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 2o26_1_X DATA FIRST_RESID 36 DATA SEQUENCE PPSIHPAQSE LIVEAGDTLS LTcIDPDFVR WTFKTYFNEM VENKKNEWIQ DATA SEQUENCE EKAEATRTGT YTcSNSNGLT SSIYVFVRDP AKLFLVGLPL FGKEDSDALV DATA SEQUENCE RcPLTDPQVS QYSLIEcDGK SLPTDLTFVP NPKAGITIKN VKRAYHRLcV DATA SEQUENCE RcAAQRDGTW LHSDKFTLKV REAIKAIPVV SVPETSHLLK KGDTFTVVcT DATA SEQUENCE IKDVSTSVNS MWLKMNPQPQ HIAQVKHNSW HRGDFNYERQ ETLTISSARV DATA SEQUENCE DDSGVFMcYA NNTFGSANVT TTLKV 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.296 177.300 -0.007 0.000 1.155 36 P CA 0.000 63.101 63.100 0.001 0.000 0.800 36 P CB 0.000 31.705 31.700 0.009 0.000 0.726 37 P HA 0.271 nan 4.420 nan 0.000 0.267 37 P C -0.292 176.985 177.300 -0.039 0.000 1.200 37 P CA 0.095 63.169 63.100 -0.043 0.000 0.772 37 P CB 0.414 32.074 31.700 -0.067 0.000 0.855 38 S N 2.334 117.996 115.700 -0.064 0.000 2.601 38 S HA 0.420 4.892 4.470 0.002 0.000 0.312 38 S C -0.257 174.305 174.600 -0.063 0.000 1.107 38 S CA -0.700 57.475 58.200 -0.040 0.000 1.129 38 S CB -0.581 62.599 63.200 -0.034 0.000 0.982 38 S HN 0.222 nan 8.310 nan 0.000 0.469 39 I N 5.772 126.352 120.570 0.017 0.000 2.396 39 I HA 0.190 4.361 4.170 0.002 0.000 0.289 39 I C 1.532 177.730 176.117 0.135 0.000 1.056 39 I CA -0.588 60.767 61.300 0.090 0.000 1.365 39 I CB 0.677 38.794 38.000 0.196 0.000 1.407 39 I HN 0.732 nan 8.210 nan 0.000 0.509 40 H N 6.680 125.798 119.070 0.081 0.000 2.265 40 H HA -0.058 4.499 4.556 0.002 0.000 0.295 40 H C -1.168 174.183 175.328 0.037 0.000 1.084 40 H CA 0.964 57.039 56.048 0.045 0.000 1.261 40 H CB -1.256 28.528 29.762 0.036 0.000 1.360 40 H HN 0.351 nan 8.280 nan 0.000 0.487 41 P HA 0.018 nan 4.420 nan 0.000 0.254 41 P C -0.767 176.588 177.300 0.092 0.000 1.467 41 P CA 0.292 63.443 63.100 0.086 0.000 1.281 41 P CB -0.409 31.314 31.700 0.039 0.000 1.754 42 A N 4.769 127.640 122.820 0.086 0.000 3.052 42 A HA 0.128 4.449 4.320 0.002 0.000 0.266 42 A C 0.564 178.186 177.584 0.063 0.000 1.855 42 A CA 0.180 52.264 52.037 0.079 0.000 1.473 42 A CB -0.838 18.204 19.000 0.071 0.000 1.038 42 A HN 0.536 nan 8.150 nan 0.000 0.619 43 Q N -0.782 119.060 119.800 0.070 0.000 2.391 43 Q HA 0.426 4.768 4.340 0.002 0.000 0.279 43 Q C 0.257 176.309 176.000 0.085 0.000 1.028 43 Q CA -0.235 55.608 55.803 0.067 0.000 0.836 43 Q CB 0.926 29.698 28.738 0.057 0.000 1.414 43 Q HN 0.357 nan 8.270 nan 0.000 0.397 44 S N 0.951 116.703 115.700 0.087 0.000 2.402 44 S HA -0.069 4.402 4.470 0.002 0.000 0.229 44 S C 0.138 174.821 174.600 0.139 0.000 1.021 44 S CA 0.907 59.171 58.200 0.107 0.000 0.974 44 S CB -0.163 63.090 63.200 0.090 0.000 0.800 44 S HN 0.637 nan 8.310 nan 0.000 0.484 45 E N 0.061 120.344 120.200 0.137 0.000 2.288 45 E HA 0.698 5.050 4.350 0.002 0.000 0.268 45 E C -1.532 175.164 176.600 0.160 0.000 0.885 45 E CA -0.633 55.882 56.400 0.192 0.000 0.767 45 E CB 2.422 32.263 29.700 0.235 0.000 1.220 45 E HN 0.241 nan 8.360 nan 0.000 0.427 46 L N 3.536 124.865 121.223 0.178 0.000 2.436 46 L HA 0.564 4.906 4.340 0.002 0.000 0.268 46 L C -1.642 175.327 176.870 0.166 0.000 0.974 46 L CA -0.625 54.279 54.840 0.107 0.000 0.826 46 L CB 1.243 43.307 42.059 0.008 0.000 1.291 46 L HN 0.588 nan 8.230 nan 0.000 0.406 47 I N 6.055 126.695 120.570 0.116 0.000 2.371 47 I HA 0.321 4.492 4.170 0.002 0.000 0.282 47 I C -0.329 175.806 176.117 0.030 0.000 1.031 47 I CA -0.511 60.857 61.300 0.113 0.000 1.180 47 I CB 1.705 39.732 38.000 0.046 0.000 1.336 47 I HN 0.321 nan 8.210 nan 0.000 0.467 48 V N 5.769 125.692 119.914 0.015 0.000 2.834 48 V HA 0.433 4.555 4.120 0.002 0.000 0.313 48 V C -0.188 175.891 176.094 -0.026 0.000 1.060 48 V CA -0.278 62.002 62.300 -0.033 0.000 0.989 48 V CB 2.270 34.042 31.823 -0.085 0.000 1.041 48 V HN 0.625 nan 8.190 nan 0.000 0.459 49 E N 3.007 123.184 120.200 -0.039 0.000 2.249 49 E HA 0.626 4.977 4.350 0.002 0.000 0.280 49 E C -0.085 176.492 176.600 -0.038 0.000 1.016 49 E CA 0.047 56.425 56.400 -0.036 0.000 0.830 49 E CB 1.503 31.181 29.700 -0.037 0.000 1.081 49 E HN 0.961 nan 8.360 nan 0.000 0.395 50 A N 2.564 125.365 122.820 -0.031 0.000 2.524 50 A HA 0.469 4.791 4.320 0.002 0.000 0.250 50 A C 1.235 178.802 177.584 -0.029 0.000 1.078 50 A CA 0.832 52.851 52.037 -0.029 0.000 0.761 50 A CB -0.518 18.470 19.000 -0.020 0.000 1.012 50 A HN 0.861 nan 8.150 nan 0.000 0.500 51 G N 2.514 111.295 108.800 -0.031 0.000 2.313 51 G HA2 -0.183 3.779 3.960 0.002 0.000 0.215 51 G HA3 -0.183 3.779 3.960 0.002 0.000 0.215 51 G C -0.017 174.863 174.900 -0.033 0.000 1.023 51 G CA 0.265 45.349 45.100 -0.027 0.000 0.626 51 G HN 0.779 nan 8.290 nan 0.000 0.503 52 D N 1.902 122.278 120.400 -0.040 0.000 2.329 52 D HA 0.525 5.166 4.640 0.002 0.000 0.246 52 D C 0.955 177.219 176.300 -0.059 0.000 1.111 52 D CA 0.779 54.752 54.000 -0.045 0.000 0.941 52 D CB 0.816 41.588 40.800 -0.047 0.000 1.169 52 D HN 0.340 nan 8.370 nan 0.000 0.441 53 T N 0.199 114.719 114.554 -0.057 0.000 2.919 53 T HA 0.285 4.636 4.350 0.002 0.000 0.302 53 T C 0.027 174.665 174.700 -0.104 0.000 1.031 53 T CA -0.794 61.264 62.100 -0.070 0.000 1.127 53 T CB 0.565 69.402 68.868 -0.052 0.000 0.952 53 T HN 0.171 nan 8.240 nan 0.000 0.540 54 L N 3.156 124.291 121.223 -0.146 0.000 2.342 54 L HA 0.539 4.880 4.340 0.002 0.000 0.276 54 L C -0.693 176.022 176.870 -0.258 0.000 0.997 54 L CA -0.510 54.195 54.840 -0.225 0.000 0.838 54 L CB 1.196 43.070 42.059 -0.307 0.000 1.224 54 L HN 0.966 nan 8.230 nan 0.000 0.416 55 S N 6.189 121.758 115.700 -0.219 0.000 2.519 55 S HA 0.765 5.236 4.470 0.002 0.000 0.309 55 S C -0.867 173.611 174.600 -0.204 0.000 1.100 55 S CA -0.913 57.177 58.200 -0.183 0.000 1.059 55 S CB 2.063 65.217 63.200 -0.076 0.000 1.008 55 S HN 0.455 nan 8.310 nan 0.000 0.478 56 L N 2.616 123.681 121.223 -0.265 0.000 2.342 56 L HA 0.750 5.091 4.340 0.002 0.000 0.271 56 L C -0.138 176.770 176.870 0.063 0.000 1.008 56 L CA -0.271 54.436 54.840 -0.222 0.000 0.818 56 L CB 1.540 43.189 42.059 -0.683 0.000 1.296 56 L HN 0.891 nan 8.230 nan 0.000 0.427 57 T N 1.059 115.770 114.554 0.262 0.000 3.071 57 T HA 0.415 4.767 4.350 0.002 0.000 0.311 57 T C -0.613 174.185 174.700 0.163 0.000 1.042 57 T CA -0.533 61.725 62.100 0.262 0.000 1.028 57 T CB 1.585 70.538 68.868 0.142 0.000 1.068 57 T HN 0.780 nan 8.240 nan 0.000 0.451 58 c N 2.859 121.470 118.600 0.018 0.000 2.396 58 c HA 0.875 5.446 4.570 0.002 0.000 0.321 58 c C -0.659 173.194 174.090 -0.394 0.000 1.233 58 c CA -1.093 55.093 56.329 -0.238 0.000 1.440 58 c CB -0.831 41.452 42.510 -0.379 0.000 2.110 58 c HN 0.684 nan 8.230 nan 0.000 0.473 59 I N 4.046 124.411 120.570 -0.341 0.000 2.315 59 I HA 0.598 4.770 4.170 0.002 0.000 0.291 59 I C 0.166 176.185 176.117 -0.163 0.000 1.006 59 I CA 0.064 61.202 61.300 -0.270 0.000 1.265 59 I CB 0.581 38.434 38.000 -0.246 0.000 1.387 59 I HN 0.809 nan 8.210 nan 0.000 0.475 60 D N 7.188 127.519 120.400 -0.116 0.000 2.812 60 D HA 0.225 4.867 4.640 0.002 0.000 0.210 60 D C -2.307 174.005 176.300 0.020 0.000 1.260 60 D CA -0.902 53.081 54.000 -0.029 0.000 0.817 60 D CB 3.058 43.861 40.800 0.005 0.000 1.694 60 D HN 0.112 nan 8.370 nan 0.000 0.530 61 P HA 0.027 nan 4.420 nan 0.000 0.220 61 P C -0.076 177.251 177.300 0.046 0.000 1.148 61 P CA 0.848 63.964 63.100 0.027 0.000 0.803 61 P CB 0.335 32.043 31.700 0.013 0.000 0.782 62 D N -1.293 119.134 120.400 0.045 0.000 2.738 62 D HA 0.111 4.753 4.640 0.002 0.000 0.246 62 D C -0.140 176.189 176.300 0.049 0.000 1.270 62 D CA -0.502 53.517 54.000 0.031 0.000 0.833 62 D CB -0.787 40.017 40.800 0.006 0.000 1.040 62 D HN 0.087 nan 8.370 nan 0.000 0.487 63 F N 0.914 120.821 119.950 -0.073 0.000 2.518 63 F HA 0.088 4.616 4.527 0.002 0.000 0.359 63 F C 0.831 176.582 175.800 -0.082 0.000 1.118 63 F CA -0.005 57.934 58.000 -0.102 0.000 1.287 63 F CB 0.846 39.777 39.000 -0.115 0.000 1.132 63 F HN -0.165 nan 8.300 nan 0.000 0.587 64 V N 3.752 123.057 119.914 -1.014 0.000 3.444 64 V HA 0.349 4.471 4.120 0.002 0.000 0.210 64 V C 0.118 175.503 176.094 -1.180 0.000 1.217 64 V CA 0.344 62.148 62.300 -0.828 0.000 1.302 64 V CB -0.091 31.489 31.823 -0.405 0.000 1.341 64 V HN 0.816 nan 8.190 nan 0.000 0.522 65 R N -1.048 118.883 120.500 -0.949 0.000 2.752 65 R HA 0.240 4.581 4.340 0.002 0.000 0.271 65 R C -2.410 173.865 176.300 -0.042 0.000 1.026 65 R CA -0.743 55.071 56.100 -0.477 0.000 0.901 65 R CB 0.813 31.000 30.300 -0.189 0.000 1.243 65 R HN 0.267 nan 8.270 nan 0.000 0.463 66 W N 0.361 121.768 121.300 0.178 0.000 2.449 66 W HA 0.572 5.234 4.660 0.002 0.000 0.331 66 W C -0.183 176.525 176.519 0.315 0.000 1.119 66 W CA -0.322 57.241 57.345 0.364 0.000 1.240 66 W CB 2.370 32.143 29.460 0.521 0.000 1.251 66 W HN 0.416 nan 8.180 nan 0.000 0.576 67 T N 3.462 118.466 114.554 0.751 0.000 2.893 67 T HA 0.497 4.848 4.350 0.002 0.000 0.293 67 T C -1.952 173.046 174.700 0.496 0.000 1.027 67 T CA -0.452 61.942 62.100 0.490 0.000 0.988 67 T CB 1.158 70.189 68.868 0.271 0.000 1.043 67 T HN 0.150 nan 8.240 nan 0.000 0.461 68 F N 2.647 122.683 119.950 0.143 0.000 2.585 68 F HA 0.528 5.056 4.527 0.002 0.000 0.319 68 F C -0.763 174.956 175.800 -0.136 0.000 1.165 68 F CA -1.027 56.854 58.000 -0.198 0.000 0.949 68 F CB 1.265 40.014 39.000 -0.419 0.000 1.218 68 F HN 0.308 nan 8.300 nan 0.000 0.453 69 K N 4.409 124.314 120.400 -0.826 0.000 2.312 69 K HA 0.398 4.719 4.320 0.002 0.000 0.287 69 K C -0.142 175.763 176.600 -1.158 0.000 1.062 69 K CA -0.231 55.629 56.287 -0.712 0.000 0.934 69 K CB 1.069 33.345 32.500 -0.374 0.000 1.027 69 K HN 0.684 nan 8.250 nan 0.000 0.478 70 T N 2.158 116.298 114.554 -0.690 0.000 