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 1q0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGAIAYTGN KQSLLPELKS HFPKYNRFVD LFCGGLSVSL NVNGPVLAND DATA SEQUENCE IQEPIIEMYK RLINVSWDDV LKVIKQYKLS KTSKEEFLKL REDYNKTRDP DATA SEQUENCE LLLYVLHFHG FSNMIRINDK GNFTTPFGKR TINKNSEKQY NHFKQNCDKI DATA SEQUENCE IFSSLHFKDV KILDGDFVYV DPPYLITVAD YNKFWSEDEE KDLLNLLDSL DATA SEQUENCE NDRGIKFGQS NVLEHHGKEN TLLKEWSKKY NVKHLXXXXX XXXXXXXXXX DATA SEQUENCE XXXEVYIFN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 L N 2.085 123.192 121.223 -0.194 0.000 2.426 2 L HA 0.584 4.922 4.340 -0.003 0.000 0.271 2 L C 1.039 177.958 176.870 0.083 0.000 1.169 2 L CA -0.102 54.685 54.840 -0.088 0.000 0.836 2 L CB 0.501 42.455 42.059 -0.175 0.000 1.112 2 L HN 0.852 nan 8.230 nan 0.000 0.465 3 G N 0.707 109.564 108.800 0.095 0.000 2.528 3 G HA2 0.428 4.386 3.960 -0.003 0.000 0.289 3 G HA3 0.428 4.386 3.960 -0.003 0.000 0.289 3 G C 0.728 175.729 174.900 0.169 0.000 1.192 3 G CA 0.040 45.208 45.100 0.112 0.000 0.921 3 G HN 0.823 nan 8.290 nan 0.000 0.512 4 A N 0.162 123.073 122.820 0.152 0.000 2.015 4 A HA 0.277 4.595 4.320 -0.003 0.000 0.219 4 A C 1.128 178.855 177.584 0.239 0.000 1.163 4 A CA 1.484 53.642 52.037 0.202 0.000 0.646 4 A CB -0.666 18.392 19.000 0.098 0.000 0.806 4 A HN 1.088 nan 8.150 nan 0.000 0.448 5 I N -6.013 114.686 120.570 0.214 0.000 3.006 5 I HA 0.738 4.905 4.170 -0.003 0.000 0.306 5 I C -0.076 176.200 176.117 0.266 0.000 1.250 5 I CA -1.302 60.140 61.300 0.237 0.000 0.996 5 I CB 1.748 39.806 38.000 0.096 0.000 1.261 5 I HN 0.026 nan 8.210 nan 0.000 0.442 6 A N 2.857 125.846 122.820 0.282 0.000 2.520 6 A HA 0.460 4.778 4.320 -0.003 0.000 0.235 6 A C -1.174 176.605 177.584 0.326 0.000 1.065 6 A CA 0.798 52.977 52.037 0.235 0.000 0.764 6 A CB -0.123 18.975 19.000 0.164 0.000 1.002 6 A HN 0.755 nan 8.150 nan 0.000 0.502 7 Y N -0.198 120.158 120.300 0.093 0.000 2.424 7 Y HA 0.285 4.831 4.550 -0.005 0.000 0.323 7 Y C 0.155 176.113 175.900 0.096 0.000 1.174 7 Y CA -0.234 57.933 58.100 0.111 0.000 1.060 7 Y CB 1.665 40.206 38.460 0.134 0.000 1.314 7 Y HN 0.719 nan 8.280 nan 0.000 0.439 8 T N 3.769 118.281 114.554 -0.069 0.000 2.888 8 T HA 0.401 4.749 4.350 -0.003 0.000 0.301 8 T C 0.930 175.720 174.700 0.150 0.000 1.001 8 T CA 1.427 63.509 62.100 -0.030 0.000 1.147 8 T CB 0.307 69.050 68.868 -0.209 0.000 0.931 8 T HN 1.242 nan 8.240 nan 0.000 0.541 9 G N 3.504 112.364 108.800 0.100 0.000 2.143 9 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.249 9 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.249 9 G C 0.110 175.091 174.900 0.135 0.000 0.981 9 G CA -0.004 45.146 45.100 0.084 0.000 0.665 9 G HN 1.048 nan 8.290 nan 0.000 0.528 10 N N -0.449 118.363 118.700 0.187 0.000 2.344 10 N HA 0.394 5.132 4.740 -0.003 0.000 0.236 10 N C 0.647 176.227 175.510 0.117 0.000 1.279 10 N CA 0.114 53.264 53.050 0.166 0.000 0.882 10 N CB 0.537 39.123 38.487 0.166 0.000 1.110 10 N HN 0.022 nan 8.380 nan 0.000 0.436 11 K N 0.650 121.113 120.400 0.104 0.000 2.681 11 K HA 0.086 4.404 4.320 -0.003 0.000 0.211 11 K C 0.591 177.220 176.600 0.047 0.000 1.075 11 K CA -0.022 56.320 56.287 0.091 0.000 1.141 11 K CB 0.084 32.654 32.500 0.116 0.000 0.896 11 K HN 0.659 nan 8.250 nan 0.000 0.470 12 Q N 0.353 120.180 119.800 0.044 0.000 2.077 12 Q HA -0.173 4.165 4.340 -0.003 0.000 0.206 12 Q C 1.861 177.861 176.000 -0.001 0.000 0.989 12 Q CA 2.422 58.236 55.803 0.018 0.000 0.853 12 Q CB -0.039 28.712 28.738 0.023 0.000 0.907 12 Q HN 0.361 nan 8.270 nan 0.000 0.418 13 S N -0.382 115.323 115.700 0.007 0.000 2.470 13 S HA -0.009 4.459 4.470 -0.003 0.000 0.225 13 S C 1.684 176.276 174.600 -0.012 0.000 1.006 13 S CA 0.355 58.552 58.200 -0.005 0.000 0.934 13 S CB 0.053 63.254 63.200 0.003 0.000 0.778 13 S HN 0.118 nan 8.310 nan 0.000 0.517 14 L N 0.829 