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 2ocp_1_G DATA FIRST_RESID 37 DATA SEQUENCE GPRRLSIEGN IAVGKSTFVK LLTKTYPEWH VATEPVATWQ NIQXXXXXXX DATA SEQUENCE XXXXXLGNLL DMMYREPARW SYTFQTFSFL SRLKVQLEPF PEKLLQARKP DATA SEQUENCE VQIFERSVYS DRYIFAKNLF ENGSLSDIEW HIYQDWHSFL LWEFASRITL DATA SEQUENCE HGFIYLQASP QVCLKRLYQR AREEEKGIEL AYLEQLHGQH EAWLIHKTTK DATA SEQUENCE LHFEALMNIP VLVLDVNDDF SEEVTKQEDL MREVNTFVKN L 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G C 0.000 174.770 174.900 -0.217 0.000 0.946 37 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 38 P HA 0.287 nan 4.420 nan 0.000 0.267 38 P C -0.133 177.038 177.300 -0.215 0.000 1.201 38 P CA -0.167 62.684 63.100 -0.415 0.000 0.775 38 P CB 0.497 31.737 31.700 -0.767 0.000 0.854 39 R N 2.616 122.981 120.500 -0.225 0.000 2.234 39 R HA 0.294 4.634 4.340 -0.000 0.000 0.324 39 R C 0.161 176.504 176.300 0.071 0.000 1.054 39 R CA -0.098 55.932 56.100 -0.116 0.000 0.912 39 R CB 0.361 30.483 30.300 -0.296 0.000 1.030 39 R HN 0.319 nan 8.270 nan 0.000 0.455 40 R N 4.091 124.842 120.500 0.418 0.000 2.346 40 R HA 0.498 4.838 4.340 -0.000 0.000 0.311 40 R C -0.635 175.742 176.300 0.128 0.000 0.983 40 R CA -0.717 55.511 56.100 0.214 0.000 0.880 40 R CB 0.939 31.367 30.300 0.214 0.000 1.100 40 R HN 0.378 nan 8.270 nan 0.000 0.453 41 L N 0.667 121.983 121.223 0.156 0.000 2.434 41 L HA 0.420 4.760 4.340 -0.000 0.000 0.260 41 L C -0.277 176.765 176.870 0.285 0.000 0.983 41 L CA -0.582 54.335 54.840 0.129 0.000 0.820 41 L CB 2.394 44.506 42.059 0.088 0.000 1.361 41 L HN 0.720 nan 8.230 nan 0.000 0.410 42 S N 1.123 117.003 115.700 0.300 0.000 2.513 42 S HA 0.773 5.243 4.470 -0.000 0.000 0.299 42 S C -0.667 174.203 174.600 0.450 0.000 1.087 42 S CA -0.733 57.737 58.200 0.450 0.000 1.012 42 S CB 1.323 64.844 63.200 0.536 0.000 1.044 42 S HN 0.443 nan 8.310 nan 0.000 0.485 43 I N 2.901 123.708 120.570 0.394 0.000 2.352 43 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 43 I C 0.105 176.427 176.117 0.342 0.000 1.036 43 I CA -0.180 61.316 61.300 0.327 0.000 1.336 43 I CB 0.694 38.886 38.000 0.320 0.000 1.407 43 I HN 0.598 nan 8.210 nan 0.000 0.497 44 E N 4.713 125.093 120.200 0.299 0.000 2.256 44 E HA 0.830 5.180 4.350 -0.000 0.000 0.267 44 E C -0.176 176.620 176.600 0.325 0.000 0.892 44 E CA -0.651 55.946 56.400 0.327 0.000 0.775 44 E CB 2.593 32.398 29.700 0.175 0.000 1.207 44 E HN 0.812 nan 8.360 nan 0.000 0.420 45 G N 1.385 110.374 108.800 0.316 0.000 2.322 45 G HA2 0.067 4.027 3.960 -0.000 0.000 0.295 45 G HA3 0.067 4.027 3.960 -0.000 0.000 0.295 45 G C -0.968 173.809 174.900 -0.205 0.000 1.369 45 G CA -0.814 44.291 45.100 0.009 0.000 0.821 45 G HN 0.310 nan 8.290 nan 0.000 0.536 46 N N -0.731 117.820 118.700 -0.248 0.000 2.379 46 N HA 0.384 5.124 4.740 -0.000 0.000 0.260 46 N C 0.672 176.247 175.510 0.107 0.000 1.254 46 N CA -0.527 52.475 53.050 -0.080 0.000 0.958 46 N CB 0.729 39.193 38.487 -0.039 0.000 1.208 46 N HN 0.436 nan 8.380 nan 0.000 0.532 47 I N 1.544 122.211 120.570 0.160 0.000 2.775 47 I HA -0.109 4.060 4.170 -0.000 0.000 0.290 47 I C 1.437 177.626 176.117 0.120 0.000 1.203 47 I CA 0.569 61.990 61.300 0.202 0.000 1.433 47 I CB 0.282 38.416 38.000 0.225 0.000 1.354 47 I HN 0.729 nan 8.210 nan 0.000 0.579 48 A N 4.214 127.108 122.820 0.124 0.000 3.420 48 A HA -0.217 4.102 4.320 -0.000 0.000 0.269 48 A C 1.662 179.286 177.584 0.067 0.000 1.122 48 A CA 1.264 53.348 52.037 0.078 0.000 1.023 48 A CB -2.005 17.010 19.000 0.024 0.000 1.099 48 A HN 0.725 nan 8.150 nan 0.000 0.860 49 V N -0.855 119.107 119.914 0.079 0.000 2.660 49 V HA 0.201 4.321 4.120 -0.000 0.000 0.257 49 V C 1.789 177.946 176.094 0.105 0.000 1.088 49 V CA 3.184 65.524 62.300 0.067 0.000 1.106 49 V CB -0.272 31.582 31.823 0.052 0.000 0.686 49 V HN 2.553 nan 8.190 nan 0.000 0.481 50 G N -0.606 108.278 108.800 0.139 0.000 2.189 50 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.113 50 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.113 50 G C 0.547 175.638 174.900 0.318 0.000 1.038 50 G CA 0.488 45.703 45.100 0.191 0.000 0.704 50 G HN 0.518 nan 8.290 nan 0.000 0.490 51 K N 0.539 121.095 120.400 0.261 0.000 1.991 51 K HA -0.063 4.257 4.320 -0.000 0.000 0.212 51 K C 2.564 179.357 176.600 0.323 0.000 1.049 51 K CA 2.164 58.632 56.287 0.301 0.000 0.932 51 K CB -0.354 32.303 32.500 0.261 0.000 0.717 51 K HN 0.239 nan 8.250 nan 0.000 0.441 52 S N 0.123 115.966 115.700 0.239 0.000 2.402 52 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 52 S C 1.837 176.557 174.600 0.200 0.000 1.030 52 S CA 1.831 60.145 58.200 0.190 0.000 1.003 52 S CB -0.429 62.854 63.200 0.138 0.000 0.813 52 S HN 0.492 nan 8.310 nan 0.000 0.477 53 T N 1.358 116.060 114.554 0.247 0.000 2.701 53 T HA -0.017 4.332 4.350 -0.000 0.000 0.263 53 T C 1.428 176.352 174.700 0.372 0.000 1.040 53 T CA 1.052 63.314 62.100 0.271 0.000 1.147 53 T CB -0.456 68.559 68.868 0.245 0.000 0.865 53 T HN 0.447 nan 8.240 nan 0.000 0.426 54 F N 1.762 121.919 119.950 0.345 0.000 2.202 54 F HA -0.119 4.407 4.527 -0.000 0.000 0.301 54 F C 2.069 177.945 175.800 0.127 0.000 1.082 54 F CA 0.637 58.745 58.000 0.180 0.000 1.313 54 F CB -0.415 38.642 39.000 0.095 0.000 1.024 54 F HN -0.086 nan 8.300 nan 0.000 0.495 55 V N 0.433 120.425 119.914 0.131 0.000 2.379 55 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 55 V C 2.341 178.422 176.094 -0.021 0.000 1.044 55 V CA 1.968 64.288 62.300 0.034 0.000 1.036 55 V CB -0.538 31.364 31.823 0.132 0.000 0.664 55 V HN 0.232 nan 8.190 nan 0.000 0.453 56 K N -0.152 120.266 120.400 0.030 0.000 2.074 56 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 56 K C 2.165 178.747 176.600 -0.029 0.000 1.048 56 K CA 1.577 57.875 56.287 0.017 0.000 0.926 56 K CB -0.363 32.166 32.500 0.048 0.000 0.713 56 K HN 0.341 nan 8.250 nan 0.000 0.444 57 L N 1.189 122.376 121.223 -0.060 0.000 2.046 57 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 57 L C 2.239 179.000 176.870 -0.182 0.000 1.077 57 L CA 1.137 55.907 54.840 -0.116 0.000 0.747 57 L CB -0.137 41.835 42.059 -0.145 0.000 0.896 57 L HN 0.247 nan 8.230 nan 0.000 0.432 58 L N -0.939 120.125 121.223 -0.265 0.000 1.994 58 L HA -0.255 4.084 4.340 -0.000 0.000 0.208 58 L C 2.538 179.386 176.870 -0.037 0.000 1.071 58 L CA 1.993 56.741 54.840 -0.155 0.000 0.745 58 L CB -0.840 41.139 42.059 -0.134 0.000 0.892 58 L HN 0.286 nan 8.230 nan 0.000 0.431 59 T N -0.529 114.013 114.554 -0.020 0.000 2.653 59 T HA -0.328 4.022 4.350 -0.000 0.000 0.268 59 T C 1.869 176.545 174.700 -0.039 0.000 1.035 59 T CA 2.020 64.123 62.100 0.006 0.000 1.154 59 T CB -0.213 68.660 68.868 0.009 0.000 0.862 59 T HN 0.260 nan 8.240 nan 0.000 0.441 60 K N 0.162 120.521 120.400 -0.069 0.000 2.057 60 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 60 K C 2.263 178.756 176.600 -0.178 0.000 1.049 60 K CA 1.572 57.801 56.287 -0.098 0.000 0.931 60 K CB -0.155 32.296 32.500 -0.083 0.000 0.714 60 K HN 0.285 nan 8.250 nan 0.000 0.440 61 T N -0.545 113.860 114.554 -0.249 0.000 2.896 61 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 61 T C -0.088 174.116 174.700 -0.827 0.000 1.050 61 T CA 0.937 62.726 62.100 -0.518 0.000 1.140 61 T CB -0.061 68.458 68.868 -0.582 0.000 0.877 61 T HN 0.171 nan 8.240 nan 0.000 0.457 62 Y N 0.309 120.345 120.300 -0.441 0.000 2.748 62 Y HA 0.364 4.914 4.550 -0.001 0.000 0.359 62 Y C -2.257 173.465 175.900 -0.297 0.000 1.030 62 Y CA -2.814 54.916 58.100 -0.616 0.000 1.169 62 Y CB 1.131 38.635 38.460 -1.593 0.000 1.127 62 Y HN 0.054 nan 8.280 nan 0.000 0.644 63 P HA -0.148 nan 4.420 nan 0.000 0.219 63 P C 0.895 178.263 177.300 0.113 0.000 1.146 63 P CA 1.489 64.604 63.100 0.026 0.000 0.808 63 P CB 0.495 32.185 31.700 -0.016 0.000 0.779 64 E N -1.867 118.419 120.200 0.144 0.000 2.110 64 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 64 E C 0.251 177.053 176.600 0.337 0.000 0.988 64 E CA 0.556 57.081 56.400 0.208 0.000 0.804 64 E CB -0.663 29.172 29.700 0.225 0.000 0.745 64 E HN 0.265 nan 8.360 nan 0.000 0.458 65 W N 1.707 123.050 121.300 0.070 0.000 2.293 65 W HA -0.011 4.648 4.660 -0.001 0.000 0.342 65 W C 0.786 177.351 176.519 0.076 0.000 1.274 65 W CA 0.247 57.623 57.345 0.051 0.000 1.290 65 W CB -0.154 29.329 29.460 0.039 0.000 1.176 65 W HN 0.134 nan 8.180 nan 0.000 0.570 66 H N 2.347 121.472 119.070 0.092 0.000 2.504 66 H HA 0.462 5.018 4.556 -0.000 0.000 0.322 66 H C -1.194 174.103 175.328 -0.052 0.000 1.055 66 H CA -0.583 55.471 56.048 0.011 0.000 1.231 66 H CB 1.168 30.907 29.762 -0.037 0.000 1.417 66 H HN 0.109 nan 8.280 nan 0.000 0.472 67 V N 5.026 124.696 119.914 -0.407 0.000 2.334 67 V HA 0.292 4.412 4.120 -0.000 0.000 0.281 67 V C 0.262 176.016 176.094 -0.565 0.000 1.016 67 V CA -0.667 61.392 62.300 -0.401 0.000 0.832 67 V CB 0.801 32.557 31.823 -0.110 0.000 0.999 67 V HN 0.900 nan 8.190 nan 0.000 0.439 68 A N 3.808 126.234 122.820 -0.656 0.000 2.395 68 A HA 0.455 4.774 4.320 -0.000 0.000 0.286 68 A C 0.709 178.211 177.584 -0.137 0.000 1.193 68 A CA 0.153 51.945 52.037 -0.408 0.000 0.852 68 A CB 0.175 18.925 19.000 -0.417 0.000 1.118 68 A HN 0.819 nan 8.150 nan 0.000 0.524 69 T N 1.429 115.932 114.554 -0.084 0.000 2.937 69 T HA 0.131 4.481 4.350 -0.000 0.000 0.316 69 T C 0.165 174.855 174.700 -0.016 0.000 1.079 69 T CA 0.360 62.439 62.100 -0.036 0.000 1.131 69 T CB 0.156 68.998 68.868 -0.043 0.000 1.000 69 T HN 0.709 nan 8.240 nan 0.000 0.549 70 E N 4.437 124.626 120.200 -0.018 0.000 2.081 70 E HA 0.381 4.731 4.350 -0.000 0.000 0.276 70 E C -1.944 174.483 176.600 -0.288 0.000 0.950 70 E CA -2.404 53.965 56.400 -0.051 0.000 0.776 70 E CB 1.266 31.008 29.700 0.071 0.000 1.094 70 E HN 0.397 nan 8.360 nan 0.000 0.402 71 P HA -0.193 nan 4.420 nan 0.000 0.255 71 P C 0.546 176.962 177.300 -1.473 0.000 1.234 71 P CA 0.489 63.073 63.100 -0.861 0.000 0.755 71 P CB -0.044 31.209 31.700 -0.745 0.000 0.969 72 V N -0.515 118.758 119.914 -1.068 0.000 2.453 72 V HA -0.301 3.818 4.120 -0.000 0.000 0.252 72 V C 2.299 178.263 176.094 -0.217 0.000 1.068 72 V CA 2.240 64.203 62.300 -0.561 0.000 1.070 72 V CB -1.439 30.341 31.823 -0.073 0.000 0.664 72 V HN 0.267 nan 8.190 nan 0.000 0.461 73 A N -0.321 122.369 122.820 -0.216 0.000 2.123 73 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 73 A C 2.155 179.694 177.584 -0.075 0.000 1.152 73 A CA 1.481 53.468 52.037 -0.083 0.000 0.728 73 A CB -0.494 18.466 19.000 -0.066 0.000 0.814 73 A HN 0.516 nan 8.150 nan 0.000 0.464 74 T N -1.854 112.589 114.554 -0.186 0.000 3.107 74 T HA -0.010 4.340 4.350 -0.000 0.000 0.249 74 T C 1.042 175.814 174.700 0.120 0.000 1.096 74 T CA 0.066 62.126 62.100 -0.066 0.000 1.012 74 T CB -0.187 68.628 68.868 -0.090 0.000 0.977 74 T HN 0.709 nan 8.240 nan 0.000 0.527 75 W N 1.509 122.884 121.300 0.125 0.000 2.808 75 W HA 0.293 4.953 4.660 -0.000 0.000 0.266 75 W C 1.865 178.422 176.519 0.064 0.000 1.247 75 W CA -0.474 56.939 57.345 0.114 0.000 1.440 75 W CB -0.497 29.110 29.460 0.244 0.000 1.040 75 W HN 0.370 nan 8.180 nan 0.000 0.606 76 Q N -0.108 119.850 119.800 0.264 0.000 2.331 76 Q HA -0.021 4.319 4.340 -0.000 0.000 0.203 76 Q C 0.489 176.533 176.000 0.074 0.000 0.944 76 Q CA 0.748 56.645 55.803 0.158 0.000 0.892 76 Q CB 0.123 28.941 28.738 0.135 0.000 0.983 76 Q HN -0.100 nan 8.270 nan 0.000 0.482 77 N N 0.224 118.956 118.700 0.054 0.000 2.558 77 N HA 0.120 4.860 4.740 -0.000 0.000 0.285 77 N C 0.047 175.551 175.510 -0.011 0.000 1.112 77 N CA -0.093 52.962 53.050 0.008 0.000 0.857 77 N CB 1.103 39.594 38.487 0.008 0.000 1.376 77 N HN -0.064 nan 8.380 nan 0.000 0.526 78 I N 1.641 122.173 120.570 -0.063 0.000 2.617 78 I HA -0.041 4.129 4.170 -0.000 0.000 0.256 78 I C 0.799 176.876 176.117 -0.067 0.000 1.167 78 I CA 0.996 62.224 61.300 -0.120 0.000 1.469 78 I CB -1.038 36.820 38.000 -0.236 0.000 1.098 78 I HN 0.609 nan 8.210 nan 0.000 0.436 93 G N 1.561 110.314 108.800 -0.078 0.000 2.351 93 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.472 93 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.472 93 G C -2.039 172.802 174.900 -0.099 0.000 1.570 93 G CA -0.834 44.202 45.100 -0.106 0.000 0.921 93 G HN 0.538 nan 8.290 nan 0.000 0.674 94 N N 1.781 120.430 118.700 -0.084 0.000 2.558 94 N HA 0.237 4.977 4.740 -0.000 0.000 0.233 94 N C 1.467 176.937 175.510 -0.067 0.000 1.038 94 N CA -0.639 52.391 53.050 -0.034 0.000 0.934 94 N CB 1.191 39.682 38.487 0.006 0.000 1.175 94 N HN 0.500 nan 8.380 nan 0.000 0.512 95 L N 3.077 124.269 121.223 -0.051 0.000 2.056 95 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 95 L C 1.906 178.832 176.870 0.092 0.000 1.078 95 L CA 0.830 55.644 54.840 -0.042 0.000 0.749 95 L CB -0.064 41.964 42.059 -0.052 0.000 0.901 95 L HN 0.467 nan 8.230 nan 0.000 0.433 96 L N 0.294 121.638 121.223 0.202 0.000 2.013 96 L HA -0.307 4.033 4.340 -0.000 0.000 0.212 96 L C 2.104 178.947 176.870 -0.045 0.000 1.073 96 L CA 2.265 57.135 54.840 0.050 0.000 0.753 96 L CB -0.806 41.406 42.059 0.256 0.000 0.890 96 L HN 0.289 nan 8.230 nan 0.000 0.432 97 D N -0.928 119.509 120.400 0.063 0.000 2.097 97 D HA -0.236 4.403 4.640 -0.000 0.000 0.195 97 D C 2.193 178.515 176.300 0.037 0.000 0.989 97 D CA 1.912 55.967 54.000 0.090 0.000 0.827 97 D CB -0.109 40.725 40.800 0.057 0.000 0.966 97 D HN 0.400 nan 8.370 nan 0.000 0.456 98 M N -0.414 119.156 119.600 -0.050 0.000 2.082 98 M HA -0.224 4.256 4.480 -0.000 0.000 0.258 98 M C 2.402 178.739 176.300 0.061 0.000 1.069 98 M CA 1.945 57.201 55.300 -0.073 0.000 1.102 98 M CB -0.467 31.878 32.600 -0.425 0.000 1.336 98 M HN 0.209 nan 8.290 nan 0.000 0.404 99 M N -0.891 118.675 119.600 -0.057 0.000 2.159 99 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 99 M C 1.695 177.890 176.300 -0.174 0.000 1.063 99 M CA 1.924 57.138 55.300 -0.142 0.000 1.110 99 M CB -0.984 31.254 32.600 -0.603 0.000 1.374 99 M HN 0.149 nan 8.290 nan 0.000 0.411 100 Y N 0.213 120.441 120.300 -0.120 0.000 2.286 100 Y HA 0.057 4.606 4.550 -0.000 0.000 0.293 100 Y C 2.559 178.417 175.900 -0.069 0.000 1.124 100 Y CA 0.822 58.845 58.100 -0.129 0.000 1.178 100 Y CB -0.037 38.347 38.460 -0.127 0.000 1.010 100 Y HN 0.219 nan 8.280 nan 0.000 0.536 101 R N 0.215 120.801 120.500 0.144 0.000 2.093 101 R HA -0.050 4.289 4.340 -0.000 0.000 0.224 101 R C 0.150 176.511 176.300 0.101 0.000 1.101 101 R CA 1.092 57.253 56.100 0.102 0.000 0.979 101 R CB 0.022 30.377 30.300 0.092 0.000 0.877 101 R HN 0.288 nan 8.270 nan 0.000 0.441 102 E N 0.103 120.391 120.200 0.146 0.000 3.651 102 E HA 0.118 4.467 4.350 -0.000 0.000 0.220 102 E C -2.049 174.613 176.600 0.104 0.000 1.222 102 E CA -1.401 55.079 56.400 0.133 0.000 1.114 102 E CB 1.485 31.308 29.700 0.205 0.000 1.278 102 E HN 0.081 nan 8.360 nan 0.000 0.412 103 P HA -0.259 nan 4.420 nan 0.000 0.216 103 P C 1.176 178.478 177.300 0.003 0.000 1.153 103 P CA 1.250 64.358 63.100 0.013 0.000 0.858 103 P CB 0.343 32.034 31.700 -0.016 0.000 0.789 104 A N -0.629 122.181 122.820 -0.017 0.000 2.121 104 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 104 A C 2.353 179.877 177.584 -0.099 0.000 1.154 104 A CA 1.403 53.417 52.037 -0.040 0.000 0.679 104 A CB -0.855 18.121 19.000 -0.040 0.000 0.795 104 A HN 0.095 nan 8.150 nan 0.000 0.458 105 R N -2.269 118.133 120.500 -0.163 0.000 2.195 105 R HA 0.117 4.456 4.340 -0.000 0.000 0.197 105 R C 0.745 176.621 176.300 -0.707 0.000 0.990 105 R CA 0.813 56.644 56.100 -0.449 0.000 1.048 105 R CB -0.315 29.658 30.300 -0.545 0.000 0.997 105 R HN 0.567 nan 8.270 nan 0.000 0.502 106 W N -0.336 120.991 121.300 0.045 0.000 2.870 106 W HA 0.400 5.059 4.660 -0.000 0.000 0.358 106 W C 1.577 178.140 176.519 0.074 0.000 1.043 106 W CA -0.268 57.113 57.345 0.060 0.000 1.692 106 W CB 0.597 30.075 29.460 0.030 0.000 1.100 106 W HN -0.074 nan 8.180 nan 0.000 0.557 107 S N 0.558 116.365 115.700 0.178 0.000 2.353 107 S HA -0.306 4.164 4.470 -0.000 0.000 0.222 107 S C 1.517 176.236 174.600 0.200 0.000 1.035 107 S CA 1.746 60.029 58.200 0.138 0.000 1.025 107 S CB -0.787 62.458 63.200 0.075 0.000 0.902 107 S HN 0.412 nan 8.310 nan 0.000 0.440 108 Y N 2.515 122.875 120.300 0.101 0.000 2.097 108 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 108 Y C 2.648 178.652 175.900 0.174 