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 2irw_1_C DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLA KMGAHVVVTA RSKETLQKVV DATA SEQUENCE SHCLELGAAS AHYIAGTMED MTFAEQFVAQ AGKLMGGLDM LILNHITNTS DATA SEQUENCE LNLFHDDIHH VRKSMEVNFL SYVVLTVAAL PMLKQSNGSI VVVSSLAGKV DATA SEQUENCE AYPMVAAYSA SKFALDGFFS SIRKEYSVSR VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVHMQA APKEECALEI IKGGALRQEE VYYDSSLWTT LLIRNPSRKI DATA SEQUENCE LEFLYST 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.659 176.600 0.099 0.000 1.382 26 E CA 0.000 56.448 56.400 0.081 0.000 0.976 26 E CB 0.000 29.732 29.700 0.053 0.000 0.812 27 F N 3.816 123.767 119.950 0.001 0.000 2.518 27 F HA 0.391 4.918 4.527 -0.000 0.000 0.359 27 F C -0.175 175.624 175.800 -0.002 0.000 1.118 27 F CA 0.610 58.608 58.000 -0.003 0.000 1.287 27 F CB 0.498 39.491 39.000 -0.011 0.000 1.132 27 F HN 0.391 nan 8.300 nan 0.000 0.587 28 R N 5.998 125.917 120.500 -0.967 0.000 2.604 28 R HA 0.250 4.590 4.340 -0.000 0.000 0.281 28 R C -2.212 173.425 176.300 -1.105 0.000 1.020 28 R CA -1.668 53.987 56.100 -0.741 0.000 0.899 28 R CB 1.695 31.791 30.300 -0.341 0.000 1.205 28 R HN 0.313 nan 8.270 nan 0.000 0.450 29 P HA -0.097 nan 4.420 nan 0.000 0.228 29 P C 0.198 177.390 177.300 -0.180 0.000 1.151 29 P CA 0.919 63.852 63.100 -0.279 0.000 0.770 29 P CB 0.431 32.128 31.700 -0.004 0.000 0.786 30 E N -1.022 119.053 120.200 -0.209 0.000 2.152 30 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 30 E C 1.825 178.359 176.600 -0.109 0.000 0.983 30 E CA 0.903 57.230 56.400 -0.121 0.000 0.818 30 E CB -0.835 28.802 29.700 -0.105 0.000 0.758 30 E HN 0.247 nan 8.360 nan 0.000 0.467 31 M N -0.228 119.265 119.600 -0.180 0.000 2.331 31 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 31 M C 0.898 177.194 176.300 -0.007 0.000 1.072 31 M CA 0.921 56.160 55.300 -0.103 0.000 1.065 31 M CB 0.051 32.561 32.600 -0.149 0.000 1.392 31 M HN 0.107 nan 8.290 nan 0.000 0.427 32 L N -0.738 120.496 121.223 0.018 0.000 2.616 32 L HA 0.160 4.500 4.340 -0.000 0.000 0.229 32 L C 0.978 177.873 176.870 0.041 0.000 1.110 32 L CA 0.527 55.408 54.840 0.068 0.000 0.884 32 L CB -0.717 41.419 42.059 0.128 0.000 1.115 32 L HN 0.334 nan 8.230 nan 0.000 0.481 33 Q N 0.196 120.003 119.800 0.012 0.000 2.274 33 Q HA 0.259 4.599 4.340 -0.000 0.000 0.280 33 Q C 1.206 177.213 176.000 0.011 0.000 1.047 33 Q CA 1.007 56.809 55.803 -0.002 0.000 0.907 33 Q CB 0.458 29.187 28.738 -0.016 0.000 1.171 33 Q HN 0.485 nan 8.270 nan 0.000 0.381 34 G N 3.443 112.242 108.800 -0.002 0.000 2.234 34 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 34 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 34 G C -0.165 174.835 174.900 0.168 0.000 0.987 34 G CA 0.113 45.251 45.100 0.063 0.000 0.625 34 G HN 0.542 nan 8.290 nan 0.000 0.532 35 K N 1.032 121.497 120.400 0.107 0.000 2.382 35 K HA 0.304 4.624 4.320 -0.000 0.000 0.275 35 K C 0.424 177.118 176.600 0.157 0.000 1.009 35 K CA 0.128 56.482 56.287 0.112 0.000 0.970 35 K CB 0.759 33.306 32.500 0.079 0.000 0.934 35 K HN 0.374 nan 8.250 nan 0.000 0.479 36 K N 1.771 122.247 120.400 0.126 0.000 2.262 36 K HA 0.292 4.612 4.320 -0.000 0.000 0.282 36 K C -0.554 176.094 176.600 0.079 0.000 1.066 36 K CA -0.447 55.908 56.287 0.114 0.000 0.901 36 K CB 0.996 33.510 32.500 0.024 0.000 1.089 36 K HN 0.183 nan 8.250 nan 0.000 0.476 37 V N 4.609 124.582 119.914 0.097 0.000 2.709 37 V HA 0.439 4.559 4.120 -0.000 0.000 0.308 37 V C -0.273 175.873 176.094 0.087 0.000 1.062 37 V CA -0.946 61.401 62.300 0.078 0.000 0.901 37 V CB 1.834 33.705 31.823 0.082 0.000 1.003 37 V HN 0.635 nan 8.190 nan 0.000 0.425 38 I N 3.720 124.337 120.570 0.078 0.000 2.359 38 I HA 0.549 4.719 4.170 -0.000 0.000 0.294 38 I C -0.735 175.448 176.117 0.110 0.000 0.987 38 I CA -0.689 60.688 61.300 0.129 0.000 1.225 38 I CB 1.965 40.056 38.000 0.151 0.000 1.366 38 I HN 0.338 nan 8.210 nan 0.000 0.466 39 V N 4.263 124.250 119.914 0.122 0.000 2.487 39 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 39 V C 0.166 176.293 176.094 0.056 0.000 1.028 39 V CA -0.674 61.666 62.300 0.066 0.000 0.860 39 V CB 1.706 33.554 31.823 0.041 0.000 0.991 39 V HN 0.834 nan 8.190 nan 0.000 0.427 40 T N 0.117 114.686 114.554 0.025 0.000 2.929 40 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 40 T C 0.908 175.636 174.700 0.046 0.000 1.014 40 T CA 0.148 62.245 62.100 -0.004 0.000 1.051 40 T CB 1.493 70.388 68.868 0.046 0.000 1.028 40 T HN 2.033 nan 8.240 nan 0.000 0.485 41 G N 0.557 109.377 108.800 0.033 0.000 2.323 41 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.292 41 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.292 41 G C 0.555 175.464 174.900 0.015 0.000 1.040 41 G CA 0.005 45.142 45.100 0.061 0.000 0.942 41 G HN 1.564 nan 8.290 nan 0.000 0.506 42 A N -0.212 122.601 122.820 -0.011 0.000 2.460 42 A HA 0.620 4.940 4.320 -0.000 0.000 0.258 42 A C 2.090 179.632 177.584 -0.071 0.000 1.300 42 A CA 1.322 53.332 52.037 -0.045 0.000 0.913 42 A CB -0.139 18.841 19.000 -0.032 0.000 1.031 42 A HN 1.558 nan 8.150 nan 0.000 0.512 43 S N 0.368 116.038 115.700 -0.049 0.000 2.461 43 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 43 S C 0.872 175.432 174.600 -0.068 0.000 1.005 43 S CA 0.708 58.873 58.200 -0.058 0.000 0.942 43 S CB -0.226 62.949 63.200 -0.042 0.000 0.776 43 S HN 0.723 nan 8.310 nan 0.000 0.514 44 K N -1.219 119.144 120.400 -0.061 0.000 2.373 44 K HA 0.624 4.944 4.320 -0.000 0.000 0.274 44 K C 0.769 177.337 176.600 -0.054 0.000 1.024 44 K CA -0.649 55.603 56.287 -0.059 0.000 0.867 44 K CB 0.004 32.484 32.500 -0.032 0.000 1.524 44 K HN 0.299 nan 8.250 nan 0.000 0.406 45 G N 0.906 109.684 108.800 -0.036 0.000 2.594 45 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.297 45 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.297 45 G C 0.855 175.738 174.900 -0.028 0.000 1.273 45 G CA 0.690 45.778 45.100 -0.019 0.000 0.974 45 G HN 0.653 nan 8.290 nan 0.000 0.552 46 I N 1.732 122.297 120.570 -0.009 0.000 2.226 46 I HA -0.042 4.128 4.170 -0.000 0.000 0.245 46 I C 3.120 179.221 176.117 -0.028 0.000 1.100 46 I CA 1.776 63.071 61.300 -0.009 0.000 1.374 46 I CB -0.869 37.132 38.000 0.002 0.000 1.057 46 I HN 0.661 nan 8.210 nan 0.000 0.413 47 G N 0.970 109.752 108.800 -0.030 0.000 2.514 47 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 47 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 47 G C 1.758 176.595 174.900 -0.105 0.000 1.198 47 G CA 1.139 46.214 45.100 -0.042 0.000 0.780 47 G HN 0.309 nan 8.290 nan 0.000 0.565 48 R N 0.166 120.563 120.500 -0.172 0.000 2.105 48 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 48 R C 2.437 178.414 176.300 -0.538 0.000 1.135 48 R CA 1.597 57.465 56.100 -0.386 0.000 0.967 48 R CB -0.178 29.890 30.300 -0.387 0.000 0.861 48 R HN 0.283 nan 8.270 nan 0.000 0.442 49 E N 0.389 120.435 120.200 -0.257 0.000 2.106 49 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 49 E C 2.026 178.635 176.600 0.015 0.000 0.984 49 E CA 1.332 57.669 56.400 -0.106 0.000 0.806 49 E CB -0.169 29.537 29.700 0.010 0.000 0.750 49 E HN 0.486 nan 8.360 nan 0.000 0.458 50 M N 0.152 119.769 119.600 0.028 0.000 2.117 50 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 50 M C 2.371 178.715 176.300 0.073 0.000 1.065 50 M CA 1.505 56.856 55.300 0.085 0.000 1.114 50 M CB -0.310 32.303 32.600 0.022 0.000 1.361 50 M HN 0.044 nan 8.290 nan 0.000 0.408 51 A N -0.503 122.303 122.820 -0.025 0.000 1.972 51 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 51 A C 1.741 179.399 177.584 0.124 0.000 1.169 51 A CA 1.357 53.400 52.037 0.009 0.000 0.635 51 A CB -0.810 18.147 19.000 -0.071 0.000 0.810 51 A HN 0.441 nan 8.150 nan 0.000 0.446 52 Y N -0.472 119.846 120.300 0.030 0.000 2.263 52 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 52 Y C 2.574 178.452 175.900 -0.037 0.000 1.130 52 Y CA 0.787 58.880 58.100 -0.010 0.000 1.179 52 Y CB -1.000 37.432 38.460 -0.047 0.000 0.998 52 Y HN 0.452 nan 8.280 nan 0.000 0.532 53 H N -0.274 118.908 119.070 0.186 0.000 2.353 53 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 53 H C 2.336 177.721 175.328 0.095 0.000 1.090 53 H CA 1.606 57.720 56.048 0.110 0.000 1.327 53 H CB -0.421 29.376 29.762 0.059 0.000 1.383 53 H HN 0.300 nan 8.280 nan 0.000 0.508 54 L N -0.046 121.305 121.223 0.213 0.000 2.093 54 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 54 L C 2.912 179.846 176.870 0.107 0.000 1.085 54 L CA 0.871 55.797 54.840 0.143 0.000 0.755 54 L CB -0.454 41.675 42.059 0.117 0.000 0.904 54 L HN 0.179 nan 8.230 nan 0.000 0.435 55 A N 0.111 122.999 122.820 0.113 0.000 1.902 55 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 55 A C 2.344 179.948 177.584 0.033 0.000 1.181 55 A CA 1.711 53.789 52.037 0.068 0.000 0.623 55 A CB -0.355 18.702 19.000 0.095 0.000 0.818 55 A HN 0.300 nan 8.150 nan 0.000 0.443 56 K N -1.058 119.375 120.400 0.054 0.000 2.057 56 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 56 K C 1.810 178.437 176.600 0.044 0.000 1.049 56 K CA 1.747 58.056 56.287 0.037 0.000 0.931 56 K CB -0.237 32.303 32.500 0.066 0.000 0.714 56 K HN 0.497 nan 8.250 nan 0.000 0.440 57 M N -0.503 119.142 119.600 0.074 0.000 2.686 57 M HA 0.027 4.507 4.480 -0.000 0.000 0.246 57 M C 0.634 