122.052 121.223 0.000 0.000 2.446 14 L HA 0.347 4.685 4.340 -0.003 0.000 0.219 14 L C 2.026 178.861 176.870 -0.058 0.000 1.116 14 L CA 0.447 55.280 54.840 -0.011 0.000 0.844 14 L CB -1.034 41.044 42.059 0.033 0.000 0.970 14 L HN 0.272 nan 8.230 nan 0.000 0.457 15 L N 1.048 122.236 121.223 -0.059 0.000 1.978 15 L HA -0.166 4.172 4.340 -0.003 0.000 0.218 15 L C -0.412 176.352 176.870 -0.177 0.000 1.075 15 L CA 2.411 57.187 54.840 -0.106 0.000 0.767 15 L CB -1.743 40.273 42.059 -0.073 0.000 0.890 15 L HN 0.161 nan 8.230 nan 0.000 0.434 16 P HA -0.188 nan 4.420 nan 0.000 0.217 16 P C 1.565 178.735 177.300 -0.217 0.000 1.151 16 P CA 1.424 64.425 63.100 -0.164 0.000 0.849 16 P CB -0.037 31.597 31.700 -0.110 0.000 0.787 17 E N -0.484 119.609 120.200 -0.179 0.000 2.047 17 E HA -0.121 4.227 4.350 -0.003 0.000 0.191 17 E C 2.018 178.459 176.600 -0.264 0.000 0.987 17 E CA 1.118 57.418 56.400 -0.167 0.000 0.799 17 E CB -0.706 28.946 29.700 -0.079 0.000 0.752 17 E HN 0.231 nan 8.360 nan 0.000 0.449 18 L N 0.507 121.515 121.223 -0.357 0.000 2.056 18 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 18 L C 2.579 178.761 176.870 -1.148 0.000 1.078 18 L CA 1.043 55.499 54.840 -0.639 0.000 0.749 18 L CB -0.392 41.346 42.059 -0.534 0.000 0.901 18 L HN 0.031 nan 8.230 nan 0.000 0.433 19 K N 0.370 120.102 120.400 -1.115 0.000 2.089 19 K HA -0.216 4.102 4.320 -0.003 0.000 0.210 19 K C 2.281 178.378 176.600 -0.839 0.000 1.048 19 K CA 1.912 57.447 56.287 -1.252 0.000 0.926 19 K CB -0.349 31.844 32.500 -0.511 0.000 0.714 19 K HN 0.411 nan 8.250 nan 0.000 0.448 20 S N 0.659 115.966 115.700 -0.655 0.000 2.440 20 S HA -0.173 4.295 4.470 -0.003 0.000 0.238 20 S C 1.422 175.635 174.600 -0.645 0.000 1.010 20 S CA 1.033 58.881 58.200 -0.588 0.000 0.972 20 S CB -0.431 62.393 63.200 -0.625 0.000 0.774 20 S HN 0.343 nan 8.310 nan 0.000 0.501 21 H N -0.271 118.534 119.070 -0.442 0.000 2.551 21 H HA 0.347 4.901 4.556 -0.004 0.000 0.271 21 H C -0.466 174.745 175.328 -0.194 0.000 0.984 21 H CA -0.441 55.387 56.048 -0.367 0.000 1.164 21 H CB -0.152 29.295 29.762 -0.525 0.000 1.437 21 H HN 0.377 nan 8.280 nan 0.000 0.550 22 F N 3.724 123.559 119.950 -0.191 0.000 2.443 22 F HA 0.226 4.752 4.527 -0.003 0.000 0.353 22 F C -1.229 174.385 175.800 -0.311 0.000 1.101 22 F CA -3.163 54.627 58.000 -0.351 0.000 1.226 22 F CB 0.260 39.143 39.000 -0.195 0.000 1.140 22 F HN 0.061 nan 8.300 nan 0.000 0.557 23 P HA 0.244 nan 4.420 nan 0.000 0.293 23 P C -1.041 176.222 177.300 -0.061 0.000 1.304 23 P CA -0.719 62.320 63.100 -0.101 0.000 0.767 23 P CB 1.079 32.731 31.700 -0.080 0.000 1.247 24 K N -0.254 120.111 120.400 -0.058 0.000 2.138 24 K HA 0.434 4.752 4.320 -0.003 0.000 0.251 24 K C -0.721 175.863 176.600 -0.027 0.000 1.015 24 K CA -0.285 55.913 56.287 -0.149 0.000 0.917 24 K CB 0.160 32.601 32.500 -0.098 0.000 1.021 24 K HN 0.605 nan 8.250 nan 0.000 0.485 25 Y N -2.349 117.960 120.300 0.017 0.000 2.687 25 Y HA 0.269 4.818 4.550 -0.003 0.000 0.338 25 Y C -0.806 175.126 175.900 0.053 0.000 1.189 25 Y CA -1.301 56.829 58.100 0.049 0.000 1.097 25 Y CB 0.586 39.100 38.460 0.090 0.000 1.342 25 Y HN 0.625 nan 8.280 nan 0.000 0.461 26 N N 0.392 119.274 118.700 0.303 0.000 2.395 26 N HA 0.136 4.874 4.740 -0.003 0.000 0.175 26 N C -0.329 175.349 175.510 0.280 0.000 1.029 26 N CA 0.468 53.640 53.050 0.204 0.000 0.897 26 N CB 0.364 38.924 38.487 0.122 0.000 0.991 26 N HN 0.562 nan 8.380 nan 0.000 0.441 27 R N -0.122 120.583 120.500 0.341 0.000 2.566 27 R HA 0.231 4.569 4.340 -0.003 0.000 0.271 27 R C -1.949 174.345 176.300 -0.010 0.000 1.071 27 R CA -0.587 55.636 56.100 0.206 0.000 0.915 27 R CB 0.776 31.128 30.300 0.087 0.000 1.228 27 R HN -0.036 nan 8.270 nan 0.000 0.449 28 F N 4.837 124.621 119.950 -0.277 0.000 2.410 28 F HA 0.460 4.984 4.527 -0.004 0.000 0.349 28 F C -0.832 