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 3bbe_1_A DATA FIRST_RESID 2 DATA SEQUENCE TYNIILAKSA LELIPEEIKN KIRKSRVYKY DILDSNYHYK AMEKLKDKEM DATA SEQUENCE RGRPDIIHIS LLNILDSPIN HEKKLNIYIH TYDDKVLKIN PETRLPRNYF DATA SEQUENCE RFLGVMEKVL KGERNHLIKM EEKTLEDLLN EINAKKIAIM TKTGKLTHPK DATA SEQUENCE LLKEYDTFII GGFPYGKLKI NKEKVFGDIK EISIYNKGLM AWTVCGIICY DATA SEQUENCE SLSF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.539 174.700 -0.269 0.000 1.109 2 T CA 0.000 61.993 62.100 -0.177 0.000 1.349 2 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 3 Y N 0.806 121.178 120.300 0.120 0.000 2.487 3 Y HA 0.663 5.213 4.550 0.000 0.000 0.337 3 Y C 0.608 176.621 175.900 0.188 0.000 1.076 3 Y CA -1.015 57.197 58.100 0.186 0.000 1.115 3 Y CB 1.722 40.359 38.460 0.295 0.000 1.235 3 Y HN 0.621 nan 8.280 nan 0.000 0.468 4 N N 2.605 121.527 118.700 0.370 0.000 2.399 4 N HA 0.429 5.169 4.740 0.000 0.000 0.295 4 N C -1.427 174.317 175.510 0.390 0.000 1.048 4 N CA -0.449 52.813 53.050 0.354 0.000 0.886 4 N CB 2.540 41.210 38.487 0.304 0.000 1.185 4 N HN 0.657 nan 8.380 nan 0.000 0.487 5 I N 2.292 123.062 120.570 0.334 0.000 2.436 5 I HA 0.481 4.651 4.170 0.000 0.000 0.289 5 I C -1.235 175.042 176.117 0.266 0.000 1.010 5 I CA -0.781 60.687 61.300 0.279 0.000 1.098 5 I CB 1.085 39.174 38.000 0.149 0.000 1.266 5 I HN 0.402 nan 8.210 nan 0.000 0.434 6 I N 7.952 128.659 120.570 0.227 0.000 2.447 6 I HA 0.320 4.490 4.170 0.000 0.000 0.287 6 I C -0.905 175.305 176.117 0.155 0.000 1.023 6 I CA -0.542 60.890 61.300 0.220 0.000 1.083 6 I CB 1.862 39.961 38.000 0.166 0.000 1.245 6 I HN 0.404 nan 8.210 nan 0.000 0.434 7 L N 6.228 127.547 121.223 0.160 0.000 2.283 7 L HA 0.629 4.969 4.340 0.000 0.000 0.287 7 L C 0.393 177.379 176.870 0.193 0.000 1.073 7 L CA -0.008 54.909 54.840 0.129 0.000 0.822 7 L CB 0.960 43.092 42.059 0.121 0.000 1.186 7 L HN 0.716 nan 8.230 nan 0.000 0.436 8 A N 3.382 126.320 122.820 0.197 0.000 2.330 8 A HA 0.570 4.890 4.320 0.000 0.000 0.329 8 A C 0.237 178.085 177.584 0.439 0.000 1.135 8 A CA -0.652 51.588 52.037 0.338 0.000 0.817 8 A CB 0.796 19.925 19.000 0.215 0.000 1.269 8 A HN 0.726 nan 8.150 nan 0.000 0.469 9 K N 0.376 121.136 120.400 0.600 0.000 3.078 9 K HA -0.125 4.195 4.320 0.000 0.000 0.261 9 K C -0.124 176.741 176.600 0.442 0.000 0.947 9 K CA 0.852 57.394 56.287 0.424 0.000 0.702 9 K CB -1.817 30.917 32.500 0.391 0.000 1.318 9 K HN 0.604 nan 8.250 nan 0.000 0.473 10 S N 0.441 116.323 115.700 0.304 0.000 2.549 10 S HA 0.242 4.712 4.470 0.000 0.000 0.279 10 S C 0.965 175.732 174.600 0.279 0.000 1.321 10 S CA -0.039 58.335 58.200 0.289 0.000 1.054 10 S CB 1.374 64.701 63.200 0.213 0.000 0.899 10 S HN 0.423 nan 8.310 nan 0.000 0.497 11 A N 3.089 126.083 122.820 0.290 0.000 3.029 11 A HA 0.330 4.651 4.320 0.000 0.000 0.251 11 A C -0.127 177.582 177.584 0.209 0.000 1.749 11 A CA -0.048 52.128 52.037 0.232 0.000 1.386 11 A CB -0.919 18.223 19.000 0.237 0.000 1.043 11 A HN 0.576 nan 8.150 nan 0.000 0.638 12 L N 0.007 121.342 121.223 0.188 0.000 2.427 12 L HA 0.564 4.904 4.340 0.000 0.000 0.264 12 L C -0.764 176.174 176.870 0.113 0.000 0.989 12 L CA 0.160 55.099 54.840 0.164 0.000 0.865 12 L CB 1.155 43.320 42.059 0.176 0.000 1.209 12 L HN 0.444 nan 8.230 nan 0.000 0.430 13 E N 3.939 124.198 120.200 0.100 0.000 2.356 13 E HA 0.458 4.808 4.350 0.000 0.000 0.275 13 E C -1.109 175.526 176.600 0.058 0.000 0.904 13 E CA -0.980 55.464 56.400 0.073 0.000 0.757 13 E CB 2.311 32.054 29.700 0.071 0.000 1.232 13 E HN 0.455 nan 8.360 nan 0.000 0.442 14 L N 1.932 123.177 121.223 0.036 0.000 2.492 14 L HA 0.142 4.482 4.340 0.000 0.000 0.280 14 L C 0.511 177.392 176.870 0.019 0.000 1.240 14 L CA -0.007 54.847 54.840 0.024 0.000 0.831 14 L CB 0.003 42.067 42.059 0.008 0.000 1.100 14 L HN 0.438 nan 8.230 nan 0.000 0.505 15 I N 2.765 123.335 120.570 -0.000 0.000 2.668 15 I HA -0.000 4.170 4.170 0.000 0.000 0.285 15 I C -1.826 174.270 176.117 -0.035 0.000 1.168 15 I CA -1.342 59.931 61.300 -0.045 0.000 1.424 15 I CB 0.152 38.088 38.000 -0.106 0.000 1.377 15 I HN 0.337 nan 8.210 nan 0.000 0.560 16 P HA 0.004 nan 4.420 nan 0.000 0.267 16 P C 0.503 177.789 177.300 -0.024 0.000 1.205 16 P CA -0.109 62.981 63.100 -0.017 0.000 0.765 16 P CB 0.530 32.219 31.700 -0.018 0.000 0.828 17 E N 2.940 123.132 120.200 -0.012 0.000 2.130 17 E HA -0.246 4.104 4.350 0.000 0.000 0.196 17 E C 1.400 177.990 176.600 -0.016 0.000 0.998 17 E CA 1.588 57.979 56.400 -0.014 0.000 0.806 17 E CB -0.163 29.534 29.700 -0.006 0.000 0.738 17 E HN 0.629 nan 8.360 nan 0.000 0.459 18 E N 0.368 120.563 120.200 -0.009 0.000 2.208 18 E HA -0.214 4.136 4.350 0.000 0.000 0.202 18 E C 2.087 178.676 176.600 -0.018 0.000 1.014 18 E CA 1.594 57.989 56.400 -0.008 0.000 0.819 18 E CB -0.463 29.236 29.700 -0.001 0.000 0.735 18 E HN 0.519 nan 8.360 nan 0.000 0.469 19 I N -3.578 116.973 120.570 -0.031 0.000 4.338 19 I HA 0.219 4.389 4.170 0.000 0.000 0.329 19 I C 1.332 177.416 176.117 -0.055 0.000 1.378 19 I CA -0.437 60.838 61.300 -0.041 0.000 1.170 19 I CB 0.440 38.411 38.000 -0.049 0.000 1.206 19 I HN -0.199 nan 8.210 nan 0.000 0.432 20 K N 1.879 122.248 120.400 -0.052 0.000 2.160 20 K HA -0.150 4.170 4.320 0.000 0.000 0.206 20 K C 1.175 177.748 176.600 -0.044 0.000 1.047 20 K CA 2.219 58.472 56.287 -0.056 0.000 0.930 20 K CB -0.337 32.137 32.500 -0.043 0.000 0.720 20 K HN 0.465 nan 8.250 nan 0.000 0.450 21 N N 0.783 119.463 118.700 -0.033 0.000 2.453 21 N HA -0.093 4.647 4.740 0.000 0.000 0.183 21 N C 0.733 176.228 175.510 -0.025 0.000 1.041 21 N CA 0.955 53.990 53.050 -0.025 0.000 0.900 21 N CB 0.123 38.599 38.487 -0.018 0.000 0.961 21 N HN 0.207 nan 8.380 nan 0.000 0.443 22 K N -0.139 120.241 120.400 -0.032 0.000 2.374 22 K HA 0.191 4.511 4.320 0.000 0.000 0.196 22 K C -0.271 176.309 176.600 -0.034 0.000 1.023 22 K CA 0.030 56.298 56.287 -0.031 0.000 1.103 22 K CB 0.842 33.323 32.500 -0.032 0.000 0.848 22 K HN 0.085 nan 8.250 nan 0.000 0.528 23 I N 2.489 123.035 120.570 -0.039 0.000 2.322 23 I HA 0.108 4.278 4.170 0.000 0.000 0.292 23 I C 0.190 176.309 176.117 0.002 0.000 1.060 23 I CA -0.104 61.179 61.300 -0.027 0.000 1.309 23 I CB 0.524 38.481 38.000 -0.073 0.000 1.415 23 I HN 0.049 nan 8.210 nan 0.000 0.492 24 R N 5.903 126.416 120.500 0.022 0.000 2.210 24 R HA 0.153 4.493 4.340 0.000 0.000 0.338 24 R C -0.112 176.223 176.300 0.059 0.000 1.062 24 R CA -0.717 55.400 56.100 0.028 0.000 0.902 24 R CB 0.666 30.978 30.300 0.020 0.000 1.050 24 R HN 0.364 nan 8.270 nan 0.000 0.461 25 K N 1.583 122.009 120.400 0.044 0.000 2.382 25 K HA 0.078 4.398 4.320 0.000 0.000 0.275 25 K C -0.166 176.464 176.600 0.051 0.000 1.009 25 K CA 0.191 56.509 56.287 0.053 0.000 0.970 25 K CB 1.491 33.999 32.500 0.014 0.000 0.934 25 K HN 0.552 nan 8.250 nan 0.000 0.479 26 S N 1.423 117.161 115.700 0.064 0.000 2.556 26 S HA 0.343 4.813 4.470 0.000 0.000 0.271 26 S C 0.427 175.048 174.600 0.035 0.000 1.135 26 S CA -0.810 57.429 58.200 0.065 0.000 0.858 26 S CB 1.156 64.424 63.200 0.113 0.000 1.114 26 S HN 0.577 nan 8.310 nan 0.000 0.468 27 R N 1.492 122.009 120.500 0.028 