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 2iq7_1_F DATA FIRST_RESID 25 DATA SEQUENCE ScTFTDAAAA IKGKAScTSI ILNGIVVPAG TTLDMTGLKS GTTVTFQGKT DATA SEQUENCE TFGYKEWEGP LISFSGTNIN INGASGHSID CQGSRWWDSK GSNGGKTKPK DATA SEQUENCE FFYAHSLKSS NIKGLNVLNT PVQAFSINSA TTLGVYDVII DNSAGDSAGG DATA SEQUENCE HNTDAFDVGS STGVYISGAN VKNQDDcLAI NSGTNITFTG GTcSGGHGLS DATA SEQUENCE IGSVGGRSDN TVKTVTISNS KIVNSDNGVR IKTVSGATGS VSGVTYSGIT DATA SEQUENCE LSNIAKYGIV IEQDYENGSP TGTPTNGVPI TGLTLSKITG SVASSGTNVY DATA SEQUENCE ILcASGAcSN WKWSGVSVTG GKKSTKcSNI PSGSGAAc 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.533 174.600 -0.111 0.000 1.055 25 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 25 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 26 c N 2.969 121.484 118.600 -0.142 0.000 2.482 26 c HA 0.627 5.197 4.570 0.000 0.000 0.378 26 c C 0.928 174.691 174.090 -0.545 0.000 1.284 26 c CA -0.407 55.709 56.329 -0.355 0.000 1.826 26 c CB -0.617 41.708 42.510 -0.308 0.000 2.473 26 c HN 0.799 nan 8.230 nan 0.000 0.562 27 T N 4.137 118.324 114.554 -0.612 0.000 2.771 27 T HA 0.597 4.947 4.350 0.000 0.000 0.281 27 T C -0.650 173.687 174.700 -0.605 0.000 0.982 27 T CA -0.005 61.831 62.100 -0.440 0.000 0.978 27 T CB 0.420 69.163 68.868 -0.208 0.000 0.930 27 T HN 0.392 nan 8.240 nan 0.000 0.447 28 F N 1.417 121.349 119.950 -0.029 0.000 2.520 28 F HA 0.440 4.967 4.527 0.000 0.000 0.322 28 F C 1.446 177.230 175.800 -0.026 0.000 1.103 28 F CA -1.073 56.909 58.000 -0.031 0.000 0.926 28 F CB 2.049 41.022 39.000 -0.045 0.000 1.154 28 F HN 0.601 nan 8.300 nan 0.000 0.453 29 T N -3.216 111.438 114.554 0.167 0.000 3.040 29 T HA 0.186 4.536 4.350 0.000 0.000 0.266 29 T C -0.394 174.348 174.700 0.069 0.000 1.005 29 T CA -0.157 61.997 62.100 0.090 0.000 0.906 29 T CB -0.280 68.618 68.868 0.051 0.000 1.082 29 T HN 0.605 nan 8.240 nan 0.000 0.531 30 D N -0.152 120.298 120.400 0.083 0.000 2.645 30 D HA 0.535 5.175 4.640 0.000 0.000 0.228 30 D C 0.989 177.277 176.300 -0.020 0.000 1.148 30 D CA -0.641 53.374 54.000 0.025 0.000 0.860 30 D CB 1.958 42.768 40.800 0.016 0.000 1.548 30 D HN -0.013 nan 8.370 nan 0.000 0.460 31 A N 1.622 124.410 122.820 -0.054 0.000 1.877 31 A HA 0.017 4.337 4.320 0.000 0.000 0.216 31 A C 2.191 179.685 177.584 -0.149 0.000 1.186 31 A CA 2.398 54.373 52.037 -0.103 0.000 0.620 31 A CB -1.008 17.948 19.000 -0.072 0.000 0.822 31 A HN 0.748 nan 8.150 nan 0.000 0.443 32 A N -0.100 122.656 122.820 -0.107 0.000 1.883 32 A HA 0.101 4.421 4.320 0.000 0.000 0.217 32 A C 2.523 180.016 177.584 -0.151 0.000 1.186 32 A CA 2.335 54.305 52.037 -0.112 0.000 0.624 32 A CB -1.085 17.874 19.000 -0.069 0.000 0.822 32 A HN 1.118 nan 8.150 nan 0.000 0.444 33 A N -0.316 122.428 122.820 -0.126 0.000 1.933 33 A HA 0.170 4.490 4.320 0.000 0.000 0.218 33 A C 2.497 179.720 177.584 -0.601 0.000 1.175 33 A CA 2.100 54.060 52.037 -0.128 0.000 0.628 33 A CB -0.965 18.110 19.000 0.126 0.000 0.814 33 A HN 1.054 nan 8.150 nan 0.000 0.444 34 A N 0.002 122.308 122.820 -0.857 0.000 1.873 34 A HA -0.061 4.259 4.320 0.000 0.000 0.215 34 A C 2.111 179.215 177.584 -0.800 0.000 1.186 34 A CA 1.500 52.669 52.037 -1.446 0.000 0.616 34 A CB -0.603 17.957 19.000 -0.733 0.000 0.823 34 A HN 0.488 nan 8.150 nan 0.000 0.442 35 I N -0.572 119.724 120.570 -0.456 0.000 2.226 35 I HA -0.257 3.913 4.170 0.000 0.000 0.245 35 I C 2.547 178.520 176.117 -0.241 0.000 1.100 35 I CA 1.794 62.917 61.300 -0.295 0.000 1.374 35 I CB -0.237 37.637 38.000 -0.210 0.000 1.057 35 I HN 0.360 nan 8.210 nan 0.000 0.413 36 K N 1.068 121.329 120.400 -0.230 0.000 2.026 36 K HA -0.143 4.177 4.320 0.000 0.000 0.208 36 K C 1.991 178.517 176.600 -0.122 0.000 1.048 36 K CA 1.663 57.865 56.287 -0.142 0.000 0.929 36 K CB -0.301 32.141 32.500 -0.096 0.000 0.713 36 K HN 0.387 nan 8.250 nan 0.000 0.439 37 G N 1.418 110.108 108.800 -0.185 0.000 2.813 37 G HA2 -0.149 3.811 3.960 0.000 0.000 0.209 37 G HA3 -0.149 3.811 3.960 0.000 0.000 0.209 37 G C 1.154 176.057 174.900 0.006 0.000 1.150 37 G CA 0.336 45.431 45.100 -0.008 0.000 0.785 37 G HN 0.450 nan 8.290 nan 0.000 0.535 38 K N 0.714 121.043 120.400 -0.119 0.000 2.044 38 K HA -0.012 4.308 4.320 0.000 0.000 0.210 38 K C 2.352 178.956 176.600 0.006 0.000 1.049 38 K CA 1.627 57.877 56.287 -0.061 0.000 0.927 38 K CB -0.488 31.935 32.500 -0.128 0.000 0.713 38 K HN 0.103 nan 8.250 nan 0.000 0.443 39 A N 1.386 124.203 122.820 -0.006 0.000 2.169 39 A HA 0.003 4.323 4.320 0.000 0.000 0.212 39 A C 1.851 179.450 177.584 0.026 0.000 1.153 39 A CA 0.865 52.908 52.037 0.010 0.000 0.756 39 A CB -0.243 18.756 19.000 -0.002 0.000 0.813 39 A HN 0.528 nan 8.150 nan 0.000 0.471 40 S N -1.853 113.869 115.700 0.038 0.000 2.622 40 S HA 0.327 4.797 4.470 0.000 0.000 0.236 40 S C 0.004 174.642 174.600 0.063 0.000 0.956 40 S CA -0.413 57.814 58.200 0.045 0.000 0.971 40 S CB -1.035 62.191 63.200 0.043 0.000 0.782 40 S HN 0.345 nan 8.310 nan 0.000 0.468 41 c N 1.504 120.150 118.600 0.076 0.000 2.535 41 c HA 0.633 5.203 4.570 0.000 0.000 0.319 41 c C 1.486 175.618 174.090 0.070 0.000 1.171 41 c CA -0.407 55.973 56.329 0.085 0.000 1.394 41 c CB 1.293 43.896 42.510 0.155 0.000 1.990 41 c HN 0.649 nan 8.230 nan 0.000 0.466 42 T N -2.050 112.536 114.554 0.053 0.000 3.044 42 T HA 0.122 4.472 4.350 0.000 0.000 0.250 42 T C 0.542 175.272 174.700 0.051 0.000 1.081 42 T CA 0.275 62.405 62.100 0.049 0.000 1.040 42 T CB 0.170 69.059 68.868 0.035 0.000 0.962 42 T HN 0.624 nan 8.240 nan 0.000 0.506 43 S N 0.641 116.370 115.700 0.047 0.000 2.756 43 S HA 0.660 5.130 4.470 0.000 0.000 0.303 43 S C -1.006 173.623 174.600 0.048 0.000 1.135 43 S CA -0.899 57.326 58.200 0.042 0.000 1.066 43 S CB 0.247 63.459 63.200 0.020 0.000 1.008 43 S HN 0.399 nan 8.310 nan 0.000 0.482 44 I N 5.288 125.904 120.570 0.076 0.000 2.433 44 I HA 0.529 4.699 4.170 0.000 0.000 0.292 44 I C -0.683 175.473 176.117 0.066 0.000 1.001 44 I CA -0.828 60.542 61.300 0.118 0.000 1.119 44 I CB 1.914 40.023 38.000 0.181 0.000 1.289 44 I HN 0.538 nan 8.210 nan 0.000 0.438 45 I N 6.786 127.383 120.570 0.045 0.000 2.406 45 I HA 0.355 4.525 4.170 0.000 0.000 0.290 45 I C -0.693 175.454 176.117 0.050 0.000 0.999 45 I CA -0.501 60.805 61.300 0.011 0.000 1.124 45 I CB 1.747 39.736 38.000 -0.018 0.000 1.289 45 I HN 0.309 nan 8.210 nan 0.000 0.441 46 L N 6.625 127.835 121.223 -0.023 0.000 2.297 46 L HA 0.400 4.740 4.340 0.000 0.000 0.277 46 L C -0.055 176.837 176.870 0.038 0.000 1.040 46 L CA -0.167 54.662 54.840 -0.017 0.000 0.867 46 L CB 0.501 42.412 42.059 -0.247 0.000 1.244 46 L HN 0.606 nan 8.230 nan 0.000 0.433 47 N N 2.992 121.735 118.700 0.072 0.000 2.609 47 N HA 0.243 4.983 4.740 0.000 0.000 0.234 47 N C 0.797 176.355 175.510 0.079 0.000 1.001 47 N CA 0.155 53.251 53.050 0.077 0.000 0.926 47 N CB 1.009 39.525 38.487 0.049 0.000 1.130 47 N HN 0.840 nan 8.380 nan 0.000 0.510 48 G N 3.602 112.464 108.800 0.102 0.000 2.249 48 G HA2 -0.265 3.695 3.960 0.000 0.000 0.273 48 G HA3 -0.265 3.695 3.960 0.000 0.000 0.273 48 G C 0.160 175.087 174.900 0.045 0.000 1.036 48 G CA -0.133 45.014 45.100 0.079 0.000 0.824 48 G HN 0.626 nan 8.290 nan 0.000 0.504 49 I N 0.078 120.674 120.570 0.043 0.000 2.556 49 I HA 0.174 4.344 4.170 0.000 0.000 0.284 49 I C 0.910 176.987 176.117 -0.068 0.000 1.114 49 I CA -0.266 61.033 61.300 -0.001 0.000 1.418 49 I CB 1.159 39.159 38.000 0.001 0.000 1.394 49 I HN -0.085 nan 8.210 nan 0.000 0.552 50 V N 7.946 127.824 119.914 -0.060 0.000 2.348 50 V HA 0.134 4.254 4.120 0.000 0.000 0.270 50 V C 0.233 176.278 176.094 -0.081 0.000 1.037 50 V CA -0.609 61.640 62.300 -0.085 0.000 0.872 50 V CB 1.106 32.910 31.823 -0.031 0.000 1.002 50 V HN 0.373 nan 8.190 nan 0.000 0.464 51 V N 8.563 128.391 119.914 -0.143 0.000 2.455 51 V HA 0.202 4.322 4.120 0.000 0.000 0.273 51 V C -1.944 174.182 176.094 0.052 0.000 1.045 51 V CA -1.635 60.645 62.300 -0.033 0.000 0.976 51 V CB 0.962 32.803 31.823 0.030 0.000 0.993 51 V HN 0.715 nan 8.190 nan 0.000 0.475 52 P HA 0.051 nan 4.420 nan 0.000 0.265 52 P C -0.068 177.233 177.300 0.001 0.000 1.187 52 P CA 0.171 63.269 63.100 -0.004 0.000 0.766 52 P CB 0.398 32.070 31.700 -0.047 0.000 0.820 53 A N 3.295 126.109 122.820 -0.009 0.000 2.565 53 A HA 0.374 4.694 4.320 0.000 0.000 0.237 53 A C 1.603 179.007 177.584 -0.300 0.000 1.053 53 A CA 0.727 52.736 52.037 -0.046 0.000 0.755 53 A CB -1.365 17.619 19.000 -0.026 0.000 0.980 53 A HN 0.912 nan 8.150 nan 0.000 0.506 54 G N 1.581 110.011 108.800 -0.616 0.000 2.155 54 G HA2 -0.150 3.810 3.960 0.000 0.000 0.257 54 G HA3 -0.150 3.810 3.960 0.000 0.000 0.257 54 G C 0.507 174.428 174.900 -1.632 0.000 0.983 54 G CA 1.468 45.577 45.100 -1.651 0.000 0.676 54 G HN 2.348 nan 8.290 nan 0.000 0.528 55 T N -2.625 111.489 114.554 -0.733 0.000 2.942 55 T HA 0.718 5.068 4.350 0.000 0.000 0.289 55 T C -0.118 174.629 174.700 0.078 0.000 1.044 55 T CA 0.200 62.093 62.100 -0.344 0.000 1.023 55 T CB 2.390 71.153 68.868 -0.176 0.000 1.123 55 T HN 0.318 nan 8.240 nan 0.000 0.512 56 T N 2.757 117.379 114.554 0.113 0.000 2.799 56 T HA 0.386 4.736 4.350 0.000 0.000 0.286 56 T C -0.016 174.697 174.700 0.022 0.000 0.973 56 T CA -0.610 61.561 62.100 0.119 0.000 1.035 56 T CB 0.838 69.719 68.868 0.022 0.000 0.932 56 T HN 0.623 nan 8.240 nan 0.000 0.469 57 L N 4.348 125.603 121.223 0.053 0.000 2.505 57 L HA 0.158 4.498 4.340 0.000 0.000 0.279 57 L C 0.189 176.940 176.870 -0.199 0.000 1.211 57 L CA 0.101 54.919 54.840 -0.036 0.000 1.059 57 L CB -0.805 41.298 42.059 0.073 0.000 1.340 57 L HN 0.543 nan 8.230 nan 0.000 0.447 58 D N 5.358 125.630 120.400 -0.213 0.000 2.380 58 D HA 0.101 4.741 4.640 0.000 0.000 0.230 58 D C 0.000 176.087 176.300 -0.356 0.000 1.154 58 D CA -0.235 53.605 54.000 -0.267 0.000 0.859 58 D CB 0.819 41.516 40.800 -0.172 0.000 1.045 58 D HN 0.450 nan 8.370 nan 0.000 0.495 59 M N 3.204 122.466 119.600 -0.563 0.000 2.869 59 M HA 0.061 4.541 4.480 0.000 0.000 0.338 59 M C 0.416 176.487 176.300 -0.381 0.000 1.227 59 M CA -0.272 54.654 55.300 -0.623 0.000 0.946 59 M CB -0.190 31.620 32.600 -1.317 0.000 1.299 59 M HN 0.229 nan 8.290 nan 0.000 0.518 60 T N -2.551 111.867 114.554 -0.226 0.000 2.882 60 T HA 0.558 4.908 4.350 0.000 0.000 0.287 60 T C 1.186 175.856 174.700 -0.050 0.000 1.014 60 T CA 0.404 62.455 62.100 -0.082 0.000 1.049 60 T CB 1.485 70.323 68.868 -0.050 0.000 1.001 60 T HN 0.702 nan 8.240 nan 0.000 0.525 61 G N 1.319 110.120 108.800 0.001 0.000 2.246 61 G HA2 -0.192 3.768 3.960 0.000 0.000 0.273 61 G HA3 -0.192 3.768 3.960 0.000 0.000 0.273 61 G C -0.031 174.874 174.900 0.008 0.000 1.055 61 G CA 0.094 45.198 45.100 0.006 0.000 0.851 61 G HN 0.908 nan 8.290 nan 0.000 0.500 62 L N -0.317 120.924 121.223 0.030 0.000 2.439 62 L HA 0.251 4.592 4.340 0.000 0.000 0.269 62 L C 1.405 178.304 176.870 0.049 0.000 1.179 62 L CA -0.308 54.559 54.840 0.044 0.000 0.828 62 L CB 0.425 42.540 42.059 0.092 0.000 1.106 62 L HN 0.088 nan 8.230 nan 0.000 0.467 63 K N 1.484 121.911 120.400 0.044 0.000 2.489 63 K HA 0.002 4.322 4.320 0.000 0.000 0.278 63 K C 0.270 176.900 176.600 0.050 0.000 1.000 63 K CA -0.031 56.281 56.287 0.041 0.000 1.012 63 K CB 0.640 33.162 32.500 0.038 0.000 0.903 63 K HN 0.563 nan 8.250 nan 0.000 0.485 64 S N 1.303 117.030 115.700 0.044 0.000 2.563 64 S HA 0.138 4.608 4.470 0.000 0.000 0.294 64 S C 1.134 175.761 174.600 0.043 0.000 1.279 64 S CA 1.042 59.269 58.200 0.045 0.000 1.069 64 S CB -0.183 63.039 63.200 0.036 0.000 0.828 64 S HN 0.843 nan 8.310 nan 0.000 0.497 65 G N 3.398 112.228 108.800 0.049 0.000 2.157 65 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 65 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 65 G C 0.207 175.137 174.900 0.051 0.000 0.979 65 G CA 0.222 45.348 45.100 0.044 0.000 0.650 65 G HN 0.914 nan 8.290 nan 0.000 0.529 66 T N 1.916 116.509 114.554 0.066 0.000 2.916 66 T HA 0.482 4.832 4.350 0.000 0.000 0.303 66 T C 0.509 175.262 174.700 