2.874 70 T HA -0.017 4.334 4.350 0.002 0.000 0.281 70 T C 0.945 175.542 174.700 -0.173 0.000 0.994 70 T CA -0.435 61.427 62.100 -0.395 0.000 1.015 70 T CB 0.413 69.278 68.868 -0.006 0.000 1.028 70 T HN 0.534 nan 8.240 nan 0.000 0.523 71 Y N 1.247 121.441 120.300 -0.177 0.000 2.151 71 Y HA -0.083 4.469 4.550 0.002 0.000 0.284 71 Y C 0.257 175.924 175.900 -0.388 0.000 1.166 71 Y CA 1.195 59.114 58.100 -0.301 0.000 1.163 71 Y CB -0.472 37.729 38.460 -0.432 0.000 0.974 71 Y HN 0.504 nan 8.280 nan 0.000 0.511 72 F N 1.408 121.327 119.950 -0.053 0.000 2.404 72 F HA 0.189 4.717 4.527 0.002 0.000 0.358 72 F C 0.517 176.249 175.800 -0.113 0.000 1.120 72 F CA -1.024 56.906 58.000 -0.116 0.000 1.144 72 F CB 0.020 39.031 39.000 0.017 0.000 1.133 72 F HN -0.125 nan 8.300 nan 0.000 0.495 73 N N 4.088 122.773 118.700 -0.026 0.000 2.257 73 N HA -0.095 4.647 4.740 0.002 0.000 0.289 73 N C -0.939 174.566 175.510 -0.008 0.000 1.348 73 N CA 0.640 53.661 53.050 -0.047 0.000 1.054 73 N CB -0.244 38.211 38.487 -0.054 0.000 1.478 73 N HN 0.624 nan 8.380 nan 0.000 0.486 74 E N 1.539 121.726 120.200 -0.022 0.000 2.340 74 E HA 0.343 4.695 4.350 0.002 0.000 0.273 74 E C -0.615 175.961 176.600 -0.040 0.000 0.891 74 E CA -0.885 55.515 56.400 -0.001 0.000 0.757 74 E CB 1.308 31.039 29.700 0.052 0.000 1.231 74 E HN 0.228 nan 8.360 nan 0.000 0.439 75 M N 2.302 121.904 119.600 0.003 0.000 2.047 75 M HA 0.303 4.784 4.480 0.002 0.000 0.342 75 M C -0.690 175.674 176.300 0.107 0.000 1.058 75 M CA -0.811 54.505 55.300 0.027 0.000 0.991 75 M CB 0.729 33.348 32.600 0.033 0.000 1.474 75 M HN 0.236 nan 8.290 nan 0.000 0.419 76 V N 2.908 122.944 119.914 0.203 0.000 2.498 76 V HA 0.271 4.392 4.120 0.002 0.000 0.279 76 V C 0.407 176.694 176.094 0.322 0.000 1.048 76 V CA -0.434 62.055 62.300 0.315 0.000 0.967 76 V CB 1.233 33.385 31.823 0.549 0.000 0.988 76 V HN 0.766 nan 8.190 nan 0.000 0.473 77 E N 4.021 124.311 120.200 0.149 0.000 2.227 77 E HA 0.431 4.782 4.350 0.002 0.000 0.268 77 E C -0.999 175.497 176.600 -0.175 0.000 0.907 77 E CA -0.721 55.708 56.400 0.048 0.000 0.786 77 E CB 1.485 31.205 29.700 0.034 0.000 1.191 77 E HN 0.683 nan 8.360 nan 0.000 0.411 78 N N 2.934 121.492 118.700 -0.236 0.000 2.454 78 N HA 0.163 4.904 4.740 0.002 0.000 0.291 78 N C -1.030 174.466 175.510 -0.023 0.000 1.079 78 N CA -0.324 52.505 53.050 -0.369 0.000 0.893 78 N CB 1.429 39.263 38.487 -1.088 0.000 1.512 78 N HN 0.432 nan 8.380 nan 0.000 0.497 79 K N 1.708 122.098 120.400 -0.018 0.000 2.500 79 K HA 0.193 4.514 4.320 0.002 0.000 0.206 79 K C -0.264 176.482 176.600 0.243 0.000 1.034 79 K CA -0.121 56.188 56.287 0.037 0.000 1.179 79 K CB 0.417 32.895 32.500 -0.036 0.000 0.884 79 K HN 0.213 nan 8.250 nan 0.000 0.493 80 K N 0.626 121.224 120.400 0.329 0.000 2.203 80 K HA 0.230 4.551 4.320 0.002 0.000 0.251 80 K C 0.507 177.305 176.600 0.330 0.000 0.944 80 K CA -0.618 55.857 56.287 0.313 0.000 0.829 80 K CB 1.223 33.796 32.500 0.121 0.000 1.125 80 K HN -0.145 nan 8.250 nan 0.000 0.430 81 N N 1.605 120.308 118.700 0.005 0.000 2.069 81 N HA -0.175 4.566 4.740 0.002 0.000 0.191 81 N C -0.001 175.540 175.510 0.051 0.000 1.031 81 N CA 1.317 54.135 53.050 -0.387 0.000 0.852 81 N CB 0.316 38.626 38.487 -0.296 0.000 1.018 81 N HN 0.640 nan 8.380 nan 0.000 0.423 82 E N -0.596 119.682 120.200 0.129 0.000 2.151 82 E HA 0.116 4.467 4.350 0.002 0.000 0.275 82 E C -1.011 175.702 176.600 0.188 0.000 0.936 82 E CA -0.783 55.725 56.400 0.180 0.000 0.777 82 E CB 1.114 30.873 29.700 0.097 0.000 1.108 82 E HN 0.040 nan 8.360 nan 0.000 0.401 83 W N 7.037 128.264 121.300 -0.121 0.000 2.288 83 W HA 0.336 4.997 4.660 0.002 0.000 0.325 83 W C -0.832 175.554 176.519 -0.222 0.000 1.019 83 W CA -2.029 55.173 57.345 -0.239 0.000 1.403 83 W CB 0.207 29.312 29.460 -0.591 0.000 1.226 83 W HN 0.623 nan 8.180 nan 0.000 0.391 84 I N 2.756 123.481 120.570 0.260 0.000 2.365 84 I HA 0.420 4.591 4.170 0.002 0.000 0.291 84 I C -0.369 175.824 176.117 0.127 0.000 1.004 84 I CA -0.669 60.696 61.300 0.108 0.000 1.311 84 I CB 1.521 39.559 38.000 0.063 0.000 1.401 84 I HN 0.241 nan 8.210 nan 0.000 0.491 85 Q N 4.346 124.131 119.800 -0.026 0.000 2.464 85 Q HA 0.328 4.669 4.340 0.002 0.000 0.256 85 Q C -1.271 174.696 176.000 -0.055 0.000 1.020 85 Q CA -0.397 55.373 55.803 -0.054 0.000 0.716 85 Q CB 1.361 29.967 28.738 -0.220 0.000 1.230 85 Q HN 0.658 nan 8.270 nan 0.000 0.494 86 E N 1.621 121.813 120.200 -0.015 0.000 2.354 86 E HA 0.183 4.534 4.350 0.002 0.000 0.269 86 E C -0.565 176.022 176.600 -0.023 0.000 1.036 86 E CA -0.428 55.961 56.400 -0.019 0.000 0.876 86 E CB 0.608 30.307 29.700 -0.002 0.000 1.009 86 E HN 0.267 nan 8.360 nan 0.000 0.416 87 K N 1.281 121.664 120.400 -0.028 0.000 3.451 87 K HA -0.237 4.084 4.320 0.002 0.000 0.273 87 K C -0.938 175.643 176.600 -0.033 0.000 0.944 87 K CA 0.604 56.875 56.287 -0.025 0.000 0.734 87 K CB -1.568 30.925 32.500 -0.012 0.000 1.437 87 K HN 0.648 nan 8.250 nan 0.000 0.454 88 A N 1.994 124.780 122.820 -0.056 0.000 2.567 88 A HA 0.124 4.446 4.320 0.002 0.000 0.240 88 A C 0.204 177.760 177.584 -0.048 0.000 1.053 88 A CA 0.470 52.462 52.037 -0.076 0.000 0.755 88 A CB 0.107 19.036 19.000 -0.118 0.000 0.978 88 A HN 0.532 nan 8.150 nan 0.000 0.507 89 E N 1.441 121.620 120.200 -0.035 0.000 2.248 89 E HA 0.453 4.805 4.350 0.002 0.000 0.272 89 E C 1.238 177.839 176.600 0.001 0.000 1.008 89 E CA -0.046 56.350 56.400 -0.006 0.000 0.856 89 E CB 1.366 31.077 29.700 0.018 0.000 1.120 89 E HN 0.729 nan 8.360 nan 0.000 0.397 90 A N 1.655 124.485 122.820 0.016 0.000 1.986 90 A HA -0.224 4.097 4.320 0.002 0.000 0.220 90 A C 2.126 179.743 177.584 0.055 0.000 1.171 90 A CA 2.331 54.385 52.037 0.029 0.000 0.640 90 A CB -1.168 17.846 19.000 0.024 0.000 0.811 90 A HN 0.775 nan 8.150 nan 0.000 0.451 91 T N -2.929 111.668 114.554 0.071 0.000 2.977 91 T HA -0.097 4.254 4.350 0.002 0.000 0.271 91 T C 1.624 176.443 174.700 0.198 0.000 1.105 91 T CA 1.024 63.201 62.100 0.129 0.000 1.116 91 T CB -0.300 68.661 68.868 0.155 0.000 0.878 91 T HN 0.335 nan 8.240 nan 0.000 0.509 92 R N 1.474 122.032 120.500 0.096 0.000 2.323 92 R HA 0.177 4.518 4.340 0.002 0.000 0.198 92 R C 0.452 176.762 176.300 0.016 0.000 0.988 92 R CA 0.132 56.212 56.100 -0.032 0.000 1.041 92 R CB -0.799 29.376 30.300 -0.209 0.000 0.926 92 R HN 0.410 nan 8.270 nan 0.000 0.476 93 T N 0.508 115.130 114.554 0.113 0.000 2.926 93 T HA 0.412 4.763 4.350 0.002 0.000 0.307 93 T C 0.622 175.362 174.700 0.066 0.000 1.059 93 T CA 0.820 62.946 62.100 0.043 0.000 1.122 93 T CB 1.303 70.220 68.868 0.081 0.000 0.972 93 T HN 0.524 nan 8.240 nan 0.000 0.545 94 G N 1.043 109.629 108.800 -0.358 0.000 2.369 94 G HA2 0.289 4.250 3.960 0.002 0.000 0.295 94 G HA3 0.289 4.250 3.960 0.002 0.000 0.295 94 G C -0.477 173.942 174.900 -0.802 0.000 1.298 94 G CA -0.358 44.408 45.100 -0.557 0.000 0.940 94 G HN 0.833 nan 8.290 nan 0.000 0.536 95 T N -0.569 113.710 114.554 -0.458 0.000 2.771 95 T HA 0.644 4.995 4.350 0.002 0.000 0.291 95 T C -0.941 173.763 174.700 0.008 0.000 0.954 95 T CA -0.292 61.736 62.100 -0.120 0.000 1.045 95 T CB 0.288 69.227 68.868 0.117 0.000 0.917 95 T HN 0.531 nan 8.240 nan 0.000 0.484 96 Y N 3.096 123.454 120.300 0.096 0.000 2.328 96 Y HA 0.443 4.995 4.550 0.002 0.000 0.337 96 Y C 0.988 177.144 175.900 0.427 0.000 1.008 96 Y CA -0.711 57.529 58.100 0.233 0.000 1.129 96 Y CB 1.705 40.131 38.460 -0.057 0.000 1.185 96 Y HN 0.609 nan 8.280 nan 0.000 0.476 97 T N 2.846 117.757 114.554 0.596 0.000 2.807 97 T HA 0.266 4.617 4.350 0.002 0.000 0.279 97 T C -0.866 174.055 174.700 0.367 0.000 0.993 97 T CA -0.588 61.767 62.100 0.425 0.000 0.970 97 T CB 0.877 69.887 68.868 0.237 0.000 0.950 97 T HN 0.774 nan 8.240 nan 0.000 0.441 98 c N 4.057 122.654 118.600 -0.006 0.000 2.285 98 c HA 0.666 5.238 4.570 0.002 0.000 0.335 98 c C 0.467 174.481 174.090 -0.127 0.000 1.267 98 c CA -0.340 55.738 56.329 -0.419 0.000 1.762 98 c CB -1.160 40.932 42.510 -0.697 0.000 2.365 98 c HN 0.895 nan 8.230 nan 0.000 0.527 99 S N 5.096 120.740 115.700 -0.093 0.000 2.541 99 S HA 0.402 4.874 4.470 0.002 0.000 0.283 99 S C -0.420 174.129 174.600 -0.085 0.000 1.196 99 S CA -0.419 57.738 58.200 -0.072 0.000 1.062 99 S CB 0.957 64.109 63.200 -0.080 0.000 1.009 99 S HN 0.920 nan 8.310 nan 0.000 0.502 100 N N -0.027 118.638 118.700 -0.058 0.000 2.384 100 N HA 0.251 4.992 4.740 0.002 0.000 0.301 100 N C 0.813 176.288 175.510 -0.058 0.000 1.133 100 N CA -0.308 52.716 53.050 -0.044 0.000 0.853 100 N CB 1.388 39.864 38.487 -0.019 0.000 1.241 100 N HN 0.468 nan 8.380 nan 0.000 0.502 101 S N 1.268 116.935 115.700 -0.055 0.000 2.453 101 S HA -0.064 4.407 4.470 0.002 0.000 0.231 101 S C 1.297 175.876 174.600 -0.034 0.000 1.005 101 S CA 1.100 59.268 58.200 -0.054 0.000 0.949 101 S CB -0.382 62.789 63.200 -0.049 0.000 0.774 101 S HN 0.673 nan 8.310 nan 0.000 0.510 102 N N -0.381 118.305 118.700 -0.024 0.000 2.416 102 N HA 0.067 4.808 4.740 0.002 0.000 0.177 102 N C 0.929 176.430 175.510 -0.015 0.000 1.036 102 N CA 0.735 53.776 53.050 -0.016 0.000 0.901 102 N CB 0.084 38.565 38.487 -0.010 0.000 0.976 102 N HN 0.519 nan 8.380 nan 0.000 0.444 103 G N 0.321 109.110 108.800 -0.018 0.000 2.151 103 G HA2 -0.112 3.849 3.960 0.002 0.000 0.140 103 G HA3 -0.112 3.849 3.960 0.002 0.000 0.140 103 G C -0.419 174.476 174.900 -0.008 0.000 1.020 103 G CA -0.448 44.643 45.100 -0.014 0.000 0.688 103 G HN 0.091 nan 8.290 nan 0.000 0.500 104 L N 1.411 122.629 121.223 -0.009 0.000 2.344 104 L HA 0.842 5.184 4.340 0.002 0.000 0.272 104 L C 0.720 177.588 176.870 -0.003 0.000 1.035 104 