0.000 2.276 27 R HA 0.005 4.345 4.340 0.000 0.000 0.203 27 R C 1.839 178.162 176.300 0.037 0.000 1.017 27 R CA 1.367 57.467 56.100 0.001 0.000 1.010 27 R CB -0.550 29.754 30.300 0.007 0.000 0.900 27 R HN 0.629 nan 8.270 nan 0.000 0.469 28 V N -2.616 117.364 119.914 0.111 0.000 2.809 28 V HA -0.062 4.058 4.120 0.000 0.000 0.256 28 V C 0.364 176.589 176.094 0.218 0.000 1.080 28 V CA 0.835 63.260 62.300 0.208 0.000 1.102 28 V CB -0.567 31.423 31.823 0.278 0.000 0.705 28 V HN 0.168 nan 8.190 nan 0.000 0.475 29 Y N 0.983 121.219 120.300 -0.108 0.000 2.344 29 Y HA 0.515 5.066 4.550 0.000 0.000 0.328 29 Y C 0.304 176.005 175.900 -0.331 0.000 1.067 29 Y CA -1.184 56.697 58.100 -0.365 0.000 1.247 29 Y CB 1.376 39.448 38.460 -0.647 0.000 1.113 29 Y HN 0.005 nan 8.280 nan 0.000 0.465 30 K N 6.014 125.910 120.400 -0.839 0.000 2.965 30 K HA 0.231 4.551 4.320 0.000 0.000 0.216 30 K C -1.525 174.392 176.600 -1.138 0.000 1.164 30 K CA -0.108 55.702 56.287 -0.796 0.000 1.153 30 K CB 0.353 32.453 32.500 -0.667 0.000 1.045 30 K HN 0.424 nan 8.250 nan 0.000 0.460 31 Y N -0.374 119.414 120.300 -0.854 0.000 2.446 31 Y HA 0.171 4.721 4.550 0.000 0.000 0.345 31 Y C 0.636 176.381 175.900 -0.257 0.000 0.984 31 Y CA -1.206 56.519 58.100 -0.624 0.000 1.058 31 Y CB 1.292 39.242 38.460 -0.850 0.000 1.220 31 Y HN 0.026 nan 8.280 nan 0.000 0.455 32 D N 2.640 123.036 120.400 -0.006 0.000 2.519 32 D HA 0.193 4.833 4.640 0.000 0.000 0.238 32 D C -0.328 176.022 176.300 0.083 0.000 1.192 32 D CA 0.614 54.634 54.000 0.033 0.000 0.835 32 D CB -0.089 40.701 40.800 -0.017 0.000 0.975 32 D HN 0.366 nan 8.370 nan 0.000 0.490 33 I N 1.074 121.752 120.570 0.179 0.000 2.404 33 I HA 0.120 4.290 4.170 0.000 0.000 0.293 33 I C -0.029 176.304 176.117 0.359 0.000 0.992 33 I CA -1.177 60.236 61.300 0.189 0.000 1.149 33 I CB 2.172 40.228 38.000 0.093 0.000 1.315 33 I HN -0.213 nan 8.210 nan 0.000 0.446 34 L N 6.851 128.224 121.223 0.249 0.000 2.534 34 L HA 0.121 4.461 4.340 0.000 0.000 0.271 34 L C -0.379 176.709 176.870 0.363 0.000 1.178 34 L CA 1.028 56.053 54.840 0.308 0.000 0.907 34 L CB -0.079 42.069 42.059 0.149 0.000 1.164 34 L HN 0.485 nan 8.230 nan 0.000 0.482 35 D N 2.137 122.790 120.400 0.422 0.000 2.575 35 D HA 0.144 4.784 4.640 0.000 0.000 0.250 35 D C 0.812 177.170 176.300 0.098 0.000 1.279 35 D CA 0.246 54.366 54.000 0.200 0.000 0.925 35 D CB 1.758 42.632 40.800 0.123 0.000 1.261 35 D HN 0.604 nan 8.370 nan 0.000 0.567 36 S N 3.447 119.234 115.700 0.145 0.000 2.469 36 S HA -0.165 4.305 4.470 0.000 0.000 0.238 36 S C 1.351 176.019 174.600 0.113 0.000 0.998 36 S CA 0.707 58.991 58.200 0.141 0.000 0.957 36 S CB -0.072 63.200 63.200 0.119 0.000 0.764 36 S HN 0.407 nan 8.310 nan 0.000 0.514 37 N N 0.959 119.652 118.700 -0.012 0.000 2.223 37 N HA -0.018 4.722 4.740 0.000 0.000 0.185 37 N C 0.851 176.149 175.510 -0.355 0.000 1.016 37 N CA 1.452 54.361 53.050 -0.234 0.000 0.863 37 N CB -0.393 37.853 38.487 -0.403 0.000 0.983 37 N HN 0.708 nan 8.380 nan 0.000 0.429 38 Y N -1.786 118.385 120.300 -0.214 0.000 2.483 38 Y HA 0.228 4.778 4.550 0.000 0.000 0.258 38 Y C 0.910 176.560 175.900 -0.417 0.000 1.083 38 Y CA 0.157 58.021 58.100 -0.393 0.000 1.283 38 Y CB 0.284 38.206 38.460 -0.896 0.000 1.178 38 Y HN 0.198 nan 8.280 nan 0.000 0.515 39 H N -1.974 117.109 119.070 0.023 0.000 2.674 39 H HA 0.083 4.639 4.556 0.000 0.000 0.274 39 H C 1.032 176.290 175.328 -0.116 0.000 1.121 39 H CA -0.186 55.812 56.048 -0.083 0.000 1.132 39 H CB -0.010 29.747 29.762 -0.008 0.000 1.606 39 H HN 0.383 nan 8.280 nan 0.000 0.558 40 Y N 0.989 121.324 120.300 0.059 0.000 2.102 40 Y HA -0.284 4.266 4.550 0.000 0.000 0.280 40 Y C 1.889 177.807 175.900 0.031 0.000 1.178 40 Y CA 0.860 58.976 58.100 0.026 0.000 1.146 40 Y CB -0.421 38.028 38.460 -0.018 0.000 0.968 40 Y HN -0.103 nan 8.280 nan 0.000 0.504 41 K N 1.172 121.394 120.400 -0.297 0.000 1.991 41 K HA -0.102 4.218 4.320 0.000 0.000 0.212 41 K C 2.499 179.060 176.600 -0.065 0.000 1.049 41 K CA 1.426 57.629 56.287 -0.139 0.000 0.932 41 K CB -1.100 31.257 32.500 -0.238 0.000 0.717 41 K HN 0.497 nan 8.250 nan 0.000 0.441 42 A N 0.706 123.479 122.820 -0.078 0.000 2.186 42 A HA -0.087 4.233 4.320 0.000 0.000 0.219 42 A C 1.907 179.480 177.584 -0.017 0.000 1.159 42 A CA 1.247 53.260 52.037 -0.040 0.000 0.680 42 A CB -0.452 18.520 19.000 -0.046 0.000 0.787 42 A HN 0.266 nan 8.150 nan 0.000 0.467 43 M N -1.494 118.110 119.600 0.008 0.000 2.428 43 M HA 0.074 4.555 4.480 0.000 0.000 0.239 43 M C 1.389 177.700 176.300 0.017 0.000 1.121 43 M CA 0.123 55.435 55.300 0.019 0.000 1.019 43 M CB 0.152 32.784 32.600 0.053 0.000 1.485 43 M HN 0.448 nan 8.290 nan 0.000 0.484 44 E N 1.769 121.979 120.200 0.018 0.000 2.085 44 E HA -0.213 4.137 4.350 0.000 0.000 0.194 44 E C 0.978 177.584 176.600 0.009 0.000 0.994 44 E CA 1.235 57.647 56.400 0.020 0.000 0.801 44 E CB 0.110 29.822 29.700 0.021 0.000 0.743 44 E HN 0.517 nan 8.360 nan 0.000 0.453 45 K N 0.219 120.621 120.400 0.003 0.000 2.593 45 K HA 0.217 4.538 4.320 0.000 0.000 0.208 45 K C -0.297 176.302 176.600 -0.001 0.000 1.051 45 K CA -0.357 55.931 56.287 0.002 0.000 1.111 45 K CB 0.375 32.876 32.500 0.002 0.000 0.849 45 K HN -0.087 nan 8.250 nan 0.000 0.479 46 L N 2.325 123.544 121.223 -0.007 0.000 2.331 46 L HA 0.173 4.513 4.340 0.000 0.000 0.278 46 L C 0.010 176.870 176.870 -0.017 0.000 1.106 46 L CA -0.102 54.727 54.840 -0.017 0.000 0.824 46 L CB 0.817 42.857 42.059 -0.032 0.000 1.142 46 L HN 0.178 nan 8.230 nan 0.000 0.443 47 K N 4.428 124.824 120.400 -0.006 0.000 2.511 47 K HA -0.062 4.258 4.320 0.000 0.000 0.280 47 K C -0.188 176.401 176.600 -0.017 0.000 1.008 47 K CA 0.466 56.762 56.287 0.016 0.000 1.050 47 K CB 0.132 32.667 32.500 0.059 0.000 0.889 47 K HN 0.794 nan 8.250 nan 0.000 0.484 48 D N 2.011 122.417 120.400 0.011 0.000 2.837 48 D HA -0.195 4.446 4.640 0.000 0.000 0.230 48 D C 0.914 177.175 176.300 -0.066 0.000 1.152 48 D CA 1.440 55.440 54.000 0.000 0.000 0.736 48 D CB -0.586 40.250 40.800 0.059 0.000 1.084 48 D HN 0.838 nan 8.370 nan 0.000 0.429 49 K N 0.198 120.571 120.400 -0.045 0.000 2.211 49 K HA -0.193 4.127 4.320 0.000 0.000 0.204 49 K C 1.319 177.912 176.600 -0.011 0.000 1.047 49 K CA 1.428 57.690 56.287 -0.041 0.000 0.935 49 K CB -0.065 32.426 32.500 -0.015 0.000 0.728 49 K HN 0.054 nan 8.250 nan 0.000 0.452 50 E N 1.295 121.499 120.200 0.007 0.000 2.347 50 E HA -0.105 4.245 4.350 0.000 0.000 0.196 50 E C 1.712 178.379 176.600 0.111 0.000 1.008 50 E CA 1.306 57.724 56.400 0.031 0.000 0.852 50 E CB -0.205 29.480 29.700 -0.023 0.000 0.783 50 E HN 0.702 nan 8.360 nan 0.000 0.505 51 M N -1.277 118.367 119.600 0.072 0.000 2.405 51 M HA 0.391 4.871 4.480 0.000 0.000 0.292 51 M C -0.116 176.224 176.300 0.067 0.000 1.111 51 M CA -0.099 55.254 55.300 0.088 0.000 0.979 51 M CB 0.761 33.320 32.600 -0.068 0.000 1.426 51 M HN -0.249 nan 8.290 nan 0.000 0.509 52 R N 0.165 120.665 120.500 -0.000 0.000 2.892 52 R HA 0.690 5.030 4.340 0.000 0.000 0.265 52 R C 0.315 176.649 176.300 0.057 0.000 1.025 52 R CA -0.356 55.722 56.100 -0.037 0.000 0.982 52 R CB 1.467 31.630 30.300 -0.228 0.000 1.185 52 R HN 0.373 nan 8.270 nan 0.000 0.484 53 G N 1.420 110.275 108.800 0.091 0.000 2.272 53 G HA2 -0.245 3.715 3.960 0.000 0.000 0.280 53 G HA3 -0.245 3.715 3.960 0.000 0.000 0.280 53 G C -0.183 174.828 174.900 0.184 0.000 1.067 53 G CA -0.125 45.066 45.100 0.152 0.000 0.902 53 G HN 0.302 nan 8.290 nan 0.000 0.500 54 R N -0.773 119.851 120.500 0.206 0.000 2.738 54 R HA 0.250 4.590 4.340 0.000 0.000 0.280 54 R C -1.984 174.481 176.300 0.275 0.000 1.456 54 R CA -1.378 54.856 56.100 0.223 0.000 1.612 54 R CB 1.174 31.596 30.300 0.203 0.000 1.286 54 R HN 0.199 nan 8.270 nan 0.000 0.660 55 P HA -0.114 nan 4.420 nan 0.000 0.223 55 P C 0.730 178.330 177.300 0.499 0.000 1.151 55 P CA 0.989 64.360 63.100 0.452 0.000 0.787 55 P CB 0.281 32.285 31.700 0.506 0.000 0.788 56 D N -0.095 120.536 120.400 0.386 0.000 2.218 56 D HA -0.166 4.474 4.640 0.000 0.000 0.204 56 D C 1.823 178.192 176.300 0.115 0.000 0.976 56 D CA 0.913 55.011 54.000 0.165 0.000 0.853 56 D CB -1.341 39.333 40.800 -0.210 0.000 0.939 56 D HN 0.204 nan 8.370 nan 0.000 0.481 57 I N 0.228 120.921 120.570 0.206 0.000 2.226 57 I HA -0.230 3.941 4.170 0.000 0.000 0.245 57 I C 2.072 178.316 176.117 0.211 0.000 1.100 57 I CA 0.666 62.130 61.300 0.274 0.000 1.374 57 I CB -0.164 37.995 38.000 0.265 0.000 1.057 57 I HN -0.015 nan 8.210 nan 0.000 0.413 58 I N 0.046 120.740 120.570 0.207 0.000 2.252 58 I HA -0.295 3.876 4.170 0.000 0.000 0.245 58 I C 2.518 178.664 176.117 0.050 0.000 1.102 58 I CA 1.646 63.061 61.300 0.193 0.000 1.385 58 I CB -1.816 36.379 38.000 0.325 0.000 1.064 58 I HN 0.387 nan 8.210 nan 0.000 0.414 59 H N 1.179 120.057 119.070 -0.320 0.000 2.265 59 H HA -0.181 4.376 4.556 0.000 0.000 0.295 59 H C 2.450 177.546 175.328 -0.387 0.000 1.084 59 H CA 2.189 57.743 56.048 -0.822 0.000 1.261 59 H CB 0.178 29.348 29.762 -0.987 0.000 1.360 59 H HN 0.193 nan 8.280 nan 0.000 0.487 60 I N 0.317 120.659 120.570 -0.381 0.000 2.226 60 I HA -0.246 3.924 4.170 0.000 0.000 0.245 60 I C 2.792 178.792 176.117 -0.195 0.000 1.100 60 I CA 1.075 62.105 61.300 -0.449 0.000 1.374 60 I CB -0.285 37.313 38.000 -0.669 0.000 1.057 60 I HN 0.190 nan 8.210 nan 0.000 0.413 61 S N 0.910 116.615 115.700 0.009 0.000 2.359 61 S HA -0.152 4.319 4.470 0.000 0.000 0.224 61 S C 2.030 176.624 174.600 -0.010 0.000 1.035 61 S CA 1.373 59.618 58.200 0.074 0.000 1.018 61 S CB -0.437 62.828 63.200 0.109 0.000 0.876 61 S HN 0.342 nan 8.310 nan 0.000 0.448 62 L N 0.996 122.200 121.223 -0.033 0.000 2.093 62 L HA -0.071 4.269 4.340 0.000 0.000 0.208 62 L C 2.214 179.045 176.870 -0.066 0.000 1.085 62 L CA 0.882 55.708 54.840 -0.023 0.000 0.755 62 L CB -0.549 41.534 42.059 0.040 0.000 0.904 62 L HN 0.306 nan 8.230 nan 0.000 0.435 63 L N -0.406 120.728 121.223 -0.150 0.000 2.042 63 L HA -0.260 4.080 4.340 0.000 0.000 0.210 63 L C 2.336 179.157 176.870 -0.081 0.000 1.076 63 L CA 1.163 55.912 54.840 -0.151 0.000 0.749 63 L CB -0.681 41.209 42.059 -0.281 0.000 0.893 63 L HN 0.377 nan 8.230 nan 0.000 0.432 64 N N 0.377 119.036 118.700 -0.069 0.000 2.080 64 N HA -0.114 4.627 4.740 0.000 0.000 0.189 64 N C 1.892 177.382 175.510 -0.032 0.000 1.036 64 N CA 1.323 54.365 53.050 -0.014 0.000 0.846 64 N CB -0.276 38.210 38.487 -0.001 0.000 1.015 64 N HN 0.247 nan 8.380 nan 0.000 0.423 65 I N 0.830 121.362 120.570 -0.063 0.000 2.163 65 I HA -0.242 3.928 4.170 0.000 0.000 0.243 65 I C 1.987 178.052 176.117 -0.087 0.000 1.085 65 I CA 0.929 62.179 61.300 -0.083 0.000 1.347 65 I CB -0.255 37.705 38.000 -0.065 0.000 1.044 65 I HN 0.067 nan 8.210 nan 0.000 0.408 66 L N 0.019 121.197 121.223 -0.076 0.000 2.201 66 L HA -0.202 4.138 4.340 0.000 0.000 0.212 66 L C 1.683 178.444 176.870 -0.182 0.000 1.105 66 L CA 1.186 55.964 54.840 -0.103 0.000 0.775 66 L CB -0.379 41.650 42.059 -0.051 0.000 0.913 66 L HN 0.240 nan 8.230 nan 0.000 0.440 67 D N -0.721 119.622 120.400 -0.097 0.000 2.349 67 D HA -0.013 4.628 4.640 0.000 0.000 0.214 67 D C 0.919 177.225 176.300 0.010 0.000 1.063 67 D CA -0.015 53.970 54.000 -0.024 0.000 0.847 67 D CB 0.302 41.164 40.800 0.103 0.000 0.933 67 D HN 0.174 nan 8.370 nan 0.000 0.513 68 S N -0.519 115.158 115.700 -0.039 0.000 2.576 68 S HA 0.201 4.671 4.470 0.000 0.000 0.276 68 S C -1.632 173.007 174.600 0.064 0.000 1.339 68 S CA -1.024 57.247 58.200 0.118 0.000 1.039 68 S CB 1.634 64.886 63.200 0.088 0.000 0.902 68 S HN -0.132 nan 8.310 nan 0.000 0.516 69 P HA -0.104 nan 4.420 nan 0.000 0.215 69 P C 1.518 178.839 177.300 0.035 0.000 1.153 69 P CA 0.548 63.737 63.100 0.148 0.000 0.853 69 P CB -0.071 31.641 31.700 0.020 0.000 0.788 70 I N -0.327 120.225 120.570 -0.031 0.000 2.315 70 I HA -0.259 3.911 4.170 0.000 0.000 0.251 70 I C 1.826 177.931 176.117 -0.021 0.000 1.125 70 I CA 1.721 62.998 61.300 -0.038 0.000 1.392 70 I CB -0.763 37.194 38.000 -0.073 0.000 1.065 70 I HN -0.127 nan 8.210 nan 0.000 0.424 71 N N -0.869 117.785 118.700 -0.078 0.000 2.300 71 N HA -0.170 4.570 4.740 0.000 0.000 0.179 71 N C 1.935 177.371 175.510 -0.124 0.000 1.016 71 N CA 1.106 54.084 53.050 -0.119 0.000 0.876 71 N CB -0.140 38.233 38.487 -0.190 0.000 0.979 71 N HN 0.413 nan 8.380 nan 0.000 0.432 72 H N 0.330 119.408 119.070 0.014 0.000 2.423 72 H HA 0.029 4.585 4.556 0.000 0.000 0.297 72 H C 0.862 176.197 175.328 0.011 0.000 1.075 72 H CA 1.004 57.060 56.048 0.013 0.000 1.342 72 H CB 0.111 29.881 29.762 0.014 0.000 1.395 72 H HN 0.525 nan 8.280 nan 0.000 0.530 73 E N 0.837 121.101 120.200 0.106 0.000 2.502 73 E HA -0.031 4.319 4.350 0.000 0.000 0.194 73 E C 0.284 176.913 176.600 0.049 0.000 1.062 73 E CA -0.134 56.306 56.400 0.066 0.000 0.867 73 E CB 0.349 30.075 29.700 0.044 0.000 0.888 73 E HN 0.072 nan 8.360 nan 0.000 0.510 74 K N 0.200 120.624 120.400 0.040 0.000 3.129 74 K HA -0.209 4.111 4.320 0.000 0.000 0.273 74 K C -0.080 176.543 176.600 0.039 0.000 1.123 74 K CA 0.788 57.093 56.287 0.030 0.000 0.800 74 K CB -1.644 30.874 32.500 0.031 0.000 1.238 74 K HN 0.271 nan 8.250 nan 0.000 0.492 75 K N 0.176 120.612 120.400 0.059 0.000 2.399 75 K HA 0.268 4.588 4.320 0.000 0.000 0.204 75 K C 0.485 177.178 176.600 0.154 0.000 1.023 75 K CA 0.005 56.352 56.287 0.101 0.000 1.127 75 K CB 0.482 33.072 32.500 0.150 0.000 0.856 75 K HN 0.077 nan 8.250 nan 0.000 0.514 76 L N 1.334 122.614 121.223 0.097 0.000 2.362 76 L HA 0.371 4.712 4.340 0.000 0.000 0.271 76 L C -0.590 176.307 176.870 0.045 0.000 1.002 76 L CA -1.039 53.865 54.840 0.107 0.000 0.818 76 L CB 1.621 43.713 42.059 0.054 0.000 1.298 76 L HN 0.049 nan 8.230 nan 0.000 0.420 77 N N 3.724 122.465 118.700 0.067 0.000 2.419 77 N HA 0.542 5.282 4.740 0.000 0.000 0.277 77 N C -0.906 174.508 175.510 -0.160 0.000 1.006 77 N CA -0.318 52.698 53.050 -0.057 0.000 0.923 77 N CB 2.546 41.080 38.487 0.079 0.000 1.140 77 N HN 0.418 nan 8.380 nan 0.000 0.488 78 I N 2.721 123.060 120.570 -0.386 0.000 2.378 78 I HA 0.334 4.504 4.170 0.000 0.000 0.291 78 I C -0.991 174.832 176.117 -0.489 0.000 0.992 78 I CA -0.655 60.483 61.300 -0.268 0.000 1.154 78 I CB 0.690 38.606 38.000 -0.139 0.000 1.315 78 I HN 0.323 nan 8.210 nan 0.000 0.448 79 Y N 6.041 126.388 