0.087 0.000 1.025 66 T CA 1.007 63.154 62.100 0.078 0.000 1.142 66 T CB 1.158 70.083 68.868 0.095 0.000 0.947 66 T HN 0.243 nan 8.240 nan 0.000 0.544 67 T N 3.271 117.871 114.554 0.078 0.000 2.794 67 T HA 0.536 4.886 4.350 0.000 0.000 0.280 67 T C -0.338 174.418 174.700 0.093 0.000 0.987 67 T CA -0.581 61.564 62.100 0.075 0.000 0.993 67 T CB 1.058 69.955 68.868 0.048 0.000 0.939 67 T HN 0.324 nan 8.240 nan 0.000 0.449 68 V N 3.397 123.378 119.914 0.111 0.000 2.487 68 V HA 0.546 4.666 4.120 0.000 0.000 0.298 68 V C -0.011 176.120 176.094 0.062 0.000 1.028 68 V CA -0.737 61.633 62.300 0.117 0.000 0.860 68 V CB 2.035 34.030 31.823 0.286 0.000 0.991 68 V HN 0.958 nan 8.190 nan 0.000 0.427 69 T N 5.231 119.787 114.554 0.003 0.000 2.809 69 T HA 0.569 4.919 4.350 0.000 0.000 0.284 69 T C -0.535 174.132 174.700 -0.055 0.000 0.992 69 T CA -0.171 61.937 62.100 0.013 0.000 0.957 69 T CB 0.524 69.405 68.868 0.021 0.000 0.942 69 T HN 0.280 nan 8.240 nan 0.000 0.439 70 F N 2.901 122.859 119.950 0.013 0.000 2.467 70 F HA 0.370 4.897 4.527 0.000 0.000 0.362 70 F C 0.917 176.725 175.800 0.013 0.000 1.090 70 F CA -0.224 57.797 58.000 0.035 0.000 1.202 70 F CB 0.745 39.774 39.000 0.048 0.000 1.113 70 F HN 0.374 nan 8.300 nan 0.000 0.541 71 Q N 2.001 121.943 119.800 0.237 0.000 2.413 71 Q HA 0.581 4.921 4.340 0.000 0.000 0.276 71 Q C 0.363 176.501 176.000 0.230 0.000 1.099 71 Q CA -0.202 55.724 55.803 0.205 0.000 0.814 71 Q CB 2.216 31.022 28.738 0.114 0.000 1.379 71 Q HN 0.889 nan 8.270 nan 0.000 0.436 72 G N 2.623 111.547 108.800 0.207 0.000 2.575 72 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 72 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 72 G C -0.750 174.259 174.900 0.181 0.000 1.264 72 G CA 0.219 45.414 45.100 0.159 0.000 0.935 72 G HN 0.616 nan 8.290 nan 0.000 0.568 73 K N 0.452 120.929 120.400 0.128 0.000 2.265 73 K HA 0.564 4.884 4.320 0.000 0.000 0.267 73 K C -0.427 176.236 176.600 0.105 0.000 0.994 73 K CA -0.201 56.154 56.287 0.113 0.000 0.860 73 K CB 0.729 33.270 32.500 0.068 0.000 1.099 73 K HN 0.511 nan 8.250 nan 0.000 0.448 74 T N 3.087 117.721 114.554 0.134 0.000 2.806 74 T HA 0.264 4.614 4.350 0.000 0.000 0.290 74 T C -0.150 174.487 174.700 -0.105 0.000 0.966 74 T CA -0.462 61.660 62.100 0.038 0.000 1.060 74 T CB 1.217 70.194 68.868 0.183 0.000 0.927 74 T HN 0.758 nan 8.240 nan 0.000 0.485 75 T N -0.002 114.380 114.554 -0.288 0.000 2.864 75 T HA 0.831 5.181 4.350 0.000 0.000 0.289 75 T C -1.233 173.109 174.700 -0.596 0.000 1.082 75 T CA -0.879 61.073 62.100 -0.247 0.000 1.009 75 T CB 1.175 70.035 68.868 -0.014 0.000 1.234 75 T HN 0.306 nan 8.240 nan 0.000 0.526 76 F N -0.353 119.701 119.950 0.174 0.000 2.569 76 F HA 0.652 5.179 4.527 0.000 0.000 0.312 76 F C 0.898 176.823 175.800 0.207 0.000 1.109 76 F CA -0.984 57.139 58.000 0.205 0.000 0.919 76 F CB 1.790 40.954 39.000 0.274 0.000 1.211 76 F HN 1.038 nan 8.300 nan 0.000 0.446 77 G N 0.993 109.974 108.800 0.301 0.000 2.491 77 G HA2 0.083 4.043 3.960 0.000 0.000 0.238 77 G HA3 0.083 4.043 3.960 0.000 0.000 0.238 77 G C -1.308 173.775 174.900 0.306 0.000 1.277 77 G CA -0.090 45.143 45.100 0.221 0.000 0.851 77 G HN 0.656 nan 8.290 nan 0.000 0.573 78 Y N 1.430 121.778 120.300 0.080 0.000 2.359 78 Y HA 0.499 5.049 4.550 -0.000 0.000 0.330 78 Y C 0.459 176.410 175.900 0.085 0.000 1.143 78 Y CA 0.026 58.119 58.100 -0.012 0.000 1.318 78 Y CB 0.789 39.079 38.460 -0.284 0.000 1.234 78 Y HN 0.534 nan 8.280 nan 0.000 0.522 79 K N 4.177 124.325 120.400 -0.420 0.000 2.578 79 K HA 0.216 4.536 4.320 0.000 0.000 0.269 79 K C -1.623 174.935 176.600 -0.070 0.000 0.941 79 K CA -0.676 55.427 56.287 -0.307 0.000 0.847 79 K CB 1.385 33.805 32.500 -0.133 0.000 1.397 79 K HN 0.727 nan 8.250 nan 0.000 0.422 80 E N 4.155 124.334 120.200 -0.034 0.000 2.129 80 E HA 0.157 4.507 4.350 0.000 0.000 0.283 80 E C -0.779 176.025 176.600 0.340 0.000 1.080 80 E CA -0.065 56.472 56.400 0.229 0.000 0.867 80 E CB 0.486 30.285 29.700 0.165 0.000 1.056 80 E HN 0.412 nan 8.360 nan 0.000 0.404 81 W N 2.184 123.491 121.300 0.013 0.000 2.926 81 W HA 0.223 4.883 4.660 -0.000 0.000 0.361 81 W C -0.579 175.891 176.519 -0.082 0.000 1.195 81 W CA -0.728 56.597 57.345 -0.033 0.000 1.177 81 W CB 0.266 29.701 29.460 -0.042 0.000 1.453 81 W HN 0.310 nan 8.180 nan 0.000 0.571 82 E N 0.943 120.968 120.200 -0.290 0.000 2.474 82 E HA 0.345 4.696 4.350 0.000 0.000 0.194 82 E C 1.182 177.272 176.600 -0.849 0.000 1.041 82 E CA 0.849 56.979 56.400 -0.451 0.000 0.874 82 E CB 0.390 29.988 29.700 -0.169 0.000 0.914 82 E HN 0.754 nan 8.360 nan 0.000 0.498 83 G N 2.478 110.208 108.800 -1.784 0.000 2.681 83 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 83 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 83 G C -2.670 171.594 174.900 -1.060 0.000 1.353 83 G CA -0.667 43.325 45.100 -1.847 0.000 0.872 83 G HN 0.035 nan 8.290 nan 0.000 0.557 84 P HA 0.437 nan 4.420 nan 0.000 0.281 84 P C 1.213 178.151 177.300 -0.603 0.000 1.249 84 P CA -0.598 61.864 63.100 -1.063 0.000 0.810 84 P CB 0.888 31.670 31.700 -1.529 0.000 1.008 85 L N 1.028 121.934 121.223 -0.528 0.000 2.156 85 L HA 0.101 4.442 4.340 0.000 0.000 0.208 85 L C 1.069 177.878 176.870 -0.103 0.000 1.095 85 L CA 1.224 55.922 54.840 -0.236 0.000 0.770 85 L CB -0.283 41.423 42.059 -0.588 0.000 0.914 85 L HN 0.334 nan 8.230 nan 0.000 0.439 86 I N -1.682 118.654 120.570 -0.389 0.000 2.722 86 I HA 0.255 4.425 4.170 0.000 0.000 0.295 86 I C -0.683 175.046 176.117 -0.647 0.000 1.161 86 I CA -0.248 60.792 61.300 -0.434 0.000 1.032 86 I CB 2.417 40.115 38.000 -0.503 0.000 1.244 86 I HN -0.253 nan 8.210 nan 0.000 0.421 87 S N 4.718 120.091 115.700 -0.544 0.000 2.548 87 S HA 0.773 5.243 4.470 0.000 0.000 0.276 87 S C -1.531 172.818 174.600 -0.418 0.000 1.129 87 S CA -0.319 57.633 58.200 -0.414 0.000 0.931 87 S CB 1.013 64.053 63.200 -0.268 0.000 1.068 87 S HN 0.351 nan 8.310 nan 0.000 0.480 88 F N 2.245 122.081 119.950 -0.190 0.000 2.565 88 F HA 0.704 5.231 4.527 -0.000 0.000 0.313 88 F C 0.354 176.197 175.800 0.072 0.000 1.091 88 F CA -0.216 57.773 58.000 -0.018 0.000 0.915 88 F CB 2.415 41.477 39.000 0.103 0.000 1.208 88 F HN 0.606 nan 8.300 nan 0.000 0.453 89 S N 1.464 117.304 115.700 0.233 0.000 2.570 89 S HA 0.995 5.465 4.470 0.000 0.000 0.270 89 S C -0.688 174.009 174.600 0.162 0.000 1.149 89 S CA -0.247 58.068 58.200 0.193 0.000 0.837 89 S CB 1.982 65.262 63.200 0.133 0.000 1.124 89 S HN 1.643 nan 8.310 nan 0.000 0.465 90 G N 0.290 109.172 108.800 0.137 0.000 2.369 90 G HA2 0.397 4.357 3.960 0.000 0.000 0.307 90 G HA3 0.397 4.357 3.960 0.000 0.000 0.307 90 G C -1.206 173.753 174.900 0.099 0.000 1.327 90 G CA -0.337 44.828 45.100 0.108 0.000 0.963 90 G HN 1.016 nan 8.290 nan 0.000 0.590 91 T N 1.221 115.822 114.554 0.078 0.000 2.855 91 T HA 0.573 4.923 4.350 0.000 0.000 0.281 91 T C 0.352 175.090 174.700 0.063 0.000 1.007 91 T CA -0.056 62.082 62.100 0.065 0.000 1.009 91 T CB 1.178 70.075 68.868 0.048 0.000 0.983 91 T HN 1.022 nan 8.240 nan 0.000 0.455 92 N N 1.363 120.097 118.700 0.057 0.000 2.740 92 N HA -0.131 4.609 4.740 0.000 0.000 0.248 92 N C -0.731 174.816 175.510 0.063 0.000 1.062 92 N CA 0.432 53.512 53.050 0.051 0.000 0.704 92 N CB -1.106 37.404 38.487 0.038 0.000 0.968 92 N HN 0.457 nan 8.380 nan 0.000 0.547 93 I N 0.357 120.976 120.570 0.081 0.000 2.396 93 I HA 0.244 4.414 4.170 0.000 0.000 0.292 93 I C 0.708 176.871 176.117 0.078 0.000 0.999 93 I CA -0.261 61.099 61.300 0.099 0.000 1.310 93 I CB 1.053 39.143 38.000 0.150 0.000 1.404 93 I HN 0.017 nan 8.210 nan 0.000 0.496 94 N N 6.758 125.499 118.700 0.069 0.000 2.372 94 N HA 0.532 5.272 4.740 0.000 0.000 0.285 94 N C -0.922 174.613 175.510 0.043 0.000 1.008 94 N CA -0.389 52.691 53.050 0.049 0.000 0.880 94 N CB 2.624 41.134 38.487 0.038 0.000 1.239 94 N HN 0.407 nan 8.380 nan 0.000 0.484 95 I N 2.613 123.191 120.570 0.013 0.000 2.411 95 I HA 0.279 4.449 4.170 0.000 0.000 0.284 95 I C -0.496 175.655 176.117 0.057 0.000 1.012 95 I CA -0.736 60.558 61.300 -0.011 0.000 1.119 95 I CB 1.187 39.057 38.000 -0.217 0.000 1.261 95 I HN 0.520 nan 8.210 nan 0.000 0.448 96 N N 4.168 122.928 118.700 0.099 0.000 2.831 96 N HA 0.791 5.531 4.740 0.000 0.000 0.276 96 N C -0.706 174.829 175.510 0.041 0.000 1.416 96 N CA -0.852 52.240 53.050 0.070 0.000 0.799 96 N CB 1.471 39.980 38.487 0.038 0.000 1.554 96 N HN 0.448 nan 8.380 nan 0.000 0.541 97 G N -1.541 107.191 108.800 -0.114 0.000 2.530 97 G HA2 0.696 4.656 3.960 0.000 0.000 0.316 97 G HA3 0.696 4.656 3.960 0.000 0.000 0.316 97 G C -0.675 174.130 174.900 -0.158 0.000 1.298 97 G CA -0.658 44.103 45.100 -0.565 0.000 0.948 97 G HN 0.752 nan 8.290 nan 0.000 0.486 98 A N 1.726 124.512 122.820 -0.056 0.000 2.386 98 A HA 0.595 4.915 4.320 0.000 0.000 0.248 98 A C 1.168 178.893 177.584 0.235 0.000 1.082 98 A CA 0.196 52.297 52.037 0.106 0.000 0.789 98 A CB 0.418 19.484 19.000 0.109 0.000 1.025 98 A HN 1.589 nan 8.150 nan 0.000 0.490 99 S N 0.606 116.401 115.700 0.159 0.000 2.626 99 S HA 0.349 4.819 4.470 0.000 0.000 0.303 99 S C 1.480 176.170 174.600 0.150 0.000 1.256 99 S CA 1.161 59.448 58.200 0.144 0.000 1.069 99 S CB -0.628 62.625 63.200 0.088 0.000 0.807 99 S HN 2.537 nan 8.310 nan 0.000 0.500 100 G N 3.459 112.334 108.800 0.126 0.000 2.179 100 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 100 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 100 G C 0.238 175.182 174.900 0.074 0.000 0.977 100 G CA 0.552 45.697 45.100 0.075 0.000 0.641 100 G HN 1.403 nan 8.290 nan 0.000 0.533 101 H N 0.992 120.117 119.070 0.091 0.000 2.836 101 H HA 0.615 5.171 4.556 0.000 0.000 0.368 101 H C 0.195 175.585 175.328 0.102 0.000 1.164 101 H CA 0.931 57.049 56.048 0.117 0.000 1.425 101 H CB 1.126 30.990 29.762 0.170 0.000 1.414 101 H HN 0.876 nan 8.280 nan 0.000 0.614 102 S N 1.903 117.560 115.700 -0.073 0.000 2.550 102 S HA 0.543 5.013 4.470 0.000 0.000 0.270 102 S C -0.767 173.902 174.600 0.115 0.000 1.145 102 S CA -1.067 57.062 58.200 -0.119 0.000 0.852 102 S CB 1.217 64.378 63.200 -0.065 0.000 1.119 102 S HN 0.621 nan 8.310 nan 0.000 0.465 103 I N 2.010 122.642 120.570 0.104 0.000 2.405 103 I HA 0.351 4.522 4.170 0.000 0.000 0.280 103 I C -1.073 175.117 176.117 0.121 0.000 1.027 103 I CA -0.272 61.140 61.300 0.186 0.000 1.161 103 I CB 1.261 39.417 38.000 0.260 0.000 1.300 103 I HN 0.634 nan 8.210 nan 0.000 0.463 104 D N 5.454 125.948 120.400 0.156 0.000 2.454 104 D HA 0.242 4.882 4.640 0.000 0.000 0.225 104 D C 0.554 176.989 176.300 0.224 0.000 1.081 104 D CA -0.428 53.640 54.000 0.112 0.000 0.864 104 D CB 1.329 42.176 40.800 0.079 0.000 1.040 104 D HN 0.499 nan 8.370 nan 0.000 0.517 105 C N 2.611 121.984 119.300 0.121 0.000 2.562 105 C HA 0.048 4.508 4.460 0.000 0.000 0.266 105 C C 1.106 176.222 174.990 0.211 0.000 1.382 105 C CA -0.154 58.960 59.018 0.160 0.000 1.742 105 C CB -1.411 26.193 27.740 -0.227 0.000 1.812 105 C HN 0.717 nan 8.230 nan 0.000 0.559 106 Q N -0.344 119.511 119.800 0.092 0.000 2.439 106 Q HA -0.202 4.138 4.340 0.000 0.000 0.325 106 Q C 1.251 177.219 176.000 -0.054 0.000 1.372 106 Q CA 0.200 56.009 55.803 0.010 0.000 0.909 106 Q CB -1.450 27.324 28.738 0.061 0.000 1.167 106 Q HN 0.826 nan 8.270 nan 0.000 0.418 107 G N 0.359 108.992 108.800 -0.278 0.000 2.479 107 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 107 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 107 G C 1.343 175.445 174.900 -1.329 0.000 1.115 107 G CA 0.836 45.596 45.100 -0.568 0.000 0.757 107 G HN 0.662 nan 8.290 nan 0.000 0.560 108 S N 0.531 115.394 115.700 -1.396 0.000 2.469 108 S HA -0.087 4.383 4.470 0.000 0.000 0.238 108 S C 2.146 176.550 174.600 -0.327 0.000 0.998 108 S CA 0.884 58.599 58.200 -0.810 0.000 0.957 108 S CB -0.313 62.691 63.200 -0.327 0.000 0.764 108 S HN 0.502 nan 8.310 nan 0.000 0.514 109 R N -0.337 119.968 120.500 -0.325 0.000 2.152 109 R HA 0.021 4.361 