174.804 175.800 -0.275 0.000 1.117 28 F CA -0.525 57.157 58.000 -0.532 0.000 1.104 28 F CB 1.504 40.189 39.000 -0.525 0.000 1.122 28 F HN 0.215 nan 8.300 nan 0.000 0.483 29 V N 7.026 126.735 119.914 -0.341 0.000 2.350 29 V HA 0.278 4.396 4.120 -0.003 0.000 0.285 29 V C -0.945 175.091 176.094 -0.097 0.000 1.014 29 V CA -0.505 61.719 62.300 -0.126 0.000 0.831 29 V CB 1.104 32.829 31.823 -0.163 0.000 1.000 29 V HN 0.759 nan 8.190 nan 0.000 0.433 30 D N 5.555 126.068 120.400 0.190 0.000 2.483 30 D HA 0.105 4.743 4.640 -0.003 0.000 0.220 30 D C 0.951 177.308 176.300 0.095 0.000 1.173 30 D CA -0.216 53.955 54.000 0.284 0.000 0.964 30 D CB 1.223 42.190 40.800 0.279 0.000 1.046 30 D HN 0.549 nan 8.370 nan 0.000 0.517 31 L N 3.014 124.248 121.223 0.019 0.000 2.127 31 L HA -0.028 4.310 4.340 -0.003 0.000 0.211 31 L C 0.435 177.092 176.870 -0.354 0.000 1.089 31 L CA 1.531 56.283 54.840 -0.147 0.000 0.757 31 L CB -0.235 41.740 42.059 -0.140 0.000 0.899 31 L HN 0.250 nan 8.230 nan 0.000 0.434 32 F N -1.483 118.417 119.950 -0.083 0.000 2.523 32 F HA 0.209 4.735 4.527 -0.002 0.000 0.322 32 F C 1.537 177.291 175.800 -0.077 0.000 1.361 32 F CA -0.705 57.221 58.000 -0.124 0.000 1.151 32 F CB -0.463 38.388 39.000 -0.247 0.000 1.391 32 F HN 0.076 nan 8.300 nan 0.000 0.566 33 C N -0.846 118.505 119.300 0.086 0.000 2.410 33 C HA 0.241 4.699 4.460 -0.003 0.000 0.281 33 C C 2.123 177.086 174.990 -0.044 0.000 1.318 33 C CA 0.445 59.505 59.018 0.070 0.000 1.776 33 C CB -1.277 26.516 27.740 0.088 0.000 1.942 33 C HN 0.978 nan 8.230 nan 0.000 0.508 34 G N 1.025 109.746 108.800 -0.132 0.000 2.651 34 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.315 34 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.315 34 G C 0.954 175.352 174.900 -0.836 0.000 1.258 34 G CA 0.738 45.486 45.100 -0.587 0.000 1.002 34 G HN 1.459 nan 8.290 nan 0.000 0.551 35 G N -0.647 107.467 108.800 -1.144 0.000 3.026 35 G HA2 0.457 4.415 3.960 -0.003 0.000 0.208 35 G HA3 0.457 4.415 3.960 -0.003 0.000 0.208 35 G C 1.034 175.845 174.900 -0.149 0.000 1.169 35 G CA 0.972 45.780 45.100 -0.487 0.000 0.788 35 G HN 1.683 nan 8.290 nan 0.000 0.533 36 L N -0.108 121.020 121.223 -0.158 0.000 4.937 36 L HA -0.298 4.040 4.340 -0.003 0.000 0.422 36 L C 2.485 179.322 176.870 -0.056 0.000 1.059 36 L CA 0.464 55.235 54.840 -0.115 0.000 1.111 36 L CB -2.334 39.608 42.059 -0.195 0.000 2.033 36 L HN 0.439 nan 8.230 nan 0.000 0.708 37 S N -1.390 114.299 115.700 -0.019 0.000 2.419 37 S HA -0.113 4.355 4.470 -0.003 0.000 0.235 37 S C 1.482 176.064 174.600 -0.030 0.000 1.019 37 S CA 1.396 59.601 58.200 0.009 0.000 0.982 37 S CB -0.124 63.094 63.200 0.031 0.000 0.789 37 S HN 0.345 nan 8.310 nan 0.000 0.490 38 V N 1.318 121.199 119.914 -0.055 0.000 2.300 38 V HA -0.045 4.073 4.120 -0.003 0.000 0.241 38 V C 2.851 178.793 176.094 -0.252 0.000 1.034 38 V CA 1.675 63.895 62.300 -0.133 0.000 1.021 38 V CB -1.191 30.564 31.823 -0.112 0.000 0.662 38 V HN 0.502 nan 8.190 nan 0.000 0.458 39 S N 0.462 116.030 115.700 -0.220 0.000 2.368 39 S HA -0.218 4.250 4.470 -0.003 0.000 0.226 39 S C 1.883 176.303 174.600 -0.301 0.000 1.044 39 S CA 1.888 59.911 58.200 -0.295 0.000 1.062 39 S CB -0.496 62.588 63.200 -0.193 0.000 0.931 39 S HN 0.442 nan 8.310 nan 0.000 0.440 40 L N 1.251 122.344 121.223 -0.217 0.000 2.275 40 L HA -0.031 4.307 4.340 -0.003 0.000 0.215 40 L C 0.939 177.687 176.870 -0.203 0.000 1.119 40 L CA 0.738 55.438 54.840 -0.232 0.000 0.790 40 L CB -0.364 41.591 42.059 -0.173 0.000 0.919 40 L HN 0.289 nan 8.230 nan 0.000 0.443 41 N N -0.195 118.412 118.700 -0.155 0.000 2.275 41 N HA 0.144 4.882 4.740 -0.003 0.000 0.236 41 N C -0.363 175.069 175.510 -0.130 0.000 1.154 41 N CA 0.189 53.179 53.050 -0.101 0.000 0.866 41 N CB 1.255 39.732 38.487 -0.017 0.000 1.093 41 N HN 0.111 nan 8.380 nan 0.000 0.515 