176.945 176.300 0.019 0.000 1.096 57 M CA 0.781 56.118 55.300 0.063 0.000 1.076 57 M CB 0.532 33.195 32.600 0.106 0.000 1.504 57 M HN 0.410 nan 8.290 nan 0.000 0.524 58 G N 0.923 109.722 108.800 -0.003 0.000 2.171 58 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.238 58 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.238 58 G C 0.001 174.849 174.900 -0.086 0.000 1.039 58 G CA 0.005 45.075 45.100 -0.049 0.000 0.759 58 G HN 0.683 nan 8.290 nan 0.000 0.501 59 A N 0.044 122.836 122.820 -0.047 0.000 2.271 59 A HA 0.734 5.054 4.320 -0.000 0.000 0.288 59 A C 0.365 177.889 177.584 -0.099 0.000 1.094 59 A CA -0.553 51.461 52.037 -0.038 0.000 0.828 59 A CB 0.485 19.513 19.000 0.047 0.000 1.091 59 A HN 0.461 nan 8.150 nan 0.000 0.493 60 H N -0.022 119.080 119.070 0.054 0.000 2.580 60 H HA 0.459 5.015 4.556 -0.000 0.000 0.322 60 H C -0.709 174.665 175.328 0.076 0.000 1.082 60 H CA 0.173 56.260 56.048 0.064 0.000 1.383 60 H CB 1.090 30.886 29.762 0.056 0.000 1.450 60 H HN 0.330 nan 8.280 nan 0.000 0.505 61 V N 3.756 123.797 119.914 0.211 0.000 2.789 61 V HA 0.276 4.396 4.120 -0.000 0.000 0.311 61 V C -0.176 176.038 176.094 0.201 0.000 1.073 61 V CA -0.866 61.536 62.300 0.171 0.000 0.921 61 V CB 2.388 34.293 31.823 0.136 0.000 1.009 61 V HN 0.434 nan 8.190 nan 0.000 0.426 62 V N 4.453 124.480 119.914 0.187 0.000 2.409 62 V HA 0.490 4.610 4.120 -0.000 0.000 0.290 62 V C -0.206 176.052 176.094 0.273 0.000 1.017 62 V CA -0.594 61.845 62.300 0.231 0.000 0.841 62 V CB 1.897 33.813 31.823 0.154 0.000 1.003 62 V HN 0.791 nan 8.190 nan 0.000 0.426 63 V N 2.038 122.112 119.914 0.267 0.000 2.612 63 V HA 0.925 5.045 4.120 -0.000 0.000 0.301 63 V C -0.097 176.124 176.094 0.211 0.000 1.046 63 V CA -0.228 62.195 62.300 0.206 0.000 0.946 63 V CB 1.733 33.636 31.823 0.135 0.000 1.003 63 V HN 0.817 nan 8.190 nan 0.000 0.459 64 T N 2.102 116.689 114.554 0.056 0.000 2.933 64 T HA 0.860 5.210 4.350 -0.000 0.000 0.305 64 T C -0.556 174.103 174.700 -0.069 0.000 1.092 64 T CA 0.435 62.498 62.100 -0.062 0.000 1.008 64 T CB 1.421 69.973 68.868 -0.525 0.000 1.102 64 T HN 1.965 nan 8.240 nan 0.000 0.469 65 A N 3.554 126.356 122.820 -0.031 0.000 2.493 65 A HA 0.649 4.969 4.320 -0.000 0.000 0.300 65 A C 0.548 178.103 177.584 -0.049 0.000 1.152 65 A CA -0.634 51.377 52.037 -0.044 0.000 0.643 65 A CB 0.699 19.684 19.000 -0.024 0.000 1.316 65 A HN 0.782 nan 8.150 nan 0.000 0.469 66 R N 0.121 120.585 120.500 -0.060 0.000 2.075 66 R HA 0.050 4.390 4.340 -0.000 0.000 0.226 66 R C 0.888 177.160 176.300 -0.048 0.000 1.114 66 R CA 1.285 57.337 56.100 -0.078 0.000 0.972 66 R CB -0.121 30.139 30.300 -0.068 0.000 0.869 66 R HN 0.551 nan 8.270 nan 0.000 0.437 67 S N 1.332 117.010 115.700 -0.037 0.000 2.437 67 S HA 0.019 4.489 4.470 -0.000 0.000 0.304 67 S C 0.977 175.544 174.600 -0.055 0.000 1.167 67 S CA -0.152 58.024 58.200 -0.040 0.000 1.106 67 S CB 0.570 63.745 63.200 -0.041 0.000 1.099 67 S HN 0.180 nan 8.310 nan 0.000 0.524 68 K N 3.657 124.034 120.400 -0.038 0.000 2.097 68 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 68 K C 1.379 177.866 176.600 -0.187 0.000 1.049 68 K CA 1.734 57.989 56.287 -0.054 0.000 0.933 68 K CB 0.039 32.571 32.500 0.053 0.000 0.717 68 K HN 0.582 nan 8.250 nan 0.000 0.442 69 E N -0.441 119.693 120.200 -0.111 0.000 2.072 69 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 69 E C 1.930 178.453 176.600 -0.128 0.000 0.982 69 E CA 1.862 58.198 56.400 -0.106 0.000 0.803 69 E CB -0.332 29.334 29.700 -0.056 0.000 0.755 69 E HN 0.504 nan 8.360 nan 0.000 0.453 70 T N -1.330 113.158 114.554 -0.110 0.000 3.067 70 T HA 0.089 4.439 4.350 -0.000 0.000 0.261 70 T C 1.826 176.454 174.700 -0.121 0.000 1.110 70 T CA 0.247 62.292 62.100 -0.091 0.000 1.113 70 T CB -0.146 68.685 68.868 -0.061 0.000 0.917 70 T HN 0.009 nan 8.240 nan 0.000 0.499 71 L N 0.264 121.364 121.223 -0.204 0.000 2.109 71 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 71 L C 3.102 179.761 176.870 -0.352 0.000 1.086 71 L CA 1.126 55.813 54.840 -0.253 0.000 0.760 71 L CB -0.435 41.447 42.059 -0.295 0.000 0.910 71 L HN 0.288 nan 8.230 nan 0.000 0.437 72 Q N -0.116 119.387 119.800 -0.494 0.000 2.124 72 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 72 Q C 2.120 178.063 176.000 -0.094 0.000 0.977 72 Q CA 1.464 57.076 55.803 -0.320 0.000 0.850 72 Q CB 0.034 28.623 28.738 -0.248 0.000 0.901 72 Q HN 0.429 nan 8.270 nan 0.000 0.429 73 K N -0.250 120.108 120.400 -0.069 0.000 2.103 73 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 73 K C 2.053 178.707 176.600 0.091 0.000 1.052 73 K CA 1.026 57.318 56.287 0.009 0.000 0.945 73 K CB 0.071 32.568 32.500 -0.005 0.000 0.722 73 K HN 0.016 nan 8.250 nan 0.000 0.443 74 V N 1.034 120.995 119.914 0.079 0.000 2.295 74 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 74 V C 2.264 178.490 176.094 0.221 0.000 1.049 74 V CA 1.504 63.912 62.300 0.181 0.000 1.024 74 V CB -0.355 31.486 31.823 0.030 0.000 0.648 74 V HN 0.069 nan 8.190 nan 0.000 0.447 75 V N 0.026 120.014 119.914 0.125 0.000 2.287 75 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 75 V C 2.592 178.748 176.094 0.104 0.000 1.053 75 V CA 2.436 64.812 62.300 0.126 0.000 1.027 75 V CB -0.752 31.159 31.823 0.146 0.000 0.646 75 V HN 0.565 nan 8.190 nan 0.000 0.447 76 S N -1.115 114.640 115.700 0.092 0.000 2.359 76 S HA -0.285 4.185 4.470 -0.000 0.000 0.224 76 S C 1.975 176.618 174.600 0.071 0.000 1.035 76 S CA 2.018 60.258 58.200 0.067 0.000 1.018 76 S CB -0.486 62.750 63.200 0.060 0.000 0.876 76 S HN 0.770 nan 8.310 nan 0.000 0.448 77 H N 0.222 119.303 119.070 0.018 0.000 2.387 77 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 77 H C 2.200 177.492 175.328 -0.060 0.000 1.090 77 H CA 1.392 57.401 56.048 -0.066 0.000 1.332 77 H CB -0.544 29.128 29.762 -0.150 0.000 1.386 77 H HN 0.364 nan 8.280 nan 0.000 0.516 78 C N -0.171 119.202 119.300 0.123 0.000 2.432 78 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 78 C C 2.867 177.846 174.990 -0.019 0.000 1.249 78 C CA 0.970 60.045 59.018 0.095 0.000 1.725 78 C CB -1.101 26.741 27.740 0.169 0.000 2.028 78 C HN 0.543 nan 8.230 nan 0.000 0.477 79 L N 0.358 121.568 121.223 -0.023 0.000 2.017 79 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 79 L C 2.579 179.397 176.870 -0.087 0.000 1.073 79 L CA 1.660 56.472 54.840 -0.047 0.000 0.745 79 L CB -0.796 41.243 42.059 -0.034 0.000 0.894 79 L HN 0.400 nan 8.230 nan 0.000 0.432 80 E N 0.310 120.430 120.200 -0.132 0.000 2.058 80 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 80 E C 2.234 178.705 176.600 -0.215 0.000 0.997 80 E CA 1.206 57.497 56.400 -0.182 0.000 0.801 80 E CB -0.199 29.349 29.700 -0.253 0.000 0.746 80 E HN 0.395 nan 8.360 nan 0.000 0.450 81 L N -0.718 120.334 121.223 -0.285 0.000 2.450 81 L HA -0.050 4.290 4.340 -0.000 0.000 0.224 81 L C 1.201 178.000 176.870 -0.119 0.000 1.149 81 L CA 0.723 55.425 54.840 -0.229 0.000 0.816 81 L CB -0.129 41.782 42.059 -0.246 0.000 0.932 81 L HN 0.393 nan 8.230 nan 0.000 0.449 82 G N -0.621 108.121 108.800 -0.097 0.000 2.173 82 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.174 82 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.174 82 G C 0.246 175.111 174.900 -0.058 0.000 1.025 82 G CA -0.288 44.771 45.100 -0.068 0.000 0.706 82 G HN 0.461 nan 8.290 nan 0.000 0.499 83 A N -0.163 122.625 122.820 -0.053 0.000 2.448 83 A HA 0.778 5.098 4.320 -0.000 0.000 0.239 83 A C 1.845 179.366 177.584 -0.106 0.000 1.080 83 A CA 0.993 52.996 52.037 -0.058 0.000 0.779 83 A CB 0.283 19.271 19.000 -0.021 0.000 1.026 83 A HN 1.855 nan 8.150 nan 0.000 0.499 84 A N 1.083 123.774 122.820 -0.215 0.000 1.873 84 A HA 0.308 4.628 4.320 -0.000 0.000 0.215 84 A C 1.306 178.785 177.584 -0.175 0.000 1.186 84 A CA 1.964 53.785 52.037 -0.361 0.000 0.616 84 A CB -0.620 17.798 19.000 -0.970 0.000 0.823 84 A HN 2.166 nan 8.150 nan 0.000 0.442 85 S N -3.603 112.062 115.700 -0.059 0.000 2.615 85 S HA 0.723 5.193 4.470 -0.000 0.000 0.269 85 S C -0.895 173.752 174.600 0.078 0.000 1.161 85 S CA -0.067 58.203 58.200 0.117 0.000 0.817 85 S CB 1.212 64.647 63.200 0.391 0.000 1.131 85 S HN 1.759 nan 8.310 nan 0.000 0.467 86 A N 1.494 124.278 122.820 -0.061 0.000 2.491 86 A HA 0.771 5.091 4.320 -0.000 0.000 0.293 86 A C -1.283 176.153 177.584 -0.247 0.000 1.047 86 A CA -0.628 51.392 52.037 -0.028 0.000 0.735 86 A CB 0.944 19.954 19.000 0.017 0.000 1.281 86 A HN 0.883 nan 8.150 nan 0.000 0.398 87 H N 0.598 119.756 119.070 0.146 0.000 2.980 87 H HA 0.568 5.124 4.556 -0.000 0.000 0.367 87 H C -1.439 174.019 175.328 0.216 0.000 1.206 87 H CA -0.208 55.926 56.048 0.144 0.000 1.126 87 H CB 2.229 32.022 29.762 0.053 0.000 1.838 87 H HN 0.833 nan 8.280 nan 0.000 0.552 88 Y N -0.359 120.081 120.300 0.233 0.000 2.562 88 Y HA 0.760 5.310 4.550 -0.000 0.000 0.343 88 Y C -1.255 174.781 175.900 0.226 0.000 1.025 88 Y CA -1.115 57.105 58.100 0.200 0.000 1.082 88 Y CB 1.433 39.970 38.460 0.129 0.000 1.264 88 Y HN 0.402 nan 8.280 nan 0.000 0.478 89 I N 2.735 123.459 120.570 0.257 0.000 2.512 89 I HA 0.601 4.771 4.170 -0.000 0.000 0.287 89 I C -0.757 175.563 176.117 0.339 0.000 1.069 89 I CA -1.148 60.285 61.300 0.222 0.000 1.056 89 I CB 2.042 40.292 38.000 0.418 0.000 1.229 89 I HN 0.939 nan 8.210 