0.000 1.152 108 Y CA 2.049 60.222 58.100 0.122 0.000 1.136 108 Y CB -1.165 37.360 38.460 0.108 0.000 0.975 108 Y HN 0.178 nan 8.280 nan 0.000 0.498 109 T N 0.977 115.652 114.554 0.201 0.000 2.699 109 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 109 T C 1.593 176.343 174.700 0.083 0.000 1.036 109 T CA 1.801 63.996 62.100 0.159 0.000 1.147 109 T CB -0.892 68.264 68.868 0.480 0.000 0.862 109 T HN 0.455 nan 8.240 nan 0.000 0.446 110 F N 1.688 121.651 119.950 0.022 0.000 2.069 110 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 110 F C 2.616 178.343 175.800 -0.122 0.000 1.113 110 F CA 1.453 59.407 58.000 -0.078 0.000 1.214 110 F CB -0.369 38.541 39.000 -0.150 0.000 0.978 110 F HN -0.012 nan 8.300 nan 0.000 0.474 111 Q N 0.045 119.864 119.800 0.032 0.000 2.135 111 Q HA -0.186 4.153 4.340 -0.000 0.000 0.204 111 Q C 2.462 178.449 176.000 -0.022 0.000 0.981 111 Q CA 2.488 58.267 55.803 -0.039 0.000 0.856 111 Q CB -1.028 27.631 28.738 -0.133 0.000 0.902 111 Q HN 0.606 nan 8.270 nan 0.000 0.425 112 T N -2.558 111.908 114.554 -0.148 0.000 2.867 112 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 112 T C 1.645 176.284 174.700 -0.102 0.000 1.057 112 T CA 1.002 63.013 62.100 -0.148 0.000 1.136 112 T CB -0.454 68.209 68.868 -0.342 0.000 0.874 112 T HN 0.238 nan 8.240 nan 0.000 0.466 113 F N 2.771 122.546 119.950 -0.292 0.000 2.234 113 F HA 0.105 4.632 4.527 -0.000 0.000 0.296 113 F C 2.625 178.255 175.800 -0.284 0.000 1.089 113 F CA 1.065 58.888 58.000 -0.295 0.000 1.343 113 F CB -0.297 38.485 39.000 -0.365 0.000 1.040 113 F HN 0.338 nan 8.300 nan 0.000 0.498 114 S N -0.132 115.287 115.700 -0.468 0.000 2.395 114 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 114 S C 2.074 176.596 174.600 -0.131 0.000 1.027 114 S CA 0.796 58.751 58.200 -0.408 0.000 0.965 114 S CB -1.442 61.392 63.200 -0.611 0.000 0.812 114 S HN 0.384 nan 8.310 nan 0.000 0.482 115 F N 2.767 122.608 119.950 -0.183 0.000 2.102 115 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 115 F C 1.894 177.593 175.800 -0.169 0.000 1.105 115 F CA 1.007 58.955 58.000 -0.087 0.000 1.239 115 F CB -0.930 38.077 39.000 0.012 0.000 0.991 115 F HN 0.284 nan 8.300 nan 0.000 0.474 116 L N -0.051 120.884 121.223 -0.481 0.000 2.012 116 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 116 L C 2.675 179.246 176.870 -0.498 0.000 1.073 116 L CA 2.364 56.851 54.840 -0.588 0.000 0.748 116 L CB -1.432 40.365 42.059 -0.436 0.000 0.891 116 L HN 0.313 nan 8.230 nan 0.000 0.431 117 S N -0.654 114.768 115.700 -0.463 0.000 2.353 117 S HA -0.241 4.228 4.470 -0.000 0.000 0.222 117 S C 2.206 176.676 174.600 -0.216 0.000 1.035 117 S CA 1.611 59.603 58.200 -0.347 0.000 1.025 117 S CB -0.284 62.726 63.200 -0.316 0.000 0.902 117 S HN 0.552 nan 8.310 nan 0.000 0.440 118 R N 0.015 120.425 120.500 -0.151 0.000 2.120 118 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 118 R C 2.301 178.468 176.300 -0.223 0.000 1.123 118 R CA 1.436 57.482 56.100 -0.089 0.000 0.975 118 R CB -0.473 29.843 30.300 0.027 0.000 0.866 118 R HN 0.403 nan 8.270 nan 0.000 0.446 119 L N 1.292 122.278 121.223 -0.394 0.000 2.056 119 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 119 L C 1.758 178.380 176.870 -0.413 0.000 1.078 119 L CA 1.814 56.361 54.840 -0.488 0.000 0.749 119 L CB -0.250 41.353 42.059 -0.759 0.000 0.901 119 L HN -0.055 nan 8.230 nan 0.000 0.433 120 K N -1.066 119.116 120.400 -0.362 0.000 1.991 120 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 120 K C 2.085 178.569 176.600 -0.194 0.000 1.049 120 K CA 1.893 58.009 56.287 -0.285 0.000 0.932 120 K CB -0.717 31.643 32.500 -0.234 0.000 0.717 120 K HN 0.289 nan 8.250 nan 0.000 0.441 121 V N 1.227 121.072 119.914 -0.115 0.000 2.392 121 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 121 V C 2.013 178.166 176.094 0.099 0.000 1.059 121 V CA 1.819 64.136 62.300 0.029 0.000 1.051 121 V CB -0.218 31.681 31.823 0.127 0.000 0.658 121 V HN 0.369 nan 8.190 nan 0.000 0.455 122 Q N -1.136 118.600 119.800 -0.107 0.000 2.378 122 Q HA 0.048 4.387 4.340 -0.000 0.000 0.205 122 Q C 1.891 177.780 176.000 -0.186 0.000 0.954 122 Q CA 0.963 56.622 55.803 -0.240 0.000 0.901 122 Q CB 0.077 28.526 28.738 -0.482 0.000 0.981 122 Q HN 0.628 nan 8.270 nan 0.000 0.483 123 L N -0.188 120.893 121.223 -0.236 0.000 2.477 123 L HA 0.128 4.468 4.340 -0.000 0.000 0.220 123 L C 0.407 177.143 176.870 -0.224 0.000 1.106 123 L CA -0.036 54.632 54.840 -0.287 0.000 0.851 123 L CB 0.101 41.893 42.059 -0.445 0.000 0.994 123 L HN 0.138 nan 8.230 nan 0.000 0.462 124 E N 1.003 121.113 120.200 -0.149 0.000 2.438 124 E HA 0.031 4.381 4.350 -0.000 0.000 0.261 124 E C -2.094 174.390 176.600 -0.194 0.000 1.103 124 E CA -1.350 54.975 56.400 -0.125 0.000 0.959 124 E CB 0.199 29.873 29.700 -0.042 0.000 0.958 124 E HN 0.013 nan 8.360 nan 0.000 0.447 125 P HA 0.084 nan 4.420 nan 0.000 0.281 125 P C -0.860 176.312 177.300 -0.213 0.000 1.249 125 P CA -0.198 62.722 63.100 -0.300 0.000 0.810 125 P CB 0.423 32.016 31.700 -0.177 0.000 1.008 126 F N 1.474 121.405 119.950 -0.031 0.000 2.563 126 F HA 0.153 4.679 4.527 -0.001 0.000 0.363 126 F C -1.331 174.392 175.800 -0.128 0.000 1.123 126 F CA -1.422 56.534 58.000 -0.072 0.000 1.307 126 F CB -0.579 38.394 39.000 -0.046 0.000 1.115 126 F HN 0.207 nan 8.300 nan 0.000 0.592 127 P HA 0.070 nan 4.420 nan 0.000 0.273 127 P C -0.040 177.234 177.300 -0.044 0.000 1.250 127 P CA -0.165 62.861 63.100 -0.123 0.000 0.793 127 P CB 0.673 32.175 31.700 -0.329 0.000 1.011 128 E N 0.042 120.218 120.200 -0.040 0.000 2.150 128 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 128 E C 1.695 178.282 176.600 -0.022 0.000 0.985 128 E CA 1.117 57.507 56.400 -0.017 0.000 0.814 128 E CB -0.387 29.304 29.700 -0.015 0.000 0.752 128 E HN 0.413 nan 8.360 nan 0.000 0.466 129 K N 0.775 121.153 120.400 -0.035 0.000 1.971 129 K HA -0.208 4.112 4.320 -0.000 0.000 0.221 129 K C 2.023 178.611 176.600 -0.021 0.000 1.050 129 K CA 1.394 57.669 56.287 -0.020 0.000 0.967 129 K CB -0.420 32.071 32.500 -0.015 0.000 0.733 129 K HN 0.102 nan 8.250 nan 0.000 0.445 130 L N 1.827 123.023 121.223 -0.045 0.000 2.103 130 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 130 L C 2.121 178.948 176.870 -0.072 0.000 1.080 130 L CA 1.566 56.370 54.840 -0.060 0.000 0.764 130 L CB -0.447 41.551 42.059 -0.102 0.000 0.890 130 L HN 0.351 nan 8.230 nan 0.000 0.435 131 L N -1.245 119.954 121.223 -0.041 0.000 1.990 131 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 131 L C 1.178 178.031 176.870 -0.029 0.000 1.072 131 L CA 1.321 56.145 54.840 -0.026 0.000 0.755 131 L CB -0.515 41.547 42.059 0.006 0.000 0.889 131 L HN 0.349 nan 8.230 nan 0.000 0.432 132 Q N 0.043 119.833 119.800 -0.017 0.000 2.963 132 Q HA 0.534 4.874 4.340 -0.000 0.000 0.262 132 Q C -0.594 175.404 176.000 -0.004 0.000 1.318 132 Q CA -0.313 55.484 55.803 -0.010 0.000 1.089 132 Q CB 0.819 29.555 28.738 -0.004 0.000 1.424 132 Q HN 0.366 nan 8.270 nan 0.000 0.560 133 A N 0.474 123.287 122.820 -0.010 0.000 2.539 133 A HA 0.476 4.796 4.320 -0.000 0.000 0.296 133 A C 0.036 177.617 177.584 -0.005 0.000 1.073 133 A CA -0.760 51.281 52.037 0.006 0.000 0.700 133 A CB 1.459 20.474 19.000 0.025 0.000 1.296 133 A HN 0.577 nan 8.150 nan 0.000 0.405 134 R N 0.214 120.719 120.500 0.008 0.000 2.073 134 R HA 0.049 4.388 4.340 -0.000 0.000 0.229 134 R C -0.151 176.141 176.300 -0.013 0.000 1.120 134 R CA 1.593 57.692 56.100 -0.002 0.000 0.967 134 R CB -0.048 30.257 30.300 0.009 0.000 0.862 134 R HN 0.565 nan 8.270 nan 0.000 0.436 135 K N 1.115 121.519 120.400 0.008 0.000 2.592 135 K HA 0.319 4.639 4.320 -0.000 0.000 0.212 135 K C -2.602 173.988 176.600 -0.017 0.000 1.013 135 K CA -1.849 54.431 56.287 -0.012 0.000 1.034 135 K CB 2.167 34.684 32.500 0.029 0.000 1.292 135 K HN 0.074 nan 8.250 nan 0.000 0.521 136 P HA 0.173 nan 4.420 nan 0.000 0.276 136 P C -0.809 176.324 177.300 -0.278 0.000 1.230 136 P CA -0.501 62.512 63.100 -0.145 0.000 0.776 136 P CB 1.088 32.670 31.700 -0.196 0.000 0.888 137 V N 3.311 122.991 119.914 -0.391 0.000 2.638 137 