4.340 0.000 0.000 0.232 109 R C 1.739 177.852 176.300 -0.312 0.000 1.117 109 R CA 1.642 57.485 56.100 -0.430 0.000 0.981 109 R CB -0.175 29.716 30.300 -0.682 0.000 0.870 109 R HN 0.607 nan 8.270 nan 0.000 0.451 110 W N -0.953 120.326 121.300 -0.035 0.000 2.777 110 W HA 0.094 4.754 4.660 -0.000 0.000 0.260 110 W C 0.039 176.658 176.519 0.167 0.000 1.194 110 W CA -0.770 56.644 57.345 0.115 0.000 1.447 110 W CB -0.164 29.352 29.460 0.092 0.000 1.009 110 W HN -0.025 nan 8.180 nan 0.000 0.613 111 W N 3.821 125.301 121.300 0.300 0.000 2.385 111 W HA 0.031 4.691 4.660 0.000 0.000 0.336 111 W C 0.627 177.218 176.519 0.121 0.000 1.351 111 W CA 0.290 57.741 57.345 0.177 0.000 1.295 111 W CB -0.408 29.128 29.460 0.127 0.000 1.239 111 W HN 0.143 nan 8.180 nan 0.000 0.565 112 D N -1.133 119.458 120.400 0.317 0.000 2.672 112 D HA 0.056 4.696 4.640 0.000 0.000 0.287 112 D C 0.518 176.875 176.300 0.095 0.000 1.559 112 D CA -0.163 53.945 54.000 0.180 0.000 0.796 112 D CB -0.186 40.710 40.800 0.161 0.000 1.181 112 D HN 0.174 nan 8.370 nan 0.000 0.458 113 S N -0.513 115.227 115.700 0.068 0.000 2.929 113 S HA -0.243 4.227 4.470 0.000 0.000 0.271 113 S C 1.119 175.608 174.600 -0.186 0.000 1.295 113 S CA 1.538 59.702 58.200 -0.060 0.000 1.277 113 S CB -1.130 62.032 63.200 -0.064 0.000 1.557 113 S HN 0.545 nan 8.310 nan 0.000 0.666 114 K N 0.767 121.143 120.400 -0.040 0.000 2.360 114 K HA 0.388 4.708 4.320 0.000 0.000 0.196 114 K C 1.669 178.361 176.600 0.153 0.000 1.049 114 K CA 0.420 56.692 56.287 -0.026 0.000 1.049 114 K CB 0.436 32.955 32.500 0.032 0.000 0.881 114 K HN 0.469 nan 8.250 nan 0.000 0.542 115 G N 2.001 110.936 108.800 0.225 0.000 2.651 115 G HA2 -0.412 3.548 3.960 0.000 0.000 0.315 115 G HA3 -0.412 3.548 3.960 0.000 0.000 0.315 115 G C 0.798 175.793 174.900 0.159 0.000 1.258 115 G CA 0.950 46.200 45.100 0.249 0.000 1.002 115 G HN 0.353 nan 8.290 nan 0.000 0.551 116 S N 0.079 115.850 115.700 0.118 0.000 2.575 116 S HA 0.165 4.635 4.470 0.000 0.000 0.215 116 S C 1.116 175.763 174.600 0.079 0.000 0.966 116 S CA 0.981 59.220 58.200 0.065 0.000 0.911 116 S CB 0.091 63.303 63.200 0.020 0.000 0.780 116 S HN 0.653 nan 8.310 nan 0.000 0.514 117 N N 1.071 119.842 118.700 0.118 0.000 2.214 117 N HA 0.508 5.248 4.740 0.000 0.000 0.214 117 N C 0.384 175.944 175.510 0.083 0.000 1.132 117 N CA 0.044 53.155 53.050 0.102 0.000 0.856 117 N CB 1.148 39.712 38.487 0.130 0.000 1.020 117 N HN 0.509 nan 8.380 nan 0.000 0.509 118 G N -1.430 107.420 108.800 0.084 0.000 2.315 118 G HA2 0.431 4.391 3.960 0.000 0.000 0.294 118 G HA3 0.431 4.391 3.960 0.000 0.000 0.294 118 G C -0.054 174.898 174.900 0.086 0.000 1.300 118 G CA -0.330 44.813 45.100 0.071 0.000 0.843 118 G HN 0.321 nan 8.290 nan 0.000 0.527 119 G N -0.337 108.511 108.800 0.080 0.000 2.550 119 G HA2 -0.175 3.785 3.960 0.000 0.000 0.277 119 G HA3 -0.175 3.785 3.960 0.000 0.000 0.277 119 G C 0.340 175.314 174.900 0.123 0.000 1.190 119 G CA 0.665 45.824 45.100 0.098 0.000 0.971 119 G HN 1.060 nan 8.290 nan 0.000 0.559 120 K N 1.036 121.537 120.400 0.168 0.000 2.382 120 K HA 0.396 4.716 4.320 0.000 0.000 0.275 120 K C 0.342 177.065 176.600 0.204 0.000 1.009 120 K CA 0.531 56.947 56.287 0.216 0.000 0.970 120 K CB 0.319 33.012 32.500 0.321 0.000 0.934 120 K HN 0.480 nan 8.250 nan 0.000 0.479 121 T N 4.047 118.712 114.554 0.184 0.000 2.799 121 T HA 0.097 4.447 4.350 0.000 0.000 0.296 121 T C -0.156 174.617 174.700 0.123 0.000 0.947 121 T CA -0.099 62.075 62.100 0.124 0.000 1.141 121 T CB 0.187 69.121 68.868 0.110 0.000 0.891 121 T HN 0.309 nan 8.240 nan 0.000 0.533 122 K N 4.733 125.108 120.400 -0.042 0.000 2.292 122 K HA 0.413 4.733 4.320 0.000 0.000 0.257 122 K C -2.685 173.601 176.600 -0.525 0.000 0.940 122 K CA -2.213 53.880 56.287 -0.324 0.000 0.811 122 K CB 1.879 34.269 32.500 -0.184 0.000 1.120 122 K HN 0.304 nan 8.250 nan 0.000 0.428 123 P HA 0.083 nan 4.420 nan 0.000 0.281 123 P C -0.830 176.063 177.300 -0.677 0.000 1.252 123 P CA -0.421 62.121 63.100 -0.931 0.000 0.778 123 P CB 0.729 31.682 31.700 -1.245 0.000 0.895 124 K N 2.553 122.635 120.400 -0.531 0.000 2.414 124 K HA 0.013 4.333 4.320 0.000 0.000 0.272 124 K C 0.774 177.141 176.600 -0.388 0.000 0.993 124 K CA 0.059 56.154 56.287 -0.320 0.000 0.964 124 K CB 0.187 32.620 32.500 -0.112 0.000 0.925 124 K HN 0.437 nan 8.250 nan 0.000 0.487 125 F N 2.670 122.390 119.950 -0.383 0.000 2.092 125 F HA 0.082 4.609 4.527 -0.000 0.000 0.286 125 F C 0.285 175.894 175.800 -0.319 0.000 1.116 125 F CA 0.698 58.448 58.000 -0.416 0.000 1.185 125 F CB 0.086 38.865 39.000 -0.368 0.000 1.034 125 F HN 0.392 nan 8.300 nan 0.000 0.479 126 F N 1.043 120.491 119.950 -0.836 0.000 2.539 126 F HA 0.367 4.894 4.527 -0.000 0.000 0.328 126 F C -1.830 173.876 175.800 -0.157 0.000 1.148 126 F CA -1.433 56.028 58.000 -0.899 0.000 0.940 126 F CB 0.559 38.574 39.000 -1.642 0.000 1.194 126 F HN -0.158 nan 8.300 nan 0.000 0.438 127 Y N 4.946 125.126 120.300 -0.199 0.000 2.454 127 Y HA 0.526 5.076 4.550 -0.000 0.000 0.345 127 Y C 0.420 176.418 175.900 0.163 0.000 0.970 127 Y CA -1.623 56.387 58.100 -0.151 0.000 1.204 127 Y CB 1.007 39.126 38.460 -0.568 0.000 1.122 127 Y HN 0.679 nan 8.280 nan 0.000 0.514 128 A N 5.590 128.821 122.820 0.686 0.000 3.078 128 A HA 0.305 4.625 4.320 0.000 0.000 0.279 128 A C -0.244 177.676 177.584 0.560 0.000 1.594 128 A CA -0.335 52.097 52.037 0.659 0.000 1.301 128 A CB -0.904 18.465 19.000 0.615 0.000 1.162 128 A HN 0.850 nan 8.150 nan 0.000 0.585 129 H N 0.014 119.217 119.070 0.223 0.000 2.499 129 H HA 0.317 4.873 4.556 -0.000 0.000 0.340 129 H C 0.484 175.882 175.328 0.117 0.000 1.148 129 H CA -0.607 55.514 56.048 0.122 0.000 1.215 129 H CB 1.319 31.119 29.762 0.063 0.000 1.529 129 H HN 0.623 nan 8.280 nan 0.000 0.510 130 S N 1.284 117.090 115.700 0.176 0.000 3.614 130 S HA -0.186 4.284 4.470 0.000 0.000 0.360 130 S C -0.066 174.614 174.600 0.133 0.000 1.023 130 S CA 0.149 58.422 58.200 0.122 0.000 1.114 130 S CB -1.338 61.930 63.200 0.114 0.000 0.907 130 S HN 0.394 nan 8.310 nan 0.000 0.470 131 L N 0.929 122.238 121.223 0.144 0.000 2.275 131 L HA 0.452 4.792 4.340 0.000 0.000 0.288 131 L C 0.373 177.298 176.870 0.093 0.000 1.046 131 L CA -0.101 54.822 54.840 0.138 0.000 0.805 131 L CB 1.092 43.254 42.059 0.173 0.000 1.193 131 L HN 0.083 nan 8.230 nan 0.000 0.426 132 K N 2.002 122.449 120.400 0.080 0.000 2.376 132 K HA 0.395 4.715 4.320 0.000 0.000 0.257 132 K C -0.018 176.613 176.600 0.052 0.000 0.939 132 K CA -0.662 55.658 56.287 0.056 0.000 0.809 132 K CB 1.814 34.342 32.500 0.047 0.000 1.121 132 K HN 0.468 nan 8.250 nan 0.000 0.425 133 S N 1.010 116.734 115.700 0.040 0.000 3.550 133 S HA -0.154 4.316 4.470 0.000 0.000 0.372 133 S C -0.418 174.209 174.600 0.046 0.000 0.966 133 S CA 0.667 58.887 58.200 0.034 0.000 1.229 133 S CB -1.179 62.036 63.200 0.026 0.000 0.917 133 S HN 0.653 nan 8.310 nan 0.000 0.496 134 S N 1.183 116.918 115.700 0.058 0.000 2.677 134 S HA 0.749 5.219 4.470 0.000 0.000 0.304 134 S C -0.222 174.423 174.600 0.075 0.000 1.108 134 S CA -0.997 57.245 58.200 0.070 0.000 0.944 134 S CB 1.318 64.572 63.200 0.091 0.000 1.127 134 S HN 0.464 nan 8.310 nan 0.000 0.511 135 N N 0.818 119.565 118.700 0.078 0.000 2.287 135 N HA 0.490 5.230 4.740 0.000 0.000 0.289 135 N C -1.584 173.968 175.510 0.070 0.000 1.066 135 N CA -0.344 52.768 53.050 0.103 0.000 0.841 135 N CB 1.829 40.392 38.487 0.128 0.000 1.599 135 N HN 0.432 nan 8.380 nan 0.000 0.476 136 I N 1.111 121.714 120.570 0.056 0.000 2.404 136 I HA 0.366 4.536 4.170 0.000 0.000 0.293 136 I C 0.058 176.211 176.117 0.060 0.000 0.992 136 I CA -0.441 60.862 61.300 0.005 0.000 1.149 136 I CB 1.640 39.578 38.000 -0.102 0.000 1.315 136 I HN 0.171 nan 8.210 nan 0.000 0.446 137 K N 3.897 124.333 120.400 0.060 0.000 2.507 137 K HA 0.487 4.807 4.320 0.000 0.000 0.251 137 K C 0.343 176.990 176.600 0.078 0.000 0.943 137 K CA -0.230 56.111 56.287 0.090 0.000 0.794 137 K CB 1.840 34.381 32.500 0.067 0.000 1.188 137 K HN 0.815 nan 8.250 nan 0.000 0.428 138 G N 3.049 111.906 108.800 0.095 0.000 2.155 138 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 138 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 138 G C 0.056 175.094 174.900 0.230 0.000 0.983 138 G CA 0.238 45.419 45.100 0.135 0.000 0.676 138 G HN 0.481 nan 8.290 nan 0.000 0.528 139 L N 0.316 121.654 121.223 0.191 0.000 2.499 139 L HA 0.186 4.526 4.340 0.000 0.000 0.273 139 L C 0.689 177.727 176.870 0.280 0.000 1.195 139 L CA -0.190 54.837 54.840 0.313 0.000 0.882 139 L CB 0.520 42.704 42.059 0.208 0.000 1.133 139 L HN 0.221 nan 8.230 nan 0.000 0.483 140 N N 3.306 122.162 118.700 0.259 0.000 2.609 140 N HA 0.306 5.046 4.740 0.000 0.000 0.234 140 N C -1.106 174.402 175.510 -0.004 0.000 1.001 140 N CA -0.339 52.695 53.050 -0.027 0.000 0.926 140 N CB 0.974 39.256 38.487 -0.341 0.000 1.130 140 N HN 0.231 nan 8.380 nan 0.000 0.510 141 V N 4.131 124.067 119.914 0.037 0.000 2.483 141 V HA 0.502 4.622 4.120 0.000 0.000 0.295 141 V C 0.091 176.138 176.094 -0.077 0.000 1.035 141 V CA -0.723 61.554 62.300 -0.037 0.000 0.896 141 V CB 1.451 33.256 31.823 -0.031 0.000 0.986 141 V HN 0.490 nan 8.190 nan 0.000 0.447 142 L N 4.323 125.478 121.223 -0.113 0.000 2.381 142 L HA 0.579 4.919 4.340 0.000 0.000 0.274 142 L C -0.192 176.640 176.870 -0.063 0.000 0.988 142 L CA -0.649 54.160 54.840 -0.051 0.000 0.824 142 L CB 1.843 43.895 42.059 -0.011 0.000 1.263 142 L HN 0.725 nan 8.230 nan 0.000 0.410 143 N N 0.917 119.642 118.700 0.041 0.000 2.708 143 N HA -0.143 4.597 4.740 0.000 0.000 0.255 143 N C -0.083 175.454 175.510 0.045 0.000 1.046 143 N CA 1.174 54.325 53.050 0.168 0.000 0.715 143 N CB -1.119 37.405 38.487 0.061 0.000 0.895 143 N HN 0.816 nan 8.380 nan 0.000 0.545 144 T N -2.807 111.741 114.554 -0.009 0.000 2.930 144 T HA 0.288 4.638 4.350 0.000 0.000 0.306 144 T C -1.147 173.607 174.700 0.090 0.000 1.045 144 T CA -1.252 60.757 62.100 -0.152 0.000 1.134 144 T CB 1.656 70.375 68.868 -0.248 0.000 0.961 144 T HN -0.093 nan 8.240 nan 0.000 0.545 145 P HA -0.042 nan 4.420 nan 0.000 0.215 145 P C 1.016 178.410 177.300 0.157 0.000 1.153 145 P CA 1.188 64.229 63.100 -0.098 0.000 0.853 145 P CB -0.047 31.159 31.700 -0.822 0.000 0.788 146 V N -5.885 114.010 119.914 -0.031 0.000 6.802 146 V HA 0.333 4.453 4.120 0.000 0.000 0.292 146 V C -0.512 175.552 176.094 -0.050 0.000 1.681 146 V CA -0.861 61.427 62.300 -0.019 0.000 0.630 146 V CB -0.742 31.043 31.823 -0.063 0.000 1.595 146 V HN -0.338 nan 8.190 nan 0.000 0.370 147 Q N 0.818 120.583 119.800 -0.059 0.000 2.361 147 Q HA 0.622 4.962 4.340 0.000 0.000 0.276 147 Q C 0.695 176.691 176.000 -0.007 0.000 1.022 147 Q CA 0.813 56.595 55.803 -0.035 0.000 0.898 147 Q CB 1.094 29.828 28.738 -0.008 0.000 1.246 147 Q HN 0.838 nan 8.270 nan 0.000 0.410 148 A N 2.411 125.228 122.820 -0.005 0.000 2.109 148 A HA 0.223 4.543 4.320 0.000 0.000 0.220 148 A C -0.287 177.292 177.584 -0.009 0.000 1.613 148 A CA 0.385 52.440 52.037 0.031 0.000 0.620 148 A CB -0.018 18.973 19.000 -0.016 0.000 1.212 148 A HN 0.619 nan 8.150 nan 0.000 0.508 149 F N 0.448 120.398 119.950 0.001 0.000 2.415 149 F HA 0.518 5.045 4.527 -0.000 0.000 0.348 149 F C 0.622 176.509 175.800 0.145 0.000 1.119 149 F CA -0.174 57.868 58.000 0.071 0.000 1.069 149 F CB 1.766 40.748 39.000 -0.030 0.000 1.124 149 F HN 0.127 nan 8.300 nan 0.000 0.472 150 S N 5.176 121.103 115.700 0.378 0.000 2.433 150 S HA 0.684 5.154 4.470 0.000 0.000 0.310 150 S C -0.722 174.108 174.600 0.382 0.000 1.097 150 S CA -0.512 57.866 58.200 0.296 0.000 1.103 150 S CB 0.129 63.423 63.200 0.156 0.000 0.992 150 S HN 0.504 nan 8.310 nan 0.000 0.469 151 I N 5.595 126.304 120.570 0.231 0.000 2.355 151 I HA 0.461 4.631 4.170 0.000 0.000 0.288 151 I C -0.029 176.028 176.117 -0.099 0.000 0.999 151 I CA -0.578 60.812 61.300 0.150 0.000 1.163 151 I CB 1.366 39.450 38.000 0.140 0.000 1.316 151 I HN 0.553 