nan 0.000 0.429 90 A N 4.566 127.552 122.820 0.277 0.000 2.331 90 A HA 0.942 5.262 4.320 -0.000 0.000 0.283 90 A C 0.204 177.689 177.584 -0.166 0.000 1.142 90 A CA 0.021 52.142 52.037 0.139 0.000 0.812 90 A CB 0.746 19.844 19.000 0.165 0.000 1.074 90 A HN 0.969 nan 8.150 nan 0.000 0.497 91 G N -0.474 108.063 108.800 -0.438 0.000 2.338 91 G HA2 0.469 4.429 3.960 -0.000 0.000 0.295 91 G HA3 0.469 4.429 3.960 -0.000 0.000 0.295 91 G C -0.799 173.648 174.900 -0.756 0.000 1.461 91 G CA 0.105 44.530 45.100 -1.125 0.000 0.817 91 G HN 1.029 nan 8.290 nan 0.000 0.556 92 T N 0.969 115.151 114.554 -0.620 0.000 2.767 92 T HA 0.430 4.780 4.350 -0.000 0.000 0.284 92 T C 1.436 176.114 174.700 -0.038 0.000 0.973 92 T CA -0.580 61.387 62.100 -0.222 0.000 0.996 92 T CB 0.536 69.325 68.868 -0.132 0.000 0.927 92 T HN 0.357 nan 8.240 nan 0.000 0.456 93 M N 3.637 123.243 119.600 0.010 0.000 2.691 93 M HA 0.096 4.576 4.480 -0.000 0.000 0.227 93 M C 1.499 177.863 176.300 0.106 0.000 1.120 93 M CA 0.626 55.966 55.300 0.068 0.000 1.034 93 M CB -0.799 31.724 32.600 -0.128 0.000 1.675 93 M HN 0.752 nan 8.290 nan 0.000 0.514 94 E N 0.291 120.534 120.200 0.072 0.000 2.107 94 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 94 E C 0.480 177.122 176.600 0.070 0.000 0.982 94 E CA 0.523 56.961 56.400 0.064 0.000 0.809 94 E CB 0.121 29.847 29.700 0.043 0.000 0.756 94 E HN 0.329 nan 8.360 nan 0.000 0.459 95 D N 0.256 120.705 120.400 0.082 0.000 2.352 95 D HA -0.003 4.637 4.640 -0.000 0.000 0.245 95 D C 0.806 177.192 176.300 0.142 0.000 1.224 95 D CA -0.024 54.037 54.000 0.103 0.000 0.879 95 D CB 0.776 41.634 40.800 0.098 0.000 1.057 95 D HN -0.115 nan 8.370 nan 0.000 0.491 96 M N 2.379 122.035 119.600 0.094 0.000 2.394 96 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 96 M C 1.634 177.977 176.300 0.072 0.000 1.073 96 M CA 0.810 56.154 55.300 0.073 0.000 1.111 96 M CB -0.991 31.633 32.600 0.039 0.000 1.401 96 M HN 0.319 nan 8.290 nan 0.000 0.448 97 T N 0.166 114.774 114.554 0.091 0.000 2.857 97 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 97 T C 1.553 176.323 174.700 0.117 0.000 1.048 97 T CA 0.857 63.008 62.100 0.084 0.000 1.139 97 T CB -0.412 68.507 68.868 0.084 0.000 0.874 97 T HN 0.296 nan 8.240 nan 0.000 0.455 98 F N 2.636 122.603 119.950 0.028 0.000 2.113 98 F HA 0.134 4.661 4.527 -0.000 0.000 0.297 98 F C 2.495 178.339 175.800 0.073 0.000 1.103 98 F CA 0.754 58.778 58.000 0.040 0.000 1.248 98 F CB -0.880 38.127 39.000 0.012 0.000 0.999 98 F HN 0.142 nan 8.300 nan 0.000 0.475 99 A N 0.109 122.882 122.820 -0.077 0.000 1.903 99 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 99 A C 2.283 179.805 177.584 -0.105 0.000 1.191 99 A CA 2.248 54.204 52.037 -0.135 0.000 0.638 99 A CB -1.211 17.797 19.000 0.012 0.000 0.823 99 A HN 0.626 nan 8.150 nan 0.000 0.451 100 E N -0.960 119.203 120.200 -0.061 0.000 2.047 100 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 100 E C 2.304 178.851 176.600 -0.089 0.000 0.987 100 E CA 1.115 57.485 56.400 -0.051 0.000 0.799 100 E CB -0.228 29.461 29.700 -0.019 0.000 0.752 100 E HN 0.742 nan 8.360 nan 0.000 0.449 101 Q N -0.017 119.727 119.800 -0.092 0.000 2.077 101 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 101 Q C 2.140 178.043 176.000 -0.161 0.000 0.989 101 Q CA 1.902 57.653 55.803 -0.087 0.000 0.853 101 Q CB -0.351 28.388 28.738 0.003 0.000 0.907 101 Q HN 0.369 nan 8.270 nan 0.000 0.418 102 F N 0.807 120.459 119.950 -0.497 0.000 2.069 102 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 102 F C 2.029 177.667 175.800 -0.269 0.000 1.113 102 F CA 1.706 59.401 58.000 -0.507 0.000 1.214 102 F CB -0.658 37.803 39.000 -0.898 0.000 0.978 102 F HN -0.081 nan 8.300 nan 0.000 0.474 103 V N 0.910 120.535 119.914 -0.481 0.000 2.392 103 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 103 V C 2.779 178.644 176.094 -0.381 0.000 1.059 103 V CA 1.856 63.868 62.300 -0.480 0.000 1.051 103 V CB -1.713 30.002 31.823 -0.180 0.000 0.658 103 V HN 0.574 nan 8.190 nan 0.000 0.455 104 A N -0.927 121.734 122.820 -0.266 0.000 1.845 104 A HA -0.293 4.027 4.320 -0.000 0.000 0.215 104 A C 2.176 179.627 177.584 -0.221 0.000 1.195 104 A CA 2.025 53.946 52.037 -0.194 0.000 0.616 104 A CB -0.577 18.345 19.000 -0.129 0.000 0.832 104 A HN 0.574 nan 8.150 nan 0.000 0.443 105 Q N -0.662 118.994 119.800 -0.239 0.000 2.061 105 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 105 Q C 2.434 178.258 176.000 -0.294 0.000 0.984 105 Q CA 1.716 57.386 55.803 -0.221 0.000 0.846 105 Q CB -0.437 28.205 28.738 -0.160 0.000 0.902 105 Q HN 0.690 nan 8.270 nan 0.000 0.421 106 A N 0.629 123.167 122.820 -0.470 0.000 1.883 106 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 106 A C 2.283 179.686 177.584 -0.302 0.000 1.186 106 A CA 1.819 53.575 52.037 -0.470 0.000 0.624 106 A CB -1.404 17.096 19.000 -0.833 0.000 0.822 106 A HN 0.520 nan 8.150 nan 0.000 0.444 107 G N -0.659 107.972 108.800 -0.281 0.000 2.421 107 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 107 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 107 G C 1.674 176.474 174.900 -0.167 0.000 1.171 107 G CA 1.244 46.229 45.100 -0.192 0.000 0.775 107 G HN 0.569 nan 8.290 nan 0.000 0.543 108 K N -0.549 119.748 120.400 -0.171 0.000 2.032 108 K HA -0.043 4.277 4.320 -0.000 0.000 0.209 108 K C 2.494 178.992 176.600 -0.169 0.000 1.048 108 K CA 0.878 57.076 56.287 -0.149 0.000 0.927 108 K CB -0.236 32.183 32.500 -0.135 0.000 0.712 108 K HN 0.203 nan 8.250 nan 0.000 0.441 109 L N 0.651 121.745 121.223 -0.215 0.000 2.079 109 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 109 L C 2.155 178.889 176.870 -0.228 0.000 1.081 109 L CA 1.728 56.399 54.840 -0.283 0.000 0.752 109 L CB -0.232 41.587 42.059 -0.399 0.000 0.896 109 L HN 0.279 nan 8.230 nan 0.000 0.433 110 M N -1.945 117.545 119.600 -0.184 0.000 2.441 110 M HA 0.254 4.734 4.480 -0.000 0.000 0.244 110 M C 1.056 177.237 176.300 -0.198 0.000 1.122 110 M CA 0.553 55.739 55.300 -0.189 0.000 1.041 110 M CB 0.220 32.740 32.600 -0.134 0.000 1.438 110 M HN 0.309 nan 8.290 nan 0.000 0.484 111 G N 2.009 110.716 108.800 -0.155 0.000 2.314 111 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.292 111 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.292 111 G C 0.251 175.086 174.900 -0.107 0.000 1.059 111 G CA 0.154 45.179 45.100 -0.124 0.000 0.982 111 G HN 0.852 nan 8.290 nan 0.000 0.505 112 G N -1.871 106.867 108.800 -0.103 0.000 2.361 112 G HA2 0.512 4.472 3.960 -0.000 0.000 0.331 112 G HA3 0.512 4.472 3.960 -0.000 0.000 0.331 112 G C -1.436 173.420 174.900 -0.073 0.000 1.324 112 G CA -0.134 44.919 45.100 -0.079 0.000 0.984 112 G HN 1.693 nan 8.290 nan 0.000 0.586 113 L N 0.050 121.244 121.223 -0.049 0.000 2.505 113 L HA 0.703 5.043 4.340 -0.000 0.000 0.266 113 L C -0.122 176.743 176.870 -0.008 0.000 0.954 113 L CA -0.514 54.306 54.840 -0.032 0.000 0.852 113 L CB 2.014 44.046 42.059 -0.045 0.000 1.282 113 L HN 0.629 nan 8.230 nan 0.000 0.403 114 D N 3.760 124.166 120.400 0.011 0.000 2.379 114 D HA 0.194 4.834 4.640 -0.000 0.000 0.218 114 D C 0.007 176.324 176.300 0.029 0.000 1.006 114 D CA 0.721 54.735 54.000 0.023 0.000 0.893 114 D CB 0.823 41.645 40.800 0.036 0.000 1.019 114 D HN 0.438 nan 8.370 nan 0.000 0.503 115 M N 1.028 120.646 119.600 0.030 0.000 2.371 115 M HA 0.336 4.816 4.480 -0.000 0.000 0.287 115 M C -2.264 174.051 176.300 0.025 0.000 1.149 115 M CA -0.807 54.511 55.300 0.030 0.000 0.929 115 M CB 2.814 35.436 32.600 0.036 0.000 1.683 115 M HN -0.161 nan 8.290 nan 0.000 0.470 116 L N 6.639 127.871 121.223 0.016 0.000 2.345 116 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 116 L C -1.793 175.062 176.870 -0.026 0.000 0.999 116 L CA -0.099 54.747 54.840 0.010 0.000 0.849 116 L CB 1.262 43.332 42.059 0.018 0.000 1.220 116 L HN 0.688 nan 8.230 nan 0.000 0.422 117 I N 6.452 127.007 120.570 -0.025 0.000 2.306 117 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 117 I C -0.630 175.418 176.117 -0.116 0.000 1.036 117 I CA -0.452 60.809 61.300 -0.065 0.000 1.221 117 I CB 0.941 38.921 38.000 -0.033 0.000 1.385 117 I HN 0.466 nan 8.210 nan 0.000 0.472 118 L N 6.713 127.789 121.223 -0.244 0.000 2.268 118 L HA 0.352 4.692 4.340 -0.000 0.000 0.289 118 L C 1.020 177.680 176.870 -0.350 0.000 1.064 118 L CA 0.021 54.558 54.840 -0.505 0.000 0.824 118 L CB 0.331 41.750 42.059 -1.066 0.000 1.202 118 L HN 0.676 nan 8.230 nan 0.000 0.433 119 N N 1.282 119.894 118.700 -0.148 0.000 2.266 119 N HA -0.034 4.706 4.740 -0.000 0.000 0.217 119 N C 0.388 175.962 175.510 0.107 0.000 1.211 119 N CA -0.283 52.776 53.050 0.016 0.000 0.881 119 N CB 0.585 39.080 38.487 0.014 0.000 1.153 119 N HN 0.799 nan 8.380 nan 0.000 0.489 120 H N 1.111 120.248 119.070 0.113 0.000 2.771 120 H HA 0.438 4.994 4.556 -0.000 0.000 0.364 120 H C 0.298 175.763 175.328 0.228 0.000 1.133 120 H CA -0.143 55.992 56.048 0.145 0.000 1.423 120 H CB 0.521 30.340 29.762 0.096 0.000 1.425 120 H HN 0.134 nan 8.280 nan 0.000 0.606 121 I N -1.485 119.202 120.570 0.196 0.000 2.994 121 I HA 0.405 4.575 4.170 -0.000 0.000 0.306 121 I C -0.135 176.083 176.117 0.170 0.000 1.195 121 I CA -1.349 60.037 61.300 0.144 0.000 1.001 121 I CB 2.281 40.373 38.000 0.152 0.000 1.244 121 I HN 0.713 nan 8.210 