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 137 V C -0.345 175.472 176.094 -0.462 0.000 1.052 137 V CA -0.519 61.379 62.300 -0.669 0.000 0.885 137 V CB 1.831 32.661 31.823 -1.655 0.000 0.999 137 V HN 0.484 nan 8.190 nan 0.000 0.424 138 Q N 4.166 123.771 119.800 -0.325 0.000 2.331 138 Q HA 0.604 4.944 4.340 -0.000 0.000 0.267 138 Q C -1.615 174.214 176.000 -0.284 0.000 1.006 138 Q CA -0.622 55.049 55.803 -0.220 0.000 0.818 138 Q CB 1.699 30.405 28.738 -0.054 0.000 1.276 138 Q HN 0.592 nan 8.270 nan 0.000 0.450 139 I N 4.502 124.860 120.570 -0.353 0.000 2.404 139 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 139 I C -0.774 175.146 176.117 -0.329 0.000 0.992 139 I CA -0.507 60.672 61.300 -0.200 0.000 1.149 139 I CB 1.038 39.017 38.000 -0.035 0.000 1.315 139 I HN 0.635 nan 8.210 nan 0.000 0.446 140 F N 3.465 123.463 119.950 0.080 0.000 2.469 140 F HA 0.363 4.890 4.527 -0.001 0.000 0.332 140 F C 0.819 176.717 175.800 0.165 0.000 1.103 140 F CA -0.751 57.310 58.000 0.101 0.000 0.979 140 F CB 1.372 40.445 39.000 0.122 0.000 1.137 140 F HN 0.350 nan 8.300 nan 0.000 0.463 141 E N 4.304 124.701 120.200 0.328 0.000 2.052 141 E HA 0.338 4.688 4.350 -0.000 0.000 0.283 141 E C -0.320 176.491 176.600 0.352 0.000 1.071 141 E CA -0.316 56.266 56.400 0.304 0.000 0.851 141 E CB 0.527 30.363 29.700 0.227 0.000 1.066 141 E HN 0.501 nan 8.360 nan 0.000 0.396 142 R N 0.393 121.129 120.500 0.392 0.000 3.725 142 R HA -0.171 4.169 4.340 -0.000 0.000 0.547 142 R C -0.445 176.094 176.300 0.397 0.000 0.243 142 R CA 0.961 57.313 56.100 0.422 0.000 1.697 142 R CB -0.882 29.670 30.300 0.421 0.000 1.020 142 R HN 0.738 nan 8.270 nan 0.000 0.560 143 S N -1.347 114.596 115.700 0.404 0.000 2.806 143 S HA 0.468 4.938 4.470 -0.000 0.000 0.306 143 S C 0.494 175.228 174.600 0.222 0.000 1.167 143 S CA -0.535 57.848 58.200 0.306 0.000 0.847 143 S CB 1.967 65.460 63.200 0.489 0.000 1.216 143 S HN 0.359 nan 8.310 nan 0.000 0.532 144 V N 0.536 120.477 119.914 0.045 0.000 2.626 144 V HA -0.076 4.044 4.120 -0.000 0.000 0.252 144 V C 1.557 177.680 176.094 0.049 0.000 1.067 144 V CA 1.652 63.961 62.300 0.014 0.000 1.081 144 V CB -1.123 30.548 31.823 -0.254 0.000 0.686 144 V HN 0.830 nan 8.190 nan 0.000 0.468 145 Y N 0.341 120.776 120.300 0.226 0.000 2.286 145 Y HA -0.122 4.427 4.550 -0.001 0.000 0.293 145 Y C 2.743 178.623 175.900 -0.034 0.000 1.124 145 Y CA 1.213 59.405 58.100 0.154 0.000 1.178 145 Y CB -0.389 38.230 38.460 0.266 0.000 1.010 145 Y HN 0.381 nan 8.280 nan 0.000 0.536 146 S N -0.634 115.212 115.700 0.245 0.000 2.428 146 S HA -0.198 4.271 4.470 -0.000 0.000 0.230 146 S C 1.736 176.455 174.600 0.197 0.000 1.014 146 S CA 1.042 59.333 58.200 0.153 0.000 0.957 146 S CB -0.369 63.076 63.200 0.407 0.000 0.784 146 S HN 0.493 nan 8.310 nan 0.000 0.499 147 D N 1.861 122.394 120.400 0.223 0.000 2.123 147 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 147 D C 2.145 178.493 176.300 0.080 0.000 0.992 147 D CA 1.230 55.360 54.000 0.217 0.000 0.833 147 D CB -0.049 40.913 40.800 0.269 0.000 0.954 147 D HN 0.512 nan 8.370 nan 0.000 0.455 148 R N -1.111 119.304 120.500 -0.142 0.000 2.064 148 R HA -0.074 4.265 4.340 -0.000 0.000 0.221 148 R C 2.296 178.357 176.300 -0.399 0.000 1.136 148 R CA 0.624 56.491 56.100 -0.389 0.000 0.980 148 R CB -0.338 29.288 30.300 -1.123 0.000 0.876 148 R HN 0.191 nan 8.270 nan 0.000 0.437 149 Y N 0.034 120.213 120.300 -0.202 0.000 2.561 149 Y HA -0.012 4.538 4.550 -0.001 0.000 0.291 149 Y C 1.795 177.512 175.900 -0.305 0.000 1.141 149 Y CA -0.060 57.852 58.100 -0.314 0.000 1.303 149 Y CB 0.359 38.374 38.460 -0.741 0.000 1.015 149 Y HN 0.136 nan 8.280 nan 0.000 0.547 150 I N -2.096 118.374 120.570 -0.166 0.000 3.341 150 I HA -0.054 4.116 4.170 -0.000 0.000 0.243 150 I C 1.601 177.504 176.117 -0.357 0.000 1.094 150 I CA 0.817 61.916 61.300 -0.336 0.000 1.507 150 I CB -1.142 36.572 38.000 -0.477 0.000 1.441 150 I HN 0.051 nan 8.210 nan 0.000 0.465 151 F N 1.620 121.517 119.950 -0.088 0.000 2.074 151 F HA 0.077 4.603 4.527 -0.000 0.000 0.290 151 F C 2.718 178.424 175.800 -0.156 0.000 1.118 151 F CA 1.332 59.281 58.000 -0.085 0.000 1.199 151 F CB -1.261 37.724 39.000 -0.025 0.000 1.012 151 F HN 0.004 nan 8.300 nan 0.000 0.472 152 A N 0.507 123.313 122.820 -0.024 0.000 1.869 152 A HA -0.326 3.993 4.320 -0.000 0.000 0.218 152 A C 2.223 179.580 177.584 -0.378 0.000 1.203 152 A CA 2.443 54.323 52.037 -0.262 0.000 0.638 152 A CB -1.112 17.545 19.000 -0.572 0.000 0.831 152 A HN 0.377 nan 8.150 nan 0.000 0.450 153 K N -0.568 119.644 120.400 -0.313 0.000 2.015 153 K HA -0.305 4.014 4.320 -0.000 0.000 0.216 153 K C 2.037 178.433 176.600 -0.341 0.000 1.052 153 K CA 2.211 58.239 56.287 -0.430 0.000 0.937 153 K CB -0.350 32.121 32.500 -0.049 0.000 0.719 153 K HN 0.491 nan 8.250 nan 0.000 0.446 154 N N 0.454 119.028 118.700 -0.211 0.000 2.104 154 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 154 N C 1.782 177.208 175.510 -0.140 0.000 1.024 154 N CA 1.367 54.316 53.050 -0.169 0.000 0.853 154 N CB -0.171 38.203 38.487 -0.189 0.000 1.008 154 N HN 0.244 nan 8.380 nan 0.000 0.424 155 L N -0.818 120.340 121.223 -0.108 0.000 2.187 155 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 155 L C 1.970 178.771 176.870 -0.116 0.000 1.100 155 L CA 0.864 55.673 54.840 -0.051 0.000 0.765 155 L CB -0.454 41.597 42.059 -0.013 0.000 0.904 155 L HN 0.252 nan 8.230 nan 0.000 0.437 156 F N 1.033 120.717 119.950 -0.443 0.000 2.118 156 F HA -0.135 4.392 4.527 -0.000 0.000 0.293 156 F C 2.374 177.966 175.800 -0.347 0.000 1.102 156 F CA 1.375 59.059 58.000 -0.527 0.000 1.247 156 F CB -0.267 37.993 39.000 -1.233 0.000 1.017 156 F HN 0.021 nan 8.300 nan 0.000 0.475 157 E N 0.268 120.156 120.200 -0.520 0.000 2.160 157 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 157 E C 1.289 177.685 176.600 -0.340 0.000 0.991 157 E CA 1.450 57.567 56.400 -0.471 0.000 0.810 157 E CB -0.789 28.779 29.700 -0.219 0.000 0.742 157 E HN 0.756 nan 8.360 nan 0.000 0.466 158 N N -0.797 117.768 118.700 -0.225 0.000 2.314 158 N HA 0.053 4.793 4.740 -0.000 0.000 0.200 158 N C 1.049 176.480 175.510 -0.131 0.000 1.135 158 N CA 0.397 53.371 53.050 -0.127 0.000 0.835 158 N CB 0.748 39.225 38.487 -0.016 0.000 0.989 158 N HN 0.131 nan 8.380 nan 0.000 0.478 159 G N 0.041 108.711 108.800 -0.216 0.000 2.179 159 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 159 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 159 G C 0.845 175.698 174.900 -0.079 0.000 0.977 159 G CA 0.412 45.415 45.100 -0.162 0.000 0.641 159 G HN 0.401 nan 8.290 nan 0.000 0.533 160 S N -0.616 115.052 115.700 -0.052 0.000 2.461 160 S HA 0.300 4.770 4.470 -0.000 0.000 0.228 160 S C 0.966 175.580 174.600 0.023 0.000 1.005 160 S CA 0.488 58.682 58.200 -0.010 0.000 0.942 160 S CB 0.165 63.369 63.200 0.007 0.000 0.776 160 S HN 0.480 nan 8.310 nan 0.000 0.514 161 L N 2.153 123.405 121.223 0.048 0.000 2.322 161 L HA 0.402 4.741 4.340 -0.000 0.000 0.281 161 L C 0.401 177.397 176.870 0.209 0.000 1.014 161 L CA -0.666 54.261 54.840 0.145 0.000 0.815 161 L CB 1.841 44.017 42.059 0.194 0.000 1.247 161 L HN 0.159 nan 8.230 nan 0.000 0.421 162 S N 0.526 116.329 115.700 0.173 0.000 2.634 162 S HA 0.146 4.616 4.470 -0.000 0.000 0.261 162 S C 0.631 175.415 174.600 0.307 0.000 1.271 162 S CA -0.730 57.577 58.200 0.178 0.000 0.985 162 S CB 1.031 64.276 63.200 0.074 0.000 0.968 162 S HN 0.625 nan 8.310 nan 0.000 0.568 163 D N 0.296 120.868 120.400 0.288 0.000 2.144 163 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 163 D C 1.945 178.355 176.300 0.183 0.000 0.984 163 D CA 1.066 55.247 54.000 0.302 0.000 0.834 163 D CB -0.144 40.790 40.800 0.223 0.000 0.955 163 D HN 0.384 nan 8.370 nan 0.000 0.465 164 I N 1.806 122.432 120.570 0.093 0.000 2.179 164 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 164 I C 2.318 178.455 176.117 0.034 0.000 1.088 164 I CA 1.200 62.514 61.300 0.024 0.000 1.357 164 I CB -1.096 36.880 38.000 -0.040 0.000 1.051 164 I HN 0.050 nan 8.210 nan 0.000 0.409 165 E N -0.308 119.893 120.200 0.000 0.000 2.077 165 