 0.000 1.315 285 L CA 0.085 54.820 54.840 -0.175 0.000 1.231 285 L CB -0.790 41.149 42.059 -0.200 0.000 1.444 285 L HN 0.052 nan 8.230 nan 0.000 0.409 286 I N 0.780 121.583 120.570 0.389 0.000 2.355 286 I HA 0.107 4.276 4.170 -0.001 0.000 0.288 286 I C 1.233 177.626 176.117 0.461 0.000 0.999 286 I CA -0.462 61.057 61.300 0.364 0.000 1.163 286 I CB 2.032 40.165 38.000 0.221 0.000 1.316 286 I HN 0.395 nan 8.210 nan 0.000 0.454 287 L N 4.304 125.740 121.223 0.356 0.000 1.978 287 L HA -0.211 4.128 4.340 -0.001 0.000 0.218 287 L C 1.335 178.252 176.870 0.078 0.000 1.075 287 L CA 1.382 56.319 54.840 0.162 0.000 0.767 287 L CB -0.492 41.630 42.059 0.105 0.000 0.890 287 L HN 0.671 nan 8.230 nan 0.000 0.434 288 N N 0.549 119.301 118.700 0.088 0.000 2.427 288 N HA 0.004 4.743 4.740 -0.001 0.000 0.269 288 N C -1.754 173.796 175.510 0.065 0.000 1.235 288 N CA -1.242 51.841 53.050 0.056 0.000 0.934 288 N CB 1.355 39.873 38.487 0.052 0.000 1.121 288 N HN -0.066 nan 8.380 nan 0.000 0.480 289 P HA -0.125 nan 4.420 nan 0.000 0.216 289 P C 1.110 178.433 177.300 0.039 0.000 1.150 289 P CA 1.314 64.436 63.100 0.037 0.000 0.837 289 P CB 0.103 31.801 31.700 -0.004 0.000 0.786 290 S N -1.377 114.340 115.700 0.028 0.000 2.522 290 S HA 0.034 4.503 4.470 -0.001 0.000 0.227 290 S C 1.545 176.164 174.600 0.032 0.000 0.986 290 S CA 0.533 58.748 58.200 0.024 0.000 0.929 290 S CB -0.686 62.524 63.200 0.015 0.000 0.769 290 S HN 0.116 nan 8.310 nan 0.000 0.529 291 K N 0.736 121.162 120.400 0.044 0.000 2.387 291 K HA 0.236 4.556 4.320 -0.001 0.000 0.198 291 K C 0.169 176.803 176.600 0.057 0.000 1.022 291 K CA -0.186 56.130 56.287 0.047 0.000 1.128 291 K CB 0.324 32.855 32.500 0.050 0.000 0.853 291 K HN 0.309 nan 8.250 nan 0.000 0.523 292 R N 0.563 121.105 120.500 0.069 0.000 2.410 292 R HA 0.179 4.518 4.340 -0.001 0.000 0.288 292 R C 0.518 176.846 176.300 0.047 0.000 1.051 292 R CA -0.363 55.785 56.100 0.080 0.000 1.021 292 R CB 1.207 31.584 30.300 0.128 0.000 1.032 292 R HN 0.078 nan 8.270 nan 0.000 0.481 293 G N 0.949 109.760 108.800 0.019 0.000 2.636 293 G HA2 0.075 4.035 3.960 -0.001 0.000 0.246 293 G HA3 0.075 4.035 3.960 -0.001 0.000 0.246 293 G C 0.213 175.127 174.900 0.023 0.000 1.216 293 G CA -0.443 44.658 45.100 0.002 0.000 0.854 293 G HN 0.614 nan 8.290 nan 0.000 0.572 294 T N -0.779 113.791 114.554 0.026 0.000 2.860 294 T HA 0.197 4.546 4.350 -0.001 0.000 0.299 294 T C 1.708 176.444 174.700 0.061 0.000 1.045 294 T CA -0.676 61.456 62.100 0.053 0.000 1.071 294 T CB 0.933 69.828 68.868 0.045 0.000 0.985 294 T HN 0.253 nan 8.240 nan 0.000 0.537 295 L N 0.331 121.628 121.223 0.124 0.000 2.093 295 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 295 L C 3.015 179.920 176.870 0.058 0.000 1.085 295 L CA 1.803 56.709 54.840 0.110 0.000 0.755 295 L CB -0.660 41.482 42.059 0.137 0.000 0.904 295 L HN 0.929 nan 8.230 nan 0.000 0.435 296 E N -0.179 120.056 120.200 0.058 0.000 2.097 