nan 0.000 0.437 122 T N 1.865 116.506 114.554 0.144 0.000 2.900 122 T HA 0.176 4.526 4.350 -0.000 0.000 0.307 122 T C 0.269 175.053 174.700 0.139 0.000 1.065 122 T CA -0.249 61.930 62.100 0.132 0.000 1.105 122 T CB -0.012 68.918 68.868 0.103 0.000 0.979 122 T HN 0.656 nan 8.240 nan 0.000 0.544 123 N N 3.055 121.828 118.700 0.122 0.000 2.359 123 N HA 0.099 4.839 4.740 -0.000 0.000 0.261 123 N C -0.111 175.486 175.510 0.145 0.000 1.267 123 N CA 0.431 53.541 53.050 0.100 0.000 0.864 123 N CB 0.596 39.125 38.487 0.071 0.000 1.063 123 N HN 0.667 nan 8.380 nan 0.000 0.474 124 T N -0.768 113.842 114.554 0.094 0.000 2.916 124 T HA 0.600 4.950 4.350 -0.000 0.000 0.305 124 T C -0.610 174.072 174.700 -0.030 0.000 1.119 124 T CA -0.690 61.464 62.100 0.090 0.000 1.008 124 T CB 0.888 69.855 68.868 0.165 0.000 1.129 124 T HN 0.497 nan 8.240 nan 0.000 0.480 125 S N 3.187 118.851 115.700 -0.061 0.000 2.745 125 S HA 0.768 5.238 4.470 -0.000 0.000 0.306 125 S C -0.840 173.717 174.600 -0.073 0.000 1.137 125 S CA -1.077 57.078 58.200 -0.076 0.000 0.900 125 S CB 0.870 64.031 63.200 -0.065 0.000 1.176 125 S HN 0.763 nan 8.310 nan 0.000 0.520 126 L N 2.033 123.217 121.223 -0.066 0.000 2.281 126 L HA 0.560 4.900 4.340 -0.000 0.000 0.285 126 L C -0.065 176.794 176.870 -0.018 0.000 1.074 126 L CA -0.364 54.451 54.840 -0.042 0.000 0.817 126 L CB 0.016 42.048 42.059 -0.046 0.000 1.168 126 L HN 0.649 nan 8.230 nan 0.000 0.434 127 N N 3.039 121.741 118.700 0.002 0.000 2.598 127 N HA 0.434 5.174 4.740 -0.000 0.000 0.263 127 N C -1.028 174.504 175.510 0.037 0.000 1.254 127 N CA -0.693 52.364 53.050 0.013 0.000 0.863 127 N CB 2.513 40.992 38.487 -0.015 0.000 1.586 127 N HN 0.352 nan 8.380 nan 0.000 0.491 128 L N 0.961 122.215 121.223 0.051 0.000 2.452 128 L HA 0.259 4.599 4.340 -0.000 0.000 0.267 128 L C 0.309 177.199 176.870 0.033 0.000 1.188 128 L CA -0.220 54.665 54.840 0.075 0.000 0.821 128 L CB 0.149 42.260 42.059 0.086 0.000 1.102 128 L HN 0.490 nan 8.230 nan 0.000 0.470 129 F N 2.042 121.952 119.950 -0.067 0.000 2.434 129 F HA 0.172 4.699 4.527 -0.000 0.000 0.358 129 F C 0.976 176.725 175.800 -0.086 0.000 1.136 129 F CA -0.401 57.521 58.000 -0.130 0.000 1.157 129 F CB 0.139 39.108 39.000 -0.052 0.000 1.167 129 F HN 0.500 nan 8.300 nan 0.000 0.539 130 H N 2.140 120.899 119.070 -0.519 0.000 2.276 130 H HA 0.204 4.760 4.556 -0.000 0.000 0.324 130 H C 0.377 175.266 175.328 -0.732 0.000 1.093 130 H CA 0.828 56.605 56.048 -0.451 0.000 1.539 130 H CB -0.118 29.506 29.762 -0.229 0.000 1.479 130 H HN 0.402 nan 8.280 nan 0.000 0.582 131 D N -1.285 118.831 120.400 -0.472 0.000 2.740 131 D HA 0.036 4.676 4.640 -0.000 0.000 0.305 131 D C -0.566 175.609 176.300 -0.209 0.000 1.583 131 D CA -0.389 53.387 54.000 -0.373 0.000 0.790 131 D CB -0.704 40.039 40.800 -0.095 0.000 1.187 131 D HN 0.264 nan 8.370 nan 0.000 0.447 132 D N 1.125 121.328 120.400 -0.329 0.000 2.608 132 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 132 D C 1.316 177.773 176.300 0.261 0.000 1.123 132 D CA -0.216 53.804 54.000 0.034 0.000 1.030 132 D CB -0.058 40.750 40.800 0.013 0.000 1.093 132 D HN 0.277 nan 8.370 nan 0.000 0.497 133 I N 0.644 121.355 120.570 0.234 0.000 2.315 133 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 133 I C 2.147 178.390 176.117 0.210 0.000 1.117 133 I CA 0.723 62.173 61.300 0.250 0.000 1.404 133 I CB -0.301 37.809 38.000 0.183 0.000 1.071 133 I HN 0.365 nan 8.210 nan 0.000 0.419 134 H N 0.204 119.353 119.070 0.131 0.000 2.390 134 H HA -0.307 4.249 4.556 -0.000 0.000 0.298 134 H C 2.290 177.708 175.328 0.150 0.000 1.106 134 H CA 2.367 58.485 56.048 0.117 0.000 1.297 134 H CB -0.131 29.692 29.762 0.102 0.000 1.375 134 H HN 0.427 nan 8.280 nan 0.000 0.509 135 H N -0.696 118.410 119.070 0.060 0.000 2.363 135 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 135 H C 2.280 177.612 175.328 0.006 0.000 1.074 135 H CA 1.662 57.720 56.048 0.017 0.000 1.354 135 H CB -0.337 29.488 29.762 0.105 0.000 1.397 135 H HN 0.236 nan 8.280 nan 0.000 0.516 136 V N 0.860 120.779 119.914 0.008 0.000 2.332 136 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 136 V C 2.681 178.705 176.094 -0.117 0.000 1.055 136 V CA 2.210 64.459 62.300 -0.086 0.000 1.038 136 V CB -0.543 31.270 31.823 -0.015 0.000 0.651 136 V HN 0.388 nan 8.190 nan 0.000 0.450 137 R N 0.094 120.547 120.500 -0.079 0.000 2.066 137 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 137 R C 2.498 178.729 176.300 -0.115 0.000 1.131 137 R CA 1.799 57.852 56.100 -0.078 0.000 0.955 137 R CB -0.211 30.060 30.300 -0.048 0.000 0.851 137 R HN 0.454 nan 8.270 nan 0.000 0.432 138 K N -0.157 120.127 120.400 -0.193 0.000 2.097 138 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 138 K C 1.965 178.488 176.600 -0.128 0.000 1.050 138 K CA 1.606 57.791 56.287 -0.170 0.000 0.938 138 K CB 0.053 32.415 32.500 -0.231 0.000 0.718 138 K HN 0.071 nan 8.250 nan 0.000 0.442 139 S N 0.818 116.389 115.700 -0.214 0.000 2.359 139 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 139 S C 1.866 176.400 174.600 -0.110 0.000 1.035 139 S CA 1.335 59.418 58.200 -0.195 0.000 1.018 139 S CB -0.134 62.877 63.200 -0.315 0.000 0.876 139 S HN 0.269 nan 8.310 nan 0.000 0.448 140 M N 1.444 120.990 119.600 -0.090 0.000 2.086 140 M HA -0.034 4.446 4.480 -0.000 0.000 0.261 140 M C 2.116 178.452 176.300 0.060 0.000 1.067 140 M CA 1.340 56.637 55.300 -0.005 0.000 1.116 140 M CB -1.493 31.101 32.600 -0.010 0.000 1.348 140 M HN 0.237 nan 8.290 nan 0.000 0.407 141 E N -0.047 120.161 120.200 0.014 0.000 2.038 141 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 141 E C 2.272 178.895 176.600 0.037 0.000 1.000 141 E CA 1.472 57.884 56.400 0.021 0.000 0.803 141 E CB -0.475 29.230 29.700 0.007 0.000 0.750 141 E HN 0.348 nan 8.360 nan 0.000 0.448 142 V N 2.168 122.106 119.914 0.040 0.000 2.331 142 V HA -0.155 3.965 4.120 -0.000 0.000 0.242 142 V C 1.794 177.917 176.094 0.049 0.000 1.034 142 V CA 1.552 63.920 62.300 0.112 0.000 1.027 142 V CB -0.537 31.361 31.823 0.125 0.000 0.667 142 V HN 0.139 nan 8.190 nan 0.000 0.457 143 N N -0.555 118.090 118.700 -0.092 0.000 2.331 143 N HA -0.069 4.671 4.740 -0.000 0.000 0.180 143 N C 1.347 176.496 175.510 -0.602 0.000 1.019 143 N CA 1.318 54.161 53.050 -0.345 0.000 0.881 143 N CB -0.117 38.217 38.487 -0.254 0.000 0.972 143 N HN 0.587 nan 8.380 nan 0.000 0.435 144 F N -0.036 119.668 119.950 -0.410 0.000 2.495 144 F HA 0.286 4.813 4.527 -0.000 0.000 0.271 144 F C 1.810 177.521 175.800 -0.148 0.000 0.889 144 F CA -0.300 57.501 58.000 -0.332 0.000 1.129 144 F CB -0.738 38.123 39.000 -0.231 0.000 1.169 144 F HN -0.172 nan 8.300 nan 0.000 0.781 145 L N 1.009 122.000 121.223 -0.388 0.000 2.127 145 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 145 L C 2.501 179.219 176.870 -0.254 0.000 1.089 145 L CA 2.312 56.856 54.840 -0.494 0.000 0.757 145 L CB -0.736 41.218 42.059 -0.174 0.000 0.899 145 L HN 0.457 nan 8.230 nan 0.000 0.434 146 S N -2.471 113.219 115.700 -0.017 0.000 2.428 146 S HA -0.164 4.306 4.470 -0.000 0.000 0.230 146 S C 1.967 176.704 174.600 0.229 0.000 1.014 146 S CA 0.568 58.850 58.200 0.136 0.000 0.957 146 S CB -0.827 62.545 63.200 0.287 0.000 0.784 146 S HN 0.413 nan 8.310 nan 0.000 0.499 147 Y N 2.313 122.598 120.300 -0.025 0.000 2.181 147 Y HA -0.009 4.541 4.550 -0.000 0.000 0.288 147 Y C 2.736 178.689 175.900 0.088 0.000 1.146 147 Y CA 0.083 58.221 58.100 0.064 0.000 1.164 147 Y CB -1.025 37.487 38.460 0.085 0.000 0.982 147 Y HN 0.136 nan 8.280 nan 0.000 0.515 148 V N -1.222 118.671 119.914 -0.036 0.000 2.270 148 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 148 V C 2.368 178.419 176.094 -0.071 0.000 1.043 148 V CA 1.585 63.737 62.300 -0.247 0.000 1.014 148 V CB -1.161 30.185 31.823 -0.794 0.000 0.645 148 V HN 0.186 nan 8.190 nan 0.000 0.447 149 V N 0.018 119.887 119.914 -0.074 0.000 2.282 149 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 149 V C 2.360 178.473 176.094 0.031 0.000 1.057 149 V CA 2.284 64.575 62.300 -0.016 0.000 1.032 149 V CB -0.657 31.161 31.823 -0.008 0.000 0.645 149 V HN 0.449 nan 8.190 nan 0.000 0.447 150 L N -0.642 120.621 121.223 0.066 0.000 2.131 150 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 150 L C 2.594 179.518 176.870 0.089 0.000 1.092 150 L CA 1.806 56.691 54.840 0.076 0.000 0.759 150 L CB -0.884 41.226 42.059 0.086 0.000 0.903 150 L HN 0.354 nan 8.230 nan 0.000 0.435 151 T N -0.615 114.023 114.554 0.140 0.000 2.668 151 T HA -0.162 4.188 4.350 -0.000 0.000 0.262 151 T C 2.016 176.796 174.700 0.134 0.000 1.045 151 T CA 1.495 63.709 62.100 0.190 0.000 1.152 151 T CB -0.238 68.832 68.868 0.337 0.000 0.864 151 T HN 0.033 nan 8.240 nan 0.000 0.419 152 V N 1.855 121.832 119.914 0.105 0.000 2.317 152 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 152 V C 2.826 178.944 176.094 0.040 0.000 1.065 152 V CA 1.929 64.273 62.300 0.073 0.000 1.049 152 V CB -1.183 30.669 31.823 0.049 0.000 0.651 152 V HN 0.559 nan 8.190 nan 0.000 0.450 153 A N -0.524 122.312 122.820 0.026 0.000 1.929 153 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 153 A C 2.317 179.894 177.584 -0.013 0.000 1.176 153 A CA 1.784 53.818 52.037 -0.004 0.000 0.628 153 A CB -0.525 18.464 19.000 -0.019 0.000 0.816 153 