L CA -0.366 54.472 54.840 -0.003 0.000 0.807 104 L CB 1.974 44.032 42.059 -0.002 0.000 1.237 104 L HN 0.339 nan 8.230 nan 0.000 0.442 105 T N -1.922 112.637 114.554 0.007 0.000 2.903 105 T HA 0.659 5.010 4.350 0.002 0.000 0.299 105 T C -0.618 174.098 174.700 0.027 0.000 1.093 105 T CA -0.769 61.340 62.100 0.015 0.000 1.002 105 T CB 1.909 70.796 68.868 0.030 0.000 1.127 105 T HN 0.403 nan 8.240 nan 0.000 0.488 106 S N 1.443 117.162 115.700 0.032 0.000 2.677 106 S HA 0.736 5.207 4.470 0.002 0.000 0.283 106 S C -0.452 174.217 174.600 0.115 0.000 1.159 106 S CA -0.907 57.327 58.200 0.057 0.000 1.001 106 S CB 1.550 64.769 63.200 0.030 0.000 1.032 106 S HN 1.113 nan 8.310 nan 0.000 0.487 107 S N 2.667 118.455 115.700 0.146 0.000 2.607 107 S HA 0.862 5.333 4.470 0.002 0.000 0.303 107 S C -0.617 174.115 174.600 0.219 0.000 1.086 107 S CA -0.802 57.528 58.200 0.215 0.000 0.995 107 S CB 1.512 64.827 63.200 0.192 0.000 1.084 107 S HN 0.760 nan 8.310 nan 0.000 0.507 108 I N 1.541 122.271 120.570 0.265 0.000 2.548 108 I HA 0.419 4.590 4.170 0.002 0.000 0.287 108 I C -2.027 174.216 176.117 0.211 0.000 1.103 108 I CA -0.948 60.480 61.300 0.213 0.000 1.049 108 I CB 1.557 39.660 38.000 0.170 0.000 1.232 108 I HN 0.918 nan 8.210 nan 0.000 0.429 109 Y N 7.199 127.544 120.300 0.074 0.000 2.336 109 Y HA 0.515 5.066 4.550 0.002 0.000 0.335 109 Y C -0.760 175.099 175.900 -0.068 0.000 1.046 109 Y CA 0.058 58.157 58.100 -0.002 0.000 1.198 109 Y CB 1.189 39.587 38.460 -0.102 0.000 1.182 109 Y HN 0.310 nan 8.280 nan 0.000 0.502 110 V N 7.402 127.125 119.914 -0.317 0.000 2.459 110 V HA 0.302 4.423 4.120 0.002 0.000 0.295 110 V C -0.870 175.090 176.094 -0.224 0.000 1.029 110 V CA -0.890 61.293 62.300 -0.196 0.000 0.874 110 V CB 1.241 32.883 31.823 -0.302 0.000 0.985 110 V HN 0.528 nan 8.190 nan 0.000 0.438 111 F N 3.396 123.374 119.950 0.046 0.000 2.388 111 F HA 0.498 5.027 4.527 0.002 0.000 0.358 111 F C 0.206 175.994 175.800 -0.019 0.000 1.122 111 F CA -0.648 57.390 58.000 0.063 0.000 1.056 111 F CB 1.838 40.887 39.000 0.083 0.000 1.155 111 F HN 0.193 nan 8.300 nan 0.000 0.461 112 V N 4.972 124.978 119.914 0.153 0.000 2.270 112 V HA 0.298 4.420 4.120 0.002 0.000 0.263 112 V C 0.524 176.652 176.094 0.057 0.000 1.066 112 V CA -0.902 61.428 62.300 0.050 0.000 0.857 112 V CB 0.295 32.114 31.823 -0.008 0.000 1.099 112 V HN 0.607 nan 8.190 nan 0.000 0.476 113 R N 3.089 123.611 120.500 0.036 0.000 2.480 113 R HA 0.100 4.441 4.340 0.002 0.000 0.303 113 R C -0.617 175.667 176.300 -0.025 0.000 0.985 113 R CA 0.401 56.495 56.100 -0.010 0.000 1.051 113 R CB 0.278 30.550 30.300 -0.046 0.000 0.935 113 R HN 0.693 nan 8.270 nan 0.000 0.410 114 D N 4.941 125.319 120.400 -0.035 0.000 2.696 114 D HA 0.242 4.883 4.640 0.002 0.000 0.251 114 D C -2.150 174.115 176.300 -0.058 0.000 1.188 114 D CA -2.064 51.914 54.000 -0.036 0.000 0.876 114 D CB 2.381 43.170 40.800 -0.018 0.000 1.334 114 D HN 0.215 nan 8.370 nan 0.000 0.540 115 P HA 0.094 nan 4.420 nan 0.000 0.224 115 P C 0.765 178.037 177.300 -0.047 0.000 1.157 115 P CA 0.573 63.636 63.100 -0.062 0.000 0.799 115 P CB 0.524 32.194 31.700 -0.050 0.000 0.809 116 A N -0.275 122.529 122.820 -0.027 0.000 1.878 116 A HA -0.025 4.297 4.320 0.002 0.000 0.213 116 A C 1.472 179.056 177.584 0.001 0.000 1.192 116 A CA 0.901 52.933 52.037 -0.007 0.000 0.619 116 A CB -0.638 18.363 19.000 0.001 0.000 0.837 116 A HN 0.052 nan 8.150 nan 0.000 0.446 117 K N 0.994 121.389 120.400 -0.007 0.000 2.357 117 K HA 0.438 4.759 4.320 0.002 0.000 0.251 117 K C 0.328 176.904 176.600 -0.040 0.000 1.069 117 K CA -0.260 56.030 56.287 0.005 0.000 0.994 117 K CB 0.437 32.946 32.500 0.015 0.000 1.411 117 K HN 0.368 nan 8.250 nan 0.000 0.450 118 L N 3.490 124.649 121.223 -0.107 0.000 2.127 118 L HA 0.197 4.538 4.340 0.002 0.000 0.203 118 L C -0.261 176.413 176.870 -0.327 0.000 1.080 118 L CA 0.955 55.616 54.840 -0.299 0.000 0.768 118 L CB 0.225 41.958 42.059 -0.543 0.000 0.924 118 L HN 0.455 nan 8.230 nan 0.000 0.444 119 F N 0.180 120.161 119.950 0.052 0.000 2.422 119 F HA 0.355 4.883 4.527 0.002 0.000 0.333 119 F C 0.066 175.874 175.800 0.013 0.000 1.095 119 F CA -0.721 57.325 58.000 0.076 0.000 1.038 119 F CB 1.137 40.223 39.000 0.144 0.000 1.156 119 F HN -0.212 nan 8.300 nan 0.000 0.483 120 L N 4.226 125.539 121.223 0.150 0.000 2.260 120 L HA 0.563 4.904 4.340 0.002 0.000 0.289 120 L C -0.589 176.075 176.870 -0.344 0.000 1.057 120 L CA -0.583 54.148 54.840 -0.181 0.000 0.811 120 L CB 0.857 42.742 42.059 -0.289 0.000 1.184 120 L HN 0.381 nan 8.230 nan 0.000 0.429 121 V N 1.702 121.420 119.914 -0.327 0.000 3.001 121 V HA 0.822 4.943 4.120 0.002 0.000 0.314 121 V C 0.566 176.570 176.094 -0.151 0.000 1.099 121 V CA 0.025 62.242 62.300 -0.138 0.000 0.989 121 V CB 1.833 33.659 31.823 0.004 0.000 1.040 121 V HN 0.931 nan 8.190 nan 0.000 0.434 122 G N 1.925 110.812 108.800 0.144 0.000 3.827 122 G HA2 0.009 3.971 3.960 0.002 0.000 0.218 122 G HA3 0.009 3.971 3.960 0.002 0.000 0.218 122 G C -0.328 174.834 174.900 0.436 0.000 0.892 122 G CA -0.425 44.884 45.100 0.349 0.000 0.857 122 G HN 0.433 nan 8.290 nan 0.000 0.508 123 L N 1.807 123.297 121.223 0.445 0.000 2.375 123 L HA 0.541 4.883 4.340 0.002 0.000 0.268 123 L C -1.797 175.231 176.870 0.265 0.000 1.058 123 L CA -1.921 53.104 54.840 0.309 0.000 0.803 123 L CB 1.379 43.513 42.059 0.124 0.000 1.212 123 L HN -0.044 nan 8.230 nan 0.000 0.451 124 P HA 0.187 nan 4.420 nan 0.000 0.277 124 P C -1.237 176.231 177.300 0.280 0.000 1.276 124 P CA -0.500 62.747 63.100 0.245 0.000 0.788 124 P CB 0.620 32.567 31.700 0.411 0.000 1.114 125 L N 1.408 122.681 121.223 0.082 0.000 2.377 125 L HA 0.448 4.789 4.340 0.002 0.000 0.270 125 L C -1.325 175.450 176.870 -0.158 0.000 0.991 125 L CA -0.273 54.612 54.840 0.074 0.000 0.851 125 L CB -0.126 41.993 42.059 0.099 0.000 1.218 125 L HN 0.324 nan 8.230 nan 0.000 0.420 126 F N 1.646 121.640 119.950 0.074 0.000 2.556 126 F HA 0.840 5.368 4.527 0.002 0.000 0.327 126 F C 0.736 176.576 175.800 0.067 0.000 1.059 126 F CA -0.631 57.412 58.000 0.071 0.000 0.953 126 F CB 2.384 41.419 39.000 0.057 0.000 1.227 126 F HN 0.410 nan 8.300 nan 0.000 0.478 127 G N 1.628 110.585 108.800 0.261 0.000 2.752 127 G HA2 0.453 4.415 3.960 0.002 0.000 0.298 127 G HA3 0.453 4.415 3.960 0.002 0.000 0.298 127 G C -2.210 172.791 174.900 0.169 0.000 1.434 127 G CA -0.945 44.264 45.100 0.180 0.000 1.004 127 G HN 0.495 nan 8.290 nan 0.000 0.560 128 K N 1.049 121.526 120.400 0.128 0.000 2.144 128 K HA 0.389 4.710 4.320 0.002 0.000 0.270 128 K C 0.501 177.151 176.600 0.082 0.000 1.005 128 K CA -0.578 55.770 56.287 0.102 0.000 0.932 128 K CB 1.100 33.644 32.500 0.074 0.000 1.021 128 K HN 0.547 nan 8.250 nan 0.000 0.462 129 E N 2.614 122.849 120.200 0.058 0.000 2.415 129 E HA -0.082 4.269 4.350 0.002 0.000 0.263 129 E C -0.681 175.923 176.600 0.006 0.000 0.995 129 E CA 0.466 56.875 56.400 0.015 0.000 0.915 129 E CB 0.209 29.882 29.700 -0.046 0.000 0.951 129 E HN 0.692 nan 8.360 nan 0.000 0.449 130 D N 1.414 121.816 120.400 0.004 0.000 3.077 130 D HA -0.173 4.468 4.640 0.002 0.000 0.212 130 D C -0.347 175.970 176.300 0.028 0.000 1.125 130 D CA 1.240 55.244 54.000 0.006 0.000 0.970 130 D CB -1.342 39.453 40.800 -0.010 0.000 1.110 130 D HN 0.312 nan 8.370 nan 0.000 0.419 131 S N -1.152 114.575 115.700 0.046 0.000 2.855 131 S HA 0.519 4.990 4.470 0.002 0.000 0.308 131 S C -0.947 173.692 174.600 0.066 0.000 1.077 131 S CA -0.556 57.674 58.200 0.050 0.000 0.896 131 S CB 1.837 65.067 63.200 0.050 0.000 1.339 131 S HN -0.026 nan 8.310 nan 0.000 0.602 132 D N 0.571 121.008 120.400 0.062 0.000 2.384 132 D HA 0.703 5.344 4.640 0.002 0.000 0.250 132 D C -0.999 175.343 176.300 0.071 0.000 1.029 132 D CA -0.215 53.823 54.000 0.065 0.000 0.990 132 D CB 1.673 42.503 40.800 0.050 0.000 1.175 132 D HN 0.633 nan 8.370 nan 0.000 0.532 133 A N 1.246 124.103 122.820 0.061 0.000 2.530 133 A HA 0.319 4.640 4.320 0.002 0.000 0.279 133 A C -0.944 176.651 177.584 0.019 0.000 1.109 133 A CA -0.617 51.455 52.037 0.058 0.000 0.763 133 A CB 0.588 19.629 19.000 0.068 0.000 1.257 133 A HN 0.490 nan 8.150 nan 0.000 0.424 134 L N 3.948 125.181 121.223 0.017 0.000 2.369 134 L HA 0.319 4.660 4.340 0.002 0.000 0.279 134 L C -0.543 176.288 176.870 -0.066 0.000 1.108 134 L CA -0.257 54.573 54.840 -0.016 0.000 0.852 134 L CB 1.020 43.078 42.059 -0.000 0.000 1.169 134 L HN 0.453 nan 8.230 nan 0.000 0.452 135 V N 6.868 126.683 119.914 -0.165 0.000 2.352 135 V HA 0.162 4.283 4.120 0.002 0.000 0.253 135 V C 0.829 176.714 176.094 -0.348 0.000 1.083 135 V CA -0.351 61.719 62.300 -0.384 0.000 0.993 135 V CB 0.177 31.671 31.823 -0.548 0.000 1.111 135 V HN 0.685 nan 8.190 nan 0.000 0.490 136 R N 3.957 124.354 120.500 -0.172 0.000 2.606 136 R HA 0.109 4.450 4.340 0.002 0.000 0.276 136 R C 0.393 176.828 176.300 0.225 0.000 1.416 136 R CA 0.024 56.158 56.100 0.057 0.000 1.064 136 R CB -0.352 29.989 30.300 0.068 0.000 1.117 136 R HN 0.906 nan 8.270 nan 0.000 0.543 137 c N 0.401 119.081 118.600 0.134 0.000 3.206 137 c HA 0.365 4.936 4.570 0.002 0.000 0.206 137 c C -2.239 172.095 174.090 0.406 0.000 1.836 137 c CA -2.661 53.828 56.329 0.266 0.000 1.382 137 c CB -0.076 42.444 42.510 0.017 0.000 2.405 137 c HN 0.421 nan 8.230 nan 0.000 0.516 138 P HA 0.193 nan 4.420 nan 0.000 0.266 138 P C -0.097 177.366 177.300 0.272 0.000 1.193 138 P CA 0.793 64.078 63.100 0.308 0.000 0.770 138 P CB 0.938 32.810 31.700 0.287 0.000 0.836 139 L N 0.226 121.544 121.223 0.158 0.000 2.375 139 L HA 0.591 4.932 4.340 0.002 0.000 0.268 139 L C 1.413 