296 E HA -0.282 4.068 4.350 -0.001 0.000 0.196 296 E C 2.212 178.827 176.600 0.025 0.000 1.000 296 E CA 1.298 57.722 56.400 0.039 0.000 0.804 296 E CB 0.139 29.862 29.700 0.037 0.000 0.740 296 E HN 0.402 nan 8.360 nan 0.000 0.454 297 Q N 0.280 120.089 119.800 0.016 0.000 2.083 297 Q HA 0.015 4.354 4.340 -0.001 0.000 0.198 297 Q C 1.333 177.326 176.000 -0.013 0.000 0.969 297 Q CA 0.670 56.474 55.803 0.002 0.000 0.838 297 Q CB -0.125 28.611 28.738 -0.004 0.000 0.900 297 Q HN 0.377 nan 8.270 nan 0.000 0.436 301 D N 1.251 121.696 120.400 0.075 0.000 2.548 301 D HA -0.090 4.549 4.640 -0.001 0.000 0.231 301 D C 1.283 177.668 176.300 0.140 0.000 1.142 301 D CA 0.350 54.414 54.000 0.107 0.000 0.866 301 D CB 0.974 41.859 40.800 0.142 0.000 1.190 301 D HN 0.020 nan 8.370 nan 0.000 0.469 302 R N 3.746 124.329 120.500 0.138 0.000 2.080 302 R HA -0.069 4.270 4.340 -0.001 0.000 0.236 302 R C 0.289 176.701 176.300 0.186 0.000 1.137 302 R CA 1.286 57.467 56.100 0.135 0.000 0.943 302 R CB -0.971 29.399 30.300 0.117 0.000 0.846 302 R HN 0.711 nan 8.270 nan 0.000 0.431 306 V N 1.371 121.270 119.914 -0.025 0.000 2.584 306 V HA 0.172 4.291 4.120 -0.001 0.000 0.303 306 V C 1.630 177.691 176.094 -0.054 0.000 1.035 306 V CA 1.796 64.058 62.300 -0.063 0.000 1.172 306 V CB 0.238 31.961 31.823 -0.166 0.000 0.896 306 V HN 0.638 nan 8.190 nan 0.000 0.486 307 G N 4.082 112.826 108.800 -0.094 0.000 2.153 307 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.252 307 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.252 307 G C 0.256 174.925 174.900 -0.385 0.000 0.994 307 G CA 0.354 45.326 45.100 -0.213 0.000 0.698 307 G HN 0.923 nan 8.290 nan 0.000 0.521 308 H N -0.800 118.238 119.070 -0.054 0.000 2.779 308 H HA 0.265 4.820 4.556 -0.001 0.000 0.230 308 H C 1.143 176.456 175.328 -0.025 0.000 1.365 308 H CA 0.007 56.032 56.048 -0.039 0.000 1.086 308 H CB 0.653 30.390 29.762 -0.041 0.000 2.038 308 H HN 0.427 nan 8.280 nan 0.000 0.558 309 E N 0.225 120.450 120.200 0.041 0.000 2.208 309 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 309 E C 1.333 177.951 176.600 0.030 0.000 0.988 309 E CA 0.624 57.043 56.400 0.032 0.000 0.828 309 E CB 0.366 30.071 29.700 0.008 0.000 0.763 309 E HN 0.280 nan 8.360 nan 0.000 0.478 310 D N 0.044 120.459 120.400 0.026 0.000 2.347 310 D HA -0.075 4.564 4.640 -0.001 0.000 0.215 310 D C 0.116 176.437 176.300 0.036 0.000 0.976 310 D CA 0.758 54.772 54.000 0.023 0.000 0.884 310 D CB 0.184 40.991 40.800 0.012 0.000 0.915 310 D HN 0.036 nan 8.370 nan 0.000 0.526 311 D N 0.395 120.834 120.400 0.064 0.000 2.891 311 D HA 0.013 4.652 4.640 -0.001 0.000 0.332 311 D C -0.426 175.908 176.300 0.055 0.000 1.369 311 D CA -0.330 53.715 54.000 0.076 0.000 0.827 311 D CB 0.036 40.923 40.800 0.145 0.000 1.141 311 D HN -0.103 nan 8.370 nan 0.000 0.464 312 E N 0.748 120.971 120.200 0.038 0.000 2.608 312 E HA -0.062 4.287 4.350 -0.001 0.000 0.259 312 E C -0.142 