42 V N -2.595 117.189 119.914 -0.216 0.000 3.040 42 V HA 0.479 4.597 4.120 -0.003 0.000 0.312 42 V C -0.056 175.975 176.094 -0.105 0.000 1.115 42 V CA -1.373 60.828 62.300 -0.165 0.000 0.998 42 V CB 1.521 33.092 31.823 -0.419 0.000 1.042 42 V HN -0.027 nan 8.190 nan 0.000 0.433 43 N N 1.221 119.944 118.700 0.038 0.000 2.458 43 N HA 0.417 5.155 4.740 -0.003 0.000 0.258 43 N C 0.482 176.062 175.510 0.117 0.000 1.219 43 N CA 0.408 53.488 53.050 0.049 0.000 0.902 43 N CB 0.865 39.374 38.487 0.036 0.000 1.076 43 N HN 1.095 nan 8.380 nan 0.000 0.455 44 G N 1.867 110.689 108.800 0.036 0.000 2.563 44 G HA2 0.304 4.262 3.960 -0.003 0.000 0.283 44 G HA3 0.304 4.262 3.960 -0.003 0.000 0.283 44 G C -2.301 172.680 174.900 0.135 0.000 1.309 44 G CA -0.822 44.308 45.100 0.051 0.000 1.022 44 G HN 0.337 nan 8.290 nan 0.000 0.501 45 P HA 0.345 nan 4.420 nan 0.000 0.271 45 P C -0.714 176.615 177.300 0.047 0.000 1.218 45 P CA -0.265 62.859 63.100 0.040 0.000 0.780 45 P CB 1.292 33.014 31.700 0.037 0.000 0.901 46 V N 3.429 123.314 119.914 -0.049 0.000 2.656 46 V HA 0.361 4.479 4.120 -0.003 0.000 0.307 46 V C -0.445 175.580 176.094 -0.114 0.000 1.051 46 V CA -0.688 61.575 62.300 -0.062 0.000 0.893 46 V CB 1.887 33.604 31.823 -0.178 0.000 0.999 46 V HN 0.328 nan 8.190 nan 0.000 0.426 47 L N 4.587 125.780 121.223 -0.051 0.000 2.295 47 L HA 0.846 5.184 4.340 -0.003 0.000 0.281 47 L C 0.244 177.076 176.870 -0.065 0.000 1.018 47 L CA -0.254 54.537 54.840 -0.081 0.000 0.841 47 L CB 0.884 42.917 42.059 -0.043 0.000 1.218 47 L HN 0.764 nan 8.230 nan 0.000 0.424 48 A N 5.227 127.964 122.820 -0.137 0.000 2.260 48 A HA 0.523 4.841 4.320 -0.003 0.000 0.312 48 A C -0.464 177.168 177.584 0.081 0.000 1.321 48 A CA -0.542 51.476 52.037 -0.032 0.000 0.928 48 A CB 0.008 18.959 19.000 -0.081 0.000 1.158 48 A HN 0.764 nan 8.150 nan 0.000 0.542 49 N N 2.472 121.198 118.700 0.043 0.000 2.269 49 N HA 0.396 5.134 4.740 -0.003 0.000 0.304 49 N C -2.084 173.405 175.510 -0.034 0.000 1.072 49 N CA -0.236 52.821 53.050 0.012 0.000 0.802 49 N CB 2.090 40.540 38.487 -0.061 0.000 1.348 49 N HN 0.687 nan 8.380 nan 0.000 0.484 50 D N 3.429 123.810 120.400 -0.032 0.000 2.837 50 D HA 0.168 4.806 4.640 -0.003 0.000 0.220 50 D C 0.763 176.995 176.300 -0.114 0.000 1.236 50 D CA -0.502 53.451 54.000 -0.079 0.000 0.838 50 D CB 2.163 42.963 40.800 0.000 0.000 1.647 50 D HN 0.555 nan 8.370 nan 0.000 0.486 51 I N 1.763 122.214 120.570 -0.198 0.000 2.493 51 I HA -0.138 4.030 4.170 -0.003 0.000 0.254 51 I C 0.688 176.663 176.117 -0.237 0.000 1.160 51 I CA 0.987 62.134 61.300 -0.255 0.000 1.445 51 I CB 0.153 37.895 38.000 -0.430 0.000 1.086 51 I HN 0.308 nan 8.210 nan 0.000 0.433 52 Q N 1.891 121.582 119.800 -0.182 0.000 2.513 52 Q HA -0.043 4.295 4.340 -0.003 0.000 0.227 52 Q C 0.997 176.977 176.000 -0.033 0.000 1.257 52 Q CA -0.095 55.668 55.803 -0.067 0.000 0.915 52 Q CB 0.563 29.329 28.738 0.047 0.000 1.507 52 Q HN 0.382 nan 8.270 nan 0.000 0.543 53 E N 2.699 122.886 120.200 -0.022 0.000 2.086 53 E HA -0.215 4.133 4.350 -0.003 0.000 0.200 53 E C -0.937 175.653 176.600 -0.018 0.000 1.012 53 E CA 1.567 57.960 56.400 -0.012 0.000 0.812 53 E CB -0.417 29.289 29.700 0.009 0.000 0.743 53 E HN 0.479 nan 8.360 nan 0.000 0.453 54 P HA -0.153 nan 4.420 nan 0.000 0.216 54 P C 1.443 178.693 177.300 -0.084 0.000 1.153 54 P CA 1.304 64.430 63.100 0.042 0.000 0.858 54 P CB -0.085 31.700 31.700 0.141 0.000 0.789 55 I N -1.587 118.896 120.570 -0.145 0.000 2.286 55 I HA -0.170 3.998 4.170 -0.003 0.000 0.245 55 I C 2.086 177.809 176.117 -0.657 0.000 1.104 55 I CA 1.035 62.104 61.300 -0.383 0.000 1.397 55 I CB -0.574 37.261 38.000 -0.275 0.000 1.072 55 I HN -0.113 nan 8.210 nan 0.000 0.417 56 I N 0.830 121.191 120.570 -0.348 0.000 2.179 56 I HA -0.229 3.939 4.170 -0.003 0.000 0.242 56 I C 2.598 178.553 