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 165 E C 2.138 178.901 176.600 0.272 0.000 0.989 165 E CA 1.351 57.697 56.400 -0.090 0.000 0.800 165 E CB -0.323 29.347 29.700 -0.049 0.000 0.746 165 E HN 0.625 nan 8.360 nan 0.000 0.452 166 W N 1.559 122.888 121.300 0.049 0.000 2.358 166 W HA -0.217 4.442 4.660 -0.000 0.000 0.303 166 W C 2.295 178.815 176.519 0.002 0.000 1.208 166 W CA 1.248 58.568 57.345 -0.042 0.000 1.274 166 W CB -0.117 29.073 29.460 -0.451 0.000 1.138 166 W HN 0.218 nan 8.180 nan 0.000 0.515 167 H N 0.923 119.945 119.070 -0.080 0.000 2.321 167 H HA -0.185 4.371 4.556 -0.000 0.000 0.300 167 H C 2.159 177.420 175.328 -0.112 0.000 1.087 167 H CA 2.520 58.441 56.048 -0.212 0.000 1.319 167 H CB -0.511 29.172 29.762 -0.131 0.000 1.379 167 H HN 0.191 nan 8.280 nan 0.000 0.501 168 I N 0.016 120.694 120.570 0.181 0.000 2.179 168 I HA -0.310 3.859 4.170 -0.000 0.000 0.242 168 I C 2.567 178.879 176.117 0.325 0.000 1.088 168 I CA 1.443 62.882 61.300 0.231 0.000 1.357 168 I CB -0.641 37.517 38.000 0.262 0.000 1.051 168 I HN 0.209 nan 8.210 nan 0.000 0.409 169 Y N 1.934 122.422 120.300 0.312 0.000 2.081 169 Y HA -0.356 4.194 4.550 -0.000 0.000 0.280 169 Y C 2.709 178.593 175.900 -0.027 0.000 1.163 169 Y CA 1.905 60.161 58.100 0.260 0.000 1.135 169 Y CB -0.406 38.221 38.460 0.279 0.000 0.970 169 Y HN 0.176 nan 8.280 nan 0.000 0.498 170 Q N -0.373 119.263 119.800 -0.272 0.000 2.096 170 Q HA -0.248 4.091 4.340 -0.000 0.000 0.204 170 Q C 1.899 177.660 176.000 -0.398 0.000 0.982 170 Q CA 1.861 57.332 55.803 -0.552 0.000 0.850 170 Q CB -0.390 27.812 28.738 -0.892 0.000 0.901 170 Q HN 0.569 nan 8.270 nan 0.000 0.422 171 D N -0.228 119.946 120.400 -0.377 0.000 2.106 171 D HA -0.190 4.450 4.640 -0.000 0.000 0.191 171 D C 1.377 177.581 176.300 -0.160 0.000 0.997 171 D CA 1.326 55.129 54.000 -0.328 0.000 0.834 171 D CB -0.085 40.497 40.800 -0.364 0.000 0.956 171 D HN 0.258 nan 8.370 nan 0.000 0.448 172 W N 0.323 121.538 121.300 -0.142 0.000 2.332 172 W HA -0.190 4.470 4.660 -0.001 0.000 0.321 172 W C 2.702 179.227 176.519 0.010 0.000 1.219 172 W CA 1.695 59.038 57.345 -0.003 0.000 1.277 172 W CB -0.744 28.707 29.460 -0.015 0.000 1.161 172 W HN 0.187 nan 8.180 nan 0.000 0.476 173 H N -0.232 118.740 119.070 -0.163 0.000 2.265 173 H HA -0.200 4.356 4.556 -0.000 0.000 0.293 173 H C 2.173 177.530 175.328 0.049 0.000 1.089 173 H CA 2.518 58.314 56.048 -0.419 0.000 1.244 173 H CB -0.455 28.762 29.762 -0.910 0.000 1.355 173 H HN 0.010 nan 8.280 nan 0.000 0.485 174 S N 0.299 116.081 115.700 0.136 0.000 2.382 174 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 174 S C 1.908 176.637 174.600 0.215 0.000 1.027 174 S CA 1.196 59.507 58.200 0.184 0.000 0.991 174 S CB -0.578 62.564 63.200 -0.097 0.000 0.823 174 S HN 0.408 nan 8.310 nan 0.000 0.469 175 F N 2.556 122.511 119.950 0.008 0.000 2.051 175 F HA -0.055 4.471 4.527 -0.000 0.000 0.296 175 F C 1.845 177.734 175.800 0.149 0.000 1.122 175 F CA 1.347 59.356 58.000 0.016 0.000 1.201 175 F CB -0.651 38.276 39.000 -0.122 0.000 0.978 175 F HN 0.073 nan 8.300 nan 0.000 0.472 176 L N -0.027 121.225 121.223 0.049 0.000 2.083 176 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 176 L C 2.508 179.396 176.870 0.029 0.000 1.083 176 L CA 1.028 55.837 54.840 -0.051 0.000 0.752 176 L CB -0.839 41.444 42.059 0.373 0.000 0.899 176 L HN 0.260 nan 8.230 nan 0.000 0.433 177 L N -1.684 119.610 121.223 0.119 0.000 2.275 177 L HA -0.213 4.126 4.340 -0.000 0.000 0.215 177 L C 2.335 179.312 176.870 0.178 0.000 1.119 177 L CA 1.199 56.089 54.840 0.084 0.000 0.790 177 L CB -0.470 41.523 42.059 -0.109 0.000 0.919 177 L HN 0.473 nan 8.230 nan 0.000 0.443 178 W N 1.150 122.446 121.300 -0.007 0.000 2.443 178 W HA -0.088 4.572 4.660 0.000 0.000 0.296 178 W C 2.453 178.853 176.519 -0.198 0.000 1.202 178 W CA 0.816 58.137 57.345 -0.040 0.000 1.312 178 W CB 0.184 29.610 29.460 -0.057 0.000 1.120 178 W HN -0.037 nan 8.180 nan 0.000 0.536 179 E N -0.037 119.961 120.200 -0.337 0.000 2.077 179 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 179 E C 1.749 177.933 176.600 -0.694 0.000 0.989 179 E CA 1.451 57.415 56.400 -0.728 0.000 0.800 179 E CB -0.925 28.166 29.700 -1.014 0.000 0.746 179 E HN 0.409 nan 8.360 nan 0.000 0.452 180 F N 0.364 120.173 119.950 -0.236 0.000 2.732 180 F HA 0.229 4.755 4.527 -0.001 0.000 0.303 180 F C 2.040 177.732 175.800 -0.181 0.000 1.110 180 F CA -0.116 57.763 58.000 -0.201 0.000 1.355 180 F CB -0.089 38.802 39.000 -0.181 0.000 1.081 180 F HN -0.062 nan 8.300 nan 0.000 0.565 181 A N 0.952 123.733 122.820 -0.065 0.000 1.906 181 A HA -0.403 3.917 4.320 -0.000 0.000 0.222 181 A C 2.389 179.958 177.584 -0.026 0.000 1.282 181 A CA 2.848 54.861 52.037 -0.040 0.000 0.675 181 A CB -1.441 17.488 19.000 -0.117 0.000 0.838 181 A HN 0.447 nan 8.150 nan 0.000 0.469 182 S N -1.329 114.334 115.700 -0.061 0.000 2.537 182 S HA -0.061 4.409 4.470 -0.000 0.000 0.240 182 S C 1.605 176.193 174.600 -0.020 0.000 0.981 182 S CA 1.254 59.431 58.200 -0.038 0.000 0.948 182 S CB -0.258 62.908 63.200 -0.057 0.000 0.759 182 S HN 0.634 nan 8.310 nan 0.000 0.531 183 R N 0.243 120.732 120.500 -0.018 0.000 2.373 183 R HA 0.390 4.730 4.340 -0.000 0.000 0.221 183 R C 1.559 177.810 176.300 -0.082 0.000 0.893 183 R CA 0.594 56.664 56.100 -0.050 0.000 1.049 183 R CB 0.127 30.385 30.300 -0.070 0.000 1.119 183 R HN 0.673 nan 8.270 nan 0.000 0.535 184 I N -0.501 120.024 120.570 -0.076 0.000 3.928 184 I HA 0.172 4.342 4.170 -0.000 0.000 0.335 184 I C 0.378 176.448 176.117 -0.078 0.000 1.325 184 I CA -0.384 60.838 61.300 -0.130 0.000 1.107 184 I CB -0.027 37.866 38.000 -0.178 0.000 1.014 184 I HN -0.195 nan 8.210 nan 0.000 0.400 185 T N 1.432 115.960 114.554 -0.043 0.000 2.923 185 T HA 0.284 4.634 4.350 -0.000 0.000 0.304 185 T C -0.237 174.355 174.700 -0.180 0.000 1.044 185 T CA 0.131 62.189 62.100 -0.071 0.000 1.141 185 T CB 0.978 69.789 68.868 -0.096 0.000 1.023 185 T HN 0.286 nan 8.240 nan 0.000 0.533 186 L N 2.377 123.470 121.223 -0.216 0.000 2.370 186 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 186 L C 0.932 177.540 176.870 -0.437 0.000 1.002 186 L CA -1.222 53.434 54.840 -0.307 0.000 0.818 186 L CB 2.082 44.009 42.059 -0.220 0.000 1.325 186 L HN 0.771 nan 8.230 nan 0.000 0.418 187 H N 0.936 119.927 119.070 -0.130 0.000 2.654 187 H HA 0.357 4.913 4.556 -0.000 0.000 0.264 187 H C 0.554 175.768 175.328 -0.190 0.000 0.954 187 H CA 0.519 56.479 56.048 -0.147 0.000 1.199 187 H CB 1.552 31.230 29.762 -0.140 0.000 1.446 187 H HN 0.699 nan 8.280 nan 0.000 0.516 188 G N -0.123 108.581 108.800 -0.160 0.000 2.519 188 G HA2 0.395 4.354 3.960 -0.000 0.000 0.292 188 G HA3 0.395 4.354 3.960 -0.000 0.000 0.292 188 G C -1.846 172.947 174.900 -0.178 0.000 1.507 188 G CA -0.849 44.199 45.100 -0.088 0.000 0.806 188 G HN 0.013 nan 8.290 nan 0.000 0.523 189 F N 0.174 120.251 119.950 0.211 0.000 2.469 189 F HA 0.613 5.140 4.527 -0.000 0.000 0.332 189 F C 0.530 176.354 175.800 0.041 0.000 1.103 189 F CA -0.788 57.272 58.000 0.099 0.000 0.979 189 F CB 2.354 41.305 39.000 -0.081 0.000 1.137 189 F HN 0.124 nan 8.300 nan 0.000 0.463 190 I N 4.157 124.881 120.570 0.257 0.000 2.330 190 I HA 0.098 4.267 4.170 -0.000 0.000 0.286 190 I C -1.114 175.047 176.117 0.074 0.000 1.025 190 I CA -0.794 60.544 61.300 0.064 0.000 1.197 190 I CB 0.687 38.748 38.000 0.102 0.000 1.358 190 I HN 0.486 nan 8.210 nan 0.000 0.467 191 Y N 8.158 128.360 120.300 -0.164 0.000 2.518 191 Y HA 0.378 4.928 4.550 -0.001 0.000 0.344 191 Y C -0.433 175.334 175.900 -0.220 0.000 0.982 191 Y CA -1.348 56.649 58.100 -0.172 0.000 1.234 191 Y CB 0.512 38.848 38.460 -0.207 0.000 1.114 191 Y HN 0.370 nan 8.280 nan 0.000 0.515 192 L N 7.223 128.351 121.223 -0.158 0.000 2.462 192 L HA 0.208 4.548 4.340 -0.000 0.000 0.283 192 L C 0.371 176.964 176.870 -0.460 0.000 1.166 192 L CA 0.137 54.768 54.840 -0.349 0.000 0.964 192 L CB 0.060 41.980 42.059 -0.233 0.000 1.294 192 L HN 0.575 nan 8.230 nan 0.000 0.449 193 Q N 3.141 122.463 119.800 -0.797 0.000 2.243 193 Q HA 0.701 5.040 4.340 -0.000 0.000 0.252 193 Q C -0.925 174.904 