176.455 176.600 -0.004 0.000 0.951 312 E CA -0.241 56.171 56.400 0.020 0.000 0.945 312 E CB 0.584 30.298 29.700 0.023 0.000 0.916 312 E HN 0.272 nan 8.360 nan 0.000 0.477 313 L N 5.545 126.750 121.223 -0.030 0.000 2.513 313 L HA 0.046 4.386 4.340 -0.001 0.000 0.272 313 L C -0.536 176.337 176.870 0.004 0.000 1.187 313 L CA 0.903 55.723 54.840 -0.035 0.000 0.895 313 L CB 0.217 42.246 42.059 -0.051 0.000 1.147 313 L HN 0.311 nan 8.230 nan 0.000 0.483 314 K N 5.032 125.443 120.400 0.019 0.000 2.395 314 K HA 0.568 4.887 4.320 -0.001 0.000 0.247 314 K C -2.470 174.169 176.600 0.064 0.000 0.973 314 K CA -2.125 54.182 56.287 0.033 0.000 0.828 314 K CB 1.271 33.783 32.500 0.021 0.000 1.272 314 K HN 0.330 nan 8.250 nan 0.000 0.439 315 P HA -0.079 nan 4.420 nan 0.000 0.260 315 P C -0.619 176.767 177.300 0.144 0.000 1.172 315 P CA 0.208 63.373 63.100 0.108 0.000 0.760 315 P CB -0.067 31.677 31.700 0.074 0.000 0.773 316 Y N 4.336 124.684 120.300 0.079 0.000 2.702 316 Y HA 0.107 4.656 4.550 -0.001 0.000 0.336 316 Y C -0.033 175.907 175.900 0.068 0.000 1.235 316 Y CA 0.275 58.408 58.100 0.055 0.000 1.492 316 Y CB 0.442 38.953 38.460 0.086 0.000 1.308 316 Y HN 0.104 nan 8.280 nan 0.000 0.589 317 V N 7.027 126.571 119.914 -0.616 0.000 2.357 317 V HA 0.155 4.274 4.120 -0.001 0.000 0.284 317 V C -0.086 175.601 176.094 -0.678 0.000 1.018 317 V CA -1.195 60.852 62.300 -0.422 0.000 0.841 317 V CB 1.193 32.860 31.823 -0.261 0.000 0.991 317 V HN 0.746 nan 8.190 nan 0.000 0.437 318 E N 6.739 126.783 120.200 -0.259 0.000 2.415 318 E HA 0.143 4.492 4.350 -0.001 0.000 0.263 318 E C -2.002 174.514 176.600 -0.141 0.000 0.995 318 E CA -1.180 55.156 56.400 -0.107 0.000 0.915 318 E CB 0.889 30.709 29.700 0.199 0.000 0.951 318 E HN 0.507 nan 8.360 nan 0.000 0.449 319 P HA 0.039 nan 4.420 nan 0.000 0.274 319 P C -0.383 176.876 177.300 -0.069 0.000 1.237 319 P CA -0.134 62.900 63.100 -0.111 0.000 0.793 319 P CB 0.608 32.255 31.700 -0.087 0.000 0.977 320 L N 2.735 123.910 121.223 -0.080 0.000 2.525 320 L HA 0.094 4.434 4.340 -0.001 0.000 0.278 320 L C -1.570 175.223 176.870 -0.128 0.000 1.218 320 L CA -1.421 53.366 54.840 -0.088 0.000 0.878 320 L CB -0.955 41.053 42.059 -0.084 0.000 1.127 320 L HN 0.293 nan 8.230 nan 0.000 0.492 321 P HA 0.037 nan 4.420 nan 0.000 0.266 321 P C -1.053 175.935 177.300 -0.521 0.000 1.215 321 P CA -0.025 62.826 63.100 -0.415 0.000 0.763 321 P CB 0.394 31.758 31.700 -0.559 0.000 0.806 322 D N 2.378 122.540 120.400 -0.397 0.000 2.460 322 D HA 0.179 4.818 4.640 -0.001 0.000 0.232 322 D C -0.525 175.737 176.300 -0.062 0.000 1.079 322 D CA -0.405 53.463 54.000 -0.221 0.000 0.864 322 D CB 0.271 41.048 40.800 -0.038 0.000 1.048 322 D HN 0.216 nan 8.370 nan 0.000 0.523 323 Y N 1.944 122.255 120.300 0.017 0.000 2.507 323 Y HA 0.275 4.825 4.550 -0.001 0.000 0.254 323 Y C 1.204 177.065 175.900 -0.064 0.000 1.171 323 Y CA -0.297 57.721 58.100 -0.136 0.000 1.238 323 Y CB 