176.117 -0.270 0.000 1.088 56 I CA 1.548 62.705 61.300 -0.239 0.000 1.357 56 I CB -1.220 36.762 38.000 -0.030 0.000 1.051 56 I HN 0.274 nan 8.210 nan 0.000 0.409 57 E N 0.137 120.229 120.200 -0.179 0.000 2.118 57 E HA -0.252 4.096 4.350 -0.003 0.000 0.195 57 E C 2.130 178.620 176.600 -0.182 0.000 0.992 57 E CA 1.032 57.358 56.400 -0.124 0.000 0.804 57 E CB -0.404 29.268 29.700 -0.047 0.000 0.741 57 E HN 0.500 nan 8.360 nan 0.000 0.458 58 M N -0.384 119.048 119.600 -0.279 0.000 2.086 58 M HA -0.212 4.266 4.480 -0.003 0.000 0.261 58 M C 1.981 178.073 176.300 -0.347 0.000 1.067 58 M CA 1.597 56.713 55.300 -0.308 0.000 1.116 58 M CB -0.224 32.144 32.600 -0.388 0.000 1.348 58 M HN 0.114 nan 8.290 nan 0.000 0.407 59 Y N 0.470 120.491 120.300 -0.465 0.000 2.181 59 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 59 Y C 2.503 178.071 175.900 -0.554 0.000 1.146 59 Y CA 0.736 58.427 58.100 -0.681 0.000 1.164 59 Y CB -0.365 37.455 38.460 -1.068 0.000 0.982 59 Y HN 0.198 nan 8.280 nan 0.000 0.515 60 K N 0.317 120.509 120.400 -0.347 0.000 2.063 60 K HA -0.239 4.079 4.320 -0.003 0.000 0.208 60 K C 2.068 178.660 176.600 -0.013 0.000 1.048 60 K CA 1.516 57.736 56.287 -0.112 0.000 0.928 60 K CB -0.381 32.091 32.500 -0.047 0.000 0.713 60 K HN 0.177 nan 8.250 nan 0.000 0.442 61 R N 1.675 122.138 120.500 -0.060 0.000 2.075 61 R HA -0.014 4.324 4.340 -0.003 0.000 0.232 61 R C 2.229 178.523 176.300 -0.009 0.000 1.126 61 R CA 0.999 57.085 56.100 -0.024 0.000 0.963 61 R CB -0.611 29.663 30.300 -0.042 0.000 0.858 61 R HN 0.128 nan 8.270 nan 0.000 0.435 62 L N 0.265 121.430 121.223 -0.097 0.000 2.261 62 L HA -0.159 4.179 4.340 -0.003 0.000 0.216 62 L C 2.198 179.173 176.870 0.174 0.000 1.114 62 L CA 0.957 55.734 54.840 -0.104 0.000 0.777 62 L CB -0.480 41.200 42.059 -0.631 0.000 0.910 62 L HN 0.264 nan 8.230 nan 0.000 0.440 63 I N 1.090 121.808 120.570 0.246 0.000 2.194 63 I HA -0.312 3.856 4.170 -0.003 0.000 0.246 63 I C 0.973 177.186 176.117 0.160 0.000 1.093 63 I CA 1.867 63.318 61.300 0.252 0.000 1.355 63 I CB -0.300 37.821 38.000 0.201 0.000 1.046 63 I HN 0.569 nan 8.210 nan 0.000 0.413 64 N N -0.400 118.377 118.700 0.127 0.000 2.610 64 N HA 0.295 5.033 4.740 -0.003 0.000 0.309 64 N C -0.917 174.669 175.510 0.126 0.000 1.536 64 N CA -0.264 52.853 53.050 0.111 0.000 0.954 64 N CB 0.563 39.100 38.487 0.083 0.000 1.310 64 N HN -0.102 nan 8.380 nan 0.000 0.502 65 V N 0.420 120.438 119.914 0.174 0.000 2.628 65 V HA 0.651 4.769 4.120 -0.003 0.000 0.306 65 V C 0.050 176.358 176.094 0.357 0.000 1.045 65 V CA -0.796 61.636 62.300 0.221 0.000 0.905 65 V CB 1.778 33.737 31.823 0.227 0.000 0.997 65 V HN 0.571 nan 8.190 nan 0.000 0.436 66 S N 3.322 119.211 115.700 0.314 0.000 2.681 66 S HA 0.348 4.816 4.470 -0.003 0.000 0.299 66 S C 0.615 175.420 174.600 0.341 0.000 1.113 66 S CA -0.646 57.785 58.200 0.386 0.000 1.013 66 S CB 1.414 64.754 63.200 0.234 0.000 1.076 66 S HN 0.910 nan 8.310 nan 0.000 0.534 67 W N 1.336 122.713 121.300 0.128 0.000 2.392 67 W HA -0.154 4.504 4.660 -0.003 0.000 0.279 67 W C 0.835 177.309 176.519 -0.075 0.000 1.225 67 W CA 1.785 59.002 57.345 -0.214 0.000 1.233 67 W CB -0.364 29.033 29.460 -0.105 0.000 1.122 67 W HN 0.931 nan 8.180 nan 0.000 0.561 68 D N 0.615 121.043 120.400 0.046 0.000 2.092 68 D HA -0.233 4.405 4.640 -0.003 0.000 0.193 68 D C 1.739 177.973 176.300 -0.110 0.000 0.994 68 D CA 2.268 56.247 54.000 -0.035 0.000 0.828 68 D CB -0.222 40.613 40.800 0.057 0.000 0.963 68 D HN -0.037 nan 8.370 nan 0.000 0.450 69 D N -0.299 120.075 120.400 -0.044 0.000 2.123 69 D HA -0.133 4.505 4.640 -0.003 0.000 0.196 69 D C 2.260 178.493 176.300 -0.112 0.000 0.992 69 D CA 0.581 54.560 54.000 -0.035 0.000 0.833 69 D CB -0.382 40.441 40.800 0.038 0.000 0.954 69 D HN 0.146 nan 8.370 nan 0.000 0.455 70 V N 1.241 121.012 119.914 -0.238 