178.375 176.870 0.153 0.000 1.058 139 L CA -0.691 54.157 54.840 0.014 0.000 0.803 139 L CB 0.666 42.560 42.059 -0.275 0.000 1.212 139 L HN 0.347 nan 8.230 nan 0.000 0.451 140 T N -4.643 109.933 114.554 0.037 0.000 3.040 140 T HA 0.113 4.465 4.350 0.002 0.000 0.250 140 T C 0.132 174.833 174.700 0.002 0.000 1.058 140 T CA 0.056 62.238 62.100 0.137 0.000 0.988 140 T CB -0.183 68.715 68.868 0.050 0.000 0.993 140 T HN 0.639 nan 8.240 nan 0.000 0.519 141 D N 1.955 122.234 120.400 -0.201 0.000 2.473 141 D HA 0.335 4.977 4.640 0.002 0.000 0.253 141 D C -2.073 173.936 176.300 -0.484 0.000 1.233 141 D CA -2.386 51.419 54.000 -0.325 0.000 0.908 141 D CB 2.517 43.164 40.800 -0.253 0.000 1.170 141 D HN -0.054 nan 8.370 nan 0.000 0.558 142 P HA -0.020 nan 4.420 nan 0.000 0.240 142 P C 0.451 177.509 177.300 -0.403 0.000 1.190 142 P CA 0.214 62.894 63.100 -0.700 0.000 0.781 142 P CB 0.464 31.509 31.700 -1.093 0.000 0.931 143 Q N 1.406 121.004 119.800 -0.336 0.000 3.247 143 Q HA 0.290 4.632 4.340 0.002 0.000 0.326 143 Q C -0.386 175.490 176.000 -0.207 0.000 1.402 143 Q CA -0.314 55.351 55.803 -0.229 0.000 0.994 143 Q CB -0.500 28.124 28.738 -0.191 0.000 1.647 143 Q HN 0.037 nan 8.270 nan 0.000 0.523 144 V N -2.055 117.734 119.914 -0.208 0.000 3.147 144 V HA 0.830 4.951 4.120 0.002 0.000 0.306 144 V C -0.574 175.433 176.094 -0.145 0.000 1.209 144 V CA -0.834 61.350 62.300 -0.192 0.000 1.023 144 V CB 1.982 33.672 31.823 -0.221 0.000 1.059 144 V HN 0.328 nan 8.190 nan 0.000 0.435 145 S N 0.686 116.295 115.700 -0.151 0.000 2.689 145 S HA 0.645 5.117 4.470 0.002 0.000 0.306 145 S C -0.137 174.415 174.600 -0.079 0.000 1.104 145 S CA -0.326 57.817 58.200 -0.096 0.000 0.973 145 S CB 1.576 64.712 63.200 -0.106 0.000 1.121 145 S HN 1.317 nan 8.310 nan 0.000 0.523 146 Q N -1.086 118.731 119.800 0.029 0.000 2.481 146 Q HA -0.226 4.116 4.340 0.002 0.000 0.272 146 Q C -1.030 175.135 176.000 0.275 0.000 1.157 146 Q CA 0.545 56.434 55.803 0.143 0.000 0.935 146 Q CB -1.875 26.907 28.738 0.074 0.000 1.338 146 Q HN 0.796 nan 8.270 nan 0.000 0.494 147 Y N 1.777 122.148 120.300 0.118 0.000 2.784 147 Y HA 0.188 4.739 4.550 0.002 0.000 0.355 147 Y C 0.529 176.555 175.900 0.209 0.000 1.198 147 Y CA 0.679 58.879 58.100 0.166 0.000 1.588 147 Y CB -0.069 38.463 38.460 0.121 0.000 1.220 147 Y HN 0.241 nan 8.280 nan 0.000 0.517 148 S N 5.127 120.829 115.700 0.002 0.000 2.794 148 S HA 0.688 5.160 4.470 0.002 0.000 0.299 148 S C -1.304 172.984 174.600 -0.520 0.000 1.179 148 S CA -1.245 56.850 58.200 -0.175 0.000 0.838 148 S CB 1.545 64.872 63.200 0.213 0.000 1.206 148 S HN 0.499 nan 8.310 nan 0.000 0.523 149 L N 1.090 121.691 121.223 -1.036 0.000 2.325 149 L HA 0.691 5.033 4.340 0.002 0.000 0.278 149 L C -1.208 175.389 176.870 -0.455 0.000 1.023 149 L CA -0.866 53.473 54.840 -0.834 0.000 0.811 149 L CB 1.618 42.979 42.059 -1.163 0.000 1.249 149 L HN 0.672 nan 8.230 nan 0.000 0.431 150 I N 1.894 122.292 120.570 -0.285 0.000 2.969 150 I HA 0.298 4.470 4.170 0.002 0.000 0.307 150 I C -0.464 175.548 176.117 -0.176 0.000 1.149 150 I CA -0.934 60.254 61.300 -0.188 0.000 1.008 150 I CB 2.113 40.021 38.000 -0.155 0.000 1.232 150 I HN 0.558 nan 8.210 nan 0.000 0.435 151 E N 3.817 123.929 120.200 -0.147 0.000 2.376 151 E HA 0.042 4.393 4.350 0.002 0.000 0.266 151 E C 1.112 177.629 176.600 -0.139 0.000 1.009 151 E CA 0.376 56.699 56.400 -0.128 0.000 0.902 151 E CB 0.504 30.142 29.700 -0.104 0.000 0.972 151 E HN 0.726 nan 8.360 nan 0.000 0.439 152 c N 3.538 122.067 118.600 -0.119 0.000 2.409 152 c HA -0.007 4.564 4.570 0.002 0.000 0.288 152 c C 0.865 174.876 174.090 -0.133 0.000 1.395 152 c CA 0.624 56.880 56.329 -0.121 0.000 1.792 152 c CB -0.436 42.023 42.510 -0.084 0.000 1.847 152 c HN 0.692 nan 8.230 nan 0.000 0.534 153 D N -0.164 120.165 120.400 -0.118 0.000 2.440 153 D HA 0.260 4.901 4.640 0.002 0.000 0.216 153 D C 1.810 178.039 176.300 -0.119 0.000 1.150 153 D CA 1.032 54.967 54.000 -0.109 0.000 0.832 153 D CB 0.567 41.320 40.800 -0.079 0.000 0.992 153 D HN 0.721 nan 8.370 nan 0.000 0.502 154 G N 1.566 110.279 108.800 -0.145 0.000 2.176 154 G HA2 -0.299 3.662 3.960 0.002 0.000 0.253 154 G HA3 -0.299 3.662 3.960 0.002 0.000 0.253 154 G C 0.587 175.423 174.900 -0.105 0.000 0.979 154 G CA 0.174 45.189 45.100 -0.142 0.000 0.641 154 G HN 0.308 nan 8.290 nan 0.000 0.530 155 K N 0.737 121.085 120.400 -0.088 0.000 2.386 155 K HA 0.547 4.868 4.320 0.002 0.000 0.249 155 K C 1.082 177.644 176.600 -0.062 0.000 1.055 155 K CA 0.222 56.470 56.287 -0.065 0.000 0.930 155 K CB 0.233 32.701 32.500 -0.052 0.000 1.230 155 K HN 0.483 nan 8.250 nan 0.000 0.507 156 S N 0.403 116.076 115.700 -0.044 0.000 2.537 156 S HA 0.309 4.781 4.470 0.002 0.000 0.275 156 S C -0.233 174.349 174.600 -0.030 0.000 1.272 156 S CA -0.942 57.237 58.200 -0.033 0.000 1.050 156 S CB 0.411 63.599 63.200 -0.019 0.000 0.961 156 S HN 0.250 nan 8.310 nan 0.000 0.496 157 L N 2.848 124.054 121.223 -0.028 0.000 2.418 157 L HA 0.475 4.817 4.340 0.002 0.000 0.265 157 L C -1.928 174.939 176.870 -0.005 0.000 1.143 157 L CA -1.736 53.085 54.840 -0.032 0.000 0.809 157 L CB -0.809 41.232 42.059 -0.029 0.000 1.124 157 L HN 0.544 nan 8.230 nan 0.000 0.456 158 P HA 0.001 nan 4.420 nan 0.000 0.266 158 P C 0.716 178.054 177.300 0.063 0.000 1.186 158 P CA 0.196 63.338 63.100 0.070 0.000 0.767 158 P CB 0.297 32.101 31.700 0.173 0.000 0.820 159 T N -1.435 113.162 114.554 0.071 0.000 2.708 159 T HA -0.207 4.144 4.350 0.002 0.000 0.266 159 T C 0.860 175.596 174.700 0.059 0.000 1.037 159 T CA 1.673 63.803 62.100 0.051 0.000 1.146 159 T CB -0.789 68.103 68.868 0.041 0.000 0.865 159 T HN 0.483 nan 8.240 nan 0.000 0.435 160 D N 0.717 121.178 120.400 0.102 0.000 2.319 160 D HA 0.154 4.795 4.640 0.002 0.000 0.230 160 D C 0.482 176.875 176.300 0.155 0.000 1.094 160 D CA -0.366 53.700 54.000 0.110 0.000 0.856 160 D CB -0.400 40.465 40.800 0.108 0.000 0.915 160 D HN 0.309 nan 8.370 nan 0.000 0.517 161 L N 1.611 122.904 121.223 0.115 0.000 2.361 161 L HA 0.303 4.645 4.340 0.002 0.000 0.278 161 L C -0.808 176.075 176.870 0.022 0.000 1.113 161 L CA 0.579 55.431 54.840 0.020 0.000 0.849 161 L CB 0.431 42.389 42.059 -0.169 0.000 1.155 161 L HN -0.062 nan 8.230 nan 0.000 0.452 162 T N 6.582 121.152 114.554 0.028 0.000 2.824 162 T HA 0.597 4.948 4.350 0.002 0.000 0.282 162 T C -0.510 174.204 174.700 0.024 0.000 0.993 162 T CA -0.261 61.812 62.100 -0.044 0.000 0.967 162 T CB 1.191 70.032 68.868 -0.045 0.000 0.960 162 T HN 0.432 nan 8.240 nan 0.000 0.441 163 F N 0.256 120.172 119.950 -0.057 0.000 2.603 163 F HA 0.899 5.428 4.527 0.002 0.000 0.317 163 F C -1.342 174.427 175.800 -0.053 0.000 1.066 163 F CA -1.575 56.383 58.000 -0.071 0.000 0.941 163 F CB 1.170 40.102 39.000 -0.114 0.000 1.291 163 F HN 0.238 nan 8.300 nan 0.000 0.472 164 V N 2.423 122.465 119.914 0.213 0.000 2.380 164 V HA 0.415 4.536 4.120 0.002 0.000 0.286 164 V C -2.484 173.709 176.094 0.165 0.000 1.015 164 V CA -1.789 60.587 62.300 0.126 0.000 0.834 164 V CB 1.287 33.147 31.823 0.061 0.000 1.009 164 V HN 0.624 nan 8.190 nan 0.000 0.428 165 P HA 0.227 nan 4.420 nan 0.000 0.269 165 P C -0.452 176.998 177.300 0.250 0.000 1.209 165 P CA -0.011 63.196 63.100 0.178 0.000 0.776 165 P CB 0.435 32.270 31.700 0.224 0.000 0.876 166 N N 3.157 122.079 118.700 0.370 0.000 2.747 166 N HA 0.171 4.912 4.740 0.002 0.000 0.262 166 N C -2.407 173.260 175.510 0.261 0.000 1.261 166 N CA -1.849 51.351 53.050 0.250 0.000 0.809 166 N CB 0.943 39.516 38.487 0.143 0.000 1.450 166 N HN -0.015 nan 8.380 nan 0.000 0.560 167 P HA -0.150 nan 4.420 nan 0.000 0.218 167 P C 0.526 177.879 177.300 0.089 0.000 1.150 167 P CA 1.570 64.672 63.100 0.005 0.000 0.841 167 P CB 0.403 32.098 31.700 -0.009 0.000 0.784 168 K N -2.229 118.156 120.400 -0.024 0.000 2.400 168 K HA 0.232 4.553 4.320 0.002 0.000 0.194 168 K C 1.567 178.216 176.600 0.082 0.000 1.033 168 K CA 0.813 57.010 56.287 -0.149 0.000 1.021 168 K CB 0.204 32.402 32.500 -0.502 0.000 0.808 168 K HN 0.107 nan 8.250 nan 0.000 0.505 169 A N 0.338 123.225 122.820 0.112 0.000 1.853 169 A HA 0.521 4.842 4.320 0.002 0.000 0.204 169 A C 0.750 178.426 177.584 0.154 0.000 1.724 169 A CA 0.672 52.781 52.037 0.119 0.000 1.105 169 A CB 0.800 19.844 19.000 0.074 0.000 1.101 169 A HN 0.288 nan 8.150 nan 0.000 0.495 170 G N -1.073 107.842 108.800 0.192 0.000 2.339 170 G HA2 0.312 4.274 3.960 0.002 0.000 0.275 170 G HA3 0.312 4.274 3.960 0.002 0.000 0.275 170 G C -1.568 173.410 174.900 0.129 0.000 1.323 170 G CA -0.373 44.848 45.100 0.201 0.000 0.927 170 G HN 0.501 nan 8.290 nan 0.000 0.486 171 I N 1.500 122.037 120.570 -0.056 0.000 2.339 171 I HA 0.406 4.577 4.170 0.002 0.000 0.290 171 I C 0.123 176.188 176.117 -0.087 0.000 0.994 171 I CA -0.545 60.678 61.300 -0.128 0.000 1.191 171 I CB 1.878 39.646 38.000 -0.386 0.000 1.343 171 I HN 0.373 nan 8.210 nan 0.000 0.458 172 T N 6.865 121.422 114.554 0.005 0.000 2.806 172 T HA 0.491 4.842 4.350 0.002 0.000 0.290 172 T C 0.157 174.888 174.700 0.051 0.000 0.966 172 T CA -0.308 61.803 62.100 0.019 0.000 1.060 172 T CB 1.038 69.930 68.868 0.041 0.000 0.927 172 T HN 0.282 nan 8.240 nan 0.000 0.485 173 I N 3.680 124.267 120.570 0.028 0.000 2.342 173 I HA 0.263 4.434 4.170 0.002 0.000 0.291 173 I C 0.554 176.713 176.117 0.069 0.000 1.010 173 I CA -0.869 60.459 61.300 0.047 0.000 1.308 173 I CB 0.870 38.867 38.000 -0.006 0.000 1.400 173 I HN 0.262 nan 8.210 nan 0.000 0.488 174 K N 5.458 125.905 120.400 0.079 0.000 2.174 174 K HA 0.217 4.538 4.320 0.002 0.000 0.275 174 K C -0.120 176.548 176.600 0.113 0.000 1.015 