nan 8.210 nan 0.000 0.454 152 N N 3.575 122.063 118.700 -0.353 0.000 2.308 152 N HA 0.189 4.929 4.740 0.000 0.000 0.283 152 N C -0.350 174.965 175.510 -0.325 0.000 1.105 152 N CA -0.241 52.504 53.050 -0.508 0.000 0.840 152 N CB 2.212 40.095 38.487 -1.006 0.000 1.633 152 N HN 0.531 nan 8.380 nan 0.000 0.476 153 S N -0.566 115.029 115.700 -0.174 0.000 3.587 153 S HA -0.185 4.285 4.470 0.000 0.000 0.337 153 S C -0.015 174.573 174.600 -0.020 0.000 1.119 153 S CA 0.884 59.038 58.200 -0.077 0.000 0.976 153 S CB -1.658 61.507 63.200 -0.057 0.000 0.922 153 S HN 0.853 nan 8.310 nan 0.000 0.503 154 A N 0.699 123.509 122.820 -0.016 0.000 2.310 154 A HA 0.651 4.971 4.320 0.000 0.000 0.299 154 A C 0.486 178.077 177.584 0.012 0.000 1.147 154 A CA -0.190 51.861 52.037 0.022 0.000 0.818 154 A CB 0.682 19.703 19.000 0.035 0.000 1.096 154 A HN 0.341 nan 8.150 nan 0.000 0.495 155 T N 2.121 116.689 114.554 0.023 0.000 2.991 155 T HA 0.523 4.873 4.350 0.000 0.000 0.347 155 T C -0.771 173.941 174.700 0.019 0.000 1.122 155 T CA 0.228 62.337 62.100 0.015 0.000 1.062 155 T CB 0.273 69.150 68.868 0.015 0.000 1.043 155 T HN 1.058 nan 8.240 nan 0.000 0.491 156 T N 2.736 117.298 114.554 0.013 0.000 2.340 156 T HA -0.139 4.211 4.350 0.000 0.000 0.534 156 T C -0.635 174.080 174.700 0.025 0.000 0.845 156 T CA -0.103 62.004 62.100 0.013 0.000 2.838 156 T CB -1.079 67.793 68.868 0.007 0.000 1.755 156 T HN 0.568 nan 8.240 nan 0.000 0.500 157 L N 2.707 123.943 121.223 0.022 0.000 2.439 157 L HA 0.776 5.116 4.340 0.000 0.000 0.270 157 L C 0.211 177.082 176.870 0.002 0.000 0.972 157 L CA 0.093 54.949 54.840 0.027 0.000 0.836 157 L CB 1.708 43.785 42.059 0.031 0.000 1.255 157 L HN 0.607 nan 8.230 nan 0.000 0.404 158 G N 3.827 112.644 108.800 0.028 0.000 2.367 158 G HA2 0.587 4.547 3.960 0.000 0.000 0.314 158 G HA3 0.587 4.547 3.960 0.000 0.000 0.314 158 G C -1.360 173.448 174.900 -0.153 0.000 1.130 158 G CA -0.454 44.616 45.100 -0.050 0.000 0.864 158 G HN 0.519 nan 8.290 nan 0.000 0.486 159 V N 2.881 122.522 119.914 -0.455 0.000 2.385 159 V HA 0.280 4.401 4.120 0.000 0.000 0.277 159 V C -1.294 174.496 176.094 -0.506 0.000 1.012 159 V CA -0.777 61.290 62.300 -0.388 0.000 0.832 159 V CB 0.139 31.694 31.823 -0.445 0.000 1.028 159 V HN 0.666 nan 8.190 nan 0.000 0.436 160 Y N 2.066 122.281 120.300 -0.141 0.000 2.360 160 Y HA 0.458 5.008 4.550 0.000 0.000 0.337 160 Y C 0.875 176.718 175.900 -0.095 0.000 1.039 160 Y CA -0.840 57.192 58.100 -0.114 0.000 1.109 160 Y CB 1.347 39.774 38.460 -0.055 0.000 1.201 160 Y HN 0.721 nan 8.280 nan 0.000 0.458 161 D N 0.745 121.170 120.400 0.041 0.000 2.708 161 D HA -0.155 4.485 4.640 0.000 0.000 0.236 161 D C -0.830 175.494 176.300 0.041 0.000 1.146 161 D CA 0.467 54.489 54.000 0.036 0.000 0.662 161 D CB -1.253 39.587 40.800 0.067 0.000 1.059 161 D HN 0.151 nan 8.370 nan 0.000 0.428 162 V N 0.897 120.821 119.914 0.016 0.000 2.498 162 V HA 0.276 4.396 4.120 0.000 0.000 0.279 162 V C 1.127 177.273 176.094 0.087 0.000 1.048 162 V CA -0.434 61.894 62.300 0.047 0.000 0.967 162 V CB 1.534 33.339 31.823 -0.031 0.000 0.988 162 V HN 0.075 nan 8.190 nan 0.000 0.473 163 I N 6.074 126.699 120.570 0.092 0.000 2.336 163 I HA 0.443 4.613 4.170 0.000 0.000 0.292 163 I C -0.371 175.797 176.117 0.084 0.000 0.991 163 I CA -0.196 61.150 61.300 0.077 0.000 1.227 163 I CB 1.347 39.375 38.000 0.047 0.000 1.366 163 I HN 0.427 nan 8.210 nan 0.000 0.466 164 I N 5.389 125.999 120.570 0.066 0.000 2.464 164 I HA 0.185 4.356 4.170 0.000 0.000 0.277 164 I C -0.634 175.490 176.117 0.012 0.000 1.040 164 I CA -0.273 61.045 61.300 0.030 0.000 1.153 164 I CB 1.012 39.009 38.000 -0.005 0.000 1.274 164 I HN 0.470 nan 8.210 nan 0.000 0.469 165 D N 5.549 125.954 120.400 0.008 0.000 2.467 165 D HA 0.200 4.840 4.640 0.000 0.000 0.220 165 D C 0.099 176.422 176.300 0.038 0.000 1.103 165 D CA -0.093 53.918 54.000 0.019 0.000 0.886 165 D CB 0.634 41.447 40.800 0.023 0.000 1.025 165 D HN 0.300 nan 8.370 nan 0.000 0.514 166 N N 1.272 119.988 118.700 0.026 0.000 2.275 166 N HA -0.040 4.700 4.740 0.000 0.000 0.236 166 N C 1.503 177.000 175.510 -0.021 0.000 1.154 166 N CA -0.003 53.077 53.050 0.050 0.000 0.866 166 N CB 0.678 39.155 38.487 -0.016 0.000 1.093 166 N HN 0.342 nan 8.380 nan 0.000 0.515 167 S N 0.049 115.753 115.700 0.007 0.000 2.383 167 S HA -0.158 4.312 4.470 0.000 0.000 0.229 167 S C 2.076 176.673 174.600 -0.005 0.000 1.030 167 S CA 1.004 59.197 58.200 -0.012 0.000 1.002 167 S CB -0.227 62.979 63.200 0.010 0.000 0.829 167 S HN 0.265 nan 8.310 nan 0.000 0.467 168 A N 1.720 124.588 122.820 0.080 0.000 2.076 168 A HA 0.176 4.496 4.320 0.000 0.000 0.220 168 A C 2.298 179.922 177.584 0.067 0.000 1.160 168 A CA 1.435 53.565 52.037 0.154 0.000 0.653 168 A CB -1.616 17.564 19.000 0.298 0.000 0.801 168 A HN 0.699 nan 8.150 nan 0.000 0.455 169 G N -0.570 108.044 108.800 -0.310 0.000 2.509 169 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 169 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 169 G C 0.979 175.621 174.900 -0.429 0.000 1.124 169 G CA 0.973 45.524 45.100 -0.915 0.000 0.776 169 G HN 0.454 nan 8.290 nan 0.000 0.547 170 D N 1.000 121.270 120.400 -0.217 0.000 2.104 170 D HA -0.118 4.522 4.640 0.000 0.000 0.194 170 D C 2.814 179.068 176.300 -0.077 0.000 0.994 170 D CA 1.733 55.659 54.000 -0.124 0.000 0.830 170 D CB -0.165 40.593 40.800 -0.069 0.000 0.959 170 D HN 0.489 nan 8.370 nan 0.000 0.452 171 S N -1.151 114.525 115.700 -0.040 0.000 2.540 171 S HA 0.422 4.892 4.470 0.000 0.000 0.218 171 S C 1.231 175.846 174.600 0.025 0.000 0.977 171 S CA 0.094 58.293 58.200 -0.002 0.000 0.918 171 S CB 0.901 64.111 63.200 0.016 0.000 0.806 171 S HN 0.173 nan 8.310 nan 0.000 0.496 172 A N 0.508 123.346 122.820 0.030 0.000 2.606 172 A HA 0.720 5.040 4.320 0.000 0.000 0.290 172 A C 1.272 178.942 177.584 0.144 0.000 1.174 172 A CA -0.040 52.081 52.037 0.140 0.000 0.958 172 A CB -0.589 18.602 19.000 0.319 0.000 1.194 172 A HN 1.367 nan 8.150 nan 0.000 0.526 173 G N -0.737 108.060 108.800 -0.006 0.000 2.137 173 G HA2 -0.010 3.950 3.960 0.000 0.000 0.237 173 G HA3 -0.010 3.950 3.960 0.000 0.000 0.237 173 G C 0.673 175.489 174.900 -0.141 0.000 1.002 173 G CA 0.152 45.245 45.100 -0.011 0.000 0.702 173 G HN 1.481 nan 8.290 nan 0.000 0.515 174 G N -0.538 107.944 108.800 -0.530 0.000 2.398 174 G HA2 0.546 4.506 3.960 0.000 0.000 0.246 174 G HA3 0.546 4.506 3.960 0.000 0.000 0.246 174 G C -0.431 174.286 174.900 -0.304 0.000 1.289 174 G CA 0.544 45.098 45.100 -0.910 0.000 0.869 174 G HN 1.047 nan 8.290 nan 0.000 0.543 175 H N 0.149 119.035 119.070 -0.307 0.000 3.085 175 H HA 0.238 4.794 4.556 0.000 0.000 0.356 175 H C 0.330 175.591 175.328 -0.112 0.000 1.178 175 H CA -0.550 55.403 56.048 -0.157 0.000 1.214 175 H CB 0.794 30.515 29.762 -0.068 0.000 1.881 175 H HN 0.709 nan 8.280 nan 0.000 0.538 176 N N 1.602 120.012 118.700 -0.484 0.000 2.740 176 N HA -0.184 4.556 4.740 0.000 0.000 0.248 176 N C -0.623 174.778 175.510 -0.182 0.000 1.062 176 N CA 1.015 53.881 53.050 -0.306 0.000 0.704 176 N CB -0.760 37.619 38.487 -0.180 0.000 0.968 176 N HN 0.675 nan 8.380 nan 0.000 0.547 177 T N -2.985 111.444 114.554 -0.209 0.000 3.256 177 T HA 0.190 4.540 4.350 0.000 0.000 0.237 177 T C -0.137 174.476 174.700 -0.145 0.000 0.908 177 T CA -0.767 61.245 62.100 -0.147 0.000 0.966 177 T CB -0.038 68.734 68.868 -0.161 0.000 1.134 177 T HN 0.039 nan 8.240 nan 0.000 0.573 178 D N 1.552 121.871 120.400 -0.134 0.000 2.525 178 D HA 0.321 4.961 4.640 0.000 0.000 0.235 178 D C 1.251 177.492 176.300 -0.097 0.000 1.137 178 D CA 0.212 54.148 54.000 -0.107 0.000 0.868 178 D CB 0.666 41.428 40.800 -0.063 0.000 1.180 178 D HN 0.391 nan 8.370 nan 0.000 0.465 179 A N 2.075 124.827 122.820 -0.114 0.000 1.861 179 A HA 0.097 4.417 4.320 0.000 0.000 0.212 179 A C 0.279 177.573 177.584 -0.483 0.000 1.199 179 A CA 0.700 52.565 52.037 -0.287 0.000 0.613 179 A CB 0.050 18.905 19.000 -0.242 0.000 0.846 179 A HN 0.458 nan 8.150 nan 0.000 0.446 180 F N 0.738 120.751 119.950 0.105 0.000 2.539 180 F HA 0.386 4.913 4.527 0.000 0.000 0.328 180 F C -1.282 174.548 175.800 0.051 0.000 1.148 180 F CA -1.244 56.822 58.000 0.110 0.000 0.940 180 F CB 1.752 40.796 39.000 0.073 0.000 1.194 180 F HN 0.006 nan 8.300 nan 0.000 0.438 181 D N 3.291 123.815 120.400 0.207 0.000 2.256 181 D HA 0.528 5.168 4.640 0.000 0.000 0.240 181 D C -0.761 175.598 176.300 0.098 0.000 1.062 181 D CA -0.184 53.882 54.000 0.110 0.000 0.832 181 D CB 2.896 43.733 40.800 0.061 0.000 1.135 181 D HN 0.145 nan 8.370 nan 0.000 0.484 182 V N 1.250 121.190 119.914 0.044 0.000 2.487 182 V HA 0.804 4.924 4.120 0.000 0.000 0.298 182 V C 0.521 176.596 176.094 -0.031 0.000 1.028 182 V CA -0.628 61.678 62.300 0.009 0.000 0.860 182 V CB 1.943 33.765 31.823 -0.001 0.000 0.991 182 V HN 0.668 nan 8.190 nan 0.000 0.427 183 G N 1.226 109.989 108.800 -0.062 0.000 2.659 183 G HA2 0.520 4.481 3.960 0.000 0.000 0.296 183 G HA3 0.520 4.481 3.960 0.000 0.000 0.296 183 G C -0.196 174.650 174.900 -0.090 0.000 1.369 183 G CA -0.393 44.662 45.100 -0.075 0.000 0.937 183 G HN 0.816 nan 8.290 nan 0.000 0.485 184 S N -0.536 115.122 115.700 -0.069 0.000 3.477 184 S HA -0.155 4.315 4.470 0.000 0.000 0.371 184 S C 0.521 175.082 174.600 -0.064 0.000 0.965 184 S CA 1.242 59.403 58.200 -0.065 0.000 1.239 184 S CB -1.369 61.786 63.200 -0.075 0.000 0.918 184 S HN 0.984 nan 8.310 nan 0.000 0.498 185 S N 0.173 115.842 115.700 -0.051 0.000 2.595 185 S HA 0.828 5.298 4.470 0.000 0.000 0.281 185 S C 0.026 174.609 174.600 -0.028 0.000 1.117 185 S CA -0.421 57.755 58.200 -0.040 0.000 0.873 185 S CB 2.393 65.569 63.200 -0.040 0.000 1.108 185 S HN 0.610 nan 8.310 nan 0.000 0.477 186 T N -2.065 112.477 114.554 -0.019 0.000 2.900 186 T HA 0.691 5.041 4.350 0.000 0.000 0.295 186 T C 0.599 175.294 174.700 -0.009 0.000 1.044 186 T CA -0.052 62.039 62.100 -0.015 0.000 0.995 186 T CB 1.220 70.081 68.868 -0.011 0.000 1.072 186 T HN 1.613 nan 8.240 nan 0.000 0.473 187 G N 1.108 109.903 108.800 -0.008 0.000 2.246 187 G HA2 -0.169 3.791 3.960 0.000 0.000 0.273 187 G HA3 -0.169 3.791 3.960 0.000 0.000 0.273 187 G C -0.061 174.846 174.900 0.011 0.000 1.055 187 G CA -0.049 45.052 45.100 0.003 0.000 0.851 187 G HN 1.197 nan 8.290 nan 0.000 0.500 188 V N 0.157 120.067 119.914 -0.006 0.000 2.461 188 V HA 0.492 4.612 4.120 0.000 0.000 0.275 188 V C 0.048 176.124 176.094 -0.029 0.000 1.047 188 V CA -0.367 61.916 62.300 -0.028 0.000 0.955 188 V CB 1.319 33.109 31.823 -0.056 0.000 0.988 188 V HN 0.364 nan 8.190 nan 0.000 0.471 189 Y N 5.977 126.142 120.300 -0.225 0.000 2.402 189 Y HA 0.600 5.150 4.550 0.000 0.000 0.325 189 Y C -0.327 175.274 175.900 -0.497 0.000 1.009 189 Y CA -0.661 57.257 58.100 -0.305 0.000 1.278 189 Y CB 1.060 39.367 38.460 -0.254 0.000 1.105 189 Y HN 0.565 nan 8.280 nan 0.000 0.476 190 I N 4.657 124.772 120.570 -0.759 0.000 2.321 190 I HA 0.391 4.561 4.170 0.000 0.000 0.291 190 I C -0.149 175.323 176.117 -1.074 0.000 0.998 190 I CA -0.394 60.372 61.300 -0.890 0.000 1.227 190 I CB 1.425 38.882 38.000 -0.904 0.000 1.368 190 I HN 0.483 nan 8.210 nan 0.000 0.466 191 S N 4.123 119.279 115.700 -0.906 0.000 2.571 191 S HA 0.630 5.100 4.470 0.000 0.000 0.284 191 S C 0.405 174.750 174.600 -0.425 0.000 1.128 191 S CA 0.161 57.958 58.200 -0.672 0.000 0.970 191 S CB 1.452 64.413 63.200 -0.397 0.000 1.039 191 S HN 1.080 nan 8.310 nan 0.000 0.485 192 G N 2.479 111.055 108.800 -0.374 0.000 2.160 192 G HA2 -0.108 3.852 3.960 0.000 0.000 0.251 192 G HA3 -0.108 3.852 3.960 0.000 0.000 0.251 192 G C 0.402 175.198 174.900 -0.174 0.000 1.008 192 G CA 0.175 45.156 45.100 -0.197 0.000 0.724 192 G HN 1.449 nan 8.290 nan 0.000 0.514 193 A N -0.311 122.332 122.820 -0.295 0.000 2.462 193 A HA 0.550 4.870 4.320 0.000 0.000 0.243 193 A C 0.502 178.118 177.584 0.052 0.000 1.076 193 A CA 0.635 52.629 52.037 -0.073 0.000 0.773 193 A CB 0.412 19.415 