0.518 38.847 38.460 -0.220 0.000 1.148 323 Y HN 0.193 nan 8.280 nan 0.000 0.525 324 K N 0.128 120.628 120.400 0.166 0.000 2.438 324 K HA 0.089 4.408 4.320 -0.001 0.000 0.205 324 K C -0.425 176.269 176.600 0.156 0.000 1.033 324 K CA -0.089 56.277 56.287 0.131 0.000 1.089 324 K CB 0.353 32.892 32.500 0.066 0.000 0.857 324 K HN 0.161 nan 8.250 nan 0.000 0.522 325 D N 3.020 123.560 120.400 0.233 0.000 2.554 325 D HA -0.055 4.584 4.640 -0.001 0.000 0.251 325 D C -1.637 174.727 176.300 0.105 0.000 1.213 325 D CA -0.900 53.176 54.000 0.128 0.000 0.900 325 D CB 1.108 41.938 40.800 0.051 0.000 1.135 325 D HN -0.028 nan 8.370 nan 0.000 0.522 326 P HA -0.088 nan 4.420 nan 0.000 0.220 326 P C 1.345 178.662 177.300 0.028 0.000 1.152 326 P CA 0.569 63.697 63.100 0.047 0.000 0.812 326 P CB 0.152 31.870 31.700 0.030 0.000 0.792 327 R N 0.589 121.092 120.500 0.004 0.000 2.082 327 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 327 R C 2.252 178.540 176.300 -0.019 0.000 1.136 327 R CA 1.674 57.767 56.100 -0.012 0.000 0.935 327 R CB -0.401 29.881 30.300 -0.029 0.000 0.842 327 R HN 0.020 nan 8.270 nan 0.000 0.430 328 R N -0.526 119.936 120.500 -0.064 0.000 2.105 328 R HA -0.086 4.253 4.340 -0.001 0.000 0.239 328 R C 2.304 178.615 176.300 0.017 0.000 1.135 328 R CA 2.044 58.080 56.100 -0.107 0.000 0.967 328 R CB -0.321 29.744 30.300 -0.392 0.000 0.861 328 R HN 0.375 nan 8.270 nan 0.000 0.442 329 T N 0.910 115.521 114.554 0.096 0.000 2.708 329 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 329 T C 1.515 176.267 174.700 0.087 0.000 1.037 329 T CA 1.164 63.343 62.100 0.132 0.000 1.146 329 T CB -0.086 68.861 68.868 0.131 0.000 0.865 329 T HN 0.204 nan 8.240 nan 0.000 0.435 330 E N 0.706 120.943 120.200 0.061 0.000 2.072 330 E HA 0.101 4.450 4.350 -0.001 0.000 0.191 330 E C 1.235 177.868 176.600 0.054 0.000 0.985 330 E CA 0.115 56.546 56.400 0.051 0.000 0.801 330 E CB -0.705 29.016 29.700 0.034 0.000 0.750 330 E HN 0.360 nan 8.360 nan 0.000 0.452 337 Y N 2.236 122.540 120.300 0.006 0.000 2.301 337 Y HA 0.498 5.047 4.550 -0.001 0.000 0.328 337 Y C 1.433 177.339 175.900 0.009 0.000 1.242 337 Y CA 0.217 58.323 58.100 0.010 0.000 1.323 337 Y CB 1.087 39.560 38.460 0.022 0.000 1.266 337 Y HN 0.099 nan 8.280 nan 0.000 0.527 338 T N -0.927 113.737 114.554 0.183 0.000 2.904 338 T HA 0.303 4.652 4.350 -0.001 0.000 0.290 338 T C 0.873 175.625 174.700 0.087 0.000 1.018 338 T CA -0.819 61.341 62.100 0.101 0.000 1.075 338 T CB 1.011 69.918 68.868 0.064 0.000 0.986 338 T HN 0.727 nan 8.240 nan 0.000 0.523 339 R N 0.562 121.096 120.500 0.056 0.000 2.148 339 R HA 0.005 4.344 4.340 -0.001 0.000 0.223 339 R C 2.340 178.648 176.300 0.014 0.000 1.088 339 R CA 0.540 56.662 56.100 0.036 0.000 0.985 339 R CB -0.148 30.171 30.300 0.032 0.000 0.880 339 R HN 0.675 nan 8.270 nan 0.000 0.451 340 E N 1.909 122.120 120.200 0.018 0.000 2.007 340 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 