176.000 -0.285 0.000 0.909 193 Q CA -0.388 54.939 55.803 -0.793 0.000 0.922 193 Q CB 1.737 29.821 28.738 -1.090 0.000 1.215 193 Q HN 0.711 nan 8.270 nan 0.000 0.427 194 A N 2.311 125.068 122.820 -0.104 0.000 2.605 194 A HA 0.470 4.790 4.320 -0.000 0.000 0.294 194 A C -0.781 176.793 177.584 -0.017 0.000 1.062 194 A CA -0.396 51.619 52.037 -0.036 0.000 0.682 194 A CB 1.176 20.160 19.000 -0.026 0.000 1.278 194 A HN 0.858 nan 8.150 nan 0.000 0.410 195 S N 1.331 116.978 115.700 -0.089 0.000 2.579 195 S HA 0.373 4.843 4.470 -0.000 0.000 0.275 195 S C -1.704 172.767 174.600 -0.216 0.000 1.345 195 S CA -0.087 57.972 58.200 -0.234 0.000 1.031 195 S CB 0.525 63.633 63.200 -0.153 0.000 0.892 195 S HN 0.372 nan 8.310 nan 0.000 0.529 196 P HA -0.199 nan 4.420 nan 0.000 0.214 196 P C 1.820 179.078 177.300 -0.071 0.000 1.163 196 P CA 1.461 64.467 63.100 -0.156 0.000 0.889 196 P CB -0.073 31.533 31.700 -0.157 0.000 0.790 197 Q N -0.441 119.320 119.800 -0.065 0.000 2.124 197 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 197 Q C 2.121 178.113 176.000 -0.013 0.000 0.977 197 Q CA 1.481 57.272 55.803 -0.020 0.000 0.850 197 Q CB -1.880 26.849 28.738 -0.017 0.000 0.901 197 Q HN 0.153 nan 8.270 nan 0.000 0.429 198 V N 1.449 121.344 119.914 -0.032 0.000 2.287 198 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 198 V C 2.729 178.815 176.094 -0.014 0.000 1.053 198 V CA 1.818 64.105 62.300 -0.021 0.000 1.027 198 V CB -0.833 30.973 31.823 -0.027 0.000 0.646 198 V HN 0.431 nan 8.190 nan 0.000 0.447 199 C N -0.593 118.695 119.300 -0.020 0.000 2.432 199 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 199 C C 2.644 177.622 174.990 -0.021 0.000 1.249 199 C CA 0.947 59.958 59.018 -0.012 0.000 1.725 199 C CB -1.129 26.610 27.740 -0.003 0.000 2.028 199 C HN 0.597 nan 8.230 nan 0.000 0.477 200 L N 1.815 123.029 121.223 -0.014 0.000 2.081 200 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 200 L C 2.479 179.371 176.870 0.037 0.000 1.080 200 L CA 1.975 56.809 54.840 -0.010 0.000 0.754 200 L CB -0.831 41.264 42.059 0.060 0.000 0.893 200 L HN 0.342 nan 8.230 nan 0.000 0.433 201 K N -0.574 119.859 120.400 0.055 0.000 2.001 201 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 201 K C 2.250 178.883 176.600 0.055 0.000 1.048 201 K CA 1.553 57.888 56.287 0.080 0.000 0.932 201 K CB -0.106 32.419 32.500 0.042 0.000 0.715 201 K HN 0.341 nan 8.250 nan 0.000 0.437 202 R N 0.789 121.294 120.500 0.009 0.000 2.096 202 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 202 R C 2.520 178.807 176.300 -0.021 0.000 1.127 202 R CA 1.208 57.305 56.100 -0.005 0.000 0.968 202 R CB -0.475 29.815 30.300 -0.017 0.000 0.861 202 R HN 0.279 nan 8.270 nan 0.000 0.440 203 L N -0.002 121.174 121.223 -0.078 0.000 2.013 203 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 203 L C 1.802 178.538 176.870 -0.223 0.000 1.073 203 L CA 1.702 56.431 54.840 -0.186 0.000 0.753 203 L CB -0.205 41.652 42.059 -0.336 0.000 0.890 203 L HN 0.228 nan 8.230 nan 0.000 0.432 204 Y N -0.789 119.516 120.300 0.009 0.000 2.395 204 Y HA -0.203 4.347 4.550 -0.000 0.000 0.293 204 Y C 2.734 178.634 175.900 0.001 0.000 1.123 204 Y CA 0.845 58.946 58.100 0.001 0.000 1.227 204 Y CB 0.053 38.510 38.460 -0.004 0.000 1.012 204 Y HN 0.323 nan 8.280 nan 0.000 0.552 205 Q N 1.146 121.022 119.800 0.126 0.000 2.124 205 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 205 Q C 0.657 176.691 176.000 0.057 0.000 0.977 205 Q CA 0.912 56.759 55.803 0.075 0.000 0.850 205 Q CB 0.088 28.848 28.738 0.038 0.000 0.901 205 Q HN 0.353 nan 8.270 nan 0.000 0.429 206 R N -1.040 119.486 120.500 0.045 0.000 2.312 206 R HA 0.542 4.882 4.340 -0.000 0.000 0.311 206 R C 0.402 176.732 176.300 0.051 0.000 1.004 206 R CA 0.186 56.309 56.100 0.039 0.000 0.902 206 R CB 1.145 31.462 30.300 0.029 0.000 1.073 206 R HN -0.012 nan 8.270 nan 0.000 0.457 207 A N 3.571 126.423 122.820 0.053 0.000 1.952 207 A HA -0.173 4.146 4.320 -0.000 0.000 0.206 207 A C 0.632 178.246 177.584 0.051 0.000 1.213 207 A CA 1.423 53.497 52.037 0.060 0.000 0.690 207 A CB -0.592 18.437 19.000 0.048 0.000 0.854 207 A HN 0.942 nan 8.150 nan 0.000 0.485 208 R N -1.151 119.376 120.500 0.045 0.000 2.288 208 R HA -0.125 4.215 4.340 -0.000 0.000 0.345 208 R C 0.463 176.785 176.300 0.036 0.000 1.094 208 R CA 0.844 56.971 56.100 0.045 0.000 0.897 208 R CB -1.404 28.922 30.300 0.042 0.000 2.636 208 R HN 0.688 nan 8.270 nan 0.000 0.491 209 E N 2.662 122.887 120.200 0.042 0.000 2.026 209 E HA -0.278 4.072 4.350 -0.000 0.000 0.206 209 E C 1.122 177.734 176.600 0.020 0.000 1.028 209 E CA 2.319 58.740 56.400 0.035 0.000 0.845 209 E CB -0.054 29.670 29.700 0.040 0.000 0.772 209 E HN 0.681 nan 8.360 nan 0.000 0.462 210 E N 0.826 121.055 120.200 0.049 0.000 2.172 210 E HA -0.239 4.111 4.350 -0.000 0.000 0.213 210 E C 2.023 178.550 176.600 -0.122 0.000 1.051 210 E CA 1.976 58.419 56.400 0.071 0.000 0.860 210 E CB -0.303 29.520 29.700 0.207 0.000 0.755 210 E HN 0.412 nan 8.360 nan 0.000 0.462 211 E N 0.410 120.511 120.200 -0.164 0.000 2.158 211 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 211 E C 0.270 176.725 176.600 -0.242 0.000 0.982 211 E CA 0.503 56.692 56.400 -0.351 0.000 0.823 211 E CB -0.150 29.427 29.700 -0.205 0.000 0.766 211 E HN 0.292 nan 8.360 nan 0.000 0.468 212 K N 0.343 120.703 120.400 -0.067 0.000 2.160 212 K HA 0.079 4.399 4.320 -0.000 0.000 0.263 212 K C 0.518 177.139 176.600 0.036 0.000 1.120 212 K CA 0.729 57.069 56.287 0.090 0.000 1.115 212 K CB 0.088 32.659 32.500 0.118 0.000 0.971 212 K HN 0.154 nan 8.250 nan 0.000 0.400 213 G N 3.358 112.181 108.800 0.040 0.000 4.080 213 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.219 213 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.219 213 G C -0.026 174.847 174.900 -0.045 0.000 0.843 213 G CA -0.699 44.395 45.100 -0.010 0.000 0.856 213 G HN 0.497 nan 8.290 nan 0.000 0.616 214 I N 2.933 123.440 120.570 -0.106 0.000 2.517 214 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 214 I C 0.314 176.467 176.117 0.059 0.000 1.106 214 I CA -0.000 61.233 61.300 -0.112 0.000 1.402 214 I CB 0.704 38.599 38.000 -0.176 0.000 1.399 214 I HN 0.079 nan 8.210 nan 0.000 0.535 215 E N 4.770 125.018 120.200 0.079 0.000 2.312 215 E HA 0.076 4.426 4.350 -0.000 0.000 0.259 215 E C 0.735 177.420 176.600 0.141 0.000 1.122 215 E CA -0.599 55.874 56.400 0.122 0.000 0.922 215 E CB 1.378 31.129 29.700 0.086 0.000 1.109 215 E HN 0.441 nan 8.360 nan 0.000 0.442 216 L N 2.051 123.349 121.223 0.124 0.000 2.042 216 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 216 L C 2.042 178.969 176.870 0.094 0.000 1.076 216 L CA 2.508 57.407 54.840 0.098 0.000 0.749 216 L CB -0.891 41.212 42.059 0.073 0.000 0.893 216 L HN 0.688 nan 8.230 nan 0.000 0.432 217 A N -1.139 121.740 122.820 0.097 0.000 1.927 217 A HA -0.341 3.978 4.320 -0.000 0.000 0.220 217 A C 2.313 179.978 177.584 0.135 0.000 1.185 217 A CA 2.200 54.294 52.037 0.095 0.000 0.639 217 A CB -1.339 17.714 19.000 0.087 0.000 0.820 217 A HN 0.650 nan 8.150 nan 0.000 0.451 218 Y N 0.418 120.737 120.300 0.032 0.000 2.145 218 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 218 Y C 2.044 177.974 175.900 0.049 0.000 1.145 218 Y CA 1.783 59.907 58.100 0.041 0.000 1.148 218 Y CB -0.374 38.118 38.460 0.054 0.000 0.981 218 Y HN 0.234 nan 8.280 nan 0.000 0.507 219 L N -0.288 120.978 121.223 0.071 0.000 2.083 219 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 219 L C 2.273 179.143 176.870 0.000 0.000 1.083 219 L CA 1.641 56.476 54.840 -0.008 0.000 0.752 219 L CB -0.577 41.504 42.059 0.035 0.000 0.899 219 L HN 0.267 nan 8.230 nan 0.000 0.433 220 E N -0.147 120.068 120.200 0.024 0.000 2.110 220 E HA -0.246 4.103 4.350 -0.000 0.000 0.193 220 E C 2.224 178.858 176.600 0.056 0.000 0.988 220 E CA 1.078 57.507 56.400 0.047 0.000 0.804 220 E CB -0.063 29.659 29.700 0.037 0.000 0.745 220 E HN 0.574 nan 8.360 nan 0.000 0.458 221 Q N 0.605 120.395 119.800 -0.016 0.000 1.993 221 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 221 Q C 2.439 178.383 176.000 -0.093 0.000 0.984 221 Q CA 