174 K CA -0.491 55.842 56.287 0.076 0.000 0.933 174 K CB 0.648 33.178 32.500 0.049 0.000 1.025 174 K HN 0.517 nan 8.250 nan 0.000 0.463 175 N N 0.466 119.225 118.700 0.097 0.000 2.607 175 N HA -0.187 4.554 4.740 0.002 0.000 0.285 175 N C -0.575 175.036 175.510 0.169 0.000 1.151 175 N CA 0.383 53.495 53.050 0.102 0.000 0.749 175 N CB -1.004 37.528 38.487 0.075 0.000 0.923 175 N HN 0.230 nan 8.380 nan 0.000 0.552 176 V N 1.898 121.910 119.914 0.164 0.000 2.572 176 V HA 0.059 4.181 4.120 0.002 0.000 0.291 176 V C 1.062 177.167 176.094 0.019 0.000 1.039 176 V CA 0.364 62.800 62.300 0.226 0.000 1.055 176 V CB 0.921 32.865 31.823 0.201 0.000 0.969 176 V HN 0.291 nan 8.190 nan 0.000 0.482 177 K N 3.808 124.067 120.400 -0.235 0.000 2.306 177 K HA 0.543 4.865 4.320 0.002 0.000 0.236 177 K C 0.796 177.223 176.600 -0.288 0.000 1.013 177 K CA -0.968 55.078 56.287 -0.401 0.000 0.857 177 K CB 1.794 33.875 32.500 -0.698 0.000 1.214 177 K HN 0.345 nan 8.250 nan 0.000 0.449 178 R N 0.290 120.631 120.500 -0.264 0.000 2.189 178 R HA -0.067 4.275 4.340 0.002 0.000 0.223 178 R C 1.717 178.025 176.300 0.014 0.000 1.092 178 R CA 1.169 57.165 56.100 -0.174 0.000 0.989 178 R CB -0.216 29.752 30.300 -0.553 0.000 0.876 178 R HN 0.646 nan 8.270 nan 0.000 0.457 179 A N 0.237 122.974 122.820 -0.138 0.000 2.168 179 A HA -0.105 4.216 4.320 0.002 0.000 0.215 179 A C 0.977 178.649 177.584 0.145 0.000 1.152 179 A CA 0.833 52.855 52.037 -0.025 0.000 0.716 179 A CB -0.225 18.713 19.000 -0.104 0.000 0.794 179 A HN 0.244 nan 8.150 nan 0.000 0.465 180 Y N -1.152 119.210 120.300 0.103 0.000 2.510 180 Y HA 0.126 4.677 4.550 0.002 0.000 0.273 180 Y C 1.017 176.978 175.900 0.102 0.000 1.119 180 Y CA -0.890 57.257 58.100 0.078 0.000 1.286 180 Y CB -1.271 37.224 38.460 0.058 0.000 1.061 180 Y HN 0.516 nan 8.280 nan 0.000 0.542 181 H N 2.226 121.435 119.070 0.231 0.000 3.195 181 H HA -0.042 4.516 4.556 0.002 0.000 0.302 181 H C 1.038 176.415 175.328 0.082 0.000 0.950 181 H CA 0.755 56.898 56.048 0.157 0.000 1.398 181 H CB 0.111 29.985 29.762 0.187 0.000 1.377 181 H HN 0.270 nan 8.280 nan 0.000 0.572 182 R N 1.842 122.020 120.500 -0.537 0.000 3.656 182 R HA -0.186 4.155 4.340 0.002 0.000 0.297 182 R C -1.125 175.068 176.300 -0.177 0.000 1.166 182 R CA 0.507 56.342 56.100 -0.442 0.000 0.799 182 R CB -1.482 28.532 30.300 -0.477 0.000 1.285 182 R HN 0.500 nan 8.270 nan 0.000 0.477 183 L N 1.432 122.594 121.223 -0.101 0.000 2.290 183 L HA 0.407 4.749 4.340 0.002 0.000 0.284 183 L C 0.309 177.131 176.870 -0.079 0.000 1.078 183 L CA -0.244 54.558 54.840 -0.064 0.000 0.815 183 L CB 0.996 43.030 42.059 -0.042 0.000 1.162 183 L HN 0.330 nan 8.230 nan 0.000 0.435 184 c N 5.786 124.341 118.600 -0.075 0.000 2.319 184 c HA 0.897 5.468 4.570 0.002 0.000 0.335 184 c C 0.184 174.236 174.090 -0.064 0.000 1.274 184 c CA -0.579 55.714 56.329 -0.060 0.000 1.806 184 c CB 0.030 42.501 42.510 -0.065 0.000 2.329 184 c HN 0.855 nan 8.230 nan 0.000 0.524 185 V N 1.836 121.728 119.914 -0.036 0.000 3.074 185 V HA 0.796 4.918 4.120 0.002 0.000 0.314 185 V C -0.586 175.496 176.094 -0.021 0.000 1.117 185 V CA -0.935 61.316 62.300 -0.081 0.000 1.014 185 V CB 1.702 33.431 31.823 -0.158 0.000 1.057 185 V HN 1.030 nan 8.190 nan 0.000 0.438 186 R N 0.114 120.555 120.500 -0.097 0.000 2.725 186 R HA 0.684 5.025 4.340 0.002 0.000 0.277 186 R C -1.556 174.626 176.300 -0.196 0.000 0.987 186 R CA -0.481 55.577 56.100 -0.071 0.000 0.901 186 R CB 2.125 32.383 30.300 -0.071 0.000 1.207 186 R HN 0.895 nan 8.270 nan 0.000 0.463 187 c N 2.155 120.559 118.600 -0.327 0.000 2.435 187 c HA 0.734 5.305 4.570 0.002 0.000 0.375 187 c C 0.520 174.442 174.090 -0.279 0.000 1.281 187 c CA -0.263 55.795 56.329 -0.451 0.000 1.963 187 c CB 0.372 42.490 42.510 -0.654 0.000 2.490 187 c HN 0.795 nan 8.230 nan 0.000 0.557 188 A N 2.468 125.345 122.820 0.095 0.000 2.384 188 A HA 1.012 5.334 4.320 0.002 0.000 0.312 188 A C -0.665 177.310 177.584 0.651 0.000 1.113 188 A CA -0.321 51.996 52.037 0.467 0.000 0.779 188 A CB 1.307 20.586 19.000 0.465 0.000 1.307 188 A HN 1.633 nan 8.150 nan 0.000 0.436 189 A N 0.482 123.665 122.820 0.605 0.000 2.577 189 A HA 0.607 4.928 4.320 0.002 0.000 0.297 189 A C -0.995 176.448 177.584 -0.234 0.000 1.060 189 A CA -0.370 51.809 52.037 0.236 0.000 0.697 189 A CB 0.941 20.102 19.000 0.270 0.000 1.281 189 A HN 0.971 nan 8.150 nan 0.000 0.402 190 Q N 1.649 121.049 119.800 -0.667 0.000 2.296 190 Q HA 0.458 4.799 4.340 0.002 0.000 0.257 190 Q C -0.382 175.358 176.000 -0.434 0.000 0.942 190 Q CA -0.435 54.846 55.803 -0.869 0.000 0.939 190 Q CB 0.724 28.784 28.738 -1.130 0.000 1.198 190 Q HN 0.587 nan 8.270 nan 0.000 0.429 191 R N 4.550 124.852 120.500 -0.331 0.000 2.335 191 R HA 0.129 4.471 4.340 0.002 0.000 0.302 191 R C -1.126 175.064 176.300 -0.183 0.000 1.147 191 R CA 0.037 56.001 56.100 -0.227 0.000 1.111 191 R CB 0.208 30.394 30.300 -0.190 0.000 1.122 191 R HN 0.901 nan 8.270 nan 0.000 0.557 192 D N 2.993 123.290 120.400 -0.172 0.000 2.835 192 D HA -0.173 4.469 4.640 0.002 0.000 0.230 192 D C 0.750 176.977 176.300 -0.122 0.000 1.130 192 D CA 1.548 55.471 54.000 -0.128 0.000 0.738 192 D CB -0.999 39.741 40.800 -0.099 0.000 1.090 192 D HN 0.974 nan 8.370 nan 0.000 0.433 193 G N -1.229 107.471 108.800 -0.166 0.000 2.358 193 G HA2 -0.304 3.658 3.960 0.002 0.000 0.224 193 G HA3 -0.304 3.658 3.960 0.002 0.000 0.224 193 G C 0.507 175.315 174.900 -0.154 0.000 1.073 193 G CA 0.908 45.924 45.100 -0.139 0.000 0.635 193 G HN 1.056 nan 8.290 nan 0.000 0.509 194 T N -1.453 113.018 114.554 -0.138 0.000 2.909 194 T HA 0.535 4.886 4.350 0.002 0.000 0.289 194 T C -0.078 174.527 174.700 -0.158 0.000 1.005 194 T CA -0.282 61.776 62.100 -0.070 0.000 1.084 194 T CB 1.628 70.482 68.868 -0.024 0.000 0.975 194 T HN 0.384 nan 8.240 nan 0.000 0.509 195 W N 1.496 122.765 121.300 -0.052 0.000 2.381 195 W HA 0.657 5.319 4.660 0.002 0.000 0.329 195 W C -0.366 176.023 176.519 -0.217 0.000 1.157 195 W CA -0.936 56.337 57.345 -0.119 0.000 1.240 195 W CB 1.109 30.501 29.460 -0.113 0.000 1.199 195 W HN 0.499 nan 8.180 nan 0.000 0.579 196 L N 3.894 125.127 121.223 0.016 0.000 2.401 196 L HA 0.447 4.789 4.340 0.002 0.000 0.266 196 L C -0.426 176.446 176.870 0.005 0.000 0.991 196 L CA -1.127 53.701 54.840 -0.021 0.000 0.818 196 L CB 1.950 44.035 42.059 0.044 0.000 1.321 196 L HN 0.367 nan 8.230 nan 0.000 0.413 197 H N 0.328 119.633 119.070 0.392 0.000 2.679 197 H HA 0.492 5.049 4.556 0.002 0.000 0.367 197 H C -0.391 175.073 175.328 0.226 0.000 1.162 197 H CA -0.621 55.584 56.048 0.263 0.000 1.181 197 H CB 2.285 32.114 29.762 0.112 0.000 1.693 197 H HN 0.644 nan 8.280 nan 0.000 0.538 198 S N 0.969 116.639 115.700 -0.050 0.000 2.719 198 S HA 0.228 4.699 4.470 0.002 0.000 0.285 198 S C 0.022 174.640 174.600 0.030 0.000 1.137 198 S CA -0.848 57.300 58.200 -0.087 0.000 1.012 198 S CB 1.124 64.004 63.200 -0.533 0.000 1.134 198 S HN 0.466 nan 8.310 nan 0.000 0.544 199 D N 0.740 121.146 120.400 0.010 0.000 2.384 199 D HA 0.248 4.890 4.640 0.002 0.000 0.244 199 D C -0.182 176.037 176.300 -0.134 0.000 1.251 199 D CA 0.003 53.953 54.000 -0.083 0.000 0.961 199 D CB 0.315 41.016 40.800 -0.164 0.000 1.116 199 D HN 0.475 nan 8.370 nan 0.000 0.484 200 K N 0.354 120.657 120.400 -0.161 0.000 2.368 200 K HA 0.186 4.508 4.320 0.002 0.000 0.282 200 K C -0.582 175.870 176.600 -0.248 0.000 1.035 200 K CA 0.163 56.373 56.287 -0.127 0.000 0.973 200 K CB 0.366 32.803 32.500 -0.105 0.000 0.957 200 K HN 0.193 nan 8.250 nan 0.000 0.474 201 F N 1.350 121.246 119.950 -0.091 0.000 2.403 201 F HA 0.170 4.698 4.527 0.002 0.000 0.355 201 F C 0.264 175.999 175.800 -0.108 0.000 1.119 201 F CA -0.602 57.347 58.000 -0.084 0.000 1.007 201 F CB 1.812 40.758 39.000 -0.090 0.000 1.194 201 F HN 0.309 nan 8.300 nan 0.000 0.443 202 T N 5.561 120.118 114.554 0.006 0.000 2.738 202 T HA 0.279 4.630 4.350 0.002 0.000 0.298 202 T C -0.356 174.282 174.700 -0.104 0.000 0.962 202 T CA -0.416 61.644 62.100 -0.066 0.000 0.972 202 T CB 0.387 69.186 68.868 -0.114 0.000 0.928 202 T HN 0.354 nan 8.240 nan 0.000 0.474 203 L N 4.656 125.823 121.223 -0.092 0.000 2.455 203 L HA 0.325 4.666 4.340 0.002 0.000 0.272 203 L C -0.273 176.497 176.870 -0.166 0.000 1.174 203 L CA 0.484 55.262 54.840 -0.103 0.000 0.869 203 L CB 0.096 42.134 42.059 -0.035 0.000 1.130 203 L HN 0.272 nan 8.230 nan 0.000 0.474 204 K N 5.982 126.247 120.400 -0.224 0.000 2.450 204 K HA 0.459 4.780 4.320 0.002 0.000 0.257 204 K C -1.059 175.572 176.600 0.052 0.000 0.953 204 K CA -0.567 55.630 56.287 -0.151 0.000 0.844 204 K CB 1.731 33.920 32.500 -0.519 0.000 1.103 204 K HN 0.558 nan 8.250 nan 0.000 0.429 205 V N 0.789 120.881 119.914 0.297 0.000 2.532 205 V HA 0.565 4.686 4.120 0.002 0.000 0.295 205 V C -0.072 176.167 176.094 0.243 0.000 1.041 205 V CA -0.922 61.538 62.300 0.267 0.000 0.926 205 V CB 1.319 33.330 31.823 0.314 0.000 0.992 205 V HN 0.608 nan 8.190 nan 0.000 0.457 206 R N 3.345 123.977 120.500 0.220 0.000 2.349 206 R HA 0.375 4.717 4.340 0.002 0.000 0.299 206 R C -0.186 176.218 176.300 0.173 0.000 1.027 206 R CA -0.537 55.675 56.100 0.187 0.000 0.958 206 R CB 1.009 31.399 30.300 0.150 0.000 1.047 206 R HN 0.921 nan 8.270 nan 0.000 0.468 207 E N 2.408 122.725 120.200 0.195 0.000 2.360 207 E HA 0.160 4.512 4.350 0.002 0.000 0.269 207 E C -0.731 175.883 176.600 0.022 0.000 1.022 207 E CA -0.404 56.058 56.400 0.103 0.000 0.887 207 E CB 0.979 30.777 29.700 0.164 0.000 0.990 207 E HN 0.550 nan 8.360 nan 0.000 0.426 208 A N 5.162 127.958 122.820 -0.040 0.000 2.362 208 A HA 0.289 4.611 