340 E C 1.993 178.588 176.600 -0.008 0.000 0.999 340 E CA 1.888 58.292 56.400 0.006 0.000 0.811 340 E CB 0.044 29.751 29.700 0.012 0.000 0.762 340 E HN 0.552 nan 8.360 nan 0.000 0.450 341 E N 0.353 120.558 120.200 0.008 0.000 2.110 341 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 341 E C 2.348 178.913 176.600 -0.059 0.000 0.988 341 E CA 1.032 57.430 56.400 -0.004 0.000 0.804 341 E CB -0.539 29.189 29.700 0.047 0.000 0.745 341 E HN 0.253 nan 8.360 nan 0.000 0.458 342 I N 1.769 122.299 120.570 -0.066 0.000 2.163 342 I HA -0.345 3.824 4.170 -0.001 0.000 0.243 342 I C 3.068 179.077 176.117 -0.180 0.000 1.085 342 I CA 1.958 63.170 61.300 -0.146 0.000 1.347 342 I CB -0.496 37.445 38.000 -0.099 0.000 1.044 342 I HN 0.293 nan 8.210 nan 0.000 0.408 343 Q N 1.172 120.904 119.800 -0.113 0.000 2.002 343 Q HA -0.273 4.066 4.340 -0.001 0.000 0.204 343 Q C 1.738 177.653 176.000 -0.142 0.000 0.988 343 Q CA 2.397 58.134 55.803 -0.110 0.000 0.843 343 Q CB -0.151 28.557 28.738 -0.051 0.000 0.908 343 Q HN 0.439 nan 8.270 nan 0.000 0.420 344 D N 0.444 120.782 120.400 -0.104 0.000 2.106 344 D HA -0.145 4.495 4.640 -0.001 0.000 0.191 344 D C 2.142 178.353 176.300 -0.148 0.000 0.997 344 D CA 1.843 55.784 54.000 -0.098 0.000 0.834 344 D CB -0.477 40.288 40.800 -0.059 0.000 0.956 344 D HN 0.207 nan 8.370 nan 0.000 0.448 345 S N -0.145 115.454 115.700 -0.168 0.000 2.370 345 S HA -0.092 4.377 4.470 -0.001 0.000 0.226 345 S C 2.110 176.512 174.600 -0.330 0.000 1.033 345 S CA 0.691 58.770 58.200 -0.201 0.000 1.011 345 S CB -0.208 62.880 63.200 -0.186 0.000 0.852 345 S HN 0.216 nan 8.310 nan 0.000 0.457 346 L N 0.416 121.365 121.223 -0.458 0.000 2.084 346 L HA 0.027 4.366 4.340 -0.001 0.000 0.202 346 L C 2.381 178.672 176.870 -0.964 0.000 1.074 346 L CA 0.596 54.953 54.840 -0.805 0.000 0.757 346 L CB -0.625 40.883 42.059 -0.918 0.000 0.918 346 L HN 0.144 nan 8.230 nan 0.000 0.444 347 V N 0.415 119.983 119.914 -0.577 0.000 2.332 347 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 347 V C 2.365 178.329 176.094 -0.218 0.000 1.055 347 V CA 2.079 64.197 62.300 -0.303 0.000 1.038 347 V CB -1.088 30.677 31.823 -0.097 0.000 0.651 347 V HN 0.592 nan 8.190 nan 0.000 0.450 348 G N -1.232 107.449 108.800 -0.198 0.000 2.848 348 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.208 348 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.208 348 G C 0.621 175.458 174.900 -0.105 0.000 1.152 348 G CA -0.017 45.014 45.100 -0.115 0.000 0.789 348 G HN 0.490 nan 8.290 nan 0.000 0.531 349 Q N -0.541 119.141 119.800 -0.197 0.000 2.423 349 Q HA -0.201 4.139 4.340 -0.001 0.000 0.332 349 Q C 1.418 177.402 176.000 -0.026 0.000 1.355 349 Q CA 0.492 56.201 55.803 -0.157 0.000 0.947 349 Q CB -1.046 27.692 28.738 -0.000 0.000 1.189 349 Q HN 0.581 nan 8.270 nan 0.000 0.418 350 R N -0.797 119.647 120.500 -0.093 0.000 2.193 350 R HA -0.046 4.293 4.340 -0.001 0.000 0.213 350 R C 0.098 176.481 