A HN 0.581 nan 8.150 nan 0.000 0.444 154 A N -0.978 121.847 122.820 0.009 0.000 2.021 154 A HA 0.210 4.530 4.320 -0.000 0.000 0.216 154 A C 1.956 179.544 177.584 0.007 0.000 1.163 154 A CA 1.103 53.139 52.037 -0.002 0.000 0.676 154 A CB -0.444 18.567 19.000 0.017 0.000 0.818 154 A HN 0.460 nan 8.150 nan 0.000 0.453 155 L N 0.610 121.851 121.223 0.031 0.000 2.043 155 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 155 L C -0.745 176.113 176.870 -0.021 0.000 1.075 155 L CA 2.430 57.283 54.840 0.022 0.000 0.752 155 L CB -1.106 40.978 42.059 0.041 0.000 0.891 155 L HN 0.168 nan 8.230 nan 0.000 0.432 156 P HA -0.202 nan 4.420 nan 0.000 0.215 156 P C 2.008 179.285 177.300 -0.038 0.000 1.157 156 P CA 1.830 64.907 63.100 -0.037 0.000 0.874 156 P CB -0.097 31.582 31.700 -0.035 0.000 0.790 157 M N -1.938 117.640 119.600 -0.037 0.000 2.229 157 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 157 M C 1.959 178.242 176.300 -0.028 0.000 1.063 157 M CA 1.477 56.753 55.300 -0.039 0.000 1.114 157 M CB -0.636 31.934 32.600 -0.050 0.000 1.387 157 M HN -0.059 nan 8.290 nan 0.000 0.420 158 L N -0.445 120.767 121.223 -0.018 0.000 2.179 158 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 158 L C 2.330 179.189 176.870 -0.019 0.000 1.096 158 L CA 0.994 55.831 54.840 -0.005 0.000 0.779 158 L CB -0.458 41.615 42.059 0.022 0.000 0.922 158 L HN 0.215 nan 8.230 nan 0.000 0.443 159 K N -0.137 120.237 120.400 -0.042 0.000 2.057 159 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 159 K C 2.163 178.739 176.600 -0.040 0.000 1.049 159 K CA 1.362 57.613 56.287 -0.059 0.000 0.931 159 K CB -0.094 32.357 32.500 -0.081 0.000 0.714 159 K HN 0.141 nan 8.250 nan 0.000 0.440 160 Q N 0.423 120.202 119.800 -0.035 0.000 2.181 160 Q HA -0.132 4.208 4.340 -0.000 0.000 0.205 160 Q C 1.654 177.641 176.000 -0.022 0.000 0.980 160 Q CA 1.995 57.780 55.803 -0.030 0.000 0.862 160 Q CB 0.155 28.874 28.738 -0.031 0.000 0.905 160 Q HN 0.332 nan 8.270 nan 0.000 0.429 161 S N -1.687 114.003 115.700 -0.017 0.000 2.559 161 S HA 0.160 4.630 4.470 -0.000 0.000 0.226 161 S C 0.055 174.655 174.600 -0.001 0.000 1.000 161 S CA -0.162 58.033 58.200 -0.008 0.000 0.948 161 S CB 0.281 63.478 63.200 -0.005 0.000 0.870 161 S HN 0.388 nan 8.310 nan 0.000 0.497 162 N N 1.892 120.589 118.700 -0.004 0.000 2.738 162 N HA -0.109 4.631 4.740 -0.000 0.000 0.249 162 N C 0.474 175.995 175.510 0.018 0.000 1.047 162 N CA 0.865 53.918 53.050 0.004 0.000 0.707 162 N CB -1.568 36.923 38.487 0.006 0.000 0.937 162 N HN 0.705 nan 8.380 nan 0.000 0.545 163 G N -0.761 108.051 108.800 0.020 0.000 2.489 163 G HA2 0.510 4.470 3.960 -0.000 0.000 0.271 163 G HA3 0.510 4.470 3.960 -0.000 0.000 0.271 163 G C -0.239 174.689 174.900 0.046 0.000 1.427 163 G CA -0.038 45.080 45.100 0.031 0.000 1.057 163 G HN 0.204 nan 8.290 nan 0.000 0.532 164 S N -1.168 114.559 115.700 0.046 0.000 2.536 164 S HA 0.540 5.010 4.470 -0.000 0.000 0.287 164 S C -0.660 173.967 174.600 0.046 0.000 1.101 164 S CA -0.321 57.909 58.200 0.049 0.000 0.950 164 S CB 1.418 64.639 63.200 0.035 0.000 1.056 164 S HN 0.407 nan 8.310 nan 0.000 0.481 165 I N 2.651 123.253 120.570 0.053 0.000 2.339 165 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 165 I C -0.848 175.241 176.117 -0.048 0.000 0.994 165 I CA -0.749 60.562 61.300 0.018 0.000 1.191 165 I CB 1.618 39.666 38.000 0.080 0.000 1.343 165 I HN 0.218 nan 8.210 nan 0.000 0.458 166 V N 7.456 127.318 119.914 -0.087 0.000 2.334 166 V HA 0.291 4.411 4.120 -0.000 0.000 0.281 166 V C -0.001 175.985 176.094 -0.180 0.000 1.016 166 V CA -0.660 61.571 62.300 -0.115 0.000 0.832 166 V CB 1.551 33.324 31.823 -0.083 0.000 0.999 166 V HN 0.393 nan 8.190 nan 0.000 0.439 167 V N 6.079 125.862 119.914 -0.219 0.000 2.350 167 V HA 0.317 4.437 4.120 -0.000 0.000 0.276 167 V C 0.131 176.161 176.094 -0.106 0.000 1.028 167 V CA -0.542 61.617 62.300 -0.234 0.000 0.860 167 V CB 1.784 33.337 31.823 -0.449 0.000 0.990 167 V HN 0.616 nan 8.190 nan 0.000 0.453 168 V N 5.006 124.905 119.914 -0.025 0.000 2.408 168 V HA 0.390 4.510 4.120 -0.000 0.000 0.267 168 V C 0.529 176.629 176.094 0.010 0.000 1.047 168 V CA 0.508 62.803 62.300 -0.008 0.000 0.937 168 V CB 1.112 32.938 31.823 0.006 0.000 0.999 168 V HN 0.934 nan 8.190 nan 0.000 0.472 169 S N 3.441 119.124 115.700 -0.029 0.000 2.855 169 S HA 0.830 5.300 4.470 -0.000 0.000 0.308 169 S C -0.232 174.361 174.600 -0.012 0.000 1.077 169 S CA -0.100 58.070 58.200 -0.050 0.000 0.896 169 S CB 2.018 65.169 63.200 -0.083 0.000 1.339 169 S HN 0.822 nan 8.310 nan 0.000 0.602 170 S N -0.778 114.911 115.700 -0.019 0.000 2.651 170 S HA 0.496 4.966 4.470 -0.000 0.000 0.279 170 S C 0.551 175.191 174.600 0.065 0.000 1.148 170 S CA -0.670 57.559 58.200 0.050 0.000 0.837 170 S CB 0.659 63.925 63.200 0.111 0.000 1.138 170 S HN 0.609 nan 8.310 nan 0.000 0.478 171 L N 1.801 123.095 121.223 0.119 0.000 2.265 171 L HA 0.007 4.347 4.340 -0.000 0.000 0.215 171 L C 2.579 179.637 176.870 0.313 0.000 1.117 171 L CA 1.476 56.446 54.840 0.217 0.000 0.782 171 L CB -0.596 41.649 42.059 0.309 0.000 0.914 171 L HN 0.825 nan 8.230 nan 0.000 0.441 172 A N -0.171 122.791 122.820 0.237 0.000 2.209 172 A HA 0.051 4.371 4.320 -0.000 0.000 0.212 172 A C 1.963 179.717 177.584 0.283 0.000 1.158 172 A CA 1.093 53.343 52.037 0.356 0.000 0.742 172 A CB -0.542 18.638 19.000 0.301 0.000 0.790 172 A HN 0.408 nan 8.150 nan 0.000 0.472 173 G N -1.648 107.164 108.800 0.021 0.000 3.434 173 G HA2 0.317 4.277 3.960 -0.000 0.000 0.258 173 G HA3 0.317 4.277 3.960 -0.000 0.000 0.258 173 G C 0.999 175.449 174.900 -0.752 0.000 1.128 173 G CA -0.010 44.917 45.100 -0.287 0.000 0.792 173 G HN 0.236 nan 8.290 nan 0.000 0.539 174 K N -0.631 119.491 120.400 -0.464 0.000 2.665 174 K HA 0.184 4.504 4.320 -0.000 0.000 0.197 174 K C 0.499 177.075 176.600 -0.039 0.000 1.463 174 K CA 0.467 56.531 56.287 -0.372 0.000 1.107 174 K CB 0.916 33.365 32.500 -0.086 0.000 1.584 174 K HN 0.285 nan 8.250 nan 0.000 0.558 175 V N -0.968 119.054 119.914 0.180 0.000 2.960 175 V HA 0.865 4.985 4.120 -0.000 0.000 0.315 175 V C -0.552 175.737 176.094 0.324 0.000 1.087 175 V CA -1.319 61.121 62.300 0.233 0.000 0.982 175 V CB 1.713 33.573 31.823 0.061 0.000 1.039 175 V HN 0.113 nan 8.190 nan 0.000 0.437 176 A N 2.512 125.432 122.820 0.167 0.000 2.328 176 A HA 0.759 5.079 4.320 -0.000 0.000 0.284 176 A C -1.042 176.549 177.584 0.011 0.000 1.160 176 A CA -0.210 51.900 52.037 0.122 0.000 0.818 176 A CB -0.112 18.895 19.000 0.011 0.000 1.087 176 A HN 0.902 nan 8.150 nan 0.000 0.504 177 Y N 2.685 123.044 120.300 0.097 0.000 2.393 177 Y HA 0.490 5.040 4.550 -0.000 0.000 0.341 177 Y C -1.742 174.193 175.900 0.059 0.000 0.988 177 Y CA -1.949 56.200 58.100 0.081 0.000 1.078 177 Y CB 1.710 40.231 38.460 0.102 0.000 1.203 177 Y HN 0.571 nan 8.280 nan 0.000 0.453 178 P HA 0.182 nan 4.420 nan 0.000 0.274 178 P C -0.087 177.294 177.300 0.135 0.000 1.246 178 P CA -0.067 63.109 63.100 0.126 0.000 0.795 178 P CB 0.998 32.752 31.700 0.091 0.000 1.006 179 M N -1.918 117.744 119.600 0.103 0.000 2.961 179 M HA -0.189 4.291 4.480 -0.000 0.000 0.198 179 M C 0.312 176.661 176.300 0.082 0.000 0.610 179 M CA 1.196 56.546 55.300 0.084 0.000 0.755 179 M CB -2.220 30.416 32.600 0.060 0.000 2.707 179 M HN 0.264 nan 8.290 nan 0.000 0.299 180 V N -3.646 116.337 119.914 0.115 0.000 2.841 180 V HA 0.723 4.843 4.120 -0.000 0.000 0.363 180 V C 1.403 177.602 176.094 0.175 0.000 1.330 180 V CA 0.201 62.589 62.300 0.147 0.000 1.207 180 V CB 0.020 31.930 31.823 0.144 0.000 1.318 180 V HN 0.354 nan 8.190 nan 0.000 0.603 181 A N 1.837 124.715 122.820 0.097 0.000 1.849 181 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 181 A C 2.475 180.031 177.584 -0.046 0.000 1.202 181 A CA 2.895 54.923 52.037 -0.015 0.000 0.629 181 A CB -0.991 17.935 19.000 -0.124 0.000 0.834 181 A HN 1.246 nan 8.150 nan 0.000 0.447 182 A N -1.609 121.198 122.820 -0.022 0.000 1.892 182 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 182 A C 2.212 179.777 177.584 -0.033 0.000 1.188 182 A CA 2.003 54.000 52.037 -0.067 0.000 0.631 182 A CB -1.002 17.971 19.000 -0.046 0.000 0.822 182 A HN 0.902 nan 8.150 nan 0.000 0.447 183 Y N 0.567 120.833 120.300 -0.057 0.000 2.145 183 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 183 Y C 2.895 178.788 175.900 -0.012 0.000 1.145 183 Y CA 1.980 60.057 58.100 -0.038 0.000 1.148 183 Y CB -0.579 37.889 38.460 0.014 0.000 0.981 183 Y HN 0.308 nan 8.280 nan 0.000 0.507 184 S N 0.162 115.911 115.700 0.082 0.000 2.359 184 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 184 S C 2.299 176.910 174.600 0.018 0.000 1.035 184 S CA 1.604 59.844 58.200 0.067 0.000 1.018 184 S CB -1.016 62.281 63.200 0.161 0.000 0.876 184 S HN 0.690 nan 8.310 nan 0.000 0.448 185 A N 1.222 123.987 122.820 -0.091 0.000 1.917 185 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 185 A C 2.499 179.998 177.584 -0.142 0.000 1.182 185 A CA 2.644 54.589 52.037 -0.154 0.000 0.633 185 A CB -1.390 17.490 19.000 -0.199 0.000 0.819 185 A HN 0.874 nan 8.150 nan 0.000 0.448 186 S N -0.697 114.893 115.700 -0.184 0.000 2.383 186 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 186 S C 1.829 176.299 174.600 -0.217 0.000 1.026 186 S CA 1.318 59.384 58.200 -0.223 0.000 0.981 186 S CB -0.231 62.845 63.200 -0.207 0.000 0.818 186 S HN 0.485 nan 8.310 nan 0.000 0.472 187 K N 0.256 120.519 120.400 -0.228 0.000 2.228 187 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 187 K C 1.638 178.183 176.600 -0.092 0.000 1.051 187 K CA 0.572 56.732 56.287 -0.211 0.000 0.960 187 K CB -0.511 31.784 32.500 -0.341 0.000 0.743 187 K HN 0.481 nan 8.250 nan 0.000 0.458 188 F N 1.651 121.498 119.950 -0.171 0.000 2.075 188 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 188 F C 2.551 178.267 175.800 -0.141 0.000 1.113 188 F CA 1.330 59.258 58.000 -0.120 0.000 1.218 188 F CB -0.443 38.487 39.000 -0.115 0.000 0.984 188 F HN 0.013 nan 8.300 nan 0.000 0.472 189 A N 0.367 123.144 122.820 -0.073 0.000 1.927 189 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 189 A C 2.210 179.697 177.584 -0.162 0.000 1.185 189 A CA 1.872 53.695 52.037 -0.356 0.000 0.639 189 A CB -1.260 17.192 19.000 -0.913 0.000 0.820 189 A HN 0.436 nan 8.150 nan 0.000 0.451 190 L N -0.829 120.414 121.223 0.034 0.000 2.042 190 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 190 L C 2.491 179.585 176.870 0.373 0.000 1.076 190 L CA 1.808 56.875 54.840 0.379 0.000 0.749 190 L CB -0.633 41.540 42.059 0.190 0.000 0.893 190 L HN 0.455 nan 8.230 nan 0.000 0.432 191 D N 0.064 120.542 120.400 0.129 0.000 2.084 191 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 191 D C 2.108 178.474 176.300 0.111 0.000 0.990 191 D CA 1.540 55.583 54.000 0.072 0.000 0.826 191 D CB -0.195 40.555 40.800 -0.083 0.000 0.971 191 D HN 0.197 nan 8.370 nan 0.000 0.453 192 G N -0.683 108.172 108.800 0.092 0.000 2.446 192 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 192 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 192 G C 1.659 176.623 174.900 0.107 0.000 1.168 192 G CA 0.799 45.947 45.100 0.079 0.000 0.771 192 G HN 0.375 nan 8.290 nan 0.000 0.551 193 F N 0.233 120.212 119.950 0.049 0.000 2.074 193 F HA 0.150 4.677 4.527 -0.000 0.000 0.293 193 F C 2.364 178.091 175.800 -0.121 0.000 1.116 193 F CA 1.302 59.290 58.000 -0.019 0.000 1.212 193 F CB -0.081 38.962 39.000 0.073 0.000 0.998 193 F HN 0.107 nan 8.300 nan 0.000 0.471 194 F N -0.014 120.054 119.950 0.197 0.000 2.259 194 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 194 F C 2.576 178.316 175.800 -0.099 0.000 1.088 194 F CA 1.304 59.326 58.000 0.036 0.000 1.358 194 F CB -0.801 38.280 39.000 0.136 0.000 1.040 194 F HN -0.117 nan 8.300 nan 0.000 0.505 195 S N -0.874 114.885 115.700 0.099 0.000 2.383 195 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 195 S C 2.258 176.813 174.600 -0.075 0.000 1.026 195 S CA 1.307 59.514 58.200 0.012 0.000 0.981 195 S CB -0.491 62.722 63.200 0.023 0.000 0.818 195 S HN 0.391 nan 8.310 nan 0.000 0.472 196 S N 2.080 117.699 115.700 -0.136 0.000 2.355 196 S HA -0.072 4.398 4.470 -0.000 0.000 0.222 196 S C 1.957 176.378 174.600 -0.298 0.000 1.031 196 S CA 1.311 59.391 58.200 -0.199 0.000 0.993 196 S CB -0.515 62.552 63.200 -0.223 0.000 0.859 196 S HN 0.623 nan 8.310 nan 0.000 0.453 197 I N -0.600 119.679 120.570 -0.484 0.000 2.830 197 I HA 0.114 4.284 4.170 -0.000 0.000 0.263 197 I C 2.383 178.113 176.117 -0.645 0.000 1.230 197 I CA 0.931 61.869 61.300 -0.603 0.000 1.480 197 I CB -0.343 37.162 38.000 -0.825 0.000 1.095 197 I HN 0.161 nan 8.210 nan 0.000 0.455 198 R N 1.879 122.143 120.500 -0.393 0.000 2.092 198 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 198 R C 2.130 178.368 176.300 -0.102 0.000 1.119 198 R CA 1.523 57.483 56.100 -0.233 0.000 0.970 198 R CB -0.061 30.189 30.300 -0.083 0.000 0.864 198 R HN 0.428 nan 8.270 nan 0.000 0.440 199 K N 0.146 120.491 120.400 -0.092 0.000 2.097 199 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 199 K C 1.991 178.585 176.600 -0.009 0.000 1.050 199 K CA 1.454 57.723 56.287 -0.029 0.000 0.938 199 K CB 0.007 32.489 32.500 -0.029 0.000 0.718 199 K HN 0.314 nan 8.250 nan 0.000 0.442 200 E N 0.078 120.247 120.200 -0.052 0.000 2.038 200 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 200 E C 1.877 178.587 176.600 0.183 0.000 1.000 200 E CA 1.245 57.662 56.400 0.028 0.000 0.803 200 E CB -0.156 29.536 29.700 -0.013 0.000 0.750 200 E HN 0.298 nan 8.360 nan 0.000 0.448 201 Y N 0.849 121.136 120.300 -0.022 0.000 2.315 201 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 201 Y C 2.685 178.587 175.900 0.003 0.000 1.154 201 Y CA 0.689 58.785 58.100 -0.005 0.000 1.229 201 Y CB -0.968 37.496 38.460 0.007 0.000 0.980 201 Y HN 0.002 nan 8.280 nan 0.000 0.540 202 S N -0.320 115.480 115.700 0.167 0.000 2.355 202 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 202 S C 2.322 176.965 174.600 0.071 0.000 1.031 202 S CA 1.492 59.751 58.200 0.099 0.000 0.993 202 S CB -0.721 62.523 63.200 0.074 0.000 0.859 202 S HN 0.341 nan 8.310 nan 0.000 0.453 203 V N 0.267 120.220 119.914 0.064 0.000 2.379 203 V HA 0.010 4.130 4.120 -0.000 0.000 0.245 203 V C 1.944 178.060 176.094 0.037 0.000 1.044 203 V CA 2.197 64.522 62.300 0.043 0.000 1.036 203 V CB -1.234 30.608 31.823 0.031 0.000 0.664 203 V HN 0.460 nan 8.190 nan 0.000 0.453 204 S N -0.091 115.638 115.700 0.048 0.000 2.507 204 S HA 0.049 4.519 4.470 -0.000 0.000 0.235 204 S C 1.009 175.610 174.600 0.003 0.000 0.988 204 S CA 0.773 58.986 58.200 0.022 0.000 0.944 204 S CB -0.527 62.686 63.200 0.021 0.000 0.762 204 S HN 0.745 nan 8.310 nan 0.000 0.526 205 R N 0.160 120.672 120.500 0.019 0.000 3.422 205 R HA -0.124 4.216 4.340 -0.000 0.000 0.267 205 R C -1.146 175.138 176.300 -0.027 0.000 1.074 205 R CA 0.083 56.188 56.100 0.008 0.000 0.718 205 R CB -2.290 28.013 30.300 0.005 0.000 1.157 205 R HN 0.199 nan 8.270 nan 0.000 0.440 206 V N 1.287 121.166 119.914 -0.059 0.000 2.432 206 V HA 0.062 4.182 4.120 -0.000 0.000 0.271 206 V C 0.938 176.983 176.094 -0.082 0.000 1.046 206 V CA -0.244 61.956 62.300 -0.167 0.000 0.945 206 V CB 1.456 32.984 31.823 -0.492 0.000 0.992 206 V HN 0.225 nan 8.190 nan 0.000 0.471 207 N N 4.434 123.099 118.700 -0.058 0.000 2.994 207 N HA 0.226 4.966 4.740 -0.000 0.000 0.306 207 N C -0.830 174.693 175.510 0.021 0.000 1.348 207 N CA 0.068 53.119 53.050 0.002 0.000 1.109 207 N CB 0.265 38.751 38.487 -0.000 0.000 1.415 207 N HN 0.471 nan 8.380 nan 0.000 0.529 208 V N 0.992 120.940 119.914 0.058 0.000 2.444 208 V HA 0.384 4.504 4.120 -0.000 0.000 0.294 208 V C 0.063 176.275 176.094 0.195 0.000 1.022 208 V CA -0.999 61.367 62.300 0.111 0.000 0.850 208 V CB 1.416 33.301 31.823 0.104 0.000 0.992 208 V HN 0.454 nan 8.190 nan 0.000 0.426 209 S N 5.608 121.385 115.700 0.128 0.000 2.584 209 S HA 0.718 5.188 4.470 -0.000 0.000 0.273 209 S C -0.529 174.134 174.600 0.105 0.000 1.311 209 S CA -0.510 57.755 58.200 0.108 0.000 1.034 209 S CB 1.015 64.255 63.200 0.067 0.000 0.939 209 S HN 0.513 nan 8.310 nan 0.000 0.513 210 I N 2.200 122.817 120.570 0.078 0.000 2.411 210 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 210 I C -0.408 175.709 176.117 0.001 0.000 1.012 210 I CA -0.354 60.977 61.300 0.051 0.000 1.119 210 I CB 1.845 39.894 38.000 0.082 0.000 1.261 210 I HN 0.636 nan 8.210 nan 0.000 0.448 211 T N 7.153 121.685 114.554 -0.037 0.000 2.738 211 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 211 T C -0.359 174.276 174.700 -0.109 0.000 0.962 211 T CA -0.313 61.745 62.100 -0.069 0.000 0.972 211 T CB 0.889 69.715 68.868 -0.070 0.000 0.928 211 T HN 0.209 nan 8.240 nan 0.000 0.474 212 L N 4.450 125.603 121.223 -0.115 0.000 2.264 212 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 212 L C -0.627 176.133 176.870 -0.183 0.000 1.044 212 L CA -0.382 54.376 54.840 -0.136 0.000 0.807 212 L CB 0.213 42.211 42.059 -0.102 0.000 1.192 212 L HN 0.721 nan 8.230 nan 0.000 0.425 213 C N 5.365 124.572 119.300 -0.154 0.000 2.203 213 C HA 0.412 4.872 4.460 -0.000 0.000 0.325 213 C C 0.219 175.140 174.990 -0.115 0.000 1.156 213 C CA -1.192 57.734 59.018 -0.153 0.000 1.597 213 C CB -0.095 27.582 27.740 -0.104 0.000 2.148 213 C HN 0.529 nan 8.230 nan 0.000 0.472 214 V N 6.068 125.888 119.914 -0.158 0.000 2.405 214 V HA 0.223 4.343 4.120 -0.000 0.000 0.264 214 V C 0.247 176.389 176.094 0.080 0.000 1.048 214 V CA 0.359 62.645 62.300 -0.023 0.000 0.966 214 V CB 0.149 32.007 31.823 0.057 0.000 1.015 214 V HN 0.674 nan 8.190 nan 0.000 0.477 215 L N 4.598 125.874 121.223 0.088 0.000 2.334 215 L HA 0.729 5.069 4.340 -0.000 0.000 0.276 215 L C 0.914 177.855 176.870 0.119 0.000 1.014 215 L CA -0.331 54.589 54.840 0.133 0.000 0.815 215 L CB 1.745 43.875 42.059 0.119 0.000 1.268 215 L HN 0.693 nan 8.230 nan 0.000 0.428 216 G N 1.394 110.265 108.800 0.118 0.000 2.532 216 G HA2 0.417 4.377 3.960 -0.000 0.000 0.291 216 G HA3 0.417 4.377 3.960 -0.000 0.000 0.291 216 G C -0.746 174.187 174.900 0.055 0.000 1.349 216 G CA -0.779 44.365 45.100 0.074 0.000 1.038 216 G HN 0.417 nan 8.290 nan 0.000 0.518 217 L N 0.450 121.687 121.223 0.023 0.000 2.584 217 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 217 L C -0.303 176.593 176.870 0.042 0.000 1.195 217 L CA 0.185 55.032 54.840 0.011 0.000 0.920 217 L CB -0.103 41.954 42.059 -0.004 0.000 1.173 217 L HN 0.115 nan 8.230 nan 0.000 0.489 218 I N 4.154 124.757 120.570 0.054 0.000 2.493 218 I HA 0.210 4.380 4.170 -0.000 0.000 0.298 218 I C 0.246 176.394 