1.219 56.986 55.803 -0.060 0.000 0.837 221 Q CB -0.237 28.436 28.738 -0.108 0.000 0.902 221 Q HN 0.296 nan 8.270 nan 0.000 0.423 222 L N -0.163 120.944 121.223 -0.194 0.000 2.079 222 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 222 L C 2.521 179.447 176.870 0.093 0.000 1.081 222 L CA 1.493 56.231 54.840 -0.169 0.000 0.752 222 L CB -0.598 41.296 42.059 -0.275 0.000 0.896 222 L HN 0.362 nan 8.230 nan 0.000 0.433 223 H N 0.100 119.181 119.070 0.018 0.000 2.319 223 H HA -0.136 4.419 4.556 -0.000 0.000 0.299 223 H C 2.117 177.504 175.328 0.097 0.000 1.092 223 H CA 1.780 57.872 56.048 0.074 0.000 1.302 223 H CB -0.376 29.404 29.762 0.030 0.000 1.373 223 H HN 0.218 nan 8.280 nan 0.000 0.497 224 G N 0.201 109.050 108.800 0.081 0.000 2.491 224 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 224 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 224 G C 1.498 176.386 174.900 -0.020 0.000 1.180 224 G CA 0.941 46.060 45.100 0.032 0.000 0.774 224 G HN 0.406 nan 8.290 nan 0.000 0.562 225 Q N 0.243 120.017 119.800 -0.043 0.000 2.077 225 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 225 Q C 2.254 178.191 176.000 -0.104 0.000 0.989 225 Q CA 1.915 57.666 55.803 -0.086 0.000 0.853 225 Q CB -0.708 27.917 28.738 -0.188 0.000 0.907 225 Q HN 0.708 nan 8.270 nan 0.000 0.418 226 H N 0.703 119.675 119.070 -0.164 0.000 2.321 226 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 226 H C 2.176 177.259 175.328 -0.408 0.000 1.087 226 H CA 1.408 57.270 56.048 -0.311 0.000 1.319 226 H CB 0.148 29.655 29.762 -0.425 0.000 1.379 226 H HN 0.205 nan 8.280 nan 0.000 0.501 227 E N 0.408 120.478 120.200 -0.218 0.000 2.077 227 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 227 E C 2.473 178.935 176.600 -0.230 0.000 0.989 227 E CA 0.978 57.213 56.400 -0.275 0.000 0.800 227 E CB -0.424 29.142 29.700 -0.224 0.000 0.746 227 E HN 0.513 nan 8.360 nan 0.000 0.452 228 A N 0.489 123.287 122.820 -0.038 0.000 1.933 228 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 228 A C 1.975 179.596 177.584 0.063 0.000 1.175 228 A CA 1.485 53.563 52.037 0.068 0.000 0.628 228 A CB -0.747 18.303 19.000 0.083 0.000 0.814 228 A HN 0.426 nan 8.150 nan 0.000 0.444 229 W N 0.268 121.445 121.300 -0.206 0.000 2.539 229 W HA 0.107 4.766 4.660 -0.001 0.000 0.299 229 W C 1.585 177.940 176.519 -0.274 0.000 1.165 229 W CA 1.371 58.566 57.345 -0.249 0.000 1.400 229 W CB -0.581 28.700 29.460 -0.299 0.000 1.123 229 W HN 0.162 nan 8.180 nan 0.000 0.533 230 L N 0.415 121.254 121.223 -0.640 0.000 2.341 230 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 230 L C 1.931 178.557 176.870 -0.407 0.000 1.115 230 L CA 0.314 54.675 54.840 -0.798 0.000 0.820 230 L CB -0.441 40.990 42.059 -1.047 0.000 0.944 230 L HN 0.016 nan 8.230 nan 0.000 0.452 231 I N -1.272 119.093 120.570 -0.342 0.000 3.341 231 I HA -0.022 4.147 4.170 -0.000 0.000 0.243 231 I C 2.322 178.313 176.117 -0.210 0.000 1.094 231 I CA 0.797 61.919 61.300 -0.297 0.000 1.507 231 I CB -1.224 36.499 38.000 -0.461 0.000 1.441 231 I HN 0.178 nan 8.210 nan 0.000 0.465 232 H N 2.845 121.899 119.070 -0.027 0.000 2.547 232 H HA 0.080 4.636 4.556 -0.000 0.000 0.272 232 H C 0.063 175.387 175.328 -0.006 0.000 0.989 232 H CA 0.178 56.221 56.048 -0.009 0.000 1.214 232 H CB -0.062 29.700 29.762 0.000 0.000 1.389 232 H HN 0.199 nan 8.280 nan 0.000 0.577 233 K N 0.688 121.127 120.400 0.064 0.000 3.148 233 K HA -0.149 4.171 4.320 -0.000 0.000 0.267 233 K C 0.765 177.406 176.600 0.068 0.000 0.996 233 K CA 1.047 57.368 56.287 0.056 0.000 0.737 233 K CB -2.540 29.983 32.500 0.039 0.000 1.308 233 K HN 0.642 nan 8.250 nan 0.000 0.470 234 T N -4.201 110.405 114.554 0.086 0.000 3.054 234 T HA 0.094 4.444 4.350 -0.000 0.000 0.255 234 T C 0.504 175.233 174.700 0.048 0.000 1.035 234 T CA -0.143 61.997 62.100 0.066 0.000 0.941 234 T CB 0.434 69.351 68.868 0.082 0.000 1.026 234 T HN 0.096 nan 8.240 nan 0.000 0.533 235 T N 3.085 117.662 114.554 0.039 0.000 2.733 235 T HA 0.315 4.665 4.350 -0.000 0.000 0.294 235 T C -0.162 174.496 174.700 -0.070 0.000 0.956 235 T CA -0.575 61.527 62.100 0.005 0.000 0.987 235 T CB 1.250 70.107 68.868 -0.019 0.000 0.920 235 T HN 0.312 nan 8.240 nan 0.000 0.470 236 K N 4.910 125.283 120.400 -0.044 0.000 2.436 236 K HA 0.160 4.479 4.320 -0.000 0.000 0.282 236 K C -0.460 175.973 176.600 -0.278 0.000 1.044 236 K CA 0.008 56.213 56.287 -0.136 0.000 1.028 236 K CB 0.143 32.576 32.500 -0.111 0.000 0.919 236 K HN 0.535 nan 8.250 nan 0.000 0.474 237 L N 4.200 125.229 121.223 -0.324 0.000 2.352 237 L HA 0.282 4.622 4.340 -0.000 0.000 0.269 237 L C 0.077 176.756 176.870 -0.318 0.000 1.034 237 L CA -0.846 53.817 54.840 -0.295 0.000 0.806 237 L CB 1.250 43.203 42.059 -0.177 0.000 1.244 237 L HN 0.772 nan 8.230 nan 0.000 0.447 238 H N 0.571 119.695 119.070 0.091 0.000 2.567 238 H HA 0.380 4.936 4.556 -0.000 0.000 0.267 238 H C -1.361 173.553 175.328 -0.690 0.000 1.148 238 H CA -0.200 55.672 56.048 -0.294 0.000 1.031 238 H CB 0.041 29.543 29.762 -0.433 0.000 1.691 238 H HN 0.213 nan 8.280 nan 0.000 0.588 239 F N -0.076 120.027 119.950 0.256 0.000 2.579 239 F HA 0.211 4.738 4.527 -0.000 0.000 0.325 239 F C 1.196 177.085 175.800 0.149 0.000 1.162 239 F CA -0.932 57.214 58.000 0.242 0.000 0.946 239 F CB 1.837 41.051 39.000 0.356 0.000 1.211 239 F HN 0.061 nan 8.300 nan 0.000 0.447 240 E N 2.444 122.790 120.200 0.244 0.000 2.130 240 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 240 E C 2.048 178.744 176.600 0.160 0.000 0.998 240 E CA 1.752 58.249 56.400 0.160 0.000 0.806 240 E CB 0.217 29.995 29.700 0.130 0.000 0.738 240 E HN 0.837 nan 8.360 nan 0.000 0.459 241 A N 1.094 124.033 122.820 0.198 0.000 1.845 241 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 241 A C 2.137 179.781 177.584 0.100 0.000 1.195 241 A CA 1.391 53.512 52.037 0.139 0.000 0.616 241 A CB -0.864 18.229 19.000 0.154 0.000 0.832 241 A HN 0.370 nan 8.150 nan 0.000 0.443 242 L N -0.722 120.563 121.223 0.104 0.000 2.263 242 L HA -0.221 4.118 4.340 -0.000 0.000 0.216 242 L C 2.356 179.295 176.870 0.114 0.000 1.111 242 L CA 1.577 56.435 54.840 0.029 0.000 0.773 242 L CB -0.558 41.499 42.059 -0.003 0.000 0.906 242 L HN 0.326 nan 8.230 nan 0.000 0.439 243 M N -0.478 119.189 119.600 0.112 0.000 2.706 243 M HA -0.261 4.219 4.480 -0.000 0.000 0.266 243 M C 0.639 176.989 176.300 0.084 0.000 1.060 243 M CA 1.704 57.057 55.300 0.088 0.000 1.070 243 M CB -1.228 31.416 32.600 0.073 0.000 1.241 243 M HN 0.310 nan 8.290 nan 0.000 0.488 244 N N 0.690 119.435 118.700 0.075 0.000 2.898 244 N HA 0.405 5.145 4.740 -0.000 0.000 0.245 244 N C -0.921 174.633 175.510 0.072 0.000 1.185 244 N CA 0.024 53.115 53.050 0.068 0.000 0.879 244 N CB 1.033 39.552 38.487 0.053 0.000 1.157 244 N HN 0.283 nan 8.380 nan 0.000 0.503 245 I N 1.453 122.083 120.570 0.099 0.000 2.493 245 I HA 0.387 4.556 4.170 -0.000 0.000 0.298 245 I C -2.024 174.172 176.117 0.132 0.000 0.998 245 I CA -2.235 59.118 61.300 0.087 0.000 1.137 245 I CB 2.066 40.100 38.000 0.057 0.000 1.310 245 I HN -0.030 nan 8.210 nan 0.000 0.445 246 P HA 0.099 nan 4.420 nan 0.000 0.267 246 P C -1.156 176.362 177.300 0.362 0.000 1.200 246 P CA -0.067 63.193 63.100 0.267 0.000 0.772 246 P CB 0.560 32.411 31.700 0.251 0.000 0.855 247 V N 3.757 123.825 119.914 0.255 0.000 2.524 247 V HA 0.207 4.327 4.120 -0.000 0.000 0.297 247 V C -0.470 175.470 176.094 -0.257 0.000 1.035 247 V CA -0.676 61.659 62.300 0.058 0.000 0.867 247 V CB 1.674 33.486 31.823 -0.017 0.000 1.004 247 V HN 0.353 nan 8.190 nan 0.000 0.426 248 L N 7.069 127.884 121.223 -0.681 0.000 2.260 248 L HA 0.572 4.911 4.340 -0.000 0.000 0.289 248 L C -0.254 176.390 176.870 -0.377 0.000 1.057 248 L CA 0.307 54.621 54.840 -0.877 0.000 0.811 248 L CB 1.343 42.563 42.059 -1.399 0.000 1.184 248 L HN 0.453 nan 8.230 nan 0.000 0.429 249 V N 7.232 126.989 119.914 -0.261 0.000 2.348 249 V HA 0.308 4.428 4.120 -0.000 0.000 0.270 249 V C 0.220 176.165 176.094 -0.248 0.000 1.037 249 V CA -0.437 61.734 62.300 -0.216 0.000 0.872 249 V CB 0.809 32.544 31.823 -0.147 0.000 1.002 249 V HN 0.573 nan 8.190 