176.300 0.137 0.000 1.055 350 R CA 0.373 56.482 56.100 0.015 0.000 0.995 350 R CB 0.167 30.449 30.300 -0.030 0.000 0.893 350 R HN 0.437 nan 8.270 nan 0.000 0.459 351 Y N 1.539 121.829 120.300 -0.017 0.000 3.078 351 Y HA -0.303 4.246 4.550 -0.001 0.000 0.202 351 Y C 0.417 176.343 175.900 0.043 0.000 1.322 351 Y CA 0.448 58.562 58.100 0.025 0.000 1.118 351 Y CB -1.970 36.503 38.460 0.022 0.000 1.343 351 Y HN 0.404 nan 8.280 nan 0.000 0.499 352 N N -0.448 118.315 118.700 0.105 0.000 3.061 352 N HA 0.321 5.060 4.740 -0.001 0.000 0.346 352 N C 1.069 176.647 175.510 0.114 0.000 1.392 352 N CA -0.039 53.076 53.050 0.108 0.000 0.762 352 N CB 0.095 38.623 38.487 0.067 0.000 1.367 352 N HN 0.301 nan 8.380 nan 0.000 0.607 353 E N -0.261 120.015 120.200 0.127 0.000 2.107 353 E HA 0.054 4.403 4.350 -0.001 0.000 0.191 353 E C 0.528 177.205 176.600 0.128 0.000 0.982 353 E CA 0.390 56.891 56.400 0.168 0.000 0.809 353 E CB -0.330 29.478 29.700 0.180 0.000 0.756 353 E HN 0.252 nan 8.360 nan 0.000 0.459 357 T N -0.493 114.017 114.554 -0.073 0.000 2.652 357 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 357 T C 1.688 176.365 174.700 -0.038 0.000 1.039 357 T CA 2.115 64.182 62.100 -0.054 0.000 1.153 357 T CB -0.495 68.432 68.868 0.098 0.000 0.863 357 T HN 0.466 nan 8.240 nan 0.000 0.428 358 Y N 1.632 121.843 120.300 -0.148 0.000 2.114 358 Y HA -0.157 4.392 4.550 -0.001 0.000 0.282 358 Y C 2.103 177.981 175.900 -0.036 0.000 1.165 358 Y CA 1.279 59.320 58.100 -0.098 0.000 1.148 358 Y CB -0.468 37.922 38.460 -0.116 0.000 0.972 358 Y HN 0.127 nan 8.280 nan 0.000 0.504 359 L N -0.703 120.633 121.223 0.188 0.000 1.994 359 L HA -0.270 4.069 4.340 -0.001 0.000 0.208 359 L C 2.465 179.382 176.870 0.079 0.000 1.071 359 L CA 1.483 56.443 54.840 0.201 0.000 0.745 359 L CB -0.760 41.508 42.059 0.349 0.000 0.892 359 L HN 0.293 nan 8.230 nan 0.000 0.431 360 L N -0.429 120.698 121.223 -0.161 0.000 2.079 360 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 360 L C 2.383 179.225 176.870 -0.046 0.000 1.081 360 L CA 1.077 55.749 54.840 -0.279 0.000 0.752 360 L CB -0.419 41.304 42.059 -0.560 0.000 0.896 360 L HN 0.286 nan 8.230 nan 0.000 0.433 361 L N -0.324 120.858 121.223 -0.069 0.000 2.549 361 L HA -0.102 4.237 4.340 -0.001 0.000 0.230 361 L C 2.069 178.905 176.870 -0.056 0.000 1.162 361 L CA 0.651 55.454 54.840 -0.061 0.000 0.834 361 L CB -0.640 41.346 42.059 -0.121 0.000 0.947 361 L HN 0.289 nan 8.230 nan 0.000 0.452 362 G N -2.033 106.755 108.800 -0.020 0.000 3.141 362 G HA2 0.012 3.971 3.960 -0.001 0.000 0.218 362 G HA3 0.012 3.971 3.960 -0.001 0.000 0.218 362 G C 0.139 174.957 174.900 -0.135 0.000 1.170 362 G CA -0.245 44.794 45.100 -0.102 0.000 0.769 362 G HN 0.107 nan 8.290 nan 0.000 0.546 363 Y N 0.000 120.271 120.300 -0.049 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.091 58.100 -0.016 0.000 1.940 363 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758