176.117 0.051 0.000 0.998 218 I CA -0.727 60.623 61.300 0.084 0.000 1.137 218 I CB 1.517 39.581 38.000 0.106 0.000 1.310 218 I HN 0.617 nan 8.210 nan 0.000 0.445 219 D N 1.890 122.324 120.400 0.057 0.000 2.841 219 D HA -0.019 4.621 4.640 -0.000 0.000 0.244 219 D C 0.574 176.891 176.300 0.028 0.000 1.228 219 D CA -0.346 53.676 54.000 0.036 0.000 0.872 219 D CB -0.625 40.199 40.800 0.039 0.000 1.082 219 D HN 0.553 nan 8.370 nan 0.000 0.457 220 T N -3.915 110.653 114.554 0.024 0.000 2.898 220 T HA 0.083 4.433 4.350 -0.000 0.000 0.301 220 T C 1.106 175.808 174.700 0.004 0.000 1.049 220 T CA -0.703 61.405 62.100 0.014 0.000 1.095 220 T CB 1.961 70.837 68.868 0.012 0.000 0.976 220 T HN 0.203 nan 8.240 nan 0.000 0.539 221 E N 1.285 121.485 120.200 0.001 0.000 2.070 221 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 221 E C 1.921 178.515 176.600 -0.011 0.000 1.004 221 E CA 1.820 58.217 56.400 -0.005 0.000 0.805 221 E CB -0.415 29.282 29.700 -0.005 0.000 0.744 221 E HN 0.839 nan 8.360 nan 0.000 0.451 222 T N 0.397 114.944 114.554 -0.011 0.000 2.720 222 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 222 T C 1.754 176.436 174.700 -0.030 0.000 1.037 222 T CA 1.306 63.395 62.100 -0.018 0.000 1.144 222 T CB -0.266 68.595 68.868 -0.012 0.000 0.864 222 T HN 0.347 nan 8.240 nan 0.000 0.444 223 A N 1.811 124.614 122.820 -0.029 0.000 1.855 223 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 223 A C 2.338 179.897 177.584 -0.042 0.000 1.191 223 A CA 1.349 53.361 52.037 -0.042 0.000 0.613 223 A CB -0.554 18.429 19.000 -0.028 0.000 0.829 223 A HN 0.303 nan 8.150 nan 0.000 0.442 224 M N -0.045 119.539 119.600 -0.026 0.000 2.108 224 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 224 M C 1.931 178.212 176.300 -0.031 0.000 1.066 224 M CA 1.673 56.959 55.300 -0.024 0.000 1.107 224 M CB -1.259 31.334 32.600 -0.011 0.000 1.356 224 M HN 0.395 nan 8.290 nan 0.000 0.406 225 K N -0.044 120.339 120.400 -0.028 0.000 2.147 225 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 225 K C 2.090 178.666 176.600 -0.040 0.000 1.049 225 K CA 1.326 57.596 56.287 -0.030 0.000 0.936 225 K CB -0.165 32.321 32.500 -0.024 0.000 0.722 225 K HN 0.312 nan 8.250 nan 0.000 0.446 226 A N 0.996 123.786 122.820 -0.051 0.000 1.897 226 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 226 A C 2.267 179.808 177.584 -0.072 0.000 1.181 226 A CA 1.499 53.498 52.037 -0.064 0.000 0.620 226 A CB -0.404 18.545 19.000 -0.084 0.000 0.821 226 A HN 0.184 nan 8.150 nan 0.000 0.443 227 V N -1.449 118.419 119.914 -0.076 0.000 3.052 227 V HA 0.084 4.204 4.120 -0.000 0.000 0.254 227 V C 1.214 177.241 176.094 -0.111 0.000 1.100 227 V CA 0.620 62.865 62.300 -0.092 0.000 1.112 227 V CB -1.326 30.445 31.823 -0.088 0.000 0.738 227 V HN 0.560 nan 8.190 nan 0.000 0.469 228 S N 1.052 116.700 115.700 -0.087 0.000 2.533 228 S HA 0.494 4.964 4.470 -0.000 0.000 0.282 228 S C 1.296 175.839 174.600 -0.096 0.000 1.304 228 S CA 0.539 58.685 58.200 -0.090 0.000 1.063 228 S CB 0.339 63.511 63.200 -0.047 0.000 0.881 228 S HN 2.072 nan 8.310 nan 0.000 0.493 229 G N 2.779 111.501 108.800 -0.130 0.000 2.199 229 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 229 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 229 G C 0.373 175.200 174.900 -0.122 0.000 0.982 229 G CA 0.432 45.479 45.100 -0.087 0.000 0.632 229 G HN 0.743 nan 8.290 nan 0.000 0.529 230 I N -0.919 119.535 120.570 -0.193 0.000 3.650 230 I HA 0.298 4.468 4.170 -0.000 0.000 0.261 230 I C 0.841 176.823 176.117 -0.226 0.000 1.154 230 I CA 0.160 61.374 61.300 -0.143 0.000 1.418 230 I CB 0.512 38.463 38.000 -0.081 0.000 1.539 230 I HN 0.011 nan 8.210 nan 0.000 0.449 231 V N 1.557 121.313 119.914 -0.263 0.000 2.630 231 V HA 0.310 4.430 4.120 -0.000 0.000 0.305 231 V C 0.334 176.182 176.094 -0.411 0.000 1.046 231 V CA -0.584 61.586 62.300 -0.217 0.000 0.934 231 V CB 1.587 33.359 31.823 -0.086 0.000 1.003 231 V HN 0.215 nan 8.190 nan 0.000 0.451 232 H N 2.559 121.640 119.070 0.018 0.000 2.587 232 H HA 0.463 5.019 4.556 -0.000 0.000 0.312 232 H C 0.461 175.794 175.328 0.009 0.000 1.314 232 H CA 0.367 56.421 56.048 0.010 0.000 1.962 232 H CB 0.080 29.845 29.762 0.006 0.000 1.536 232 H HN 0.531 nan 8.280 nan 0.000 0.619 233 M N 0.450 120.134 119.600 0.140 0.000 7.308 233 M HA -0.252 4.228 4.480 -0.000 0.000 0.157 233 M C 0.044 176.370 176.300 0.043 0.000 0.490 233 M CA 0.617 55.959 55.300 0.069 0.000 1.310 233 M CB -0.227 32.407 32.600 0.055 0.000 0.430 233 M HN 0.467 nan 8.290 nan 0.000 0.190 234 Q N 0.729 120.542 119.800 0.022 0.000 2.259 234 Q HA 0.709 5.049 4.340 -0.000 0.000 0.246 234 Q C -0.745 175.260 176.000 0.009 0.000 0.920 234 Q CA -0.036 55.773 55.803 0.010 0.000 0.895 234 Q CB 1.549 30.282 28.738 -0.007 0.000 1.220 234 Q HN 0.638 nan 8.270 nan 0.000 0.439 235 A N 2.055 124.882 122.820 0.011 0.000 2.330 235 A HA 0.729 5.049 4.320 -0.000 0.000 0.313 235 A C -0.775 176.824 177.584 0.026 0.000 1.124 235 A CA -0.417 51.630 52.037 0.017 0.000 0.774 235 A CB 1.245 20.257 19.000 0.021 0.000 1.198 235 A HN 0.820 nan 8.150 nan 0.000 0.465 236 A N 3.935 126.772 122.820 0.029 0.000 2.366 236 A HA 0.687 5.007 4.320 -0.000 0.000 0.249 236 A C -2.355 175.317 177.584 0.147 0.000 1.084 236 A CA -1.325 50.752 52.037 0.065 0.000 0.794 236 A CB -0.288 18.706 19.000 -0.010 0.000 1.034 236 A HN 0.604 nan 8.150 nan 0.000 0.491 237 P HA 0.117 nan 4.420 nan 0.000 0.276 237 P C 0.249 177.635 177.300 0.142 0.000 1.230 237 P CA -0.343 62.841 63.100 0.140 0.000 0.776 237 P CB 0.977 32.753 31.700 0.126 0.000 0.888 238 K N 3.012 123.469 120.400 0.095 0.000 2.063 238 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 238 K C 1.632 178.274 176.600 0.069 0.000 1.048 238 K CA 1.496 57.826 56.287 0.070 0.000 0.928 238 K CB -0.503 32.026 32.500 0.049 0.000 0.713 238 K HN 0.359 nan 8.250 nan 0.000 0.442 239 E N 1.074 121.332 120.200 0.096 0.000 2.031 239 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 239 E C 2.237 178.932 176.600 0.159 0.000 0.994 239 E CA 1.249 57.748 56.400 0.164 0.000 0.800 239 E CB 0.059 29.845 29.700 0.144 0.000 0.752 239 E HN 0.422 nan 8.360 nan 0.000 0.447 240 E N 0.041 120.281 120.200 0.066 0.000 2.072 240 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 240 E C 2.270 178.671 176.600 -0.331 0.000 0.985 240 E CA 0.951 57.325 56.400 -0.044 0.000 0.801 240 E CB -0.199 29.549 29.700 0.080 0.000 0.750 240 E HN 0.357 nan 8.360 nan 0.000 0.452 241 C N 0.676 119.713 119.300 -0.438 0.000 2.393 241 C HA -0.212 4.248 4.460 -0.000 0.000 0.276 241 C C 2.903 177.634 174.990 -0.432 0.000 1.215 241 C CA 1.709 60.252 59.018 -0.791 0.000 1.743 241 C CB -1.175 26.395 27.740 -0.283 0.000 2.044 241 C HN 0.555 nan 8.230 nan 0.000 0.464 242 A N 0.092 122.799 122.820 -0.188 0.000 1.903 242 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 242 A C 2.135 179.580 177.584 -0.232 0.000 1.191 242 A CA 2.212 54.190 52.037 -0.098 0.000 0.638 242 A CB -1.011 18.057 19.000 0.115 0.000 0.823 242 A HN 0.739 nan 8.150 nan 0.000 0.451 243 L N -0.517 120.452 121.223 -0.423 0.000 2.083 243 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 243 L C 2.116 178.703 176.870 -0.471 0.000 1.083 243 L CA 2.214 56.675 54.840 -0.632 0.000 0.752 243 L CB -0.567 41.021 42.059 -0.786 0.000 0.899 243 L HN 0.336 nan 8.230 nan 0.000 0.433 244 E N -0.058 119.883 120.200 -0.431 0.000 2.153 244 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 244 E C 2.299 178.721 176.600 -0.298 0.000 0.988 244 E CA 1.612 57.789 56.400 -0.371 0.000 0.811 244 E CB -0.273 29.164 29.700 -0.438 0.000 0.746 244 E HN 0.609 nan 8.360 nan 0.000 0.466 245 I N 0.540 120.945 120.570 -0.275 0.000 2.202 245 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 245 I C 2.354 178.360 176.117 -0.185 0.000 1.091 245 I CA 0.779 61.963 61.300 -0.193 0.000 1.368 245 I CB -0.200 37.709 38.000 -0.151 0.000 1.058 245 I HN 0.021 nan 8.210 nan 0.000 0.410 246 I N 0.582 121.023 120.570 -0.215 0.000 2.226 246 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 246 I C 2.502 178.457 176.117 -0.271 0.000 1.100 246 I CA 1.421 62.608 61.300 -0.187 0.000 1.374 246 I CB -0.429 37.474 38.000 -0.162 0.000 1.057 246 I HN 0.160 nan 8.210 nan 0.000 0.413 247 K N 0.834 120.937 120.400 -0.494 0.000 2.032 247 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 247 K C 2.187 178.633 176.600 -0.256 0.000 1.048 247 K CA 1.702 57.584 56.287 -0.675 0.000 0.927 247 K CB -0.554 31.522 32.500 -0.708 0.000 0.712 247 K HN 0.460 nan 8.250 nan 0.000 0.441 248 G N 0.345 109.033 108.800 -0.187 0.000 2.408 248 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 248 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 248 G C 1.518 176.385 174.900 -0.055 0.000 1.150 248 G CA 0.967 46.008 45.100 -0.098 0.000 0.776 248 G HN 0.432 nan 8.290 nan 0.000 0.542 249 G N 1.157 109.920 108.800 -0.061 0.000 2.414 249 G HA2 0.056 4.016 3.960 -0.000 0.000 0.215 249 G HA3 0.056 4.016 3.960 -0.000 0.000 0.215 249 G C 2.081 176.994 174.900 0.022 0.000 1.188 249 G CA 1.499 46.585 45.100 -0.023 0.000 0.783 249 G HN 0.608 nan 8.290 nan 0.000 0.537 250 A N 0.438 123.290 122.820 0.053 0.000 1.940 250 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 250 A C 2.176 179.835 177.584 0.125 