nan 0.000 0.464 250 L N 4.239 125.275 121.223 -0.312 0.000 2.272 250 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 250 L C 0.018 176.724 176.870 -0.274 0.000 1.032 250 L CA -0.457 54.220 54.840 -0.273 0.000 0.810 250 L CB 1.513 43.372 42.059 -0.333 0.000 1.205 250 L HN 0.519 nan 8.230 nan 0.000 0.422 251 D N 3.720 124.013 120.400 -0.179 0.000 2.352 251 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 251 D C 0.173 176.435 176.300 -0.063 0.000 1.224 251 D CA -0.187 53.731 54.000 -0.136 0.000 0.879 251 D CB 1.527 42.276 40.800 -0.084 0.000 1.057 251 D HN 0.298 nan 8.370 nan 0.000 0.491 252 V N 2.033 121.924 119.914 -0.039 0.000 2.802 252 V HA 0.312 4.432 4.120 -0.000 0.000 0.350 252 V C 1.146 177.294 176.094 0.091 0.000 1.233 252 V CA -0.756 61.614 62.300 0.118 0.000 1.337 252 V CB 0.078 32.058 31.823 0.261 0.000 1.497 252 V HN 0.354 nan 8.190 nan 0.000 0.616 253 N N 1.350 120.069 118.700 0.032 0.000 2.270 253 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 253 N C 0.127 175.649 175.510 0.020 0.000 1.016 253 N CA 0.919 53.976 53.050 0.011 0.000 0.870 253 N CB 0.268 38.752 38.487 -0.005 0.000 0.979 253 N HN 0.634 nan 8.380 nan 0.000 0.431 254 D N 1.695 122.122 120.400 0.045 0.000 2.280 254 D HA 0.095 4.735 4.640 -0.000 0.000 0.243 254 D C -0.761 175.567 176.300 0.047 0.000 1.129 254 D CA -0.286 53.738 54.000 0.039 0.000 0.848 254 D CB 0.915 41.743 40.800 0.047 0.000 1.107 254 D HN -0.013 nan 8.370 nan 0.000 0.471 255 D N 1.700 122.085 120.400 -0.025 0.000 2.497 255 D HA -0.109 4.531 4.640 -0.000 0.000 0.285 255 D C 1.230 177.473 176.300 -0.094 0.000 1.452 255 D CA 0.195 54.119 54.000 -0.127 0.000 1.132 255 D CB -0.321 40.409 40.800 -0.118 0.000 1.132 255 D HN 0.417 nan 8.370 nan 0.000 0.555 256 F N 0.376 120.345 119.950 0.032 0.000 2.748 256 F HA 0.049 4.575 4.527 -0.000 0.000 0.299 256 F C 2.082 177.910 175.800 0.046 0.000 1.154 256 F CA -0.231 57.795 58.000 0.042 0.000 1.446 256 F CB -0.510 38.528 39.000 0.064 0.000 1.112 256 F HN 0.228 nan 8.300 nan 0.000 0.584 257 S N 0.171 115.543 115.700 -0.547 0.000 2.407 257 S HA -0.264 4.206 4.470 -0.000 0.000 0.235 257 S C 1.890 176.461 174.600 -0.048 0.000 1.036 257 S CA 2.217 60.224 58.200 -0.322 0.000 1.013 257 S CB -0.239 62.761 63.200 -0.333 0.000 0.820 257 S HN 0.607 nan 8.310 nan 0.000 0.476 258 E N -0.165 120.023 120.200 -0.021 0.000 2.414 258 E HA 0.254 4.604 4.350 -0.000 0.000 0.208 258 E C -0.225 176.399 176.600 0.041 0.000 0.820 258 E CA 0.067 56.475 56.400 0.013 0.000 1.143 258 E CB 0.283 29.978 29.700 -0.008 0.000 1.150 258 E HN 0.270 nan 8.360 nan 0.000 0.540 259 E N 0.733 120.966 120.200 0.055 0.000 2.059 259 E HA 0.004 4.354 4.350 -0.000 0.000 0.262 259 E C 0.679 177.324 176.600 0.075 0.000 1.230 259 E CA 0.048 56.484 56.400 0.060 0.000 0.951 259 E CB 0.586 30.323 29.700 0.062 0.000 1.038 259 E HN -0.046 nan 8.360 nan 0.000 0.425 260 V N 2.649 122.594 119.914 0.052 0.000 2.794 260 V HA -0.291 3.829 4.120 -0.000 0.000 0.260 260 V C 1.724 177.842 176.094 0.039 0.000 1.103 260 V CA 2.088 64.414 62.300 0.044 0.000 1.125 260 V CB -0.803 31.034 31.823 0.023 0.000 0.702 260 V HN 0.636 nan 8.190 nan 0.000 0.494 261 T N -0.351 114.227 114.554 0.041 0.000 2.732 261 T HA -0.197 4.153 4.350 -0.000 0.000 0.261 261 T C 1.952 176.678 174.700 0.044 0.000 1.040 261 T CA 1.602 63.723 62.100 0.034 0.000 1.145 261 T CB -0.146 68.740 68.868 0.031 0.000 0.866 261 T HN 0.452 nan 8.240 nan 0.000 0.427 262 K N 0.813 121.253 120.400 0.067 0.000 2.148 262 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 262 K C 2.434 179.078 176.600 0.074 0.000 1.050 262 K CA 0.976 57.310 56.287 0.080 0.000 0.942 262 K CB -0.002 32.574 32.500 0.126 0.000 0.724 262 K HN 0.409 nan 8.250 nan 0.000 0.446 263 Q N 0.355 120.210 119.800 0.092 0.000 2.050 263 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 263 Q C 1.832 177.842 176.000 0.017 0.000 0.980 263 Q CA 1.769 57.609 55.803 0.063 0.000 0.840 263 Q CB -0.089 28.700 28.738 0.085 0.000 0.898 263 Q HN 0.432 nan 8.270 nan 0.000 0.424 264 E N 0.638 120.847 120.200 0.015 0.000 2.204 264 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 264 E C 1.520 178.128 176.600 0.013 0.000 0.990 264 E CA 0.912 57.312 56.400 -0.001 0.000 0.821 264 E CB 0.023 29.721 29.700 -0.005 0.000 0.750 264 E HN 0.257 nan 8.360 nan 0.000 0.477 265 D N 0.088 120.501 120.400 0.021 0.000 2.234 265 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 265 D C 1.675 177.992 176.300 0.028 0.000 0.962 265 D CA 0.458 54.472 54.000 0.024 0.000 0.855 265 D CB 0.253 41.068 40.800 0.025 0.000 0.951 265 D HN 0.040 nan 8.370 nan 0.000 0.500 266 L N 0.368 121.605 121.223 0.023 0.000 2.034 266 L HA -0.003 4.337 4.340 -0.000 0.000 0.203 266 L C 2.286 179.210 176.870 0.090 0.000 1.074 266 L CA 1.031 55.893 54.840 0.036 0.000 0.748 266 L CB -0.863 41.194 42.059 -0.002 0.000 0.905 266 L HN 0.050 nan 8.230 nan 0.000 0.439 267 M N -0.946 118.700 119.600 0.075 0.000 2.260 267 M HA -0.233 4.246 4.480 -0.000 0.000 0.261 267 M C 2.301 178.695 176.300 0.156 0.000 1.066 267 M CA 1.334 56.710 55.300 0.127 0.000 1.082 267 M CB -1.414 31.229 32.600 0.070 0.000 1.388 267 M HN 0.224 nan 8.290 nan 0.000 0.419 268 R N 0.569 121.129 120.500 0.099 0.000 2.062 268 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 268 R C 2.059 178.426 176.300 0.113 0.000 1.136 268 R CA 1.537 57.695 56.100 0.096 0.000 0.948 268 R CB 0.002 30.337 30.300 0.058 0.000 0.845 268 R HN 0.459 nan 8.270 nan 0.000 0.430 269 E N -0.326 119.932 120.200 0.096 0.000 2.110 269 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 269 E C 2.007 178.703 176.600 0.159 0.000 0.988 269 E CA 1.482 57.941 56.400 0.098 0.000 0.804 269 E CB 0.005 29.733 29.700 0.045 0.000 0.745 269 E HN 0.161 nan 8.360 nan 0.000 0.458 270 V N 1.954 121.977 119.914 0.181 0.000 2.261 270 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 270 V C 2.247 178.498 176.094 0.262 0.000 1.047 270 V CA 2.040 64.494 62.300 0.256 0.000 1.015 270 V CB -0.683 31.297 31.823 0.263 0.000 0.642 270 V HN 0.382 nan 8.190 nan 0.000 0.446 271 N N -0.446 118.367 118.700 0.187 0.000 2.104 271 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 271 N C 1.782 177.396 175.510 0.174 0.000 1.024 271 N CA 1.984 55.139 53.050 0.174 0.000 0.853 271 N CB -0.023 38.605 38.487 0.234 0.000 1.008 271 N HN 0.513 nan 8.380 nan 0.000 0.424 272 T N 0.354 115.009 114.554 0.168 0.000 2.746 272 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 272 T C 1.465 176.265 174.700 0.166 0.000 1.039 272 T CA 1.031 63.217 62.100 0.142 0.000 1.142 272 T CB -0.469 68.477 68.868 0.130 0.000 0.866 272 T HN 0.271 nan 8.240 nan 0.000 0.444 273 F N 1.930 121.914 119.950 0.057 0.000 2.075 273 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 273 F C 2.290 178.108 175.800 0.029 0.000 1.113 273 F CA 0.755 58.781 58.000 0.043 0.000 1.218 273 F CB -0.774 38.257 39.000 0.053 0.000 0.984 273 F HN -0.095 nan 8.300 nan 0.000 0.472 274 V N 0.815 120.736 119.914 0.011 0.000 2.287 274 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 274 V C 2.389 178.396 176.094 -0.146 0.000 1.053 274 V CA 2.281 64.503 62.300 -0.129 0.000 1.027 274 V CB -0.757 31.090 31.823 0.040 0.000 0.646 274 V HN 0.284 nan 8.190 nan 0.000 0.447 275 K N 0.211 120.590 120.400 -0.034 0.000 2.209 275 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 275 K C 1.035 177.584 176.600 -0.084 0.000 1.048 275 K CA 1.240 57.508 56.287 -0.033 0.000 0.940 275 K CB -0.276 32.240 32.500 0.028 0.000 0.729 275 K HN 0.599 nan 8.250 nan 0.000 0.451 276 N N 0.822 119.449 118.700 -0.120 0.000 2.455 276 N HA 0.140 4.880 4.740 -0.000 0.000 0.258 276 N C -0.510 174.876 175.510 -0.205 0.000 1.158 276 N CA -0.227 52.748 53.050 -0.126 0.000 0.893 276 N CB 0.376 38.817 38.487 -0.075 0.000 1.173 276 N HN 0.009 nan 8.380 nan 0.000 0.503 277 L N 0.000 121.075 121.223 -0.246 0.000 2.949 277 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 277 L CA 0.000 54.669 54.840 -0.285 0.000 0.813 277 L CB 0.000 41.836 42.059 -0.372 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502