120.300 0.078 0.000 2.442 79 Y HA 0.523 5.073 4.550 0.000 0.000 0.344 79 Y C -0.339 175.626 175.900 0.107 0.000 0.976 79 Y CA -1.027 57.126 58.100 0.089 0.000 1.040 79 Y CB 1.891 40.406 38.460 0.093 0.000 1.228 79 Y HN 0.231 nan 8.280 nan 0.000 0.451 80 I N 3.783 124.509 120.570 0.259 0.000 2.328 80 I HA 0.153 4.323 4.170 0.000 0.000 0.287 80 I C -0.134 176.127 176.117 0.240 0.000 1.012 80 I CA -0.512 60.921 61.300 0.222 0.000 1.195 80 I CB 0.649 38.753 38.000 0.173 0.000 1.350 80 I HN 0.711 nan 8.210 nan 0.000 0.464 81 H N 6.119 125.283 119.070 0.157 0.000 2.467 81 H HA 0.450 5.007 4.556 0.000 0.000 0.326 81 H C -0.681 174.732 175.328 0.142 0.000 1.094 81 H CA -0.184 55.939 56.048 0.125 0.000 1.253 81 H CB 1.610 31.427 29.762 0.091 0.000 1.439 81 H HN 0.683 nan 8.280 nan 0.000 0.479 82 T N 1.470 115.723 114.554 -0.502 0.000 2.944 82 T HA 0.049 4.399 4.350 0.000 0.000 0.284 82 T C 1.230 175.755 174.700 -0.291 0.000 1.010 82 T CA -0.793 61.173 62.100 -0.223 0.000 1.025 82 T CB 1.060 69.891 68.868 -0.061 0.000 1.079 82 T HN 0.690 nan 8.240 nan 0.000 0.516 83 Y N 1.710 121.957 120.300 -0.088 0.000 2.139 83 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 83 Y C 1.739 177.614 175.900 -0.041 0.000 1.179 83 Y CA 2.457 60.545 58.100 -0.020 0.000 1.161 83 Y CB -0.134 38.343 38.460 0.029 0.000 0.970 83 Y HN 0.801 nan 8.280 nan 0.000 0.511 84 D N -1.303 119.153 120.400 0.094 0.000 2.460 84 D HA 0.021 4.661 4.640 0.000 0.000 0.229 84 D C -0.443 175.835 176.300 -0.037 0.000 1.170 84 D CA 0.531 54.557 54.000 0.042 0.000 0.827 84 D CB -0.696 40.183 40.800 0.132 0.000 0.973 84 D HN 0.324 nan 8.370 nan 0.000 0.496 85 D N 0.355 120.673 120.400 -0.137 0.000 2.716 85 D HA -0.154 4.486 4.640 0.000 0.000 0.239 85 D C -0.511 175.782 176.300 -0.011 0.000 1.125 85 D CA 0.714 54.691 54.000 -0.038 0.000 0.681 85 D CB -1.172 39.668 40.800 0.068 0.000 1.070 85 D HN 0.502 nan 8.370 nan 0.000 0.432 86 K N -0.387 119.974 120.400 -0.065 0.000 2.156 86 K HA 0.684 5.004 4.320 0.000 0.000 0.254 86 K C -0.095 176.526 176.600 0.034 0.000 0.950 86 K CA -0.809 55.481 56.287 0.006 0.000 0.849 86 K CB 2.482 34.987 32.500 0.009 0.000 1.100 86 K HN -0.161 nan 8.250 nan 0.000 0.434 87 V N 3.997 123.969 119.914 0.097 0.000 2.444 87 V HA 0.335 4.455 4.120 0.000 0.000 0.294 87 V C -0.672 175.509 176.094 0.145 0.000 1.022 87 V CA -0.863 61.530 62.300 0.155 0.000 0.850 87 V CB 1.242 33.173 31.823 0.181 0.000 0.992 87 V HN 0.568 nan 8.190 nan 0.000 0.426 88 L N 4.832 126.148 121.223 0.155 0.000 2.272 88 L HA 0.554 4.894 4.340 0.000 0.000 0.289 88 L C 0.159 177.118 176.870 0.147 0.000 1.032 88 L CA -0.421 54.492 54.840 0.120 0.000 0.810 88 L CB 1.344 43.455 42.059 0.086 0.000 1.205 88 L HN 0.551 nan 8.230 nan 0.000 0.422 89 K N 4.660 125.125 120.400 0.107 0.000 2.248 89 K HA 0.402 4.722 4.320 0.000 0.000 0.281 89 K C -0.747 175.810 176.600 -0.072 0.000 1.054 89 K CA -0.661 55.619 56.287 -0.012 0.000 0.903 89 K CB 0.880 33.403 32.500 0.039 0.000 1.077 89 K HN 0.446 nan 8.250 nan 0.000 0.474 90 I N 4.245 124.734 120.570 -0.135 0.000 2.304 90 I HA 0.085 4.255 4.170 0.000 0.000 0.291 90 I C 0.499 176.551 176.117 -0.108 0.000 1.018 90 I CA -0.638 60.610 61.300 -0.086 0.000 1.260 90 I CB 0.692 38.662 38.000 -0.049 0.000 1.390 90 I HN 0.697 nan 8.210 nan 0.000 0.475 91 N N 8.864 127.512 118.700 -0.086 0.000 2.454 91 N HA 0.028 4.768 4.740 0.000 0.000 0.260 91 N C -1.715 173.757 175.510 -0.064 0.000 1.218 91 N CA -0.870 52.134 53.050 -0.077 0.000 0.904 91 N CB 1.575 40.015 38.487 -0.079 0.000 1.065 91 N HN 0.264 nan 8.380 nan 0.000 0.462 92 P HA -0.114 nan 4.420 nan 0.000 0.220 92 P C 0.050 177.330 177.300 -0.035 0.000 1.144 92 P CA 1.389 64.459 63.100 -0.051 0.000 0.800 92 P CB 0.227 31.905 31.700 -0.037 0.000 0.772 93 E N -1.752 118.436 120.200 -0.020 0.000 2.463 93 E HA 0.066 4.416 4.350 0.000 0.000 0.193 93 E C 0.019 176.616 176.600 -0.005 0.000 1.041 93 E CA 0.061 56.462 56.400 0.003 0.000 0.879 93 E CB -0.267 29.444 29.700 0.019 0.000 0.997 93 E HN 0.186 nan 8.360 nan 0.000 0.478 94 T N 1.952 116.491 114.554 -0.025 0.000 2.908 94 T HA -0.016 4.335 4.350 0.000 0.000 0.301 94 T C 0.319 175.027 174.700 0.013 0.000 1.019 94 T CA 0.431 62.518 62.100 -0.021 0.000 1.152 94 T CB 0.597 69.453 68.868 -0.020 0.000 0.966 94 T HN 0.062 nan 8.240 nan 0.000 0.540 95 R N 3.087 123.602 120.500 0.026 0.000 2.233 95 R HA 0.365 4.705 4.340 0.000 0.000 0.334 95 R C -0.817 175.524 176.300 0.068 0.000 1.037 95 R CA -0.720 55.408 56.100 0.048 0.000 0.920 95 R CB 0.157 30.486 30.300 0.049 0.000 1.137 95 R HN 0.411 nan 8.270 nan 0.000 0.492 96 L N 6.555 127.830 121.223 0.087 0.000 2.326 96 L HA 0.420 4.761 4.340 0.000 0.000 0.278 96 L C -2.102 174.868 176.870 0.167 0.000 1.092 96 L CA -1.895 53.035 54.840 0.149 0.000 0.810 96 L CB 1.099 43.265 42.059 0.179 0.000 1.153 96 L HN 0.510 nan 8.230 nan 0.000 0.439 97 P HA 0.139 nan 4.420 nan 0.000 0.265 97 P C -0.300 177.165 177.300 0.274 0.000 1.193 97 P CA -0.058 63.152 63.100 0.184 0.000 0.765 97 P CB 0.614 32.407 31.700 0.156 0.000 0.823 98 R N 1.082 121.696 120.500 0.190 0.000 2.200 98 R HA 0.045 4.385 4.340 0.000 0.000 0.208 98 R C 1.000 177.450 176.300 0.250 0.000 1.033 98 R CA 0.435 56.648 56.100 0.189 0.000 1.000 98 R CB -0.446 29.899 30.300 0.075 0.000 0.906 98 R HN 0.493 nan 8.270 nan 0.000 0.462 99 N N 0.446 119.251 118.700 0.175 0.000 2.442 99 N HA -0.116 4.624 4.740 0.000 0.000 0.265 99 N C 0.415 175.995 175.510 0.116 0.000 1.138 99 N CA 0.077 53.211 53.050 0.141 0.000 0.956 99 N CB 0.507 39.048 38.487 0.091 0.000 1.067 99 N HN 0.048 nan 8.380 nan 0.000 0.474 100 Y N 5.896 126.187 120.300 -0.014 0.000 2.114 100 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 100 Y C 1.338 177.294 175.900 0.094 0.000 1.165 100 Y CA 1.821 59.856 58.100 -0.108 0.000 1.148 100 Y CB -0.295 38.184 38.460 0.033 0.000 0.972 100 Y HN 0.561 nan 8.280 nan 0.000 0.504 101 F N 0.580 120.398 119.950 -0.220 0.000 2.134 101 F HA -0.170 4.357 4.527 0.000 0.000 0.299 101 F C 2.430 178.003 175.800 -0.378 0.000 1.097 101 F CA 1.643 59.399 58.000 -0.407 0.000 1.264 101 F CB -1.062 37.913 39.000 -0.042 0.000 1.001 101 F HN 0.087 nan 8.300 nan 0.000 0.479 102 R N -0.876 119.650 120.500 0.043 0.000 2.081 102 R HA -0.214 4.126 4.340 0.000 0.000 0.235 102 R C 2.216 178.466 176.300 -0.082 0.000 1.131 102 R CA 1.738 57.843 56.100 0.008 0.000 0.960 102 R CB -1.107 29.230 30.300 0.063 0.000 0.856 102 R HN 0.268 nan 8.270 nan 0.000 0.436 103 F N 1.989 121.777 119.950 -0.271 0.000 2.091 103 F HA -0.204 4.324 4.527 0.000 0.000 0.299 103 F C 1.892 177.469 175.800 -0.371 0.000 1.103 103 F CA 1.514 59.320 58.000 -0.323 0.000 1.228 103 F CB -0.309 38.343 39.000 -0.579 0.000 0.984 103 F HN -0.110 nan 8.300 nan 0.000 0.477 104 L N 0.144 120.936 121.223 -0.719 0.000 2.042 104 L HA -0.177 4.163 4.340 0.000 0.000 0.210 104 L C 2.859 179.336 176.870 -0.655 0.000 1.076 104 L CA 1.378 55.678 54.840 -0.899 0.000 0.749 104 L CB -1.748 39.503 42.059 -1.347 0.000 0.893 104 L HN 0.394 nan 8.230 nan 0.000 0.432 105 G N -0.207 108.304 108.800 -0.483 0.000 2.446 105 