19.000 0.005 0.000 1.010 193 A HN 0.947 nan 8.150 nan 0.000 0.493 194 N N 1.744 120.507 118.700 0.105 0.000 2.573 194 N HA 0.459 5.199 4.740 0.000 0.000 0.262 194 N C -1.690 173.883 175.510 0.105 0.000 1.029 194 N CA -0.245 52.859 53.050 0.090 0.000 0.882 194 N CB 1.286 39.805 38.487 0.054 0.000 1.204 194 N HN 0.258 nan 8.380 nan 0.000 0.519 195 V N 3.620 123.605 119.914 0.118 0.000 2.540 195 V HA 0.502 4.622 4.120 0.000 0.000 0.302 195 V C -0.357 175.765 176.094 0.046 0.000 1.035 195 V CA -0.715 61.639 62.300 0.091 0.000 0.873 195 V CB 1.742 33.646 31.823 0.134 0.000 0.992 195 V HN 0.458 nan 8.190 nan 0.000 0.428 196 K N 5.102 125.512 120.400 0.016 0.000 2.535 196 K HA 0.583 4.903 4.320 0.000 0.000 0.253 196 K C -0.608 175.968 176.600 -0.041 0.000 0.953 196 K CA -0.611 55.672 56.287 -0.007 0.000 0.863 196 K CB 1.618 34.118 32.500 0.000 0.000 1.111 196 K HN 0.868 nan 8.250 nan 0.000 0.431 197 N N 1.004 119.662 118.700 -0.070 0.000 3.522 197 N HA 0.168 4.908 4.740 0.000 0.000 0.328 197 N C -0.456 174.954 175.510 -0.167 0.000 1.623 197 N CA -0.640 52.335 53.050 -0.126 0.000 0.812 197 N CB 0.659 39.070 38.487 -0.126 0.000 2.008 197 N HN 0.216 nan 8.380 nan 0.000 0.601 198 Q N -0.697 118.960 119.800 -0.239 0.000 2.093 198 Q HA 0.485 4.825 4.340 0.000 0.000 0.217 198 Q C -1.177 174.488 176.000 -0.557 0.000 0.785 198 Q CA -0.189 55.440 55.803 -0.289 0.000 1.038 198 Q CB 0.914 29.500 28.738 -0.252 0.000 1.190 198 Q HN 0.576 nan 8.270 nan 0.000 0.468 199 D N -1.074 118.989 120.400 -0.561 0.000 3.057 199 D HA 0.101 4.741 4.640 0.000 0.000 0.328 199 D C -1.006 175.074 176.300 -0.365 0.000 1.317 199 D CA -0.494 53.032 54.000 -0.790 0.000 0.973 199 D CB 1.353 41.864 40.800 -0.482 0.000 1.424 199 D HN -0.178 nan 8.370 nan 0.000 0.569 200 D N 0.791 121.083 120.400 -0.181 0.000 2.533 200 D HA -0.052 4.588 4.640 0.000 0.000 0.236 200 D C 1.060 177.318 176.300 -0.071 0.000 1.137 200 D CA 0.155 54.118 54.000 -0.062 0.000 0.867 200 D CB 0.977 41.756 40.800 -0.035 0.000 1.170 200 D HN 0.309 nan 8.370 nan 0.000 0.474 201 c N 3.140 121.702 118.600 -0.063 0.000 2.457 201 c HA 0.051 4.621 4.570 0.000 0.000 0.278 201 c C 0.588 174.666 174.090 -0.020 0.000 1.309 201 c CA 0.286 56.588 56.329 -0.044 0.000 1.735 201 c CB -0.481 41.972 42.510 -0.096 0.000 1.992 201 c HN 0.540 nan 8.230 nan 0.000 0.493 202 L N 0.207 121.355 121.223 -0.126 0.000 2.455 202 L HA 0.718 5.058 4.340 0.000 0.000 0.264 202 L C -0.974 175.853 176.870 -0.071 0.000 0.968 202 L CA -0.189 54.588 54.840 -0.104 0.000 0.827 202 L CB 1.663 43.498 42.059 -0.374 0.000 1.317 202 L HN 0.073 nan 8.230 nan 0.000 0.407 203 A N 6.039 128.848 122.820 -0.018 0.000 2.457 203 A HA 0.721 5.041 4.320 0.000 0.000 0.283 203 A C -1.115 176.455 177.584 -0.024 0.000 1.166 203 A CA -0.245 51.774 52.037 -0.030 0.000 0.740 203 A CB 0.442 19.428 19.000 -0.023 0.000 1.181 203 A HN 0.616 nan 8.150 nan 0.000 0.446 204 I N 3.191 123.735 120.570 -0.044 0.000 2.307 204 I HA 0.190 4.360 4.170 0.000 0.000 0.289 204 I C 0.493 176.584 176.117 -0.042 0.000 1.021 204 I CA -0.566 60.709 61.300 -0.043 0.000 1.224 204 I CB 1.237 39.200 38.000 -0.062 0.000 1.376 204 I HN 0.673 nan 8.210 nan 0.000 0.470 205 N N 3.796 122.474 118.700 -0.037 0.000 2.415 205 N HA 0.019 4.759 4.740 0.000 0.000 0.176 205 N C 0.094 175.583 175.510 -0.034 0.000 1.042 205 N CA 0.394 53.422 53.050 -0.036 0.000 0.902 205 N CB 0.462 38.929 38.487 -0.034 0.000 0.986 205 N HN 0.721 nan 8.380 nan 0.000 0.447 206 S N -1.769 113.909 115.700 -0.037 0.000 2.597 206 S HA 0.674 5.144 4.470 0.000 0.000 0.274 206 S C -0.554 174.023 174.600 -0.039 0.000 1.132 206 S CA -0.332 57.847 58.200 -0.034 0.000 0.835 206 S CB 1.978 65.159 63.200 -0.032 0.000 1.092 206 S HN 0.366 nan 8.310 nan 0.000 0.457 207 G N 0.262 109.040 108.800 -0.035 0.000 2.337 207 G HA2 0.448 4.408 3.960 0.000 0.000 0.310 207 G HA3 0.448 4.408 3.960 0.000 0.000 0.310 207 G C -1.286 173.594 174.900 -0.034 0.000 1.534 207 G CA -0.277 44.801 45.100 -0.037 0.000 0.982 207 G HN 1.070 nan 8.290 nan 0.000 0.672 208 T N 0.640 115.176 114.554 -0.030 0.000 2.861 208 T HA 0.567 4.917 4.350 0.000 0.000 0.287 208 T C 0.301 174.985 174.700 -0.026 0.000 1.003 208 T CA 0.152 62.236 62.100 -0.027 0.000 0.977 208 T CB 1.505 70.361 68.868 -0.019 0.000 0.996 208 T HN 1.899 nan 8.240 nan 0.000 0.448 209 N N 2.495 121.178 118.700 -0.028 0.000 2.681 209 N HA -0.153 4.587 4.740 0.000 0.000 0.259 209 N C -0.911 174.583 175.510 -0.026 0.000 1.066 209 N CA 0.258 53.295 53.050 -0.023 0.000 0.717 209 N CB -1.275 37.206 38.487 -0.011 0.000 0.885 209 N HN 0.503 nan 8.380 nan 0.000 0.547 210 I N 0.762 121.302 120.570 -0.051 0.000 2.377 210 I HA 0.396 4.566 4.170 0.000 0.000 0.293 210 I C 0.655 176.710 176.117 -0.104 0.000 0.987 210 I CA -0.290 60.967 61.300 -0.072 0.000 1.185 210 I CB 1.384 39.334 38.000 -0.083 0.000 1.341 210 I HN 0.171 nan 8.210 nan 0.000 0.455 211 T N 6.472 120.942 114.554 -0.139 0.000 2.848 211 T HA 0.507 4.857 4.350 0.000 0.000 0.285 211 T C -0.927 173.574 174.700 -0.331 0.000 0.995 211 T CA -0.378 61.581 62.100 -0.236 0.000 0.970 211 T CB 1.590 70.299 68.868 -0.266 0.000 0.976 211 T HN 0.326 nan 8.240 nan 0.000 0.441 212 F N 2.567 122.260 119.950 -0.428 0.000 2.507 212 F HA 0.678 5.205 4.527 0.000 0.000 0.328 212 F C -0.222 175.345 175.800 -0.388 0.000 1.136 212 F CA -0.216 57.517 58.000 -0.445 0.000 0.930 212 F CB 1.759 40.550 39.000 -0.350 0.000 1.166 212 F HN 0.529 nan 8.300 nan 0.000 0.436 213 T N 3.253 117.377 114.554 -0.717 0.000 2.894 213 T HA 0.509 4.860 4.350 0.000 0.000 0.309 213 T C 0.204 174.622 174.700 -0.469 0.000 1.208 213 T CA 0.060 61.898 62.100 -0.437 0.000 1.016 213 T CB 1.264 69.919 68.868 -0.354 0.000 1.192 213 T HN 1.422 nan 8.240 nan 0.000 0.491 214 G N 1.470 110.131 108.800 -0.232 0.000 2.225 214 G HA2 -0.096 3.864 3.960 0.000 0.000 0.267 214 G HA3 -0.096 3.864 3.960 0.000 0.000 0.267 214 G C 0.490 175.281 174.900 -0.182 0.000 1.024 214 G CA 0.366 45.366 45.100 -0.167 0.000 0.784 214 G HN 1.092 nan 8.290 nan 0.000 0.507 215 G N -1.416 107.287 108.800 -0.163 0.000 2.437 215 G HA2 0.672 4.632 3.960 0.000 0.000 0.319 215 G HA3 0.672 4.632 3.960 0.000 0.000 0.319 215 G C -0.307 174.664 174.900 0.117 0.000 1.158 215 G CA 0.244 45.317 45.100 -0.046 0.000 0.899 215 G HN 0.564 nan 8.290 nan 0.000 0.502 216 T N -0.064 114.566 114.554 0.126 0.000 2.809 216 T HA 0.401 4.751 4.350 0.000 0.000 0.284 216 T C -0.740 174.043 174.700 0.139 0.000 0.992 216 T CA -0.237 61.930 62.100 0.111 0.000 0.957 216 T CB 0.973 69.879 68.868 0.064 0.000 0.942 216 T HN 0.522 nan 8.240 nan 0.000 0.439 217 c N 3.003 121.670 118.600 0.112 0.000 2.293 217 c HA 0.781 5.351 4.570 0.000 0.000 0.323 217 c C 0.608 174.724 174.090 0.044 0.000 1.240 217 c CA -0.740 55.639 56.329 0.083 0.000 1.497 217 c CB 0.120 42.657 42.510 0.045 0.000 2.171 217 c HN 0.861 nan 8.230 nan 0.000 0.465 218 S N 1.419 117.139 115.700 0.033 0.000 2.513 218 S HA 0.683 5.153 4.470 0.000 0.000 0.299 218 S C 0.830 175.429 174.600 -0.002 0.000 1.087 218 S CA 0.828 59.037 58.200 0.016 0.000 1.012 218 S CB 1.213 64.423 63.200 0.017 0.000 1.044 218 S HN 1.727 nan 8.310 nan 0.000 0.485 219 G N 2.666 111.465 108.800 -0.002 0.000 2.267 219 G HA2 -0.212 3.748 3.960 0.000 0.000 0.257 219 G HA3 -0.212 3.748 3.960 0.000 0.000 0.257 219 G C 0.696 175.586 174.900 -0.017 0.000 0.998 219 G CA 0.517 45.608 45.100 -0.015 0.000 0.620 219 G HN 1.236 nan 8.290 nan 0.000 0.529 220 G N -1.625 107.164 108.800 -0.019 0.000 2.773 220 G HA2 0.559 4.519 3.960 0.000 0.000 0.186 220 G HA3 0.559 4.519 3.960 0.000 0.000 0.186 220 G C 0.291 175.265 174.900 0.124 0.000 1.411 220 G CA 0.243 45.307 45.100 -0.060 0.000 1.054 220 G HN 0.488 nan 8.290 nan 0.000 0.579 221 H N -0.729 118.316 119.070 -0.041 0.000 2.784 221 H HA 0.396 4.952 4.556 0.000 0.000 0.273 221 H C 1.171 176.479 175.328 -0.033 0.000 1.112 221 H CA -0.142 55.889 56.048 -0.028 0.000 1.162 221 H CB 0.705 30.447 29.762 -0.033 0.000 1.586 221 H HN 0.948 nan 8.280 nan 0.000 0.548 222 G N 1.146 109.982 108.800 0.061 0.000 2.500 222 G HA2 -0.204 3.756 3.960 0.000 0.000 0.209 222 G HA3 -0.204 3.756 3.960 0.000 0.000 0.209 222 G C -1.106 173.756 174.900 -0.064 0.000 1.283 222 G CA -0.934 44.163 45.100 -0.004 0.000 0.960 222 G HN 0.103 nan 8.290 nan 0.000 0.528 223 L N 1.446 122.623 121.223 -0.076 0.000 2.283 223 L HA 0.567 4.907 4.340 0.000 0.000 0.281 223 L C 0.167 177.042 176.870 0.007 0.000 1.033 223 L CA -0.484 54.282 54.840 -0.122 0.000 0.848 223 L CB 1.395 43.374 42.059 -0.133 0.000 1.226 223 L HN 0.490 nan 8.230 nan 0.000 0.429 224 S N 3.842 119.518 115.700 -0.040 0.000 2.472 224 S HA 0.605 5.075 4.470 0.000 0.000 0.303 224 S C -0.179 174.412 174.600 -0.015 0.000 1.099 224 S CA -0.512 57.680 58.200 -0.013 0.000 1.077 224 S CB 1.918 65.089 63.200 -0.048 0.000 1.031 224 S HN 0.335 nan 8.310 nan 0.000 0.487 225 I N 3.124 123.703 120.570 0.016 0.000 2.315 225 I HA 0.615 4.785 4.170 0.000 0.000 0.291 225 I C 0.835 176.920 176.117 -0.053 0.000 1.006 225 I CA 0.303 61.591 61.300 -0.019 0.000 1.265 225 I CB 0.681 38.684 38.000 0.005 0.000 1.387 225 I HN 0.917 nan 8.210 nan 0.000 0.475 226 G N 3.856 112.618 108.800 -0.063 0.000 2.422 226 G HA2 -0.140 3.820 3.960 0.000 0.000 0.607 226 G HA3 -0.140 3.820 3.960 0.000 0.000 0.607 226 G C -0.676 174.160 174.900 -0.106 0.000 1.270 226 G CA -0.977 44.072 45.100 -0.085 0.000 0.992 226 G HN 0.514 nan 8.290 nan 0.000 0.499 227 S N -0.974 114.648 115.700 -0.130 0.000 2.549 227 S HA 0.432 4.902 4.470 0.000 0.000 0.286 227 S C 0.519 175.085 174.600 -0.057 0.000 1.314 227 S CA -0.138 57.987 58.200 -0.125 0.000 1.062 227 S CB 1.352 64.481 63.200 -0.118 0.000 0.865 227 S HN 1.181 nan 8.310 nan 0.000 0.498 228 V N 2.785 122.676 119.914 -0.038 0.000 2.370 228 V HA 0.841 4.961 4.120 0.000 0.000 0.283 228 V C 0.600 176.695 176.094 0.003 0.000 1.023 228 V CA 0.101 62.392 62.300 -0.016 0.000 0.857 228 V CB 0.441 32.257 31.823 -0.011 0.000 0.985 228 V HN 1.203 nan 8.190 nan 0.000 0.443 229 G N 2.968 111.770 108.800 0.004 0.000 2.402 229 G HA2 0.507 4.467 3.960 0.000 0.000 0.666 229 G HA3 0.507 4.467 3.960 0.000 0.000 0.666 229 G C 0.411 175.320 174.900 0.015 0.000 1.402 229 G CA -0.288 44.821 45.100 0.014 0.000 0.920 229 G HN 1.805 nan 8.290 nan 0.000 0.651 230 G N -0.543 108.267 108.800 0.015 0.000 2.166 230 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 230 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 230 G C 0.592 175.498 174.900 0.010 0.000 0.986 230 G CA 1.765 46.874 45.100 0.016 0.000 0.683 230 G HN 0.918 nan 8.290 nan 0.000 0.527 231 R N -0.623 119.880 120.500 0.004 0.000 2.944 231 R HA 0.656 4.996 4.340 0.000 0.000 0.233 231 R C 2.048 178.346 176.300 -0.003 0.000 1.346 231 R CA -0.070 56.029 56.100 -0.001 0.000 1.082 231 R CB 0.456 30.751 30.300 -0.008 0.000 1.434 231 R HN 0.315 nan 8.270 nan 0.000 0.510 232 S N -0.909 114.787 115.700 -0.007 0.000 2.428 232 S HA -0.061 4.409 4.470 0.000 0.000 0.230 232 S C 0.408 175.002 174.600 -0.009 0.000 1.014 232 S CA 0.816 59.012 58.200 -0.007 0.000 0.957 232 S CB 0.072 63.267 63.200 -0.008 0.000 0.784 232 S HN 0.504 nan 8.310 nan 0.000 0.499 233 D N 0.979 121.371 120.400 -0.014 0.000 2.593 233 D HA 0.380 5.020 4.640 0.000 0.000 0.251 233 D C -1.039 175.253 176.300 -0.014 0.000 1.140 233 D CA -0.495 53.496 54.000 -0.016 0.000 0.855 233 D CB 1.111 41.896 40.800 -0.025 0.000 1.267 233 D HN 0.087 nan 8.370 nan 0.000 0.532 234 N N 2.292 120.986 118.700 -0.010 0.000 2.377 234 N HA 0.090 4.830 4.740 0.000 0.000 0.259 234 N C -0.855 174.652 175.510 -0.005 0.000 1.332 234 N CA -0.211 52.836 53.050 -0.006 0.000 0.877 234 N CB 1.397 39.884 38.487 0.000 0.000 1.299 234 N HN 0.209 nan 8.380 nan 0.000 0.501 235 T N 1.012 115.561 114.554 -0.009 0.000 2.772 235 T HA 0.383 4.733 4.350 0.000 0.000 0.288 235 T C 0.037 174.729 174.700 -0.014 0.000 0.994 235 T CA -0.313 