4.320 0.002 0.000 0.276 208 A C 0.077 177.621 177.584 -0.067 0.000 1.153 208 A CA -0.751 51.265 52.037 -0.036 0.000 0.813 208 A CB 0.276 19.246 19.000 -0.051 0.000 1.081 208 A HN 0.676 nan 8.150 nan 0.000 0.507 209 I N 3.664 124.212 120.570 -0.037 0.000 2.337 209 I HA 0.238 4.410 4.170 0.002 0.000 0.291 209 I C 0.428 176.464 176.117 -0.135 0.000 1.046 209 I CA 0.038 61.299 61.300 -0.065 0.000 1.324 209 I CB 0.668 38.669 38.000 0.001 0.000 1.409 209 I HN 0.821 nan 8.210 nan 0.000 0.494 210 K N 6.302 126.485 120.400 -0.361 0.000 2.860 210 K HA 0.644 4.965 4.320 0.002 0.000 0.204 210 K C -0.766 175.018 176.600 -1.359 0.000 1.127 210 K CA -0.560 55.229 56.287 -0.830 0.000 1.050 210 K CB 0.631 32.865 32.500 -0.443 0.000 0.745 210 K HN 0.409 nan 8.250 nan 0.000 0.459 211 A N 0.857 123.114 122.820 -0.938 0.000 2.572 211 A HA 0.648 4.969 4.320 0.002 0.000 0.295 211 A C -1.165 176.336 177.584 -0.137 0.000 1.072 211 A CA -0.837 50.868 52.037 -0.552 0.000 0.691 211 A CB 0.849 19.683 19.000 -0.277 0.000 1.291 211 A HN 0.213 nan 8.150 nan 0.000 0.404 212 I N 1.912 122.520 120.570 0.064 0.000 2.638 212 I HA 0.335 4.506 4.170 0.002 0.000 0.286 212 I C -1.893 174.245 176.117 0.035 0.000 1.088 212 I CA -1.331 60.051 61.300 0.137 0.000 1.397 212 I CB 0.320 38.408 38.000 0.146 0.000 1.414 212 I HN 0.410 nan 8.210 nan 0.000 0.566 213 P HA 0.141 nan 4.420 nan 0.000 0.271 213 P C -1.106 176.185 177.300 -0.015 0.000 1.244 213 P CA -0.215 62.878 63.100 -0.011 0.000 0.793 213 P CB 0.472 32.144 31.700 -0.047 0.000 0.984 214 V N 1.816 121.720 119.914 -0.016 0.000 2.407 214 V HA 0.283 4.404 4.120 0.002 0.000 0.291 214 V C -0.069 176.007 176.094 -0.029 0.000 1.018 214 V CA -0.463 61.828 62.300 -0.016 0.000 0.842 214 V CB 1.726 33.545 31.823 -0.007 0.000 0.996 214 V HN 0.193 nan 8.190 nan 0.000 0.426 215 V N 4.002 123.896 119.914 -0.033 0.000 2.581 215 V HA 0.883 5.005 4.120 0.002 0.000 0.303 215 V C -0.024 176.057 176.094 -0.022 0.000 1.041 215 V CA -0.400 61.871 62.300 -0.047 0.000 0.907 215 V CB 2.099 33.878 31.823 -0.073 0.000 0.994 215 V HN 0.996 nan 8.190 nan 0.000 0.442 216 S N 2.343 118.031 115.700 -0.019 0.000 2.533 216 S HA 0.853 5.324 4.470 0.002 0.000 0.271 216 S C -1.395 173.225 174.600 0.033 0.000 1.143 216 S CA -0.697 57.509 58.200 0.010 0.000 0.891 216 S CB 1.870 65.074 63.200 0.007 0.000 1.105 216 S HN 0.563 nan 8.310 nan 0.000 0.468 217 V N 3.270 123.226 119.914 0.069 0.000 2.686 217 V HA 0.439 4.561 4.120 0.002 0.000 0.306 217 V C -1.649 174.503 176.094 0.097 0.000 1.065 217 V CA -1.575 60.795 62.300 0.118 0.000 0.894 217 V CB 1.253 33.198 31.823 0.203 0.000 1.004 217 V HN 0.819 nan 8.190 nan 0.000 0.424 218 P HA -0.101 nan 4.420 nan 0.000 0.208 218 P C 0.239 177.556 177.300 0.030 0.000 1.180 218 P CA 1.168 64.287 63.100 0.032 0.000 0.935 218 P CB 0.252 31.954 31.700 0.003 0.000 0.785 219 E N -1.216 118.996 120.200 0.020 0.000 2.283 219 E HA 0.181 4.532 4.350 0.002 0.000 0.271 219 E C 0.554 177.307 176.600 0.256 0.000 1.031 219 E CA -0.043 56.368 56.400 0.020 0.000 0.868 219 E CB 0.859 30.259 29.700 -0.500 0.000 1.094 219 E HN 0.042 nan 8.360 nan 0.000 0.401 220 T N -0.030 114.659 114.554 0.225 0.000 3.031 220 T HA 0.008 4.359 4.350 0.002 0.000 0.254 220 T C 0.307 175.151 174.700 0.241 0.000 1.060 220 T CA 0.267 62.493 62.100 0.210 0.000 1.135 220 T CB 0.214 69.160 68.868 0.129 0.000 0.896 220 T HN 0.546 nan 8.240 nan 0.000 0.472 221 S N 1.929 117.840 115.700 0.351 0.000 2.548 221 S HA 0.604 5.075 4.470 0.002 0.000 0.278 221 S C -1.693 173.210 174.600 0.505 0.000 1.150 221 S CA -1.134 57.214 58.200 0.248 0.000 0.907 221 S CB 1.855 65.125 63.200 0.117 0.000 1.108 221 S HN 0.443 nan 8.310 nan 0.000 0.459 222 H N 1.511 120.610 119.070 0.049 0.000 3.068 222 H HA 0.775 5.332 4.556 0.002 0.000 0.342 222 H C -1.150 174.178 175.328 0.001 0.000 1.284 222 H CA -1.084 54.983 56.048 0.031 0.000 1.181 222 H CB 0.776 30.567 29.762 0.049 0.000 1.898 222 H HN 1.044 nan 8.280 nan 0.000 0.540 223 L N -0.263 121.003 121.223 0.072 0.000 2.465 223 L HA 0.850 5.191 4.340 0.002 0.000 0.257 223 L C -1.630 175.237 176.870 -0.005 0.000 0.988 223 L CA -0.969 53.859 54.840 -0.018 0.000 0.827 223 L CB 2.546 44.587 42.059 -0.030 0.000 1.397 223 L HN 0.487 nan 8.230 nan 0.000 0.410 224 L N 0.389 121.585 121.223 -0.044 0.000 2.389 224 L HA 0.629 4.970 4.340 0.002 0.000 0.249 224 L C -0.531 176.314 176.870 -0.043 0.000 1.083 224 L CA -1.095 53.729 54.840 -0.026 0.000 0.876 224 L CB 2.293 44.346 42.059 -0.010 0.000 1.489 224 L HN 0.581 nan 8.230 nan 0.000 0.412 225 K N 1.168 121.552 120.400 -0.027 0.000 2.090 225 K HA 0.269 4.591 4.320 0.002 0.000 0.250 225 K C -0.653 175.928 176.600 -0.032 0.000 1.004 225 K CA -0.533 55.737 56.287 -0.028 0.000 0.919 225 K CB 1.114 33.604 32.500 -0.016 0.000 1.045 225 K HN 0.505 nan 8.250 nan 0.000 0.471 226 K N -0.804 119.578 120.400 -0.030 0.000 2.414 226 K HA 0.209 4.530 4.320 0.002 0.000 0.272 226 K C 0.841 177.432 176.600 -0.015 0.000 0.993 226 K CA 0.462 56.733 56.287 -0.027 0.000 0.964 226 K CB 0.196 32.682 32.500 -0.023 0.000 0.925 226 K HN 0.666 nan 8.250 nan 0.000 0.487 227 G N 1.795 110.589 108.800 -0.011 0.000 2.420 227 G HA2 -0.262 3.700 3.960 0.002 0.000 0.221 227 G HA3 -0.262 3.700 3.960 0.002 0.000 0.221 227 G C -0.674 174.230 174.900 0.007 0.000 1.117 227 G CA 0.196 45.295 45.100 -0.001 0.000 0.657 227 G HN 0.754 nan 8.290 nan 0.000 0.512 228 D N 2.429 122.833 120.400 0.006 0.000 2.390 228 D HA 0.484 5.125 4.640 0.002 0.000 0.249 228 D C 0.992 177.318 176.300 0.044 0.000 1.144 228 D CA 1.048 55.060 54.000 0.020 0.000 0.880 228 D CB 1.129 41.939 40.800 0.016 0.000 1.182 228 D HN 0.528 nan 8.370 nan 0.000 0.451 229 T N -0.031 114.560 114.554 0.061 0.000 2.889 229 T HA 0.563 4.914 4.350 0.002 0.000 0.291 229 T C -0.205 174.600 174.700 0.175 0.000 0.995 229 T CA -0.952 61.212 62.100 0.106 0.000 1.092 229 T CB 0.374 69.272 68.868 0.050 0.000 0.954 229 T HN 0.375 nan 8.240 nan 0.000 0.506 230 F N 0.231 120.133 119.950 -0.081 0.000 2.577 230 F HA 0.794 5.322 4.527 0.002 0.000 0.318 230 F C -0.605 175.119 175.800 -0.127 0.000 1.065 230 F CA -1.038 56.910 58.000 -0.088 0.000 0.929 230 F CB 2.140 41.082 39.000 -0.096 0.000 1.237 230 F HN 0.795 nan 8.300 nan 0.000 0.468 231 T N 0.937 115.209 114.554 -0.471 0.000 2.886 231 T HA 0.718 5.069 4.350 0.002 0.000 0.292 231 T C -1.381 173.052 174.700 -0.444 0.000 1.012 231 T CA -0.786 60.967 62.100 -0.579 0.000 0.982 231 T CB 1.431 70.132 68.868 -0.278 0.000 1.018 231 T HN 0.669 nan 8.240 nan 0.000 0.451 232 V N 2.783 122.388 119.914 -0.514 0.000 2.483 232 V HA 0.528 4.649 4.120 0.002 0.000 0.297 232 V C -0.387 175.695 176.094 -0.019 0.000 1.027 232 V CA -0.876 61.289 62.300 -0.224 0.000 0.855 232 V CB 1.874 33.500 31.823 -0.328 0.000 0.995 232 V HN 0.902 nan 8.190 nan 0.000 0.424 233 V N 4.045 124.018 119.914 0.098 0.000 2.347 233 V HA 0.300 4.421 4.120 0.002 0.000 0.280 233 V C 0.163 176.389 176.094 0.221 0.000 1.021 233 V CA -0.411 61.985 62.300 0.159 0.000 0.847 233 V CB 1.410 33.279 31.823 0.076 0.000 0.990 233 V HN 1.031 nan 8.190 nan 0.000 0.444 234 c N 5.015 123.775 118.600 0.267 0.000 2.369 234 c HA 0.644 5.215 4.570 0.002 0.000 0.358 234 c C 0.765 174.855 174.090 -0.000 0.000 1.274 234 c CA -0.015 56.357 56.329 0.072 0.000 1.935 234 c CB 0.259 42.598 42.510 -0.285 0.000 2.431 234 c HN 0.919 nan 8.230 nan 0.000 0.545 235 T N 7.607 122.153 114.554 -0.014 0.000 2.770 235 T HA 0.487 4.838 4.350 0.002 0.000 0.297 235 T C -0.440 174.232 174.700 -0.047 0.000 0.997 235 T CA -0.070 62.019 62.100 -0.019 0.000 0.949 235 T CB 0.177 69.040 68.868 -0.008 0.000 0.941 235 T HN 0.486 nan 8.240 nan 0.000 0.457 236 I N 3.571 124.107 120.570 -0.058 0.000 2.359 236 I HA 0.418 4.589 4.170 0.002 0.000 0.294 236 I C 0.377 176.463 176.117 -0.051 0.000 0.987 236 I CA -0.490 60.775 61.300 -0.058 0.000 1.225 236 I CB 1.077 39.045 38.000 -0.054 0.000 1.366 236 I HN 0.351 nan 8.210 nan 0.000 0.466 237 K N 3.940 124.327 120.400 -0.021 0.000 2.371 237 K HA 0.732 5.053 4.320 0.002 0.000 0.251 237 K C -1.348 175.281 176.600 0.048 0.000 0.934 237 K CA -0.843 55.445 56.287 0.001 0.000 0.798 237 K CB 2.374 34.873 32.500 -0.002 0.000 1.204 237 K HN 0.579 nan 8.250 nan 0.000 0.427 238 D N -0.330 120.135 120.400 0.108 0.000 2.725 238 D HA 0.036 4.677 4.640 0.002 0.000 0.292 238 D C 0.080 176.483 176.300 0.172 0.000 1.288 238 D CA -0.569 53.504 54.000 0.121 0.000 0.784 238 D CB 1.356 42.228 40.800 0.121 0.000 1.308 238 D HN 0.185 nan 8.370 nan 0.000 0.429 239 V N -0.678 119.314 119.914 0.131 0.000 3.461 239 V HA 0.330 4.452 4.120 0.002 0.000 0.267 239 V C 0.596 176.793 176.094 0.171 0.000 1.186 239 V CA 1.416 63.827 62.300 0.183 0.000 1.154 239 V CB -0.867 31.041 31.823 0.142 0.000 0.802 239 V HN 0.522 nan 8.190 nan 0.000 0.474 240 S N -0.406 115.339 115.700 0.076 0.000 2.685 240 S HA 0.464 4.935 4.470 0.002 0.000 0.282 240 S C 0.641 175.016 174.600 -0.375 0.000 1.159 240 S CA 0.275 58.440 58.200 -0.058 0.000 0.833 240 S CB 1.359 64.542 63.200 -0.029 0.000 1.151 240 S HN 0.598 nan 8.310 nan 0.000 0.485 241 T N -1.463 112.749 114.554 -0.570 0.000 3.100 241 T HA 0.138 4.489 4.350 0.002 0.000 0.253 241 T C 1.339 175.780 174.700 -0.431 0.000 1.118 241 T CA 0.691 62.181 62.100 -1.016 0.000 1.058 241 T CB -0.598 67.832 68.868 -0.729 0.000 0.953 241 T HN 0.436 nan 8.240 nan 0.000 0.515 242 S N 1.683 117.246 115.700 -0.228 0.000 2.547 242 S HA 0.092 4.564 4.470 0.002 0.000 0.235 242 S C 1.060 175.624 174.600 -0.060 0.000 0.980 242 S CA 0.314 58.448 58.200 -0.110 0.000 0.941 