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 105 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 105 G C 1.590 176.401 174.900 -0.148 0.000 1.168 105 G CA 1.046 46.083 45.100 -0.107 0.000 0.771 105 G HN 0.195 nan 8.290 nan 0.000 0.551 106 V N 1.161 120.954 119.914 -0.201 0.000 2.261 106 V HA -0.194 3.926 4.120 0.000 0.000 0.246 106 V C 2.961 178.919 176.094 -0.228 0.000 1.047 106 V CA 1.895 64.091 62.300 -0.174 0.000 1.015 106 V CB -0.415 31.320 31.823 -0.147 0.000 0.642 106 V HN 0.252 nan 8.190 nan 0.000 0.446 107 M N -0.432 118.926 119.600 -0.403 0.000 2.159 107 M HA -0.175 4.305 4.480 0.000 0.000 0.263 107 M C 2.170 178.341 176.300 -0.215 0.000 1.063 107 M CA 1.604 56.684 55.300 -0.367 0.000 1.110 107 M CB -1.290 30.940 32.600 -0.617 0.000 1.374 107 M HN 0.522 nan 8.290 nan 0.000 0.411 108 E N 0.640 120.719 120.200 -0.202 0.000 2.070 108 E HA -0.236 4.114 4.350 0.000 0.000 0.197 108 E C 1.885 178.441 176.600 -0.075 0.000 1.004 108 E CA 1.634 57.970 56.400 -0.107 0.000 0.805 108 E CB 0.133 29.795 29.700 -0.063 0.000 0.744 108 E HN 0.500 nan 8.360 nan 0.000 0.451 109 K N -0.164 120.191 120.400 -0.075 0.000 2.103 109 K HA -0.078 4.242 4.320 0.000 0.000 0.204 109 K C 2.195 178.769 176.600 -0.043 0.000 1.052 109 K CA 1.170 57.427 56.287 -0.050 0.000 0.945 109 K CB 0.031 32.505 32.500 -0.043 0.000 0.722 109 K HN 0.049 nan 8.250 nan 0.000 0.443 110 V N 2.111 121.992 119.914 -0.056 0.000 2.295 110 V HA -0.219 3.902 4.120 0.000 0.000 0.246 110 V C 2.197 178.275 176.094 -0.027 0.000 1.049 110 V CA 1.587 63.864 62.300 -0.039 0.000 1.024 110 V CB -0.413 31.381 31.823 -0.048 0.000 0.648 110 V HN 0.269 nan 8.190 nan 0.000 0.447 111 L N -0.667 120.534 121.223 -0.037 0.000 2.201 111 L HA -0.135 4.205 4.340 0.000 0.000 0.212 111 L C 2.364 179.227 176.870 -0.013 0.000 1.105 111 L CA 1.370 56.198 54.840 -0.020 0.000 0.775 111 L CB -0.486 41.559 42.059 -0.023 0.000 0.913 111 L HN 0.277 nan 8.230 nan 0.000 0.440 112 K N -0.280 120.108 120.400 -0.019 0.000 2.432 112 K HA 0.065 4.385 4.320 0.000 0.000 0.196 112 K C 1.248 177.843 176.600 -0.009 0.000 1.038 112 K CA 0.632 56.910 56.287 -0.015 0.000 0.986 112 K CB 0.249 32.735 32.500 -0.022 0.000 0.782 112 K HN 0.406 nan 8.250 nan 0.000 0.485 113 G N 1.466 110.262 108.800 -0.007 0.000 2.179 113 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 113 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 113 G C -0.525 174.375 174.900 0.000 0.000 0.990 113 G CA -0.430 44.670 45.100 -0.000 0.000 0.646 113 G HN 0.327 nan 8.290 nan 0.000 0.517 114 E N 1.329 121.526 120.200 -0.005 0.000 2.366 114 E HA 0.304 4.654 4.350 0.000 0.000 0.266 114 E C 0.784 177.388 176.600 0.006 0.000 1.015 114 E CA -0.408 55.991 56.400 -0.002 0.000 0.906 114 E CB 0.653 30.348 29.700 -0.008 0.000 0.979 114 E HN 0.304 nan 8.360 nan 0.000 0.443 115 R N 2.692 123.201 120.500 0.015 0.000 2.638 115 R HA 0.014 4.354 4.340 0.000 0.000 0.268 115 R C 0.120 176.445 176.300 0.041 0.000 1.006 115 R CA 0.411 56.528 56.100 0.029 0.000 1.088 115 R CB 0.185 30.504 30.300 0.033 0.000 0.950 115 R HN 0.435 nan 8.270 nan 0.000 0.419 116 N N 1.500 120.229 118.700 0.050 0.000 2.549 116 N HA -0.018 4.722 4.740 0.000 0.000 0.290 116 N C 0.579 176.126 175.510 0.061 0.000 1.122 116 N CA -0.362 52.724 53.050 0.060 0.000 0.885 116 N CB 0.749 39.241 38.487 0.008 0.000 1.455 116 N HN 0.686 nan 8.380 nan 0.000 0.521 117 H N 3.473 122.547 119.070 0.006 0.000 2.489 117 H HA -0.000 4.556 4.556 0.000 0.000 0.293 117 H C 0.610 175.944 175.328 0.010 0.000 1.066 117 H CA 0.860 56.913 56.048 0.009 0.000 1.305 117 H CB 0.385 30.152 29.762 0.008 0.000 1.386 117 H HN 0.501 nan 8.280 nan 0.000 0.551 118 L N 0.221 121.179 121.223 -0.442 0.000 2.463 118 L HA 0.287 4.627 4.340 0.000 0.000 0.219 118 L C 0.501 177.288 176.870 -0.138 0.000 1.088 118 L CA 0.194 54.838 54.840 -0.326 0.000 0.849 118 L CB 0.495 42.320 42.059 -0.389 0.000 1.012 118 L HN 0.053 nan 8.230 nan 0.000 0.468 119 I N 0.870 121.385 120.570 -0.091 0.000 2.448 119 I HA 0.229 4.400 4.170 0.000 0.000 0.281 119 I C -0.663 175.448 176.117 -0.010 0.000 1.027 119 I CA -0.608 60.669 61.300 -0.039 0.000 1.111 119 I CB 1.313 39.295 38.000 -0.029 0.000 1.236 119 I HN -0.118 nan 8.210 nan 0.000 0.452 120 K N 7.024 127.429 120.400 0.008 0.000 2.183 120 K HA 0.546 4.866 4.320 0.000 0.000 0.274 120 K C -0.627 176.001 176.600 0.047 0.000 1.009 120 K CA -0.559 55.746 56.287 0.030 0.000 0.888 120 K CB 2.251 34.775 32.500 0.040 0.000 1.078 120 K HN 0.502 nan 8.250 nan 0.000 0.459 121 M N 2.644 122.269 119.600 0.042 0.000 2.294 121 M HA 0.295 4.775 4.480 0.000 0.000 0.335 121 M C -1.011 175.318 176.300 0.049 0.000 1.079 121 M CA -0.121 55.207 55.300 0.047 0.000 0.982 121 M CB 1.193 33.811 32.600 0.030 0.000 1.651 121 M HN 0.602 nan 8.290 nan 0.000 0.437 122 E N 2.103 122.339 120.200 0.060 0.000 2.369 122 E HA 0.359 4.709 4.350 0.000 0.000 0.270 122 E C -1.197 175.434 176.600 0.052 0.000 0.909 122 E CA -0.801 55.631 56.400 0.052 0.000 0.775 122 E CB 2.165 31.899 29.700 0.057 0.000 1.270 122 E HN 0.540 nan 8.360 nan 0.000 0.445 123 E N 2.184 122.409 120.200 0.042 0.000 2.229 123 E HA 0.299 4.649 4.350 0.000 0.000 0.283 123 E C -0.559 176.070 176.600 0.049 0.000 1.030 123 E CA -0.036 56.389 56.400 0.042 0.000 0.836 123 E CB 1.259 30.977 29.700 0.030 0.000 1.068 123 E HN 0.232 nan 8.360 nan 0.000 0.401 124 K N 1.728 122.170 120.400 0.069 0.000 2.600 124 K HA 0.081 4.401 4.320 0.000 0.000 0.262 124 K C -0.857 175.820 176.600 0.128 0.000 0.935 124 K CA -0.377 55.955 56.287 0.075 0.000 0.866 124 K CB 1.427 33.968 32.500 0.067 0.000 1.354 124 K HN 0.602 nan 8.250 nan 0.000 0.419 125 T N 0.676 115.277 114.554 0.079 0.000 2.788 125 T HA 0.158 4.509 4.350 0.000 0.000 0.287 125 T C 1.199 175.852 174.700 -0.078 0.000 1.007 125 T CA -0.705 61.438 62.100 0.072 0.000 1.005 125 T CB 0.848 69.722 68.868 0.010 0.000 1.012 125 T HN 0.519 nan 8.240 nan 0.000 0.530 126 L N 0.762 121.765 121.223 -0.368 0.000 2.046 126 L HA 0.049 4.389 4.340 0.000 0.000 0.208 126 L C 2.448 179.177 176.870 -0.236 0.000 1.077 126 L CA 1.874 56.389 54.840 -0.542 0.000 0.747 126 L CB -1.206 40.427 42.059 -0.710 0.000 0.896 126 L HN 0.826 nan 8.230 nan 0.000 0.432 127 E N -0.215 119.894 120.200 -0.153 0.000 2.077 127 E HA -0.186 4.164 4.350 0.000 0.000 0.193 127 E C 1.915 178.475 176.600 -0.066 0.000 0.989 127 E CA 1.381 57.728 56.400 -0.087 0.000 0.800 127 E CB -0.277 29.390 29.700 -0.055 0.000 0.746 127 E HN 0.516 nan 8.360 nan 0.000 0.452 128 D N 0.157 120.521 120.400 -0.059 0.000 2.117 128 D HA -0.135 4.506 4.640 0.000 0.000 0.197 128 D C 1.974 178.236 176.300 -0.064 0.000 0.987 128 D CA 0.575 54.548 54.000 -0.044 0.000 0.829 128 D CB -0.270 40.515 40.800 -0.024 0.000 0.961 128 D HN 0.086 nan 8.370 nan 0.000 0.460 129 L N 0.931 122.099 121.223 -0.092 0.000 2.013 129 L HA -0.170 4.170 4.340 0.000 0.000 0.212 129 L C 2.230 179.001 176.870 -0.165 0.000 1.073 129 L CA 1.507 56.260 54.840 -0.146 0.000 0.753 129 L CB -0.712 41.235 42.059 -0.188 0.000 0.890 129 L HN 0.002 nan 8.230 nan 0.000 0.432 130 L N -0.319 120.823 