61.783 62.100 -0.008 0.000 0.951 235 T CB 2.228 71.092 68.868 -0.007 0.000 0.933 235 T HN -0.241 nan 8.240 nan 0.000 0.447 236 V N 4.551 124.457 119.914 -0.013 0.000 2.384 236 V HA 0.611 4.731 4.120 0.000 0.000 0.287 236 V C 0.025 176.107 176.094 -0.019 0.000 1.020 236 V CA -0.671 61.615 62.300 -0.023 0.000 0.850 236 V CB 1.499 33.306 31.823 -0.027 0.000 0.987 236 V HN 0.725 nan 8.190 nan 0.000 0.436 237 K N 2.963 123.348 120.400 -0.025 0.000 2.535 237 K HA 0.512 4.832 4.320 0.000 0.000 0.251 237 K C -0.963 175.618 176.600 -0.031 0.000 0.942 237 K CA -0.357 55.918 56.287 -0.021 0.000 0.798 237 K CB 1.891 34.384 32.500 -0.012 0.000 1.267 237 K HN 0.719 nan 8.250 nan 0.000 0.434 238 T N 0.767 115.301 114.554 -0.034 0.000 2.995 238 T HA -0.099 4.251 4.350 0.000 0.000 0.456 238 T C -0.857 173.806 174.700 -0.061 0.000 0.777 238 T CA 0.348 62.424 62.100 -0.040 0.000 2.404 238 T CB -1.090 67.762 68.868 -0.026 0.000 1.682 238 T HN 0.295 nan 8.240 nan 0.000 0.624 239 V N 2.935 122.795 119.914 -0.091 0.000 2.638 239 V HA 0.703 4.824 4.120 0.000 0.000 0.306 239 V C 0.327 176.316 176.094 -0.175 0.000 1.052 239 V CA -0.680 61.538 62.300 -0.137 0.000 0.885 239 V CB 2.684 34.405 31.823 -0.171 0.000 0.999 239 V HN 0.767 nan 8.190 nan 0.000 0.424 240 T N 6.101 120.548 114.554 -0.179 0.000 2.809 240 T HA 0.657 5.007 4.350 0.000 0.000 0.284 240 T C -0.466 174.083 174.700 -0.252 0.000 0.992 240 T CA -0.095 61.887 62.100 -0.197 0.000 0.957 240 T CB 0.742 69.540 68.868 -0.117 0.000 0.942 240 T HN 0.402 nan 8.240 nan 0.000 0.439 241 I N 3.874 124.227 120.570 -0.362 0.000 2.411 241 I HA 0.490 4.660 4.170 0.000 0.000 0.284 241 I C 0.112 176.135 176.117 -0.157 0.000 1.012 241 I CA -0.421 60.693 61.300 -0.310 0.000 1.119 241 I CB 1.273 38.883 38.000 -0.649 0.000 1.261 241 I HN 0.670 nan 8.210 nan 0.000 0.448 242 S N 3.825 119.495 115.700 -0.050 0.000 2.579 242 S HA 0.513 4.983 4.470 0.000 0.000 0.272 242 S C -0.344 174.252 174.600 -0.007 0.000 1.141 242 S CA -0.861 57.320 58.200 -0.032 0.000 0.843 242 S CB 1.803 64.967 63.200 -0.060 0.000 1.122 242 S HN 0.615 nan 8.310 nan 0.000 0.468 243 N N 0.142 118.840 118.700 -0.002 0.000 2.725 243 N HA -0.128 4.612 4.740 0.000 0.000 0.251 243 N C -0.921 174.595 175.510 0.009 0.000 1.031 243 N CA 1.225 54.272 53.050 -0.006 0.000 0.720 243 N CB -1.743 36.728 38.487 -0.027 0.000 0.930 243 N HN 0.686 nan 8.380 nan 0.000 0.543 244 S N -0.350 115.379 115.700 0.048 0.000 2.569 244 S HA 0.533 5.003 4.470 0.000 0.000 0.280 244 S C -0.090 174.553 174.600 0.071 0.000 1.111 244 S CA -0.945 57.311 58.200 0.093 0.000 0.887 244 S CB 3.067 66.405 63.200 0.230 0.000 1.095 244 S HN 0.292 nan 8.310 nan 0.000 0.476 245 K N 1.863 122.307 120.400 0.073 0.000 2.221 245 K HA 0.644 4.964 4.320 0.000 0.000 0.258 245 K C -1.513 175.118 176.600 0.053 0.000 0.944 245 K CA -0.542 55.774 56.287 0.049 0.000 0.823 245 K CB 0.668 33.191 32.500 0.037 0.000 1.113 245 K HN 0.595 nan 8.250 nan 0.000 0.431 246 I N 4.261 124.851 120.570 0.032 0.000 2.406 246 I HA 0.340 4.510 4.170 0.000 0.000 0.290 246 I C -0.863 175.265 176.117 0.018 0.000 0.999 246 I CA -1.100 60.214 61.300 0.023 0.000 1.124 246 I CB 1.899 39.903 38.000 0.007 0.000 1.289 246 I HN 0.285 nan 8.210 nan 0.000 0.441 247 V N 6.496 126.422 119.914 0.019 0.000 2.841 247 V HA 0.474 4.594 4.120 0.000 0.000 0.310 247 V C -0.400 175.703 176.094 0.014 0.000 1.090 247 V CA -0.392 61.917 62.300 0.015 0.000 0.930 247 V CB 1.895 33.728 31.823 0.016 0.000 1.014 247 V HN 0.895 nan 8.190 nan 0.000 0.425 248 N N 2.982 121.689 118.700 0.011 0.000 2.725 248 N HA -0.148 4.592 4.740 0.000 0.000 0.251 248 N C -0.326 175.195 175.510 0.019 0.000 1.031 248 N CA 1.455 54.511 53.050 0.010 0.000 0.720 248 N CB -1.006 37.485 38.487 0.007 0.000 0.930 248 N HN 0.750 nan 8.380 nan 0.000 0.543 249 S N -0.965 114.750 115.700 0.025 0.000 2.600 249 S HA 0.377 4.847 4.470 0.000 0.000 0.300 249 S C 0.781 175.409 174.600 0.046 0.000 1.087 249 S CA -0.865 57.365 58.200 0.049 0.000 0.965 249 S CB 2.126 65.353 63.200 0.044 0.000 1.089 249 S HN 0.059 nan 8.310 nan 0.000 0.496 250 D N 1.460 121.906 120.400 0.077 0.000 2.144 250 D HA 0.049 4.689 4.640 0.000 0.000 0.200 250 D C 0.150 176.456 176.300 0.011 0.000 0.978 250 D CA 1.345 55.347 54.000 0.003 0.000 0.833 250 D CB 0.113 40.843 40.800 -0.115 0.000 0.961 250 D HN 0.426 nan 8.370 nan 0.000 0.470 251 N N -1.260 117.467 118.700 0.044 0.000 2.405 251 N HA 0.438 5.178 4.740 0.000 0.000 0.285 251 N C 0.540 176.066 175.510 0.026 0.000 1.262 251 N CA -0.463 52.626 53.050 0.065 0.000 0.773 251 N CB 2.132 40.669 38.487 0.082 0.000 1.490 251 N HN 0.051 nan 8.380 nan 0.000 0.486 252 G N 0.021 108.822 108.800 0.001 0.000 2.543 252 G HA2 0.158 4.118 3.960 0.000 0.000 0.221 252 G HA3 0.158 4.118 3.960 0.000 0.000 0.221 252 G C -0.218 174.616 174.900 -0.110 0.000 1.902 252 G CA 0.101 45.174 45.100 -0.044 0.000 0.838 252 G HN 0.325 nan 8.290 nan 0.000 0.650 253 V N 1.460 121.239 119.914 -0.225 0.000 2.455 253 V HA 0.523 4.643 4.120 0.000 0.000 0.273 253 V C 0.189 176.066 176.094 -0.361 0.000 1.045 253 V CA -0.159 61.841 62.300 -0.499 0.000 0.976 253 V CB 0.851 32.185 31.823 -0.814 0.000 0.993 253 V HN 0.500 nan 8.190 nan 0.000 0.475 254 R N 5.187 125.513 120.500 -0.290 0.000 2.574 254 R HA 0.704 5.044 4.340 0.000 0.000 0.288 254 R C -1.713 174.519 176.300 -0.113 0.000 1.004 254 R CA -0.614 55.388 56.100 -0.164 0.000 0.895 254 R CB 1.612 31.860 30.300 -0.085 0.000 1.191 254 R HN 0.698 nan 8.270 nan 0.000 0.444 255 I N 4.064 124.569 120.570 -0.108 0.000 2.447 255 I HA 0.394 4.564 4.170 0.000 0.000 0.287 255 I C -0.774 175.299 176.117 -0.074 0.000 1.023 255 I CA -0.863 60.400 61.300 -0.063 0.000 1.083 255 I CB 2.179 40.156 38.000 -0.039 0.000 1.245 255 I HN 0.474 nan 8.210 nan 0.000 0.434 256 K N 4.236 124.572 120.400 -0.108 0.000 2.378 256 K HA 0.668 4.988 4.320 0.000 0.000 0.252 256 K C -0.651 175.905 176.600 -0.074 0.000 0.931 256 K CA -0.745 55.454 56.287 -0.147 0.000 0.794 256 K CB 2.725 34.934 32.500 -0.485 0.000 1.181 256 K HN 0.698 nan 8.250 nan 0.000 0.425 257 T N -2.058 112.507 114.554 0.018 0.000 2.907 257 T HA 0.444 4.794 4.350 0.000 0.000 0.292 257 T C -0.281 174.476 174.700 0.095 0.000 1.043 257 T CA -0.800 61.323 62.100 0.039 0.000 1.003 257 T CB 1.319 70.213 68.868 0.043 0.000 1.084 257 T HN 0.140 nan 8.240 nan 0.000 0.483 258 V N 2.824 122.783 119.914 0.075 0.000 2.530 258 V HA 0.385 4.505 4.120 0.000 0.000 0.282 258 V C 1.101 177.240 176.094 0.076 0.000 1.048 258 V CA -0.531 61.826 62.300 0.096 0.000 0.997 258 V CB 1.220 33.084 31.823 0.067 0.000 0.987 258 V HN 1.140 nan 8.190 nan 0.000 0.477 259 S N 4.332 120.079 115.700 0.080 0.000 2.544 259 S HA 0.324 4.794 4.470 0.000 0.000 0.290 259 S C 1.400 176.022 174.600 0.036 0.000 1.276 259 S CA 0.647 58.876 58.200 0.049 0.000 1.075 259 S CB -0.249 62.973 63.200 0.036 0.000 0.849 259 S HN 1.919 nan 8.310 nan 0.000 0.494 260 G N 2.938 111.754 108.800 0.027 0.000 2.184 260 G HA2 -0.175 3.785 3.960 0.000 0.000 0.264 260 G HA3 -0.175 3.785 3.960 0.000 0.000 0.264 260 G C 0.348 175.260 174.900 0.021 0.000 0.975 260 G CA 0.287 45.399 45.100 0.021 0.000 0.642 260 G HN 1.407 nan 8.290 nan 0.000 0.536 261 A N -0.821 122.015 122.820 0.026 0.000 2.257 261 A HA 0.843 5.163 4.320 0.000 0.000 0.289 261 A C 0.533 178.128 177.584 0.019 0.000 1.095 261 A CA 0.938 52.989 52.037 0.023 0.000 0.836 261 A CB 1.016 20.032 19.000 0.027 0.000 1.111 261 A HN 1.278 nan 8.150 nan 0.000 0.497 262 T N -1.265 113.298 114.554 0.016 0.000 2.841 262 T HA 0.680 5.030 4.350 0.000 0.000 0.283 262 T C 0.027 174.735 174.700 0.013 0.000 1.000 262 T CA 0.533 62.642 62.100 0.014 0.000 0.977 262 T CB 0.988 69.863 68.868 0.011 0.000 0.979 262 T HN 2.067 nan 8.240 nan 0.000 0.446 263 G N 2.068 110.877 108.800 0.014 0.000 2.360 263 G HA2 0.528 4.488 3.960 0.000 0.000 0.276 263 G HA3 0.528 4.488 3.960 0.000 0.000 0.276 263 G C -1.091 173.820 174.900 0.017 0.000 1.256 263 G CA -0.032 45.075 45.100 0.012 0.000 0.890 263 G HN 1.610 nan 8.290 nan 0.000 0.486 264 S N -2.051 113.659 115.700 0.017 0.000 2.552 264 S HA 0.684 5.154 4.470 0.000 0.000 0.272 264 S C -1.711 172.902 174.600 0.022 0.000 1.150 264 S CA -0.554 57.661 58.200 0.025 0.000 0.849 264 S CB 1.796 65.011 63.200 0.025 0.000 1.113 264 S HN 1.552 nan 8.310 nan 0.000 0.458 265 V N 2.516 122.451 119.914 0.034 0.000 2.447 265 V HA 0.815 4.935 4.120 0.000 0.000 0.292 265 V C -0.389 175.726 176.094 0.036 0.000 1.021 265 V CA -0.060 62.256 62.300 0.025 0.000 0.850 265 V CB 1.021 32.861 31.823 0.028 0.000 1.005 265 V HN 1.226 nan 8.190 nan 0.000 0.426 266 S N 2.306 118.017 115.700 0.018 0.000 2.546 266 S HA 0.796 5.266 4.470 0.000 0.000 0.274 266 S C 0.354 174.955 174.600 0.002 0.000 1.121 266 S CA -0.108 58.108 58.200 0.026 0.000 0.887 266 S CB 1.968 65.189 63.200 0.035 0.000 1.094 266 S HN 2.239 nan 8.310 nan 0.000 0.474 267 G N 0.506 109.310 108.800 0.006 0.000 2.298 267 G HA2 -0.138 3.822 3.960 0.000 0.000 0.287 267 G HA3 -0.138 3.822 3.960 0.000 0.000 0.287 267 G C -0.285 174.590 174.900 -0.042 0.000 1.075 267 G CA 0.022 45.116 45.100 -0.009 0.000 0.960 267 G HN 1.260 nan 8.290 nan 0.000 0.502 268 V N 0.470 120.350 119.914 -0.057 0.000 2.435 268 V HA 0.735 4.855 4.120 0.000 0.000 0.290 268 V C 0.504 176.534 176.094 -0.106 0.000 1.030 268 V CA -0.081 62.158 62.300 -0.102 0.000 0.881 268 V CB 1.985 33.754 31.823 -0.091 0.000 0.983 268 V HN 0.400 nan 8.190 nan 0.000 0.445 269 T N 4.903 119.364 114.554 -0.155 0.000 2.840 269 T HA 0.542 4.892 4.350 0.000 0.000 0.287 269 T C -1.068 173.508 174.700 -0.207 0.000 0.991 269 T CA -0.258 61.767 62.100 -0.125 0.000 0.964 269 T CB 0.617 69.431 68.868 -0.090 0.000 0.954 269 T HN 0.397 nan 8.240 nan 0.000 0.438 270 Y N 2.420 122.605 120.300 -0.191 0.000 2.328 270 Y HA 0.545 5.095 4.550 0.000 0.000 0.337 270 Y C 0.855 176.652 175.900 -0.171 0.000 1.008 270 Y CA -0.523 57.465 58.100 -0.186 0.000 1.129 270 Y CB 1.333 39.646 38.460 -0.246 0.000 1.185 270 Y HN 0.691 nan 8.280 nan 0.000 0.476 271 S N 0.516 116.219 115.700 0.005 0.000 2.546 271 S HA 0.632 5.102 4.470 0.000 0.000 0.274 271 S C 0.172 174.766 174.600 -0.010 0.000 1.121 271 S CA -0.628 57.560 58.200 -0.020 0.000 0.887 271 S CB 1.621 64.803 63.200 -0.030 0.000 1.094 271 S HN 1.406 nan 8.310 nan 0.000 0.474 272 G N 1.443 110.235 108.800 -0.014 0.000 2.323 272 G HA2 -0.169 3.791 3.960 0.000 0.000 0.292 272 G HA3 -0.169 3.791 3.960 0.000 0.000 0.292 272 G C -0.195 174.707 174.900 0.003 0.000 1.040 272 G CA 0.168 45.264 45.100 -0.007 0.000 0.942 272 G HN 0.818 nan 8.290 nan 0.000 0.506 273 I N 1.049 121.619 120.570 0.000 0.000 2.315 273 I HA 0.336 4.506 4.170 0.000 0.000 0.291 273 I C 0.723 176.837 176.117 -0.005 0.000 1.006 273 I CA -0.221 61.084 61.300 0.009 0.000 1.265 273 I CB 1.000 39.007 38.000 0.012 0.000 1.387 273 I HN 0.021 nan 8.210 nan 0.000 0.475 274 T N 7.615 122.173 114.554 0.006 0.000 2.795 274 T HA 0.642 4.992 4.350 0.000 0.000 0.282 274 T C 0.140 174.842 174.700 0.003 0.000 0.980 274 T CA -0.454 61.648 62.100 0.003 0.000 1.012 274 T CB 1.287 70.160 68.868 0.008 0.000 0.936 274 T HN 0.271 nan 8.240 nan 0.000 0.457 275 L N 2.310 123.531 121.223 -0.003 0.000 2.329 275 L HA 0.734 5.074 4.340 0.000 0.000 0.279 275 L C 0.213 177.085 176.870 0.003 0.000 1.014 275 L CA -0.772 54.067 54.840 -0.002 0.000 0.814 275 L CB 1.915 43.969 42.059 -0.009 0.000 1.257 275 L HN 0.559 nan 8.230 nan 0.000 0.424 276 S N 3.136 118.839 115.700 0.005 0.000 2.733 276 S HA 0.280 4.750 4.470 0.000 0.000 0.294 276 S C -0.131 174.471 174.600 0.004 0.000 1.149 276 S CA -0.577 57.626 58.200 0.005 0.000 1.034 276 S CB 0.532 63.737 63.200 0.007 0.000 1.015 276 S HN 0.820 nan 8.310 nan 0.000 0.486 277 N N 3.784 122.485 118.700 0.002 0.000 2.708 277 N HA -0.132 4.608 4.740 0.000 0.000 0.255 277 N C -0.631 174.877 175.510 -0.003 0.000 1.046 277 N CA 0.194 53.243 53.050 -0.002 0.000 0.715 277 N CB -0.665 37.822 38.487 -0.001 0.000 0.895 277 N HN 0.536 nan 8.380 nan 0.000 0.545 278 I N 1.291 121.859 120.570 -0.003 0.000 2.416 278 I HA 0.089 4.259 4.170 0.000 0.000 0.288 278 I C 1.774 177.877 176.117 -0.023 0.000 1.051 278 I CA 0.180 61.478 61.300 -0.004 0.000 1.375 278 I CB 0.753 38.756 38.000 0.006 0.000 1.407 278 I HN 0.321 nan 8.210 nan 0.000 0.516 279 A N 7.166 129.967 122.820 -0.032 0.000 1.930 279 A HA -0.048 4.272 4.320 0.000 0.000 0.215 279 A C 1.942 179.453 177.584 -0.120 0.000 1.176 279 A CA 1.129 53.130 52.037 -0.060 0.000 0.632 279 A CB 0.096 19.068 19.000 -0.046 0.000 0.819 279 A HN 0.758 nan 8.150 nan 0.000 0.445 280 K N -2.930 117.378 120.400 -0.152 0.000 2.309 280 K HA 0.276 4.596 4.320 0.000 0.000 0.210 280 K C -0.868 175.414 176.600 -0.529 0.000 1.114 280 K CA 0.356 56.430 56.287 -0.356 0.000 0.912 280 K CB 0.428 32.736 32.500 -0.321 0.000 1.198 280 K HN 0.356 nan 8.250 nan 0.000 0.471 281 Y N -0.315 119.983 120.300 -0.003 0.000 2.396 281 Y HA 0.266 4.816 4.550 -0.000 0.000 0.332 281 Y C 0.905 176.806 175.900 0.002 0.000 1.034 281 Y CA -0.941 57.171 58.100 0.020 0.000 1.057 281 Y CB 1.943 40.438 38.460 0.059 0.000 1.220 281 Y HN 0.150 nan 8.280 nan 0.000 0.440 282 G N 2.749 111.645 108.800 0.160 0.000 2.433 282 G HA2 -0.055 3.905 3.960 0.000 0.000 0.216 282 G HA3 -0.055 3.905 3.960 0.000 0.000 0.216 282 G C 0.261 175.179 174.900 0.029 0.000 1.186 282 G CA 0.776 45.917 45.100 0.069 0.000 0.779 282 G HN 0.503 nan 8.290 nan 0.000 0.543 283 I N -0.367 120.243 120.570 0.066 0.000 2.499 283 I HA 0.490 4.660 4.170 0.000 0.000 0.288 283 I C -1.365 174.773 176.117 0.036 0.000 1.048 283 I CA -0.781 60.506 61.300 -0.022 0.000 1.062 283 I CB 2.907 40.873 38.000 -0.056 0.000 1.238 283 I HN -0.076 nan 8.210 nan 0.000 0.426 284 V N 8.157 128.030 119.914 -0.068 0.000 2.569 284 V HA 0.612 4.732 4.120 0.000 0.000 0.301 284 V C -1.206 174.808 176.094 -0.135 0.000 1.044 284 V CA -0.212 61.988 62.300 -0.166 0.000 0.874 284 V CB 1.908 33.471 31.823 -0.433 0.000 1.002 284 V HN 0.586 nan 8.190 nan 0.000 0.424 285 I N 7.286 127.789 120.570 -0.112 0.000 2.468 285 I HA 0.586 4.756 4.170 0.000 0.000 0.284 285 I C -0.535 175.517 176.117 -0.108 0.000 1.038 285 I CA -0.230 61.042 61.300 -0.047 0.000 1.083 285 I CB 1.795 39.855 38.000 0.100 0.000 1.223 285 I HN 0.817 nan 8.210 nan 0.000 0.443 286 E N 5.230 125.392 120.200 -0.063 0.000 2.366 286 E HA 0.418 4.768 4.350 0.000 0.000 0.278 286 E C -1.325 175.307 176.600 0.053 0.000 0.923 286 E CA -0.895 55.465 56.400 -0.066 0.000 0.761 286 E CB 1.839 31.477 29.700 -0.103 0.000 1.231 286 E HN 0.478 nan 8.360 nan 0.000 0.443 287 Q N 1.247 121.067 119.800 0.033 0.000 2.206 287 Q HA 0.097 4.437 4.340 0.000 0.000 0.265 287 Q C -0.665 175.376 176.000 0.068 0.000 0.866 287 Q CA -0.026 55.812 55.803 0.059 0.000 1.073 287 Q CB 0.357 29.115 28.738 0.032 0.000 1.165 287 Q HN 0.549 nan 8.270 nan 0.000 0.465 288 D N -1.430 119.029 120.400 0.100 0.000 2.673 288 D HA -0.013 4.627 4.640 0.000 0.000 0.278 288 D C -0.643 175.671 176.300 0.023 0.000 1.393 288 D CA -0.469 53.559 54.000 0.046 0.000 0.805 288 D CB -0.318 40.481 40.800 -0.001 0.000 1.110 288 D HN -0.003 nan 8.370 nan 0.000 0.476 289 Y N 1.498 121.808 120.300 0.016 0.000 2.377 289 Y HA 0.345 4.895 4.550 0.001 0.000 0.330 289 Y C 0.704 176.617 175.900 0.021 0.000 1.108 289 Y CA 0.153 58.266 58.100 0.022 0.000 1.308 289 Y CB 1.017 39.489 38.460 0.020 0.000 1.216 289 Y HN -0.025 nan 8.280 nan 0.000 0.518 290 E N 4.184 124.426 120.200 0.070 0.000 2.281 290 E HA 0.127 4.477 4.350 0.000 0.000 0.266 290 E C -0.816 175.823 176.600 0.065 0.000 0.893 290 E CA -0.540 55.897 56.400 0.062 0.000 0.798 290 E CB 0.909 30.619 29.700 0.018 0.000 1.245 290 E HN 0.729 nan 8.360 nan 0.000 0.410 291 N N 3.398 122.151 118.700 0.087 0.000 2.740 291 N HA -0.236 4.504 4.740 0.000 0.000 0.248 291 N C 0.572 176.146 175.510 0.107 0.000 1.062 291 N CA 2.137 55.235 53.050 0.079 0.000 0.704 291 N CB -1.382 37.135 38.487 0.050 0.000 0.968 291 N HN 0.975 nan 8.380 nan 0.000 0.547 292 G N -2.444 106.467 108.800 0.184 0.000 2.189 292 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 292 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 292 G C -0.042 175.012 174.900 0.257 0.000 0.975 292 G CA 0.682 45.936 45.100 0.257 0.000 0.644 292 G HN 0.873 nan 8.290 nan 0.000 0.537 293 S N 0.863 116.594 115.700 0.052 0.000 2.536 293 S HA 0.659 5.129 4.470 0.000 0.000 0.287 293 S C -2.774 171.528 174.600 -0.498 0.000 1.101 293 S CA -1.071 57.026 58.200 -0.171 0.000 0.950 293 S CB 2.977 66.136 63.200 -0.067 0.000 1.056 293 S HN 0.098 nan 8.310 nan 0.000 0.481 294 P HA 0.115 nan 4.420 nan 0.000 0.268 294 P C 0.866 178.029 177.300 -0.229 0.000 1.204 294 P CA -0.082 62.681 63.100 -0.561 0.000 0.768 294 P CB 0.391 31.879 31.700 -0.352 0.000 0.842 295 T N -0.678 113.786 114.554 -0.149 0.000 3.051 295 T HA 0.205 4.555 4.350 0.000 0.000 0.255 295 T C 1.458 176.139 174.700 -0.031 0.000 1.085 295 T CA 0.827 62.886 62.100 -0.068 0.000 1.109 295 T CB -0.726 68.117 68.868 -0.041 0.000 0.921 295 T HN 0.582 nan 8.240 nan 0.000 0.488 296 G N 0.585 109.377 108.800 -0.013 0.000 2.217 296 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 296 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 296 G C 0.269 175.187 174.900 0.030 0.000 0.990 296 G CA 0.231 45.351 45.100 0.033 0.000 0.627 296 G HN 0.754 nan 8.290 nan 0.000 0.522 297 T N 4.161 118.721 114.554 0.009 0.000 2.842 297 T HA 0.581 4.931 4.350 0.000 0.000 0.308 297 T C -2.452 172.249 174.700 0.002 0.000 1.041 297 T CA -0.781 61.322 62.100 0.006 0.000 0.964 297 T CB 2.859 71.728 68.868 0.002 0.000 0.972 297 T HN 0.222 nan 8.240 nan 0.000 0.460 298 P HA 0.272 nan 4.420 nan 0.000 0.275 298 P C -0.180 177.120 177.300 -0.001 0.000 1.228 298 P CA -0.304 62.793 63.100 -0.004 0.000 0.786 298 P CB 0.741 32.427 31.700 -0.024 0.000 0.927 299 T N -1.370 113.189 114.554 0.008 0.000 2.949 299 T HA 0.359 4.709 4.350 0.000 0.000 0.287 299 T C 0.892 175.596 174.700 0.007 0.000 1.034 299 T CA -0.693 61.412 62.100 0.007 0.000 1.018 299 T CB 0.742 69.618 68.868 0.014 0.000 1.135 299 T HN 0.408 nan 8.240 nan 0.000 0.532 300 N N -0.829 117.874 118.700 0.004 0.000 2.203 300 N HA 0.191 4.931 4.740 0.000 0.000 0.207 300 N C 1.431 176.947 175.510 0.010 0.000 1.130 300 N CA 0.070 53.121 53.050 0.002 0.000 0.861 300 N CB -0.167 38.316 38.487 -0.007 0.000 1.005 300 N HN 0.805 nan 8.380 nan 0.000 0.507 301 G N -0.391 108.418 108.800 0.014 0.000 2.777 301 G HA2 0.130 4.090 3.960 0.000 0.000 0.211 301 G HA3 0.130 4.090 3.960 0.000 0.000 0.211 301 G C -0.076 174.836 174.900 0.021 0.000 1.149 301 G CA 0.101 45.211 45.100 0.015 0.000 0.785 301 G HN 0.187 nan 8.290 nan 0.000 0.536 302 V N 3.031 122.962 119.914 0.027 0.000 2.271 302 V HA 0.252 4.372 4.120 0.000 0.000 0.259 302 V C -2.205 173.916 176.094 0.047 0.000 1.030 302 V CA -1.835 60.484 62.300 0.033 0.000 0.957 302 V CB 0.974 32.817 31.823 0.033 0.000 1.186 302 V HN 0.055 nan 8.190 nan 0.000 0.471 303 P HA 0.198 nan 4.420 nan 0.000 0.268 303 P C -0.383 176.980 177.300 0.105 0.000 1.205 303 P CA 0.280 63.420 63.100 0.067 0.000 0.771 303 P CB 1.254 32.984 31.700 0.051 0.000 0.858 304 I N 3.136 123.811 120.570 0.175 0.000 2.330 304 I HA 0.249 4.419 4.170 0.000 0.000 0.286 304 I C 0.863 177.222 176.117 0.402 0.000 1.025 304 I CA -0.099 61.355 61.300 0.255 0.000 1.197 304 I CB 1.073 39.271 38.000 0.330 0.000 1.358 304 I HN 0.344 nan 8.210 nan 0.000 0.467 305 T N 0.956 115.667 114.554 0.262 0.000 2.916 305 T HA 0.648 4.998 4.350 0.000 0.000 0.292 305 T C 0.665 175.481 174.700 0.194 0.000 1.055 305 T CA -0.315 61.950 62.100 0.276 0.000 1.009 305 T CB 1.861 70.823 68.868 0.157 0.000 1.118 305 T HN 0.901 nan 8.240 nan 0.000 0.497 306 G N 0.574 109.506 108.800 0.220 0.000 2.323 306 G HA2 -0.158 3.802 3.960 0.000 0.000 0.292 306 G HA3 -0.158 3.802 3.960 0.000 0.000 0.292 306 G C -0.266 174.664 174.900 0.050 0.000 1.040 306 G CA 0.263 45.440 45.100 0.127 0.000 0.942 306 G HN 1.141 nan 8.290 nan 0.000 0.506 307 L N 1.274 122.486 121.223 -0.019 0.000 2.265 307 L HA 0.735 5.075 4.340 0.000 0.000 0.288 307 L C 0.300 177.133 176.870 -0.063 0.000 1.058 307 L CA -0.156 54.551 54.840 -0.221 0.000 0.809 307 L CB 1.399 42.986 42.059 -0.787 0.000 1.179 307 L HN 0.091 nan 8.230 nan 0.000 0.429 308 T N 6.310 120.833 114.554 -0.051 0.000 2.779 308 T HA 0.588 4.938 4.350 0.000 0.000 0.280 308 T C -0.633 173.977 174.700 -0.150 0.000 0.987 308 T CA -0.282 61.810 62.100 -0.014 0.000 0.966 308 T CB 0.982 69.852 68.868 0.004 0.000 0.933 308 T HN 0.307 nan 8.240 nan 0.000 0.442 309 L N 2.805 123.839 121.223 -0.315 0.000 2.313 309 L HA 0.690 5.030 4.340 0.000 0.000 0.283 309 L C 0.080 176.817 176.870 -0.222 0.000 1.013 309 L CA -0.106 54.453 54.840 -0.468 0.000 0.816 309 L CB 1.994 43.351 42.059 -1.170 0.000 1.236 309 L HN 0.628 nan 8.230 nan 0.000 0.419 310 S N 3.129 118.745 115.700 -0.140 0.000 2.619 310 S HA 0.528 4.998 4.470 0.000 0.000 0.280 310 S C -0.936 173.631 174.600 -0.056 0.000 1.150 310 S CA -0.710 57.453 58.200 -0.062 0.000 0.978 310 S CB 0.451 63.635 63.200 -0.027 0.000 1.041 310 S HN 0.555 nan 8.310 nan 0.000 0.485 311 K N 3.005 123.383 120.400 -0.037 0.000 3.653 311 K HA -0.116 4.204 4.320 0.000 0.000 0.275 311 K C -0.722 175.852 176.600 -0.044 0.000 0.962 311 K CA 0.578 56.849 56.287 -0.027 0.000 0.773 311 K CB -1.318 31.174 32.500 -0.013 0.000 1.463 311 K HN 0.494 nan 8.250 nan 0.000 0.450 312 I N 1.901 122.431 120.570 -0.067 0.000 2.354 312 I HA 0.226 4.396 4.170 0.000 0.000 0.286 312 I C 0.802 176.889 176.117 -0.050 0.000 1.007 312 I CA -0.128 61.122 61.300 -0.084 0.000 1.167 312 I CB 0.958 38.853 38.000 -0.174 0.000 1.320 312 I HN 0.368 nan 8.210 nan 0.000 0.458 313 T N 1.725 116.261 114.554 -0.030 0.000 2.903 313 T HA 0.936 5.286 4.350 0.000 0.000 0.299 313 T C -0.123 174.572 174.700 -0.008 0.000 1.093 313 T CA -0.353 61.740 62.100 -0.012 0.000 1.002 313 T CB 2.818 71.684 68.868 -0.004 0.000 1.127 313 T HN 1.086 nan 8.240 nan 0.000 0.488 314 G N 1.142 109.942 108.800 -0.000 0.000 2.278 314 G HA2 0.413 4.373 3.960 0.000 0.000 0.265 314 G HA3 0.413 4.373 3.960 0.000 0.000 0.265 314 G C -0.788 174.115 174.900 0.005 0.000 1.329 314 G CA -0.237 44.864 45.100 0.002 0.000 1.017 314 G HN 1.874 nan 8.290 nan 0.000 0.472 315 S N -1.044 114.659 115.700 0.005 0.000 2.472 315 S HA 0.792 5.262 4.470 0.000 0.000 0.303 315 S C -0.553 174.050 174.600 0.004 0.000 1.099 315 S CA -0.612 57.591 58.200 0.006 0.000 1.077 315 S CB 1.996 65.198 63.200 0.004 0.000 1.031 315 S HN 1.392 nan 8.310 nan 0.000 0.487 316 V N 2.367 122.284 119.914 0.005 0.000 2.513 316 V HA 0.746 4.866 4.120 0.000 0.000 0.299 316 V C 0.817 176.904 176.094 -0.010 0.000 1.035 316 V CA -0.772 61.528 62.300 -0.001 0.000 0.889 316 V CB 1.393 33.221 31.823 0.008 0.000 0.988 316 V HN 1.239 nan 8.190 nan 0.000 0.440 317 A N 3.402 126.209 122.820 -0.021 0.000 2.507 317 A HA 0.253 4.573 4.320 0.000 0.000 0.235 317 A C 1.616 179.182 177.584 -0.030 0.000 1.070 317 A CA 0.524 52.546 52.037 -0.026 0.000 0.768 317 A CB 0.005 18.984 19.000 -0.034 0.000 1.011 317 A HN 0.942 nan 8.150 nan 0.000 0.502 318 S N 0.552 116.237 115.700 -0.025 0.000 2.387 318 S HA -0.187 4.283 4.470 0.000 0.000 0.230 318 S C 2.017 176.595 174.600 -0.037 0.000 1.035 318 S CA 2.044 60.229 58.200 -0.025 0.000 1.014 318 S CB -0.331 62.857 63.200 -0.020 0.000 0.836 318 S HN 1.152 nan 8.310 nan 0.000 0.466 319 S N 0.513 116.184 115.700 -0.049 0.000 2.575 319 S HA 0.334 4.804 4.470 0.000 0.000 0.215 319 S C 0.883 175.423 174.600 -0.100 0.000 0.966 319 S CA -0.047 58.114 58.200 -0.065 0.000 0.911 319 S CB 0.052 63.216 63.200 -0.061 0.000 0.780 319 S HN 0.428 nan 8.310 nan 0.000 0.514 320 G N 0.414 109.154 108.800 -0.101 0.000 2.543 320 G HA2 0.541 4.501 3.960 0.000 0.000 0.290 320 G HA3 0.541 4.501 3.960 