0.000 2.343 70 V HA -0.223 3.895 4.120 -0.003 0.000 0.247 70 V C 2.662 178.502 176.094 -0.424 0.000 1.051 70 V CA 1.159 63.249 62.300 -0.350 0.000 1.036 70 V CB -0.454 30.951 31.823 -0.697 0.000 0.654 70 V HN 0.190 nan 8.190 nan 0.000 0.451 71 L N -0.653 120.245 121.223 -0.541 0.000 2.056 71 L HA -0.187 4.151 4.340 -0.003 0.000 0.207 71 L C 2.581 179.344 176.870 -0.178 0.000 1.078 71 L CA 1.659 56.270 54.840 -0.381 0.000 0.749 71 L CB -0.673 41.179 42.059 -0.346 0.000 0.901 71 L HN 0.266 nan 8.230 nan 0.000 0.433 72 K N -0.192 120.131 120.400 -0.128 0.000 2.044 72 K HA -0.171 4.147 4.320 -0.003 0.000 0.210 72 K C 2.036 178.625 176.600 -0.018 0.000 1.049 72 K CA 1.465 57.718 56.287 -0.056 0.000 0.927 72 K CB -0.349 32.131 32.500 -0.034 0.000 0.713 72 K HN 0.103 nan 8.250 nan 0.000 0.443 73 V N 1.732 121.642 119.914 -0.008 0.000 2.343 73 V HA -0.242 3.876 4.120 -0.003 0.000 0.247 73 V C 2.188 178.343 176.094 0.103 0.000 1.051 73 V CA 1.621 63.968 62.300 0.079 0.000 1.036 73 V CB -0.409 31.440 31.823 0.044 0.000 0.654 73 V HN 0.286 nan 8.190 nan 0.000 0.451 74 I N -0.641 119.928 120.570 -0.002 0.000 2.226 74 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 74 I C 2.672 178.804 176.117 0.025 0.000 1.100 74 I CA 1.352 62.651 61.300 -0.001 0.000 1.374 74 I CB -0.379 37.595 38.000 -0.044 0.000 1.057 74 I HN 0.211 nan 8.210 nan 0.000 0.413 75 K N 0.503 120.902 120.400 -0.000 0.000 2.062 75 K HA -0.196 4.122 4.320 -0.003 0.000 0.205 75 K C 2.005 178.605 176.600 -0.001 0.000 1.051 75 K CA 1.211 57.496 56.287 -0.003 0.000 0.941 75 K CB -0.394 32.093 32.500 -0.021 0.000 0.719 75 K HN 0.394 nan 8.250 nan 0.000 0.440 76 Q N -0.560 119.246 119.800 0.009 0.000 2.152 76 Q HA -0.188 4.150 4.340 -0.003 0.000 0.206 76 Q C 0.971 176.881 176.000 -0.151 0.000 0.985 76 Q CA 1.645 57.414 55.803 -0.057 0.000 0.863 76 Q CB 0.002 28.726 28.738 -0.024 0.000 0.904 76 Q HN 0.323 nan 8.270 nan 0.000 0.422 77 Y N -0.139 120.120 120.300 -0.069 0.000 2.457 77 Y HA 0.216 4.764 4.550 -0.005 0.000 0.263 77 Y C -0.017 175.837 175.900 -0.077 0.000 1.164 77 Y CA 0.137 58.188 58.100 -0.081 0.000 1.274 77 Y CB 0.632 39.026 38.460 -0.110 0.000 1.097 77 Y HN -0.011 nan 8.280 nan 0.000 0.523 78 K N 0.672 121.097 120.400 0.042 0.000 3.148 78 K HA -0.206 4.112 4.320 -0.003 0.000 0.267 78 K C -0.848 175.768 176.600 0.026 0.000 0.996 78 K CA 0.186 56.484 56.287 0.018 0.000 0.737 78 K CB -1.973 30.523 32.500 -0.005 0.000 1.308 78 K HN 0.302 nan 8.250 nan 0.000 0.470 79 L N 0.732 121.967 121.223 0.019 0.000 2.371 79 L HA 0.322 4.660 4.340 -0.003 0.000 0.272 79 L C 1.113 178.043 176.870 0.100 0.000 1.124 79 L CA 0.058 54.896 54.840 -0.003 0.000 0.816 79 L CB 1.282 43.197 42.059 -0.241 0.000 1.129 79 L HN 0.495 nan 8.230 nan 0.000 0.448 80 S N 1.291 117.092 115.700 0.169 0.000 3.070 80 S HA 0.368 4.836 4.470 -0.003 0.000 0.320 80 S C 0.241 175.005 174.600 0.273 0.000 1.215 80 S CA -0.918 57.392 58.200 0.184 0.000 0.956 80 S CB 1.380 64.651 63.200 0.118 0.000 1.337 80 S HN 0.503 nan 8.310 nan 0.000 0.639 81 K N 0.716 121.234 120.400 0.197 0.000 2.365 81 K HA 0.110 4.428 4.320 -0.003 0.000 0.197 81 K C 0.982 177.768 176.600 0.309 0.000 1.042 81 K CA 1.317 57.713 56.287 0.181 0.000 0.987 81 K CB -0.108 32.437 32.500 0.074 0.000 0.779 81 K HN 0.800 nan 8.250 nan 0.000 0.484 82 T N -2.451 112.287 114.554 0.306 0.000 3.091 82 T HA 0.025 4.373 4.350 -0.003 0.000 0.277 82 T C 0.617 175.401 174.700 0.141 0.000 0.996 82 T CA -0.515 61.762 62.100 0.294 0.000 0.897 82 T CB 0.232 69.190 68.868 0.149 0.000 1.109 82 T HN -0.032 nan 8.240 nan 0.000 0.534 83 S N 1.173 116.929 115.700 0.092 0.000 4.175 83 S HA 0.276 4.744 4.470 -0.003 0.000 0.193 83 S C 1.181 175.469 174.600 -0.519 0.000 1.373 83 S CA -0.660 57.473 58.200 -0.111 0.000 0.908 83 S CB 0.442 63.631 63.200 -0.018 0.000 