242 S CB -0.753 62.409 63.200 -0.063 0.000 0.763 242 S HN 0.739 nan 8.310 nan 0.000 0.532 243 V N 1.850 121.740 119.914 -0.040 0.000 2.673 243 V HA 0.239 4.361 4.120 0.002 0.000 0.303 243 V C 0.242 176.341 176.094 0.009 0.000 1.046 243 V CA -0.697 61.606 62.300 0.006 0.000 1.126 243 V CB 0.249 32.107 31.823 0.058 0.000 0.934 243 V HN 0.169 nan 8.190 nan 0.000 0.487 244 N N 3.315 122.013 118.700 -0.005 0.000 2.422 244 N HA 0.400 5.141 4.740 0.002 0.000 0.266 244 N C -0.365 175.148 175.510 0.005 0.000 1.007 244 N CA 0.140 53.197 53.050 0.012 0.000 0.941 244 N CB 1.762 40.266 38.487 0.029 0.000 1.115 244 N HN 1.120 nan 8.380 nan 0.000 0.492 245 S N 2.990 118.713 115.700 0.037 0.000 2.600 245 S HA 0.884 5.356 4.470 0.002 0.000 0.300 245 S C -0.209 174.455 174.600 0.106 0.000 1.087 245 S CA -0.778 57.433 58.200 0.018 0.000 0.965 245 S CB 1.769 64.961 63.200 -0.013 0.000 1.089 245 S HN 0.609 nan 8.310 nan 0.000 0.496 246 M N -0.136 119.510 119.600 0.075 0.000 2.643 246 M HA 0.536 5.018 4.480 0.002 0.000 0.276 246 M C -2.484 173.833 176.300 0.028 0.000 1.200 246 M CA -0.783 54.623 55.300 0.178 0.000 0.863 246 M CB 1.128 33.981 32.600 0.421 0.000 1.711 246 M HN 0.744 nan 8.290 nan 0.000 0.492 247 W N 2.008 123.303 121.300 -0.008 0.000 2.520 247 W HA 0.706 5.367 4.660 0.002 0.000 0.323 247 W C -1.253 175.225 176.519 -0.069 0.000 1.062 247 W CA -0.782 56.550 57.345 -0.021 0.000 1.215 247 W CB 1.730 31.156 29.460 -0.057 0.000 1.340 247 W HN 0.372 nan 8.180 nan 0.000 0.516 248 L N 3.098 124.624 121.223 0.504 0.000 2.319 248 L HA 0.485 4.826 4.340 0.002 0.000 0.267 248 L C -0.353 176.689 176.870 0.287 0.000 1.011 248 L CA -1.302 53.712 54.840 0.290 0.000 0.818 248 L CB 1.737 43.919 42.059 0.204 0.000 1.316 248 L HN 0.417 nan 8.230 nan 0.000 0.432 249 K N 3.373 123.832 120.400 0.098 0.000 2.592 249 K HA 0.429 4.750 4.320 0.002 0.000 0.212 249 K C -0.783 175.719 176.600 -0.163 0.000 1.013 249 K CA -0.354 55.852 56.287 -0.136 0.000 1.034 249 K CB 0.604 33.083 32.500 -0.035 0.000 1.292 249 K HN 0.687 nan 8.250 nan 0.000 0.521 250 M N 2.457 121.941 119.600 -0.192 0.000 2.111 250 M HA 0.306 4.788 4.480 0.002 0.000 0.351 250 M C -0.883 175.321 176.300 -0.160 0.000 1.214 250 M CA -0.030 55.194 55.300 -0.127 0.000 1.120 250 M CB 0.621 33.181 32.600 -0.066 0.000 1.443 250 M HN 0.371 nan 8.290 nan 0.000 0.429 251 N N 2.378 120.999 118.700 -0.131 0.000 3.046 251 N HA 0.235 4.977 4.740 0.002 0.000 0.240 251 N C -1.106 174.361 175.510 -0.071 0.000 1.017 251 N CA -0.060 52.920 53.050 -0.116 0.000 1.126 251 N CB -0.052 38.360 38.487 -0.126 0.000 1.642 251 N HN 0.483 nan 8.380 nan 0.000 0.548 252 P HA 0.112 nan 4.420 nan 0.000 0.224 252 P C -0.514 176.766 177.300 -0.033 0.000 1.159 252 P CA 0.768 63.845 63.100 -0.038 0.000 0.824 252 P CB 0.813 32.495 31.700 -0.030 0.000 0.833 253 Q N -1.438 118.341 119.800 -0.035 0.000 2.594 253 Q HA 0.283 4.624 4.340 0.002 0.000 0.278 253 Q C -3.050 172.935 176.000 -0.026 0.000 0.961 253 Q CA -2.096 53.690 55.803 -0.027 0.000 0.844 253 Q CB 1.824 30.552 28.738 -0.018 0.000 1.475 253 Q HN -0.256 nan 8.270 nan 0.000 0.389 254 P HA 0.027 nan 4.420 nan 0.000 0.258 254 P C -1.292 176.021 177.300 0.023 0.000 1.214 254 P CA 0.455 63.550 63.100 -0.007 0.000 0.872 254 P CB 0.401 32.088 31.700 -0.020 0.000 0.890 255 Q N 1.875 121.696 119.800 0.034 0.000 2.235 255 Q HA 0.323 4.664 4.340 0.002 0.000 0.256 255 Q C -0.239 175.842 176.000 0.136 0.000 0.951 255 Q CA -0.278 55.570 55.803 0.074 0.000 0.890 255 Q CB 0.799 29.566 28.738 0.048 0.000 1.279 255 Q HN 0.437 nan 8.270 nan 0.000 0.444 256 H N 2.203 121.320 119.070 0.080 0.000 2.467 256 H HA 0.444 5.001 4.556 0.002 0.000 0.326 256 H C -1.261 174.141 175.328 0.123 0.000 1.094 256 H CA -0.759 55.361 56.048 0.119 0.000 1.253 256 H CB 1.033 30.857 29.762 0.104 0.000 1.439 256 H HN 0.564 nan 8.280 nan 0.000 0.479 257 I N 4.093 124.540 120.570 -0.205 0.000 2.412 257 I HA 0.323 4.494 4.170 0.002 0.000 0.296 257 I C 0.611 176.738 176.117 0.016 0.000 0.987 257 I CA -0.284 61.011 61.300 -0.008 0.000 1.180 257 I CB 1.244 39.249 38.000 0.008 0.000 1.340 257 I HN 0.689 nan 8.210 nan 0.000 0.455 258 A N 5.891 128.814 122.820 0.173 0.000 2.132 258 A HA 0.102 4.423 4.320 0.002 0.000 0.213 258 A C 0.881 178.529 177.584 0.107 0.000 1.154 258 A CA 0.379 52.541 52.037 0.208 0.000 0.753 258 A CB -0.260 18.849 19.000 0.182 0.000 0.826 258 A HN 0.683 nan 8.150 nan 0.000 0.469 259 Q N 1.053 120.882 119.800 0.048 0.000 3.004 259 Q HA 0.292 4.633 4.340 0.002 0.000 0.256 259 Q C -1.127 174.845 176.000 -0.046 0.000 1.387 259 Q CA 0.322 56.125 55.803 0.000 0.000 0.962 259 Q CB -0.156 28.575 28.738 -0.011 0.000 1.676 259 Q HN 0.245 nan 8.270 nan 0.000 0.568 260 V N 2.209 122.087 119.914 -0.059 0.000 2.686 260 V HA 0.308 4.429 4.120 0.002 0.000 0.306 260 V C -0.083 175.838 176.094 -0.289 0.000 1.065 260 V CA -1.121 61.103 62.300 -0.126 0.000 0.894 260 V CB 2.410 34.209 31.823 -0.041 0.000 1.004 260 V HN 0.259 nan 8.190 nan 0.000 0.424 261 K N 3.687 123.956 120.400 -0.218 0.000 2.276 261 K HA 0.443 4.764 4.320 0.002 0.000 0.283 261 K C -0.414 176.029 176.600 -0.262 0.000 1.044 261 K CA -0.365 55.804 56.287 -0.197 0.000 0.944 261 K CB 0.599 33.049 32.500 -0.082 0.000 1.012 261 K HN 0.651 nan 8.250 nan 0.000 0.472 262 H N 1.944 121.022 119.070 0.013 0.000 2.467 262 H HA 0.348 4.905 4.556 0.002 0.000 0.331 262 H C -0.431 174.854 175.328 -0.073 0.000 1.120 262 H CA -0.501 55.540 56.048 -0.011 0.000 1.270 262 H CB 1.253 31.009 29.762 -0.010 0.000 1.466 262 H HN 0.519 nan 8.280 nan 0.000 0.504 263 N N 0.493 119.195 118.700 0.005 0.000 2.455 263 N HA 0.230 4.971 4.740 0.002 0.000 0.285 263 N C -1.386 173.885 175.510 -0.398 0.000 1.080 263 N CA -0.496 52.419 53.050 -0.226 0.000 0.932 263 N CB 1.961 40.410 38.487 -0.063 0.000 1.610 263 N HN 0.565 nan 8.380 nan 0.000 0.493 264 S N 0.397 115.645 115.700 -0.752 0.000 2.548 264 S HA 0.808 5.280 4.470 0.002 0.000 0.286 264 S C -1.624 172.395 174.600 -0.970 0.000 1.098 264 S CA -0.909 56.868 58.200 -0.704 0.000 0.930 264 S CB 1.304 64.359 63.200 -0.242 0.000 1.070 264 S HN 0.533 nan 8.310 nan 0.000 0.480 265 W N 0.123 121.266 121.300 -0.261 0.000 3.127 265 W HA 0.463 5.122 4.660 -0.001 0.000 0.330 265 W C -0.676 175.743 176.519 -0.167 0.000 1.187 265 W CA -0.767 56.495 57.345 -0.138 0.000 1.198 265 W CB 0.726 30.132 29.460 -0.090 0.000 1.408 265 W HN 0.631 nan 8.180 nan 0.000 0.529 266 H N 3.535 122.764 119.070 0.265 0.000 2.685 266 H HA 0.290 4.848 4.556 0.002 0.000 0.286 266 H C 1.054 176.465 175.328 0.138 0.000 1.102 266 H CA -0.208 55.961 56.048 0.202 0.000 1.254 266 H CB 1.073 30.926 29.762 0.151 0.000 1.397 266 H HN 0.295 nan 8.280 nan 0.000 0.473 267 R N 1.857 122.473 120.500 0.194 0.000 2.153 267 R HA 0.106 4.447 4.340 0.002 0.000 0.218 267 R C 1.104 177.460 176.300 0.092 0.000 1.072 267 R CA 0.437 56.601 56.100 0.107 0.000 0.990 267 R CB 0.414 30.743 30.300 0.048 0.000 0.889 267 R HN 0.659 nan 8.270 nan 0.000 0.452 268 G N -0.768 108.097 108.800 0.108 0.000 2.634 268 G HA2 0.135 4.096 3.960 0.002 0.000 0.309 268 G HA3 0.135 4.096 3.960 0.002 0.000 0.309 268 G C -0.529 174.373 174.900 0.003 0.000 1.299 268 G CA -0.445 44.691 45.100 0.060 0.000 0.798 268 G HN -0.196 nan 8.290 nan 0.000 0.490 269 D N -0.531 119.829 120.400 -0.066 0.000 2.106 269 D HA -0.051 4.590 4.640 0.002 0.000 0.191 269 D C 0.947 176.869 176.300 -0.631 0.000 0.997 269 D CA 1.608 55.394 54.000 -0.356 0.000 0.834 269 D CB -0.064 40.561 40.800 -0.292 0.000 0.956 269 D HN 0.182 nan 8.370 nan 0.000 0.448 270 F N -0.423 119.524 119.950 -0.005 0.000 2.881 270 F HA 0.255 4.784 4.527 0.003 0.000 0.343 270 F C 0.209 176.044 175.800 0.058 0.000 1.233 270 F CA -0.738 57.265 58.000 0.005 0.000 1.262 270 F CB 0.204 39.182 39.000 -0.037 0.000 0.980 270 F HN -0.297 nan 8.300 nan 0.000 0.506 271 N N 1.147 119.960 118.700 0.188 0.000 2.626 271 N HA 0.120 4.861 4.740 0.002 0.000 0.249 271 N C -1.548 174.086 175.510 0.207 0.000 1.021 271 N CA -0.375 52.776 53.050 0.167 0.000 0.886 271 N CB 0.446 39.000 38.487 0.111 0.000 1.149 271 N HN 0.191 nan 8.380 nan 0.000 0.517 272 Y N 1.675 122.012 120.300 0.062 0.000 2.361 272 Y HA 0.524 5.076 4.550 0.003 0.000 0.332 272 Y C -0.416 175.491 175.900 0.012 0.000 1.101 272 Y CA -0.812 57.282 58.100 -0.011 0.000 1.137 272 Y CB 1.079 39.507 38.460 -0.053 0.000 1.207 272 Y HN 0.465 nan 8.280 nan 0.000 0.463 273 E N 6.356 126.159 120.200 -0.661 0.000 2.275 273 E HA 0.400 4.752 4.350 0.002 0.000 0.270 273 E C -1.706 174.564 176.600 -0.550 0.000 0.882 273 E CA -0.954 55.196 56.400 -0.416 0.000 0.758 273 E CB 1.375 31.022 29.700 -0.088 0.000 1.195 273 E HN 0.788 nan 8.360 nan 0.000 0.419 274 R N 3.495 123.784 120.500 -0.351 0.000 2.621 274 R HA 0.304 4.645 4.340 0.002 0.000 0.292 274 R C -1.202 175.087 176.300 -0.017 0.000 0.969 274 R CA -0.535 55.444 56.100 -0.203 0.000 0.887 274 R CB 1.855 32.074 30.300 -0.136 0.000 1.180 274 R HN 0.609 nan 8.270 nan 0.000 0.450 275 Q N 2.332 122.172 119.800 0.067 0.000 2.381 275 Q HA 0.167 4.508 4.340 0.002 0.000 0.263 275 Q C -1.306 174.749 176.000 0.091 0.000 1.030 275 Q CA -0.596 55.269 55.803 0.102 0.000 0.772 275 Q CB 2.027 30.881 28.738 0.192 0.000 1.232 275 Q HN 0.345 nan 8.270 nan 0.000 0.476 276 E N 1.629 121.872 120.200 0.073 0.000 2.152 276 E HA 0.157 4.508 4.350 0.002 0.000 0.285 276 E C -0.999 175.763 176.600 0.270 0.000 1.043 276 E CA 0.175 56.639 56.400 0.107 0.000 0.839 276 E CB 0.917 30.593 29.700 -0.041 0.000 1.069 276 E HN 0.259 nan 8.360 nan 0.000 0.399 277 T N 4.817 119.467 114.554 