121.223 -0.135 0.000 2.012 130 L HA -0.246 4.095 4.340 0.000 0.000 0.210 130 L C 2.389 179.227 176.870 -0.054 0.000 1.073 130 L CA 1.470 56.250 54.840 -0.099 0.000 0.748 130 L CB -0.848 41.169 42.059 -0.071 0.000 0.891 130 L HN 0.400 nan 8.230 nan 0.000 0.431 131 N N -0.016 118.664 118.700 -0.034 0.000 2.142 131 N HA -0.175 4.565 4.740 0.000 0.000 0.186 131 N C 1.758 177.245 175.510 -0.039 0.000 1.023 131 N CA 1.222 54.266 53.050 -0.011 0.000 0.852 131 N CB -0.172 38.312 38.487 -0.005 0.000 0.998 131 N HN 0.419 nan 8.380 nan 0.000 0.424 132 E N 0.567 120.735 120.200 -0.053 0.000 2.150 132 E HA -0.058 4.292 4.350 0.000 0.000 0.193 132 E C 1.681 178.254 176.600 -0.045 0.000 0.985 132 E CA 0.619 56.989 56.400 -0.050 0.000 0.814 132 E CB -0.050 29.622 29.700 -0.046 0.000 0.752 132 E HN 0.535 nan 8.360 nan 0.000 0.466 133 I N -1.587 118.943 120.570 -0.066 0.000 3.812 133 I HA 0.155 4.325 4.170 0.000 0.000 0.320 133 I C 0.095 176.203 176.117 -0.016 0.000 1.276 133 I CA -0.081 61.195 61.300 -0.039 0.000 1.164 133 I CB -0.094 37.856 38.000 -0.084 0.000 1.009 133 I HN -0.063 nan 8.210 nan 0.000 0.431 134 N N 2.506 121.196 118.700 -0.018 0.000 2.714 134 N HA -0.208 4.532 4.740 0.000 0.000 0.252 134 N C 0.081 175.602 175.510 0.018 0.000 1.014 134 N CA 0.751 53.804 53.050 0.005 0.000 0.735 134 N CB -0.940 37.547 38.487 -0.001 0.000 0.924 134 N HN 0.718 nan 8.380 nan 0.000 0.540 135 A N 0.438 123.263 122.820 0.008 0.000 2.524 135 A HA 0.213 4.533 4.320 0.000 0.000 0.250 135 A C 1.205 178.806 177.584 0.029 0.000 1.078 135 A CA 0.514 52.554 52.037 0.004 0.000 0.761 135 A CB 0.411 19.400 19.000 -0.020 0.000 1.012 135 A HN 0.552 nan 8.150 nan 0.000 0.500 136 K N 1.305 121.715 120.400 0.016 0.000 2.309 136 K HA 0.111 4.431 4.320 0.000 0.000 0.210 136 K C -0.147 176.449 176.600 -0.006 0.000 1.114 136 K CA 0.630 56.929 56.287 0.020 0.000 0.912 136 K CB 0.233 32.742 32.500 0.014 0.000 1.198 136 K HN 0.633 nan 8.250 nan 0.000 0.471 137 K N 1.814 122.208 120.400 -0.010 0.000 2.389 137 K HA 0.382 4.703 4.320 0.000 0.000 0.261 137 K C -1.007 175.658 176.600 0.108 0.000 1.014 137 K CA -0.197 56.102 56.287 0.020 0.000 0.920 137 K CB 1.601 34.046 32.500 -0.091 0.000 1.149 137 K HN 0.011 nan 8.250 nan 0.000 0.444 138 I N 2.299 122.928 120.570 0.098 0.000 2.354 138 I HA 0.283 4.453 4.170 0.000 0.000 0.292 138 I C -0.129 175.956 176.117 -0.053 0.000 0.989 138 I CA -0.578 60.716 61.300 -0.009 0.000 1.188 138 I CB 1.794 39.778 38.000 -0.028 0.000 1.342 138 I HN 0.556 nan 8.210 nan 0.000 0.457 139 A N 7.987 130.622 122.820 -0.309 0.000 2.258 139 A HA 0.688 5.008 4.320 0.000 0.000 0.316 139 A C -0.369 177.099 177.584 -0.193 0.000 1.279 139 A CA -0.459 51.297 52.037 -0.467 0.000 0.876 139 A CB 0.239 18.680 19.000 -0.932 0.000 1.170 139 A HN 0.680 nan 8.150 nan 0.000 0.520 140 I N 4.378 124.875 120.570 -0.121 0.000 2.312 140 I HA 0.161 4.331 4.170 0.000 0.000 0.291 140 I C -0.248 175.836 176.117 -0.056 0.000 1.031 140 I CA -0.396 60.870 61.300 -0.057 0.000 1.293 140 I CB 1.164 39.146 38.000 -0.030 0.000 1.403 140 I HN 0.537 nan 8.210 nan 0.000 0.484 141 M N 5.508 125.082 119.600 -0.044 0.000 2.162 141 M HA 0.332 4.813 4.480 0.000 0.000 0.356 141 M C 0.067 176.335 176.300 -0.054 0.000 1.303 141 M CA 0.184 55.452 55.300 -0.054 0.000 1.116 141 M CB 0.315 32.877 32.600 -0.064 0.000 1.632 141 M HN 0.590 nan 8.290 nan 0.000 0.469 142 T N 1.778 116.305 114.554 -0.046 0.000 3.128 142 T HA 0.251 4.601 4.350 0.000 0.000 0.363 142 T C 0.319 175.001 174.700 -0.031 0.000 1.610 142 T CA -0.809 61.270 62.100 -0.036 0.000 1.126 142 T CB 0.962 69.822 68.868 -0.014 0.000 1.416 142 T HN 0.865 nan 8.240 nan 0.000 0.480 143 K N 1.412 121.793 120.400 -0.031 0.000 2.555 143 K HA 0.056 4.376 4.320 0.000 0.000 0.193 143 K C 1.170 177.753 176.600 -0.029 0.000 1.032 143 K CA 1.335 57.605 56.287 -0.029 0.000 1.004 143 K CB -0.314 32.167 32.500 -0.030 0.000 0.804 143 K HN 0.554 nan 8.250 nan 0.000 0.496 144 T N -3.096 111.444 114.554 -0.023 0.000 3.092 144 T HA 0.243 4.593 4.350 0.000 0.000 0.258 144 T C 0.870 175.561 174.700 -0.015 0.000 1.031 144 T CA -0.367 61.721 62.100 -0.020 0.000 0.925 144 T CB 0.541 69.399 68.868 -0.018 0.000 1.036 144 T HN 0.230 nan 8.240 nan 0.000 0.544 145 G N 1.053 109.844 108.800 -0.015 0.000 2.557 145 G HA2 0.465 4.425 3.960 0.000 0.000 0.292 145 G HA3 0.465 4.425 3.960 0.000 0.000 0.292 145 G C -0.451 174.447 174.900 -0.004 0.000 1.237 145 G CA -0.959 44.135 45.100 -0.010 0.000 0.978 145 G HN 0.186 nan 8.290 nan 0.000 0.498 146 K N 0.280 120.684 120.400 0.007 0.000 2.436 146 K HA 0.026 4.347 4.320 0.000 0.000 0.282 146 K C -0.102 176.512 176.600 0.023 0.000 1.044 146 K CA -0.343 55.956 56.287 0.018 0.000 1.028 146 K CB 1.179 33.701 32.500 0.036 0.000 0.919 146 K HN 0.210 nan 8.250 nan 0.000 0.474 147 L N 3.573 124.808 121.223 0.020 0.000 2.534 147 L HA 0.012 4.352 4.340 0.000 0.000 0.271 147 L C -0.222 176.682 176.870 0.056 0.000 1.178 147 L CA 1.236 56.092 54.840 0.027 0.000 0.907 147 L CB 0.200 42.267 42.059 0.014 0.000 1.164 147 L HN 0.539 nan 8.230 nan 0.000 0.482 148 T N 4.464 119.059 114.554 0.068 0.000 2.912 148 T HA 0.244 4.594 4.350 0.000 0.000 0.299 148 T C -0.998 173.772 174.700 0.117 0.000 1.052 148 T CA -0.490 61.672 62.100 0.103 0.000 0.996 148 T CB 1.024 69.952 68.868 0.100 0.000 1.070 148 T HN 0.477 nan 8.240 nan 0.000 0.465 149 H N 3.733 122.843 119.070 0.066 0.000 2.620 149 H HA 0.180 4.736 4.556 0.000 0.000 0.313 149 H C -1.846 173.522 175.328 0.067 0.000 1.075 149 H CA -1.925 54.161 56.048 0.063 0.000 1.397 149 H CB 1.660 31.457 29.762 0.057 0.000 1.446 149 H HN 0.257 nan 8.280 nan 0.000 0.493 150 P HA -0.281 nan 4.420 nan 0.000 0.219 150 P C 1.307 178.632 177.300 0.043 0.000 1.153 150 P CA 2.346 65.364 63.100 -0.136 0.000 0.865 150 P CB 0.118 31.666 31.700 -0.252 0.000 0.788 151 K N -0.289 120.240 120.400 0.216 0.000 2.152 151 K HA -0.117 4.203 4.320 0.000 0.000 0.206 151 K C 1.803 178.517 176.600 0.189 0.000 1.048 151 K CA 1.391 57.820 56.287 0.236 0.000 0.933 151 K CB -1.086 31.596 32.500 0.302 0.000 0.721 151 K HN 0.191 nan 8.250 nan 0.000 0.447 152 L N 1.164 122.512 121.223 0.209 0.000 2.478 152 L HA 0.007 4.348 4.340 0.000 0.000 0.223 152 L C 2.165 179.207 176.870 0.287 0.000 1.140 152 L CA 0.209 55.175 54.840 0.209 0.000 0.842 152 L CB -0.391 41.794 42.059 0.210 0.000 0.953 152 L HN 0.154 nan 8.230 nan 0.000 0.452 153 L N -0.097 121.291 121.223 0.275 0.000 2.187 153 L HA -0.216 4.124 4.340 0.000 0.000 0.213 153 L C 2.416 179.586 176.870 0.499 0.000 1.100 153 L CA 1.244 56.331 54.840 0.411 0.000 0.765 153 L CB -0.472 41.682 42.059 0.159 0.000 0.904 153 L HN 0.237 nan 8.230 nan 0.000 0.437 154 K N -0.244 120.336 120.400 0.299 0.000 2.360 154 K HA -0.157 4.163 4.320 0.000 0.000 0.201 154 K C 1.741 178.540 176.600 0.332 0.000 1.046 154 K CA 0.716 57.191 56.287 0.313 0.000 0.945 154 K CB 0.043 32.670 32.500 0.213 0.000 0.750 154 K HN 0.232 nan 8.250 nan 0.000 0.464 155 E N -0.285 120.051 120.200 0.226 0.000 2.358 155 E HA -0.049 4.301 4.350 0.000 0.000 0.195 155 E C -0.084 176.443 176.600 -0.122 0.000 