1.547 83 S HN 0.502 nan 8.310 nan 0.000 0.440 84 K N 1.648 121.667 120.400 -0.635 0.000 2.057 84 K HA -0.103 4.215 4.320 -0.003 0.000 0.206 84 K C 1.695 178.082 176.600 -0.353 0.000 1.050 84 K CA 1.296 57.051 56.287 -0.885 0.000 0.935 84 K CB -0.009 32.262 32.500 -0.382 0.000 0.715 84 K HN 0.385 nan 8.250 nan 0.000 0.439 85 E N 0.800 120.891 120.200 -0.180 0.000 2.106 85 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 85 E C 1.916 178.487 176.600 -0.048 0.000 0.984 85 E CA 0.951 57.305 56.400 -0.076 0.000 0.806 85 E CB 0.003 29.674 29.700 -0.049 0.000 0.750 85 E HN 0.360 nan 8.360 nan 0.000 0.458 86 E N 0.039 120.207 120.200 -0.054 0.000 2.152 86 E HA -0.121 4.227 4.350 -0.003 0.000 0.192 86 E C 1.925 178.529 176.600 0.006 0.000 0.983 86 E CA 0.246 56.652 56.400 0.010 0.000 0.818 86 E CB -0.317 29.397 29.700 0.022 0.000 0.758 86 E HN 0.222 nan 8.360 nan 0.000 0.467 87 F N 1.784 121.604 119.950 -0.217 0.000 2.075 87 F HA -0.184 4.343 4.527 0.000 0.000 0.297 87 F C 2.137 177.880 175.800 -0.094 0.000 1.113 87 F CA 1.309 59.198 58.000 -0.185 0.000 1.218 87 F CB -0.362 38.478 39.000 -0.266 0.000 0.984 87 F HN -0.100 nan 8.300 nan 0.000 0.472 88 L N 0.200 121.410 121.223 -0.021 0.000 2.127 88 L HA -0.237 4.101 4.340 -0.003 0.000 0.211 88 L C 2.556 179.367 176.870 -0.099 0.000 1.089 88 L CA 1.753 56.558 54.840 -0.058 0.000 0.757 88 L CB -0.822 41.266 42.059 0.048 0.000 0.899 88 L HN 0.175 nan 8.230 nan 0.000 0.434 89 K N 0.457 120.827 120.400 -0.050 0.000 2.025 89 K HA -0.207 4.111 4.320 -0.003 0.000 0.207 89 K C 2.155 178.758 176.600 0.006 0.000 1.049 89 K CA 1.196 57.491 56.287 0.012 0.000 0.933 89 K CB -0.087 32.457 32.500 0.073 0.000 0.714 89 K HN 0.073 nan 8.250 nan 0.000 0.438 90 L N 1.732 122.890 121.223 -0.109 0.000 2.083 90 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 90 L C 2.381 179.039 176.870 -0.354 0.000 1.083 90 L CA 1.614 56.224 54.840 -0.383 0.000 0.752 90 L CB -0.499 41.135 42.059 -0.709 0.000 0.899 90 L HN 0.141 nan 8.230 nan 0.000 0.433 91 R N -0.714 119.530 120.500 -0.427 0.000 2.066 91 R HA -0.159 4.179 4.340 -0.003 0.000 0.232 91 R C 2.159 178.404 176.300 -0.091 0.000 1.131 91 R CA 1.445 57.345 56.100 -0.334 0.000 0.955 91 R CB -0.263 29.805 30.300 -0.387 0.000 0.851 91 R HN 0.413 nan 8.270 nan 0.000 0.432 92 E N 0.922 121.079 120.200 -0.072 0.000 2.051 92 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 92 E C 1.632 178.216 176.600 -0.027 0.000 0.991 92 E CA 1.372 57.758 56.400 -0.025 0.000 0.799 92 E CB -0.243 29.449 29.700 -0.013 0.000 0.748 92 E HN 0.345 nan 8.360 nan 0.000 0.449 93 D N -0.313 120.079 120.400 -0.013 0.000 2.133 93 D HA -0.194 4.444 4.640 -0.003 0.000 0.195 93 D C 1.840 178.126 176.300 -0.023 0.000 0.997 93 D CA 0.996 55.001 54.000 0.009 0.000 0.840 93 D CB -0.512 40.341 40.800 0.089 0.000 0.947 93 D HN 0.261 nan 8.370 nan 0.000 0.452 94 Y N 1.845 122.070 120.300 -0.125 0.000 2.163 94 Y HA -0.164 4.392 4.550 0.010 0.000 0.288 94 Y C 1.811 177.676 175.900 -0.058 0.000 1.136 94 Y CA 1.426 59.455 58.100 -0.119 0.000 1.147 94 Y CB -0.389 37.949 38.460 -0.205 0.000 0.987 94 Y HN -0.118 nan 8.280 nan 0.000 0.509 95 N N 0.398 118.946 118.700 -0.253 0.000 2.205 95 N HA -0.156 4.582 4.740 -0.003 0.000 0.186 95 N C 1.630 176.992 175.510 -0.246 0.000 1.015 95 N CA 1.367 54.261 53.050 -0.261 0.000 0.862 95 N CB -0.172 38.298 38.487 -0.028 0.000 0.986 95 N HN 0.347 nan 8.380 nan 0.000 0.429 96 K N -0.006 120.291 120.400 -0.172 0.000 2.044 96 K HA 0.044 4.362 4.320 -0.003 0.000 0.204 96 K C 2.108 178.624 176.600 -0.141 0.000 1.049 96 K CA 1.358 57.573 56.287 -0.121 0.000 0.945 96 K CB -0.704 31.756 32.500 -0.067 0.000 0.724 96 K HN 0.433 nan 8.250 nan 0.000 0.440 97 T N -1.893 112.565 114.554 -0.160 0.000 3.044 97 T HA 0.063 4.411 4.350 -0.003 0.000 0.255 97 T C 0.615 175.205 