0.160 0.000 2.770 277 T HA 0.308 4.659 4.350 0.002 0.000 0.297 277 T C -0.777 173.896 174.700 -0.046 0.000 0.997 277 T CA -0.613 61.536 62.100 0.081 0.000 0.949 277 T CB 0.233 69.097 68.868 -0.006 0.000 0.941 277 T HN 0.236 nan 8.240 nan 0.000 0.457 278 L N 4.901 125.971 121.223 -0.256 0.000 2.257 278 L HA 0.566 4.907 4.340 0.002 0.000 0.290 278 L C -0.304 176.189 176.870 -0.629 0.000 1.044 278 L CA 0.294 54.770 54.840 -0.606 0.000 0.810 278 L CB 0.608 41.867 42.059 -1.335 0.000 1.193 278 L HN 0.518 nan 8.230 nan 0.000 0.425 279 T N 6.772 121.068 114.554 -0.430 0.000 2.841 279 T HA 0.599 4.951 4.350 0.002 0.000 0.285 279 T C -0.435 174.127 174.700 -0.229 0.000 0.991 279 T CA -0.290 61.585 62.100 -0.375 0.000 0.966 279 T CB 1.121 69.857 68.868 -0.220 0.000 0.962 279 T HN 0.372 nan 8.240 nan 0.000 0.438 280 I N 3.642 124.124 120.570 -0.147 0.000 2.410 280 I HA 0.299 4.470 4.170 0.002 0.000 0.286 280 I C 0.521 176.685 176.117 0.079 0.000 1.009 280 I CA -0.771 60.559 61.300 0.051 0.000 1.111 280 I CB 1.880 40.038 38.000 0.264 0.000 1.262 280 I HN 0.676 nan 8.210 nan 0.000 0.443 281 S N 3.637 119.358 115.700 0.034 0.000 2.513 281 S HA 0.378 4.850 4.470 0.002 0.000 0.276 281 S C 0.267 174.887 174.600 0.033 0.000 1.254 281 S CA -0.400 57.817 58.200 0.029 0.000 1.053 281 S CB 1.272 64.478 63.200 0.010 0.000 0.958 281 S HN 0.641 nan 8.310 nan 0.000 0.491 282 S N 1.005 116.723 115.700 0.030 0.000 3.488 282 S HA -0.055 4.416 4.470 0.002 0.000 0.492 282 S C 0.453 175.061 174.600 0.013 0.000 0.779 282 S CA 0.139 58.349 58.200 0.018 0.000 1.378 282 S CB -1.881 61.326 63.200 0.011 0.000 0.924 282 S HN 1.587 nan 8.310 nan 0.000 0.719 283 A N 3.549 126.371 122.820 0.002 0.000 2.466 283 A HA 0.629 4.951 4.320 0.002 0.000 0.238 283 A C 0.769 178.333 177.584 -0.034 0.000 1.074 283 A CA 0.350 52.366 52.037 -0.034 0.000 0.774 283 A CB 0.437 19.378 19.000 -0.098 0.000 1.015 283 A HN 0.754 nan 8.150 nan 0.000 0.498 284 R N 0.135 120.612 120.500 -0.039 0.000 2.962 284 R HA 0.452 4.794 4.340 0.002 0.000 0.256 284 R C 0.623 176.900 176.300 -0.038 0.000 1.199 284 R CA -0.817 55.265 56.100 -0.030 0.000 1.012 284 R CB 0.847 31.138 30.300 -0.014 0.000 1.289 284 R HN 0.341 nan 8.270 nan 0.000 0.462 285 V N 0.814 120.711 119.914 -0.029 0.000 2.591 285 V HA -0.178 3.943 4.120 0.002 0.000 0.249 285 V C 1.715 177.791 176.094 -0.030 0.000 1.053 285 V CA 1.824 64.105 62.300 -0.032 0.000 1.068 285 V CB -0.451 31.357 31.823 -0.025 0.000 0.689 285 V HN 0.753 nan 8.190 nan 0.000 0.462 286 D N 1.053 121.441 120.400 -0.021 0.000 2.144 286 D HA -0.133 4.508 4.640 0.002 0.000 0.200 286 D C 0.285 176.578 176.300 -0.012 0.000 0.978 286 D CA 0.940 54.931 54.000 -0.016 0.000 0.833 286 D CB -0.103 40.694 40.800 -0.005 0.000 0.961 286 D HN 0.523 nan 8.370 nan 0.000 0.470 287 D N 0.279 120.677 120.400 -0.004 0.000 2.517 287 D HA 0.206 4.848 4.640 0.002 0.000 0.220 287 D C -0.662 175.641 176.300 0.004 0.000 1.158 287 D CA -0.115 53.903 54.000 0.030 0.000 0.992 287 D CB 0.519 41.337 40.800 0.030 0.000 1.058 287 D HN -0.033 nan 8.370 nan 0.000 0.516 288 S N 0.232 115.925 115.700 -0.012 0.000 2.535 288 S HA 0.879 5.350 4.470 0.002 0.000 0.272 288 S C 0.028 174.558 174.600 -0.117 0.000 1.149 288 S CA -0.544 57.631 58.200 -0.042 0.000 0.888 288 S CB 2.181 65.344 63.200 -0.061 0.000 1.110 288 S HN 0.530 nan 8.310 nan 0.000 0.463 289 G N 0.287 109.017 108.800 -0.118 0.000 2.260 289 G HA2 0.312 4.273 3.960 0.002 0.000 0.250 289 G HA3 0.312 4.273 3.960 0.002 0.000 0.250 289 G C -1.733 173.036 174.900 -0.218 0.000 1.340 289 G CA -0.166 44.815 45.100 -0.198 0.000 1.056 289 G HN 1.522 nan 8.290 nan 0.000 0.471 290 V N 0.832 120.582 119.914 -0.274 0.000 2.427 290 V HA 0.700 4.821 4.120 0.002 0.000 0.286 290 V C -0.667 175.256 176.094 -0.284 0.000 1.034 290 V CA -0.301 61.913 62.300 -0.144 0.000 0.893 290 V CB 0.966 32.758 31.823 -0.051 0.000 0.982 290 V HN 0.521 nan 8.190 nan 0.000 0.452 291 F N 4.336 124.333 119.950 0.079 0.000 2.458 291 F HA 0.659 5.189 4.527 0.004 0.000 0.336 291 F C 0.161 176.163 175.800 0.337 0.000 1.114 291 F CA -0.503 57.595 58.000 0.163 0.000 0.987 291 F CB 1.811 40.837 39.000 0.044 0.000 1.130 291 F HN 0.360 nan 8.300 nan 0.000 0.458 292 M N 4.003 123.916 119.600 0.521 0.000 2.436 292 M HA 0.509 4.990 4.480 0.002 0.000 0.331 292 M C -1.535 174.969 176.300 0.339 0.000 1.135 292 M CA -0.513 55.024 55.300 0.395 0.000 0.987 292 M CB 1.513 34.242 32.600 0.214 0.000 1.687 292 M HN 0.772 nan 8.290 nan 0.000 0.445 293 c N 5.897 124.486 118.600 -0.017 0.000 2.239 293 c HA 0.490 5.062 4.570 0.002 0.000 0.323 293 c C -1.071 172.949 174.090 -0.117 0.000 1.205 293 c CA -0.404 55.629 56.329 -0.493 0.000 1.584 293 c CB -0.637 41.311 42.510 -0.937 0.000 2.201 293 c HN 0.831 nan 8.230 nan 0.000 0.475 294 Y N 4.593 124.804 120.300 -0.149 0.000 2.361 294 Y HA 0.670 5.221 4.550 0.002 0.000 0.332 294 Y C -0.039 175.827 175.900 -0.057 0.000 1.101 294 Y CA -0.331 57.736 58.100 -0.056 0.000 1.137 294 Y CB 1.391 39.859 38.460 0.014 0.000 1.207 294 Y HN 0.872 nan 8.280 nan 0.000 0.463 295 A N 5.985 128.429 122.820 -0.627 0.000 2.442 295 A HA 0.473 4.794 4.320 0.002 0.000 0.284 295 A C -1.798 175.422 177.584 -0.606 0.000 1.058 295 A CA -0.909 50.859 52.037 -0.449 0.000 0.738 295 A CB 0.627 19.489 19.000 -0.230 0.000 1.242 295 A HN 0.774 nan 8.150 nan 0.000 0.421 296 N N 2.562 120.991 118.700 -0.451 0.000 2.269 296 N HA 0.391 5.132 4.740 0.002 0.000 0.304 296 N C -0.948 174.509 175.510 -0.088 0.000 1.072 296 N CA -0.633 52.244 53.050 -0.288 0.000 0.802 296 N CB 1.282 39.642 38.487 -0.212 0.000 1.348 296 N HN 0.430 nan 8.380 nan 0.000 0.484 297 N N -0.580 118.105 118.700 -0.026 0.000 2.620 297 N HA 0.289 5.031 4.740 0.002 0.000 0.307 297 N C 0.824 176.369 175.510 0.057 0.000 1.316 297 N CA 0.162 53.232 53.050 0.034 0.000 0.931 297 N CB 0.525 39.066 38.487 0.090 0.000 1.116 297 N HN 0.780 nan 8.380 nan 0.000 0.573 298 T N -3.057 111.550 114.554 0.090 0.000 3.069 298 T HA 0.154 4.505 4.350 0.002 0.000 0.252 298 T C 1.275 176.054 174.700 0.132 0.000 1.053 298 T CA 0.083 62.233 62.100 0.083 0.000 0.964 298 T CB -0.177 68.733 68.868 0.071 0.000 1.005 298 T HN 0.340 nan 8.240 nan 0.000 0.532 299 F N 1.912 121.856 119.950 -0.009 0.000 2.394 299 F HA 0.666 5.194 4.527 0.002 0.000 0.269 299 F C 1.377 177.175 175.800 -0.004 0.000 1.012 299 F CA 0.672 58.668 58.000 -0.007 0.000 1.138 299 F CB 0.011 39.004 39.000 -0.012 0.000 1.140 299 F HN 0.288 nan 8.300 nan 0.000 0.623 300 G N -0.798 108.107 108.800 0.176 0.000 3.247 300 G HA2 0.525 4.487 3.960 0.002 0.000 0.199 300 G HA3 0.525 4.487 3.960 0.002 0.000 0.199 300 G C -1.523 173.398 174.900 0.035 0.000 1.172 300 G CA -0.056 45.069 45.100 0.041 0.000 0.844 300 G HN 0.610 nan 8.290 nan 0.000 0.619 301 S N -2.086 113.623 115.700 0.014 0.000 2.547 301 S HA 0.822 5.294 4.470 0.002 0.000 0.270 301 S C -0.733 173.834 174.600 -0.056 0.000 1.150 301 S CA 0.072 58.219 58.200 -0.089 0.000 0.850 301 S CB 1.432 64.597 63.200 -0.059 0.000 1.118 301 S HN 2.119 nan 8.310 nan 0.000 0.461 302 A N 1.387 124.117 122.820 -0.150 0.000 2.532 302 A HA 0.978 5.299 4.320 0.002 0.000 0.290 302 A C -1.346 176.216 177.584 -0.037 0.000 1.143 302 A CA -0.838 51.168 52.037 -0.053 0.000 0.728 302 A CB 1.407 20.378 19.000 -0.048 0.000 1.317 302 A HN 1.478 nan 8.150 nan 0.000 0.414 303 N N -0.697 118.026 118.700 0.037 0.000 2.636 303 N HA 0.480 5.221 4.740 0.002 0.000 0.261 303 N C -2.092 173.456 175.510 0.063 0.000 1.195 303 N CA -0.364 52.733 53.050 0.079 0.000 0.902 303 N CB 1.516 40.125 38.487 0.203 0.000 1.627 303 N HN 0.508 nan 8.380 nan 0.000 0.491 304 V N 0.527 120.474 119.914 0.055 0.000 2.760 304 V HA 0.663 4.785 4.120 0.002 0.000 0.309 304 V C -0.180 175.996 176.094 0.137 0.000 1.077 304 V CA -0.543 61.804 62.300 0.078 0.000 0.910 304 V CB 1.871 33.728 31.823 0.057 0.000 1.008 304 V HN 0.954 nan 8.190 nan 0.000 0.424 305 T N 0.075 114.723 114.554 0.156 0.000 2.888 305 T HA 0.742 5.094 4.350 0.002 0.000 0.284 305 T C -0.389 174.443 174.700 0.220 0.000 1.017 305 T CA -0.693 61.531 62.100 0.206 0.000 1.022 305 T CB 1.916 70.873 68.868 0.149 0.000 1.013 305 T HN 0.668 nan 8.240 nan 0.000 0.465 306 T N 0.992 115.711 114.554 0.275 0.000 2.906 306 T HA 0.638 4.990 4.350 0.002 0.000 0.295 306 T C -0.886 173.917 174.700 0.172 0.000 1.061 306 T CA -0.470 61.765 62.100 0.224 0.000 1.000 306 T CB 1.564 70.588 68.868 0.260 0.000 1.103 306 T HN 0.822 nan 8.240 nan 0.000 0.486 307 T N 4.013 118.604 114.554 0.061 0.000 2.823 307 T HA 0.719 5.070 4.350 0.002 0.000 0.279 307 T C -1.110 173.544 174.700 -0.078 0.000 0.998 307 T CA -0.599 61.517 62.100 0.027 0.000 0.994 307 T CB 1.250 70.131 68.868 0.021 0.000 0.960 307 T HN 0.513 nan 8.240 nan 0.000 0.448 308 L N 2.867 124.083 121.223 -0.011 0.000 2.422 308 L HA 0.711 5.052 4.340 0.002 0.000 0.264 308 L C -1.487 175.343 176.870 -0.067 0.000 0.984 308 L CA -0.594 54.189 54.840 -0.096 0.000 0.819 308 L CB 1.700 43.682 42.059 -0.129 0.000 1.330 308 L HN 0.717 nan 8.230 nan 0.000 0.410 309 K N 4.451 124.791 120.400 -0.099 0.000 2.716 309 K HA 0.728 5.049 4.320 0.002 0.000 0.249 309 K C -1.836 174.711 176.600 -0.088 0.000 1.004 309 K CA -0.692 55.549 56.287 -0.077 0.000 0.968 309 K CB 1.675 34.145 32.500 -0.050 0.000 1.214 309 K HN 0.368 nan 8.250 nan 0.000 0.476 310 V N 0.000 119.855 119.914 -0.099 0.000 2.409 310 V HA 0.000 4.121 4.120 0.002 0.000 0.244 310 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 310 V CB 0.000 31.740 31.823 -0.138 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556