0.000 1.176 250 A CA 1.078 53.196 52.037 0.135 0.000 0.631 250 A CB -0.320 18.871 19.000 0.317 0.000 0.814 250 A HN 0.352 nan 8.150 nan 0.000 0.446 251 L N -1.548 119.738 121.223 0.105 0.000 2.627 251 L HA 0.112 4.452 4.340 -0.000 0.000 0.232 251 L C 0.438 177.338 176.870 0.050 0.000 1.150 251 L CA 0.006 54.898 54.840 0.087 0.000 0.917 251 L CB -0.320 41.792 42.059 0.088 0.000 1.104 251 L HN 0.427 nan 8.230 nan 0.000 0.445 252 R N 0.011 120.536 120.500 0.040 0.000 3.627 252 R HA -0.207 4.133 4.340 -0.000 0.000 0.281 252 R C 0.045 176.358 176.300 0.022 0.000 1.140 252 R CA 0.448 56.568 56.100 0.032 0.000 0.761 252 R CB -1.847 28.476 30.300 0.040 0.000 1.181 252 R HN 0.547 nan 8.270 nan 0.000 0.472 253 Q N 0.463 120.269 119.800 0.009 0.000 2.392 253 Q HA 0.019 4.359 4.340 -0.000 0.000 0.262 253 Q C 1.012 177.003 176.000 -0.014 0.000 1.003 253 Q CA 0.031 55.834 55.803 -0.000 0.000 0.888 253 Q CB 0.625 29.356 28.738 -0.012 0.000 1.260 253 Q HN 0.260 nan 8.270 nan 0.000 0.435 254 E N 1.185 121.379 120.200 -0.010 0.000 2.046 254 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 254 E C -0.231 176.329 176.600 -0.066 0.000 0.982 254 E CA 0.952 57.341 56.400 -0.018 0.000 0.800 254 E CB 0.349 30.051 29.700 0.004 0.000 0.756 254 E HN 0.516 nan 8.360 nan 0.000 0.449 255 E N 0.280 120.418 120.200 -0.103 0.000 2.312 255 E HA 0.469 4.819 4.350 -0.000 0.000 0.267 255 E C -1.229 175.178 176.600 -0.322 0.000 0.894 255 E CA -0.584 55.659 56.400 -0.262 0.000 0.773 255 E CB 3.132 32.622 29.700 -0.350 0.000 1.241 255 E HN -0.175 nan 8.360 nan 0.000 0.432 256 V N 2.465 122.112 119.914 -0.444 0.000 2.577 256 V HA 0.318 4.438 4.120 -0.000 0.000 0.303 256 V C -1.525 174.327 176.094 -0.403 0.000 1.042 256 V CA -0.783 61.333 62.300 -0.307 0.000 0.872 256 V CB 0.978 32.707 31.823 -0.158 0.000 0.998 256 V HN 0.558 nan 8.190 nan 0.000 0.423 257 Y N 4.243 124.578 120.300 0.059 0.000 2.335 257 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 257 Y C -0.624 175.374 175.900 0.163 0.000 0.977 257 Y CA -0.654 57.496 58.100 0.083 0.000 1.114 257 Y CB 1.656 40.146 38.460 0.050 0.000 1.182 257 Y HN 0.646 nan 8.280 nan 0.000 0.463 258 Y N 2.867 123.249 120.300 0.138 0.000 2.332 258 Y HA 0.456 5.006 4.550 -0.000 0.000 0.325 258 Y C -1.412 174.540 175.900 0.087 0.000 1.054 258 Y CA -0.737 57.413 58.100 0.084 0.000 1.119 258 Y CB 1.310 39.790 38.460 0.033 0.000 1.168 258 Y HN 0.790 nan 8.280 nan 0.000 0.439 259 D N 1.161 121.347 120.400 -0.356 0.000 2.615 259 D HA 0.381 5.021 4.640 -0.000 0.000 0.267 259 D C 0.004 176.103 176.300 -0.336 0.000 1.236 259 D CA -0.316 53.532 54.000 -0.253 0.000 0.839 259 D CB 2.120 42.894 40.800 -0.043 0.000 1.380 259 D HN 0.349 nan 8.370 nan 0.000 0.433 260 S N -0.535 115.051 115.700 -0.190 0.000 2.345 260 S HA -0.017 4.453 4.470 -0.000 0.000 0.219 260 S C 0.965 175.516 174.600 -0.082 0.000 1.031 260 S CA 0.452 58.569 58.200 -0.138 0.000 0.984 260 S CB -0.219 62.938 63.200 -0.073 0.000 0.874 260 S HN 0.411 nan 8.310 nan 0.000 0.451 261 S N 1.064 116.742 115.700 -0.037 0.000 2.455 261 S HA 0.299 4.769 4.470 -0.000 0.000 0.278 261 S C 1.005 175.639 174.600 0.058 0.000 1.216 261 S CA -0.503 57.704 58.200 0.012 0.000 1.055 261 S CB 0.074 63.294 63.200 0.034 0.000 0.939 261 S HN 0.275 nan 8.310 nan 0.000 0.494 262 L N 4.750 126.027 121.223 0.091 0.000 2.046 262 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 262 L C 1.891 178.871 176.870 0.184 0.000 1.077 262 L CA 1.160 56.069 54.840 0.116 0.000 0.747 262 L CB -0.512 41.622 42.059 0.126 0.000 0.896 262 L HN 0.669 nan 8.230 nan 0.000 0.432 263 W N 0.816 122.096 121.300 -0.034 0.000 2.304 263 W HA -0.252 4.408 4.660 -0.000 0.000 0.315 263 W C 2.827 179.323 176.519 -0.039 0.000 1.233 263 W CA 2.068 59.394 57.345 -0.032 0.000 1.261 263 W CB -1.396 28.050 29.460 -0.022 0.000 1.150 263 W HN 0.126 nan 8.180 nan 0.000 0.494 264 T N -0.826 113.848 114.554 0.200 0.000 2.674 264 T HA -0.238 4.112 4.350 -0.000 0.000 0.265 264 T C 1.740 176.452 174.700 0.019 0.000 1.039 264 T CA 2.775 64.934 62.100 0.098 0.000 1.150 264 T CB -1.231 67.692 68.868 0.092 0.000 0.864 264 T HN 0.314 nan 8.240 nan 0.000 0.427 265 T N 1.035 115.595 114.554 0.010 0.000 2.946 265 T HA 0.027 4.377 4.350 -0.000 0.000 0.271 265 T C 1.434 176.045 174.700 -0.149 0.000 1.104 265 T CA 0.769 62.834 62.100 -0.059 0.000 1.114 265 T CB -0.556 68.311 68.868 -0.001 0.000 0.867 265 T HN 0.343 nan 8.240 nan 0.000 0.513 266 L N -0.359 120.806 121.223 -0.097 0.000 2.818 266 L HA 0.484 4.824 4.340 -0.000 0.000 0.243 266 L C 1.316 178.099 176.870 -0.145 0.000 1.185 266 L CA 0.043 54.801 54.840 -0.137 0.000 0.988 266 L CB 0.098 42.084 42.059 -0.122 0.000 1.292 266 L HN 0.249 nan 8.230 nan 0.000 0.519 267 L N -1.204 119.947 121.223 -0.121 0.000 2.993 267 L HA 0.147 4.487 4.340 -0.000 0.000 0.264 267 L C 1.733 178.545 176.870 -0.096 0.000 1.154 267 L CA 0.071 54.852 54.840 -0.098 0.000 0.972 267 L CB 1.031 43.059 42.059 -0.051 0.000 1.373 267 L HN 0.118 nan 8.230 nan 0.000 0.564 268 I N 0.293 120.779 120.570 -0.140 0.000 2.716 268 I HA 0.005 4.175 4.170 -0.000 0.000 0.259 268 I C 1.334 177.338 176.117 -0.187 0.000 1.172 268 I CA 0.650 61.873 61.300 -0.128 0.000 1.478 268 I CB 0.030 37.974 38.000 -0.093 0.000 1.104 268 I HN 0.014 nan 8.210 nan 0.000 0.439 269 R N 1.338 121.645 120.500 -0.321 0.000 2.537 269 R HA 0.060 4.400 4.340 -0.000 0.000 0.280 269 R C 0.167 176.410 176.300 -0.096 0.000 1.058 269 R CA 0.231 56.179 56.100 -0.253 0.000 1.057 269 R CB -0.130 30.000 30.300 -0.283 0.000 0.973 269 R HN 0.266 nan 8.270 nan 0.000 0.438 270 N N 3.889 122.573 118.700 -0.026 0.000 2.800 270 N HA 0.170 4.910 4.740 -0.000 0.000 0.240 270 N C -1.817 173.697 175.510 0.006 0.000 1.096 270 N CA -1.727 51.320 53.050 -0.005 0.000 0.877 270 N CB 0.998 39.495 38.487 0.016 0.000 1.138 270 N HN 0.373 nan 8.380 nan 0.000 0.509 271 P HA -0.031 nan 4.420 nan 0.000 0.222 271 P C 1.011 178.318 177.300 0.011 0.000 1.153 271 P CA 0.766 63.864 63.100 -0.004 0.000 0.798 271 P CB 0.422 32.109 31.700 -0.022 0.000 0.796 272 S N 0.623 116.331 115.700 0.013 0.000 2.359 272 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 272 S C 2.151 176.779 174.600 0.047 0.000 1.035 272 S CA 1.416 59.632 58.200 0.027 0.000 1.018 272 S CB -0.764 62.450 63.200 0.023 0.000 0.876 272 S HN 0.223 nan 8.310 nan 0.000 0.448 273 R N 1.312 121.840 120.500 0.048 0.000 2.083 273 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 273 R C 1.856 178.202 176.300 0.076 0.000 1.137 273 R CA 1.263 57.401 56.100 0.063 0.000 0.951 273 R CB -0.090 30.242 30.300 0.053 0.000 0.851 273 R HN 0.090 nan 8.270 nan 0.000 0.434 274 K N 0.689 121.126 120.400 0.062 0.000 2.097 274 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 274 K C 2.054 178.714 176.600 0.099 0.000 1.049 274 K CA 1.312 57.639 56.287 0.067 0.000 0.933 274 K CB -0.402 32.118 32.500 0.034 0.000 0.717 274 K HN 0.334 nan 8.250 nan 0.000 0.442 275 I N 0.631 121.252 120.570 0.085 0.000 2.163 275 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 275 I C 2.368 178.581 176.117 0.159 0.000 1.081 275 I CA 0.824 62.196 61.300 0.120 0.000 1.353 275 I CB -0.195 37.847 38.000 0.069 0.000 1.054 275 I HN 0.044 nan 8.210 nan 0.000 0.407 276 L N 0.469 121.766 121.223 0.123 0.000 2.013 276 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 276 L C 2.550 179.543 176.870 0.205 0.000 1.073 276 L CA 1.825 56.752 54.840 0.145 0.000 0.753 276 L CB -0.492 41.675 42.059 0.179 0.000 0.890 276 L HN 0.329 nan 8.230 nan 0.000 0.432 277 E N -0.997 119.321 120.200 0.197 0.000 2.153 277 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 277 E C 1.924 178.641 176.600 0.196 0.000 0.988 277 E CA 1.203 57.717 56.400 0.190 0.000 0.811 277 E CB -0.126 29.657 29.700 0.138 0.000 0.746 277 E HN 0.410 nan 8.360 nan 0.000 0.466 278 F N 1.388 121.368 119.950 0.050 0.000 2.163 278 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 278 F C 1.845 177.649 175.800 0.007 0.000 1.094 278 F CA 1.061 59.077 58.000 0.027 0.000 1.290 278 F CB -0.065 38.943 39.000 0.013 0.000 1.017 278 F HN -0.104 nan 8.300 nan 0.000 0.483 279 L N -1.068 120.114 121.223 -0.069 0.000 2.046 279 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 279 L C 2.146 178.850 176.870 -0.277 0.000 1.077 279 L CA 1.411 56.105 54.840 -0.243 0.000 0.747 279 L CB -0.952 40.982 42.059 -0.208 0.000 0.896 279 L HN 0.164 nan 8.230 nan 0.000 0.432 280 Y N 0.001 120.254 120.300 -0.077 0.000 2.519 280 Y HA -0.133 4.417 4.550 -0.000 0.000 0.287 280 Y C 2.940 178.790 175.900 -0.083 0.000 1.128 280 Y CA 0.769 58.831 58.100 -0.064 0.000 1.282 280 Y CB -0.382 38.062 38.460 -0.028 0.000 1.027 280 Y HN 0.262 nan 8.280 nan 0.000 0.551 281 S N -0.739 114.970 115.700 0.016 0.000 2.370 281 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 281 S C 1.457 176.026 174.600 -0.052 0.000 1.033 281 S CA 1.046 59.233 58.200 -0.022 0.000 1.011 281 S CB -1.378 61.787 63.200 -0.058 0.000 0.852 281 S HN 0.446 nan 8.310 nan 0.000 0.457 282 T N 0.000 114.480 114.554 -0.123 0.000 3.816 282 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 282 T CA 0.000 62.038 62.100 -0.102 0.000 1.349 282 T CB 0.000 68.774 68.868 -0.157 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658