1.010 155 E CA 0.754 57.161 56.400 0.012 0.000 0.856 155 E CB 0.023 29.644 29.700 -0.131 0.000 0.795 155 E HN 0.289 nan 8.360 nan 0.000 0.504 156 Y N 0.500 120.855 120.300 0.092 0.000 2.376 156 Y HA 0.103 4.653 4.550 0.000 0.000 0.325 156 Y C 1.254 177.116 175.900 -0.065 0.000 1.199 156 Y CA -0.497 57.544 58.100 -0.099 0.000 1.206 156 Y CB 0.933 39.174 38.460 -0.364 0.000 1.229 156 Y HN -0.092 nan 8.280 nan 0.000 0.480 157 D N -2.141 118.263 120.400 0.008 0.000 2.389 157 D HA 0.100 4.740 4.640 0.000 0.000 0.206 157 D C -0.306 175.972 176.300 -0.037 0.000 1.055 157 D CA 0.243 54.265 54.000 0.037 0.000 0.856 157 D CB 0.392 41.178 40.800 -0.023 0.000 0.957 157 D HN 0.344 nan 8.370 nan 0.000 0.509 158 T N -0.151 114.210 114.554 -0.321 0.000 2.971 158 T HA 0.462 4.812 4.350 0.000 0.000 0.304 158 T C -1.460 172.915 174.700 -0.541 0.000 1.038 158 T CA -0.605 61.337 62.100 -0.263 0.000 1.007 158 T CB 1.270 70.088 68.868 -0.083 0.000 1.055 158 T HN -0.043 nan 8.240 nan 0.000 0.451 159 F N 2.566 122.552 119.950 0.060 0.000 2.493 159 F HA 0.649 5.176 4.527 0.000 0.000 0.329 159 F C 0.018 175.812 175.800 -0.010 0.000 1.126 159 F CA -1.115 56.874 58.000 -0.017 0.000 0.937 159 F CB 1.282 40.256 39.000 -0.044 0.000 1.146 159 F HN 0.310 nan 8.300 nan 0.000 0.442 160 I N 5.050 125.682 120.570 0.104 0.000 2.389 160 I HA 0.465 4.636 4.170 0.000 0.000 0.288 160 I C -1.015 175.119 176.117 0.028 0.000 0.999 160 I CA -0.654 60.683 61.300 0.062 0.000 1.129 160 I CB 1.598 39.612 38.000 0.023 0.000 1.288 160 I HN 0.385 nan 8.210 nan 0.000 0.444 161 I N 4.846 125.423 120.570 0.012 0.000 2.465 161 I HA 0.400 4.570 4.170 0.000 0.000 0.291 161 I C 0.736 176.781 176.117 -0.120 0.000 1.014 161 I CA -0.246 61.014 61.300 -0.067 0.000 1.093 161 I CB 1.891 39.845 38.000 -0.077 0.000 1.267 161 I HN 0.570 nan 8.210 nan 0.000 0.431 162 G N 3.583 112.204 108.800 -0.298 0.000 2.335 162 G HA2 0.360 4.320 3.960 0.000 0.000 0.268 162 G HA3 0.360 4.320 3.960 0.000 0.000 0.268 162 G C 0.721 175.216 174.900 -0.676 0.000 1.228 162 G CA -0.354 44.337 45.100 -0.683 0.000 0.968 162 G HN 0.948 nan 8.290 nan 0.000 0.459 163 G N 1.931 110.594 108.800 -0.229 0.000 3.471 163 G HA2 0.455 4.415 3.960 0.000 0.000 0.254 163 G HA3 0.455 4.415 3.960 0.000 0.000 0.254 163 G C -0.144 174.823 174.900 0.112 0.000 1.199 163 G CA -0.376 44.712 45.100 -0.020 0.000 1.683 163 G HN 0.663 nan 8.290 nan 0.000 0.625 164 F N -2.889 117.130 119.950 0.115 0.000 2.662 164 F HA 0.683 5.211 4.527 0.000 0.000 0.312 164 F C -2.451 173.408 175.800 0.098 0.000 1.113 164 F CA -2.971 55.102 58.000 0.122 0.000 0.951 164 F CB 0.972 40.053 39.000 0.135 0.000 1.344 164 F HN -0.125 nan 8.300 nan 0.000 0.462 165 P HA 0.071 nan 4.420 nan 0.000 0.215 165 P C -1.000 176.533 177.300 0.389 0.000 1.157 165 P CA 1.319 64.593 63.100 0.291 0.000 0.869 165 P CB 0.325 32.171 31.700 0.244 0.000 0.781 166 Y N -0.281 120.200 120.300 0.301 0.000 2.462 166 Y HA 0.578 5.129 4.550 0.000 0.000 0.346 166 Y C 0.151 176.131 175.900 0.133 0.000 0.976 166 Y CA 0.300 58.519 58.100 0.198 0.000 1.044 166 Y CB 1.747 40.262 38.460 0.092 0.000 1.230 166 Y HN 0.342 nan 8.280 nan 0.000 0.455 167 G N 4.067 112.589 108.800 -0.463 0.000 2.371 167 G HA2 0.077 4.037 3.960 0.000 0.000 0.663 167 G HA3 0.077 4.037 3.960 0.000 0.000 0.663 167 G C -2.139 172.689 174.900 -0.120 0.000 1.311 167 G CA -0.864 44.008 45.100 -0.380 0.000 0.985 167 G HN 0.743 nan 8.290 nan 0.000 0.566 168 K N -0.967 119.372 120.400 -0.102 0.000 2.340 168 K HA 0.759 5.079 4.320 0.000 0.000 0.244 168 K C -0.930 175.723 176.600 0.088 0.000 0.973 168 K CA -1.032 55.291 56.287 0.060 0.000 0.828 168 K CB 1.896 34.394 32.500 -0.003 0.000 1.226 168 K HN 0.761 nan 8.250 nan 0.000 0.437 169 L N 3.027 124.385 121.223 0.224 0.000 2.265 169 L HA 0.369 4.709 4.340 0.000 0.000 0.288 169 L C -0.720 176.196 176.870 0.078 0.000 1.058 169 L CA 0.316 55.281 54.840 0.208 0.000 0.809 169 L CB 0.670 42.908 42.059 0.297 0.000 1.179 169 L HN 0.533 nan 8.230 nan 0.000 0.429 170 K N 6.185 126.605 120.400 0.033 0.000 2.182 170 K HA 0.588 4.908 4.320 0.000 0.000 0.262 170 K C -1.349 175.250 176.600 -0.002 0.000 0.957 170 K CA -0.597 55.694 56.287 0.007 0.000 0.842 170 K CB 1.007 33.502 32.500 -0.010 0.000 1.099 170 K HN 0.696 nan 8.250 nan 0.000 0.438 171 I N 2.877 123.441 120.570 -0.009 0.000 2.545 171 I HA 0.185 4.355 4.170 0.000 0.000 0.292 171 I C -0.660 175.443 176.117 -0.023 0.000 1.040 171 I CA -1.193 60.092 61.300 -0.024 0.000 1.068 171 I CB 2.115 40.098 38.000 -0.028 0.000 1.251 171 I HN 0.620 nan 8.210 nan 0.000 0.424 172 N N 5.508 124.192 118.700 -0.026 0.000 2.402 172 N HA 0.031 4.772 4.740 0.000 0.000 0.259 172 N C 1.076 176.575 175.510 -0.019 0.000 1.167 172 N CA -0.247 52.791 53.050 -0.020 0.000 0.949 172 N CB 0.847 39.323 38.487 -0.019 0.000 1.212 172 N HN 0.537 nan 8.380 nan 0.000 0.493 173 K N 2.568 122.956 120.400 -0.019 0.000 2.113 173 K HA -0.238 4.082 4.320 0.000 0.000 0.208 173 K C 1.485 178.072 176.600 -0.021 0.000 1.047 173 K CA 1.255 57.528 56.287 -0.022 0.000 0.928 173 K CB 0.175 32.661 32.500 -0.023 0.000 0.716 173 K HN 0.621 nan 8.250 nan 0.000 0.446 174 E N 0.824 121.015 120.200 -0.015 0.000 2.511 174 E HA -0.134 4.216 4.350 0.000 0.000 0.196 174 E C 0.602 177.205 176.600 0.006 0.000 1.066 174 E CA 0.855 57.251 56.400 -0.008 0.000 0.871 174 E CB 0.188 29.885 29.700 -0.005 0.000 0.863 174 E HN 0.323 nan 8.360 nan 0.000 0.520 175 K N 0.476 120.878 120.400 0.003 0.000 2.358 175 K HA 0.219 4.539 4.320 0.000 0.000 0.197 175 K C -0.254 176.359 176.600 0.022 0.000 1.025 175 K CA -0.052 56.241 56.287 0.011 0.000 1.104 175 K CB 1.426 33.924 32.500 -0.003 0.000 0.855 175 K HN -0.080 nan 8.250 nan 0.000 0.531 176 V N 1.394 121.320 119.914 0.021 0.000 2.448 176 V HA 0.135 4.255 4.120 0.000 0.000 0.295 176 V C 0.206 176.341 176.094 0.068 0.000 1.025 176 V CA -0.625 61.696 62.300 0.035 0.000 0.859 176 V CB 1.330 33.151 31.823 -0.003 0.000 0.988 176 V HN 0.095 nan 8.190 nan 0.000 0.431 177 F N 3.531 123.462 119.950 -0.032 0.000 2.163 177 F HA 0.253 4.780 4.527 0.000 0.000 0.297 177 F C 1.723 177.509 175.800 -0.025 0.000 1.094 177 F CA 1.124 59.108 58.000 -0.026 0.000 1.290 177 F CB -0.153 38.831 39.000 -0.026 0.000 1.017 177 F HN 0.595 nan 8.300 nan 0.000 0.483 178 G N 0.263 109.085 108.800 0.037 0.000 2.667 178 G HA2 0.086 4.047 3.960 0.000 0.000 0.250 178 G HA3 0.086 4.047 3.960 0.000 0.000 0.250 178 G C -0.963 173.886 174.900 -0.086 0.000 1.212 178 G CA -0.603 44.475 45.100 -0.037 0.000 0.874 178 G HN 0.129 nan 8.290 nan 0.000 0.561 179 D N 0.053 120.409 120.400 -0.074 0.000 2.277 179 D HA 0.242 4.882 4.640 0.000 0.000 0.249 179 D C 0.150 176.445 176.300 -0.008 0.000 1.134 179 D CA 0.418 54.384 54.000 -0.055 0.000 0.863 179 D CB 1.914 42.681 40.800 -0.054 0.000 1.143 179 D HN 0.102 nan 8.370 nan 0.000 0.458 180 I N 2.017 122.582 120.570 -0.009 0.000 2.377 180 I HA 0.248 4.419 4.170 0.000 0.000 0.293 180 I C 0.357 176.489 176.117 0.024 0.000 0.987 180 I CA -0.545 60.757 61.300 0.004 0.000 1.185 180 I CB 1.407 39.398 38.000 -0.015 0.000 1.341 180 I HN -0.015 nan 