0.000 0.000 0.290 320 G C -0.961 173.863 174.900 -0.126 0.000 1.310 320 G CA -0.523 44.485 45.100 -0.153 0.000 1.025 320 G HN 0.265 nan 8.290 nan 0.000 0.502 321 T N 0.479 114.946 114.554 -0.144 0.000 2.824 321 T HA 0.249 4.599 4.350 0.000 0.000 0.282 321 T C 0.947 175.706 174.700 0.099 0.000 0.993 321 T CA -0.651 61.441 62.100 -0.013 0.000 0.967 321 T CB 1.745 70.620 68.868 0.012 0.000 0.960 321 T HN 0.396 nan 8.240 nan 0.000 0.441 322 N N 1.394 120.157 118.700 0.106 0.000 2.058 322 N HA -0.027 4.713 4.740 0.000 0.000 0.191 322 N C 0.342 175.963 175.510 0.184 0.000 1.037 322 N CA 1.021 54.143 53.050 0.119 0.000 0.848 322 N CB 0.117 38.661 38.487 0.095 0.000 1.021 322 N HN 0.373 nan 8.380 nan 0.000 0.422 323 V N 0.137 120.189 119.914 0.231 0.000 2.777 323 V HA 0.246 4.366 4.120 0.000 0.000 0.306 323 V C -1.658 174.629 176.094 0.320 0.000 1.112 323 V CA -0.935 61.522 62.300 0.263 0.000 0.917 323 V CB 2.328 34.308 31.823 0.262 0.000 1.018 323 V HN 0.142 nan 8.190 nan 0.000 0.426 324 Y N 5.725 126.079 120.300 0.091 0.000 2.327 324 Y HA 0.742 5.292 4.550 0.000 0.000 0.325 324 Y C -0.935 174.962 175.900 -0.005 0.000 0.999 324 Y CA -1.535 56.568 58.100 0.005 0.000 1.195 324 Y CB 1.543 39.904 38.460 -0.165 0.000 1.132 324 Y HN 0.595 nan 8.280 nan 0.000 0.455 325 I N 7.885 128.354 120.570 -0.169 0.000 2.382 325 I HA 0.316 4.486 4.170 0.000 0.000 0.285 325 I C -1.194 174.695 176.117 -0.381 0.000 1.007 325 I CA -0.811 60.367 61.300 -0.203 0.000 1.142 325 I CB 1.741 39.733 38.000 -0.013 0.000 1.289 325 I HN 0.498 nan 8.210 nan 0.000 0.453 326 L N 7.765 128.700 121.223 -0.479 0.000 2.445 326 L HA 0.493 4.833 4.340 0.000 0.000 0.252 326 L C -0.698 176.067 176.870 -0.175 0.000 1.105 326 L CA 0.106 54.722 54.840 -0.373 0.000 0.943 326 L CB 0.420 42.167 42.059 -0.521 0.000 1.277 326 L HN 0.613 nan 8.230 nan 0.000 0.465 327 c N 2.628 121.147 118.600 -0.135 0.000 2.370 327 c HA 0.850 5.420 4.570 0.000 0.000 0.354 327 c C 1.050 175.088 174.090 -0.086 0.000 1.218 327 c CA -0.687 55.585 56.329 -0.096 0.000 2.154 327 c CB 0.943 43.359 42.510 -0.157 0.000 2.391 327 c HN 0.853 nan 8.230 nan 0.000 0.540 328 A N 2.052 124.837 122.820 -0.058 0.000 2.332 328 A HA 0.493 4.813 4.320 0.000 0.000 0.258 328 A C 0.462 178.004 177.584 -0.069 0.000 1.087 328 A CA 0.046 52.053 52.037 -0.050 0.000 0.802 328 A CB 0.224 19.207 19.000 -0.028 0.000 1.042 328 A HN 0.917 nan 8.150 nan 0.000 0.489 329 S N 0.193 115.856 115.700 -0.062 0.000 2.544 329 S HA 0.388 4.858 4.470 0.000 0.000 0.290 329 S C 1.518 176.078 174.600 -0.066 0.000 1.276 329 S CA 1.157 59.314 58.200 -0.070 0.000 1.075 329 S CB -0.393 62.774 63.200 -0.055 0.000 0.849 329 S HN 2.418 nan 8.310 nan 0.000 0.494 330 G N 3.406 112.155 108.800 -0.085 0.000 2.212 330 G HA2 -0.280 3.680 3.960 0.000 0.000 0.266 330 G HA3 -0.280 3.680 3.960 0.000 0.000 0.266 330 G C 0.774 175.634 174.900 -0.067 0.000 0.978 330 G CA 0.324 45.380 45.100 -0.074 0.000 0.632 330 G HN 1.457 nan 8.290 nan 0.000 0.537 331 A N -1.103 121.677 122.820 -0.067 0.000 2.275 331 A HA 0.568 4.888 4.320 0.000 0.000 0.212 331 A C 0.897 178.472 177.584 -0.016 0.000 1.201 331 A CA 1.256 53.275 52.037 -0.029 0.000 0.843 331 A CB 0.074 19.065 19.000 -0.015 0.000 0.873 331 A HN 0.970 nan 8.150 nan 0.000 0.492 332 c N 0.435 118.970 118.600 -0.108 0.000 2.431 332 c HA 0.768 5.338 4.570 0.000 0.000 0.321 332 c C 0.015 173.899 174.090 -0.343 0.000 1.202 332 c CA -0.411 55.817 56.329 -0.169 0.000 1.398 332 c CB 0.800 43.054 42.510 -0.427 0.000 2.047 332 c HN 0.569 nan 8.230 nan 0.000 0.465 333 S N 1.522 117.110 115.700 -0.187 0.000 2.588 333 S HA 0.697 5.167 4.470 0.000 0.000 0.269 333 S C -0.750 173.901 174.600 0.084 0.000 1.157 333 S CA -0.592 57.515 58.200 -0.156 0.000 0.824 333 S CB 1.008 64.167 63.200 -0.067 0.000 1.126 333 S HN 1.236 nan 8.310 nan 0.000 0.464 334 N N 0.027 118.766 118.700 0.065 0.000 2.671 334 N HA -0.129 4.611 4.740 0.000 0.000 0.261 334 N C -1.556 174.196 175.510 0.403 0.000 1.053 334 N CA 0.831 53.985 53.050 0.174 0.000 0.732 334 N CB -1.378 37.191 38.487 0.137 0.000 0.887 334 N HN 0.600 nan 8.380 nan 0.000 0.546 335 W N 1.087 122.408 121.300 0.034 0.000 2.578 335 W HA 0.626 5.286 4.660 -0.000 0.000 0.353 335 W C 0.639 177.229 176.519 0.119 0.000 1.088 335 W CA -0.823 56.582 57.345 0.100 0.000 1.235 335 W CB 0.947 30.436 29.460 0.048 0.000 1.362 335 W HN 0.203 nan 8.180 nan 0.000 0.592 336 K N 2.022 122.697 120.400 0.458 0.000 2.637 336 K HA 0.317 4.637 4.320 0.000 0.000 0.248 336 K C -1.814 175.096 176.600 0.517 0.000 0.971 336 K CA -0.418 56.084 56.287 0.357 0.000 0.858 336 K CB 0.914 33.538 32.500 0.207 0.000 1.170 336 K HN 0.339 nan 8.250 nan 0.000 0.443 337 W N 2.115 123.473 121.300 0.096 0.000 2.587 337 W HA 0.455 5.115 4.660 -0.000 0.000 0.324 337 W C -0.291 176.257 176.519 0.048 0.000 1.040 337 W CA -0.528 56.855 57.345 0.063 0.000 1.222 337 W CB 1.858 31.367 29.460 0.082 0.000 1.381 337 W HN 0.567 nan 8.180 nan 0.000 0.483 338 S N -0.062 115.763 115.700 0.209 0.000 2.570 338 S HA 0.646 5.116 4.470 0.000 0.000 0.270 338 S C 0.209 174.854 174.600 0.074 0.000 1.149 338 S CA -0.390 57.890 58.200 0.132 0.000 0.837 338 S CB 1.559 64.818 63.200 0.097 0.000 1.124 338 S HN 1.561 nan 8.310 nan 0.000 0.465 339 G N 0.140 108.979 108.800 0.064 0.000 2.283 339 G HA2 -0.194 3.766 3.960 0.000 0.000 0.280 339 G HA3 -0.194 3.766 3.960 0.000 0.000 0.280 339 G C -0.064 174.851 174.900 0.025 0.000 1.029 339 G CA 0.194 45.316 45.100 0.037 0.000 0.840 339 G HN 1.357 nan 8.290 nan 0.000 0.505 340 V N 0.478 120.424 119.914 0.053 0.000 2.385 340 V HA 0.634 4.754 4.120 0.000 0.000 0.269 340 V C 0.630 176.758 176.094 0.056 0.000 1.043 340 V CA 0.567 62.890 62.300 0.039 0.000 0.906 340 V CB 1.678 33.555 31.823 0.091 0.000 0.995 340 V HN 0.515 nan 8.190 nan 0.000 0.467 341 S N 4.911 120.628 115.700 0.029 0.000 2.389 341 S HA 0.502 4.972 4.470 0.000 0.000 0.201 341 S C -0.911 173.704 174.600 0.026 0.000 1.422 341 S CA -0.373 57.848 58.200 0.035 0.000 1.216 341 S CB 0.661 63.877 63.200 0.027 0.000 1.130 341 S HN 0.425 nan 8.310 nan 0.000 0.465 342 V N 4.765 124.701 119.914 0.038 0.000 2.378 342 V HA 0.699 4.819 4.120 0.000 0.000 0.288 342 V C 0.324 176.443 176.094 0.041 0.000 1.016 342 V CA -0.354 61.965 62.300 0.032 0.000 0.840 342 V CB 1.306 33.148 31.823 0.033 0.000 0.994 342 V HN 0.881 nan 8.190 nan 0.000 0.431 343 T N 0.596 115.168 114.554 0.030 0.000 2.865 343 T HA 0.830 5.180 4.350 0.000 0.000 0.294 343 T C 0.616 175.328 174.700 0.019 0.000 1.119 343 T CA 0.143 62.260 62.100 0.028 0.000 1.007 343 T CB 2.114 70.997 68.868 0.025 0.000 1.225 343 T HN 1.469 nan 8.240 nan 0.000 0.515 344 G N -0.587 108.222 108.800 0.016 0.000 2.307 344 G HA2 0.111 4.071 3.960 0.000 0.000 0.210 344 G HA3 0.111 4.071 3.960 0.000 0.000 0.210 344 G C 0.524 175.425 174.900 0.002 0.000 1.005 344 G CA 0.193 45.298 45.100 0.007 0.000 0.634 344 G HN 1.332 nan 8.290 nan 0.000 0.496 345 G N 0.026 108.830 108.800 0.006 0.000 2.583 345 G HA2 0.598 4.558 3.960 0.000 0.000 0.280 345 G HA3 0.598 4.558 3.960 0.000 0.000 0.280 345 G C -0.003 174.898 174.900 0.002 0.000 1.376 345 G CA -0.362 44.735 45.100 -0.005 0.000 1.043 345 G HN 0.440 nan 8.290 nan 0.000 0.538 346 K N -0.198 120.198 120.400 -0.007 0.000 2.168 346 K HA 0.270 4.590 4.320 0.000 0.000 0.258 346 K C -0.077 176.539 176.600 0.026 0.000 1.010 346 K CA -0.310 55.977 56.287 0.000 0.000 0.929 346 K CB 1.111 33.600 32.500 -0.018 0.000 0.998 346 K HN 0.365 nan 8.250 nan 0.000 0.479 347 K N 1.322 121.740 120.400 0.031 0.000 2.227 347 K HA 0.075 4.395 4.320 0.000 0.000 0.280 347 K C -0.325 176.307 176.600 0.053 0.000 1.041 347 K CA -0.223 56.094 56.287 0.051 0.000 0.905 347 K CB 1.305 33.831 32.500 0.044 0.000 1.068 347 K HN 0.525 nan 8.250 nan 0.000 0.470 348 S N 2.141 117.894 115.700 0.088 0.000 2.560 348 S HA -0.021 4.449 4.470 0.000 0.000 0.284 348 S C 0.884 175.529 174.600 0.075 0.000 1.327 348 S CA 0.064 58.317 58.200 0.089 0.000 1.055 348 S CB 0.450 63.764 63.200 0.190 0.000 0.868 348 S HN 0.746 nan 8.310 nan 0.000 0.506 349 T N 1.413 115.997 114.554 0.050 0.000 3.134 349 T HA 0.383 4.733 4.350 0.000 0.000 0.260 349 T C 0.681 175.418 174.700 0.062 0.000 1.027 349 T CA -0.305 61.822 62.100 0.044 0.000 0.913 349 T CB -0.053 68.827 68.868 0.020 0.000 1.046 349 T HN 0.648 nan 8.240 nan 0.000 0.553 350 K N 0.152 120.619 120.400 0.112 0.000 2.402 350 K HA 0.304 4.624 4.320 0.000 0.000 0.204 350 K C -0.032 176.717 176.600 0.249 0.000 1.056 350 K CA -0.366 56.022 56.287 0.169 0.000 1.069 350 K CB 0.442 33.044 32.500 0.170 0.000 0.888 350 K HN 0.343 nan 8.250 nan 0.000 0.546 351 c N 2.543 121.265 118.600 0.202 0.000 2.679 351 c HA 0.196 4.766 4.570 0.000 0.000 0.417 351 c C 0.960 175.055 174.090 0.008 0.000 1.302 351 c CA -0.438 55.949 56.329 0.096 0.000 1.973 351 c CB -0.175 42.373 42.510 0.063 0.000 2.715 351 c HN 0.417 nan 8.230 nan 0.000 0.628 352 S N 2.264 117.928 115.700 -0.061 0.000 2.541 352 S HA 0.489 4.959 4.470 0.000 0.000 0.280 352 S C -0.459 174.061 174.600 -0.132 0.000 1.112 352 S CA -0.653 57.501 58.200 -0.077 0.000 0.925 352 S CB 0.971 64.138 63.200 -0.054 0.000 1.067 352 S HN 0.831 nan 8.310 nan 0.000 0.479 353 N N 0.673 119.290 118.700 -0.138 0.000 2.727 353 N HA -0.139 4.601 4.740 0.000 0.000 0.249 353 N C -0.616 174.718 175.510 -0.294 0.000 1.048 353 N CA 0.759 53.697 53.050 -0.186 0.000 0.714 353 N CB -1.348 37.043 38.487 -0.160 0.000 0.959 353 N HN 0.811 nan 8.380 nan 0.000 0.544 354 I N 1.205 121.594 120.570 -0.303 0.000 2.598 354 I HA 0.036 4.206 4.170 0.000 0.000 0.284 354 I C -1.427 174.407 176.117 -0.472 0.000 1.140 354 I CA -1.197 59.835 61.300 -0.446 0.000 1.420 354 I CB 0.139 37.936 38.000 -0.339 0.000 1.387 354 I HN -0.142 nan 8.210 nan 0.000 0.553 355 P HA -0.055 nan 4.420 nan 0.000 0.261 355 P C -0.231 176.873 177.300 -0.326 0.000 1.183 355 P CA 0.203 62.987 63.100 -0.527 0.000 0.761 355 P CB 0.432 31.686 31.700 -0.743 0.000 0.785 356 S N 2.908 118.474 115.700 -0.222 0.000 2.549 356 S HA 0.374 4.844 4.470 0.000 0.000 0.283 356 S C 1.560 176.093 174.600 -0.111 0.000 1.320 356 S CA 0.817 58.927 58.200 -0.150 0.000 1.058 356 S CB -0.686 62.446 63.200 -0.113 0.000 0.882 356 S HN 0.882 nan 8.310 nan 0.000 0.498 357 G N 2.855 111.604 108.800 -0.086 0.000 2.184 357 G HA2 -0.327 3.634 3.960 0.000 0.000 0.264 357 G HA3 -0.327 3.634 3.960 0.000 0.000 0.264 357 G C 0.983 175.867 174.900 -0.028 0.000 0.975 357 G CA 1.070 46.142 45.100 -0.046 0.000 0.642 357 G HN 1.421 nan 8.290 nan 0.000 0.536 358 S N -0.663 115.003 115.700 -0.057 0.000 2.461 358 S HA 0.356 4.826 4.470 0.000 0.000 0.228 358 S C 2.476 177.093 174.600 0.029 0.000 1.005 358 S CA 1.601 59.797 58.200 -0.007 0.000 0.942 358 S CB -0.022 63.140 63.200 -0.063 0.000 0.776 358 S HN 2.404 nan 8.310 nan 0.000 0.514 359 G N 0.929 109.720 108.800 -0.015 0.000 2.199 359 G HA2 -0.132 3.828 3.960 0.000 0.000 0.254 359 G HA3 -0.132 3.828 3.960 0.000 0.000 0.254 359 G C 0.262 175.165 174.900 0.004 0.000 0.982 359 G CA 0.023 45.148 45.100 0.042 0.000 0.632 359 G HN 1.349 nan 8.290 nan 0.000 0.529 360 A N -0.000 122.652 122.820 -0.279 0.000 2.440 360 A HA 0.914 5.234 4.320 0.000 0.000 0.251 360 A C 0.586 177.948 177.584 -0.370 0.000 1.089 360 A CA 1.227 52.822 52.037 -0.735 0.000 0.779 360 A CB 0.748 18.818 19.000 -1.550 0.000 1.022 360 A HN 2.255 nan 8.150 nan 0.000 0.492 361 A N 1.444 124.138 122.820 -0.211 0.000 2.589 361 A HA 0.578 4.898 4.320 0.000 0.000 0.296 361 A C -0.329 177.279 177.584 0.040 0.000 1.062 361 A CA -0.467 51.532 52.037 -0.064 0.000 0.686 361 A CB 0.438 19.440 19.000 0.004 0.000 1.282 361 A HN 1.037 nan 8.150 nan 0.000 0.404 362 c N 0.000 118.625 118.600 0.042 0.000 2.653 362 c HA 0.000 4.570 4.570 0.000 0.000 0.325 362 c CA 0.000 56.391 56.329 0.104 0.000 1.963 362 c CB 0.000 42.573 42.510 0.104 0.000 2.134 362 c HN 0.000 nan 8.230 nan 0.000 0.568