8.210 nan 0.000 0.455 181 K N 5.631 126.057 120.400 0.043 0.000 2.443 181 K HA 0.391 4.711 4.320 0.000 0.000 0.252 181 K C -0.924 175.670 176.600 -0.010 0.000 0.933 181 K CA -0.629 55.688 56.287 0.051 0.000 0.792 181 K CB 1.579 34.177 32.500 0.164 0.000 1.185 181 K HN 0.502 nan 8.250 nan 0.000 0.425 182 E N 4.164 124.361 120.200 -0.005 0.000 2.180 182 E HA 0.157 4.507 4.350 0.000 0.000 0.283 182 E C -0.323 176.262 176.600 -0.025 0.000 1.061 182 E CA -0.342 56.045 56.400 -0.021 0.000 0.861 182 E CB 0.734 30.428 29.700 -0.010 0.000 1.056 182 E HN 0.284 nan 8.360 nan 0.000 0.407 183 I N 1.855 122.392 120.570 -0.055 0.000 2.493 183 I HA 0.221 4.392 4.170 0.000 0.000 0.298 183 I C 0.054 176.150 176.117 -0.034 0.000 0.998 183 I CA -0.576 60.695 61.300 -0.049 0.000 1.137 183 I CB 1.727 39.659 38.000 -0.113 0.000 1.310 183 I HN 0.310 nan 8.210 nan 0.000 0.445 184 S N 4.944 120.636 115.700 -0.014 0.000 2.605 184 S HA 0.508 4.978 4.470 0.000 0.000 0.308 184 S C 0.363 174.969 174.600 0.010 0.000 1.113 184 S CA -0.578 57.617 58.200 -0.008 0.000 1.049 184 S CB 0.582 63.776 63.200 -0.011 0.000 1.001 184 S HN 0.439 nan 8.310 nan 0.000 0.480 185 I N 2.906 123.485 120.570 0.015 0.000 3.875 185 I HA 0.553 4.723 4.170 0.000 0.000 0.329 185 I C -0.389 175.808 176.117 0.133 0.000 1.295 185 I CA -0.252 61.065 61.300 0.029 0.000 1.129 185 I CB -0.328 37.653 38.000 -0.032 0.000 1.008 185 I HN 0.538 nan 8.210 nan 0.000 0.413 186 Y N 0.351 120.618 120.300 -0.055 0.000 2.583 186 Y HA 0.323 4.873 4.550 0.000 0.000 0.330 186 Y C -0.058 175.818 175.900 -0.040 0.000 1.185 186 Y CA -1.220 56.852 58.100 -0.048 0.000 1.107 186 Y CB 0.888 39.311 38.460 -0.063 0.000 1.344 186 Y HN -0.129 nan 8.280 nan 0.000 0.463 187 N N 2.048 120.370 118.700 -0.630 0.000 2.463 187 N HA 0.013 4.753 4.740 0.000 0.000 0.181 187 N C -0.312 175.011 175.510 -0.311 0.000 1.078 187 N CA 0.471 53.281 53.050 -0.399 0.000 0.902 187 N CB 0.225 38.489 38.487 -0.372 0.000 0.970 187 N HN 0.445 nan 8.380 nan 0.000 0.451 188 K N 0.415 120.607 120.400 -0.347 0.000 2.138 188 K HA 0.461 4.781 4.320 0.000 0.000 0.263 188 K C 0.172 176.816 176.600 0.072 0.000 0.965 188 K CA -0.672 55.586 56.287 -0.048 0.000 0.868 188 K CB 1.204 33.753 32.500 0.082 0.000 1.083 188 K HN -0.035 nan 8.250 nan 0.000 0.443 189 G N 3.774 112.587 108.800 0.021 0.000 2.305 189 G HA2 0.212 4.172 3.960 0.000 0.000 0.243 189 G HA3 0.212 4.172 3.960 0.000 0.000 0.243 189 G C -0.537 174.353 174.900 -0.016 0.000 1.288 189 G CA -0.211 44.887 45.100 -0.002 0.000 0.901 189 G HN 0.477 nan 8.290 nan 0.000 0.516 190 L N 2.479 123.658 121.223 -0.072 0.000 2.333 190 L HA 0.448 4.788 4.340 0.000 0.000 0.269 190 L C 0.365 177.054 176.870 -0.303 0.000 1.010 190 L CA -1.345 53.395 54.840 -0.167 0.000 0.818 190 L CB 1.930 43.889 42.059 -0.165 0.000 1.306 190 L HN 0.296 nan 8.230 nan 0.000 0.430 191 M N 0.715 120.006 119.600 -0.514 0.000 2.226 191 M HA 0.130 4.610 4.480 0.000 0.000 0.324 191 M C 1.184 177.038 176.300 -0.744 0.000 1.112 191 M CA 0.108 54.919 55.300 -0.816 0.000 1.176 191 M CB 0.548 32.128 32.600 -1.701 0.000 1.430 191 M HN 0.838 nan 8.290 nan 0.000 0.462 192 A N 2.224 124.707 122.820 -0.562 0.000 1.908 192 A HA -0.169 4.151 4.320 0.000 0.000 0.218 192 A C 1.777 179.226 177.584 -0.226 0.000 1.181 192 A CA 2.169 54.020 52.037 -0.309 0.000 0.627 192 A CB -1.041 17.861 19.000 -0.163 0.000 0.818 192 A HN 1.001 nan 8.150 nan 0.000 0.445 193 W N -0.363 120.879 121.300 -0.098 0.000 2.374 193 W HA -0.030 4.630 4.660 0.000 0.000 0.288 193 W C 1.591 178.035 176.519 -0.124 0.000 1.218 193 W CA 1.483 58.763 57.345 -0.109 0.000 1.245 193 W CB -1.301 28.098 29.460 -0.101 0.000 1.126 193 W HN 0.083 nan 8.180 nan 0.000 0.545 194 T N 1.484 115.800 114.554 -0.398 0.000 2.812 194 T HA -0.169 4.182 4.350 0.000 0.000 0.264 194 T C 1.985 176.556 174.700 -0.215 0.000 1.042 194 T CA 1.983 63.944 62.100 -0.231 0.000 1.140 194 T CB -0.640 68.025 68.868 -0.338 0.000 0.870 194 T HN 0.053 nan 8.240 nan 0.000 0.445 195 V N 1.077 120.840 119.914 -0.252 0.000 2.295 195 V HA -0.222 3.898 4.120 0.000 0.000 0.246 195 V C 2.834 178.792 176.094 -0.227 0.000 1.049 195 V CA 1.426 63.597 62.300 -0.216 0.000 1.024 195 V CB -0.839 30.865 31.823 -0.198 0.000 0.648 195 V HN 0.599 nan 8.190 nan 0.000 0.447 196 C N 0.682 119.863 119.300 -0.200 0.000 2.413 196 C HA -0.084 4.376 4.460 0.000 0.000 0.276 196 C C 2.956 177.739 174.990 -0.345 0.000 1.236 196 C CA 0.877 59.765 59.018 -0.216 0.000 1.735 196 C CB -1.713 25.954 27.740 -0.123 0.000 2.031 196 C HN 0.693 nan 8.230 nan 0.000 0.474 197 G N 0.438 109.028 108.800 -0.349 0.000 2.446 197 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 197 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 197 G C 1.478 175.847 174.900 -0.885 0.000 1.168 197 G CA 0.920 45.602 45.100 -0.697 0.000 0.771 197 G HN 0.536 nan 8.290 nan 0.000 0.551 198 I N 0.464 120.794 120.570 -0.400 0.000 2.208 198 I HA -0.176 3.994 4.170 0.000 0.000 0.245 198 I C 2.700 178.638 176.117 -0.297 0.000 1.097 198 I CA 0.848 61.999 61.300 -0.247 0.000 1.363 198 I CB -0.189 37.701 38.000 -0.183 0.000 1.051 198 I HN 0.168 nan 8.210 nan 0.000 0.413 199 I N -0.119 120.220 120.570 -0.385 0.000 2.142 199 I HA -0.362 3.808 4.170 0.000 0.000 0.240 199 I C 2.681 178.494 176.117 -0.507 0.000 1.078 199 I CA 1.375 62.374 61.300 -0.501 0.000 1.343 199 I CB -0.387 37.224 38.000 -0.648 0.000 1.046 199 I HN 0.358 nan 8.210 nan 0.000 0.405 200 C N -0.007 118.987 119.300 -0.509 0.000 2.413 200 C HA -0.198 4.262 4.460 0.000 0.000 0.277 200 C C 2.744 177.611 174.990 -0.205 0.000 1.265 200 C CA 0.660 59.433 59.018 -0.408 0.000 1.752 200 C CB -1.069 26.414 27.740 -0.429 0.000 1.998 200 C HN 0.468 nan 8.230 nan 0.000 0.489 201 Y N 1.484 121.732 120.300 -0.086 0.000 2.286 201 Y HA -0.075 4.475 4.550 0.000 0.000 0.293 201 Y C 2.812 178.748 175.900 0.061 0.000 1.124 201 Y CA 1.108 59.244 58.100 0.060 0.000 1.178 201 Y CB -1.472 37.084 38.460 0.160 0.000 1.010 201 Y HN 0.427 nan 8.280 nan 0.000 0.536 202 S N 0.044 115.785 115.700 0.069 0.000 2.469 202 S HA -0.122 4.348 4.470 0.000 0.000 0.238 202 S C 1.687 176.246 174.600 -0.067 0.000 0.998 202 S CA 0.977 59.183 58.200 0.010 0.000 0.957 202 S CB -0.831 62.324 63.200 -0.076 0.000 0.764 202 S HN 0.498 nan 8.310 nan 0.000 0.514 203 L N 0.486 121.597 121.223 -0.186 0.000 2.341 203 L HA 0.174 4.514 4.340 0.000 0.000 0.214 203 L C 2.467 179.233 176.870 -0.173 0.000 1.115 203 L CA 0.632 55.321 54.840 -0.252 0.000 0.820 203 L CB -0.335 41.428 42.059 -0.495 0.000 0.944 203 L HN 0.327 nan 8.230 nan 0.000 0.452 204 S N -1.108 114.440 115.700 -0.254 0.000 2.470 204 S HA 0.230 4.700 4.470 0.000 0.000 0.222 204 S C 0.438 174.683 174.600 -0.591 0.000 1.024 204 S CA 0.295 58.179 58.200 -0.527 0.000 0.931 204 S CB 0.241 62.868 63.200 -0.955 0.000 0.791 204 S HN 0.092 nan 8.310 nan 0.000 0.513 205 F N 0.000 119.974 119.950 0.039 0.000 2.286 205 F HA 0.000 4.527 4.527 0.000 0.000 0.279 205 F CA 0.000 58.022 58.000 0.036 0.000 1.383 205 F CB 0.000 39.017 39.000 0.027 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574