174.700 -0.183 0.000 1.073 97 T CA -0.136 61.889 62.100 -0.126 0.000 1.125 97 T CB 0.180 69.014 68.868 -0.058 0.000 0.908 97 T HN 0.046 nan 8.240 nan 0.000 0.480 98 R N 1.428 121.687 120.500 -0.400 0.000 3.770 98 R HA -0.114 4.224 4.340 -0.003 0.000 0.305 98 R C -0.618 175.663 176.300 -0.032 0.000 1.184 98 R CA 0.831 56.646 56.100 -0.475 0.000 0.823 98 R CB -2.891 27.247 30.300 -0.271 0.000 1.285 98 R HN 0.662 nan 8.270 nan 0.000 0.499 99 D N 1.312 121.749 120.400 0.062 0.000 2.346 99 D HA 0.121 4.759 4.640 -0.003 0.000 0.260 99 D C -1.225 175.212 176.300 0.228 0.000 1.252 99 D CA -1.989 52.084 54.000 0.122 0.000 0.895 99 D CB 0.999 41.853 40.800 0.090 0.000 1.097 99 D HN 0.021 nan 8.370 nan 0.000 0.489 100 P HA -0.170 nan 4.420 nan 0.000 0.217 100 P C 1.525 178.832 177.300 0.012 0.000 1.148 100 P CA 0.209 63.354 63.100 0.074 0.000 0.828 100 P CB 0.245 31.950 31.700 0.008 0.000 0.783 101 L N -0.721 120.527 121.223 0.042 0.000 2.083 101 L HA -0.122 4.216 4.340 -0.003 0.000 0.209 101 L C 2.033 178.928 176.870 0.042 0.000 1.083 101 L CA 1.785 56.662 54.840 0.061 0.000 0.752 101 L CB -1.601 40.497 42.059 0.064 0.000 0.899 101 L HN -0.019 nan 8.230 nan 0.000 0.433 102 L N -1.242 119.984 121.223 0.005 0.000 2.093 102 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 102 L C 2.481 179.191 176.870 -0.267 0.000 1.085 102 L CA 0.687 55.467 54.840 -0.099 0.000 0.755 102 L CB -0.698 41.349 42.059 -0.020 0.000 0.904 102 L HN 0.309 nan 8.230 nan 0.000 0.435 103 L N -0.756 120.226 121.223 -0.401 0.000 2.046 103 L HA -0.265 4.073 4.340 -0.003 0.000 0.208 103 L C 2.498 179.182 176.870 -0.311 0.000 1.077 103 L CA 1.836 56.262 54.840 -0.690 0.000 0.747 103 L CB -0.915 40.671 42.059 -0.788 0.000 0.896 103 L HN 0.148 nan 8.230 nan 0.000 0.432 104 Y N -0.363 119.776 120.300 -0.269 0.000 2.145 104 Y HA -0.217 4.330 4.550 -0.005 0.000 0.286 104 Y C 2.415 178.286 175.900 -0.047 0.000 1.145 104 Y CA 2.093 60.082 58.100 -0.184 0.000 1.148 104 Y CB -0.725 37.670 38.460 -0.109 0.000 0.981 104 Y HN 0.036 nan 8.280 nan 0.000 0.507 105 V N 0.292 120.169 119.914 -0.061 0.000 2.295 105 V HA -0.335 3.783 4.120 -0.003 0.000 0.246 105 V C 2.616 178.756 176.094 0.077 0.000 1.049 105 V CA 1.975 64.294 62.300 0.031 0.000 1.024 105 V CB -0.921 30.889 31.823 -0.022 0.000 0.648 105 V HN 0.442 nan 8.190 nan 0.000 0.447 106 L N 0.257 121.394 121.223 -0.144 0.000 2.013 106 L HA -0.274 4.063 4.340 -0.003 0.000 0.212 106 L C 2.771 179.681 176.870 0.067 0.000 1.073 106 L CA 2.371 57.105 54.840 -0.177 0.000 0.753 106 L CB -0.924 40.676 42.059 -0.765 0.000 0.890 106 L HN 0.622 nan 8.230 nan 0.000 0.432 107 H N -0.429 118.543 119.070 -0.164 0.000 2.460 107 H HA -0.251 4.303 4.556 -0.003 0.000 0.297 107 H C 1.962 177.235 175.328 -0.092 0.000 1.103 107 H CA 1.708 57.720 56.048 -0.061 0.000 1.292 107 H CB -0.649 29.004 29.762 -0.182 0.000 1.376 107 H HN 0.386 nan 8.280 nan 0.000 0.531 108 F N 0.735 120.329 119.950 -0.592 0.000 2.407 108 F HA -0.066 4.460 4.527 -0.002 0.000 0.299 108 F C 2.041 177.466 175.800 -0.626 0.000 1.097 108 F CA 0.859 58.419 58.000 -0.734 0.000 1.422 108 F CB 0.092 38.689 39.000 -0.672 0.000 1.067 108 F HN 0.353 nan 8.300 nan 0.000 0.539 109 H N -1.489 117.667 119.070 0.143 0.000 2.755 109 H HA 0.254 4.808 4.556 -0.004 0.000 0.273 109 H C 1.274 176.637 175.328 0.057 0.000 1.055 109 H CA 0.258 56.406 56.048 0.167 0.000 1.191 109 H CB 0.017 30.020 29.762 0.402 0.000 1.536 109 H HN 0.114 nan 8.280 nan 0.000 0.529 110 G N 0.738 109.707 108.800 0.282 0.000 2.507 110 G HA2 0.192 4.150 3.960 -0.003 0.000 0.271 110 G HA3 0.192 4.150 3.960 -0.003 0.000 0.271 110 G C -0.681 174.277 174.900 0.096 0.000 1.189 110 G CA -0.550 44.727 45.100 0.294 0.000 0.859 110 G HN 0.160 nan 8.290 nan 0.000 0.542 111 F N 1.528 121.444 119.950 -0.056 0.000 2.569 111 F HA 0.167 4.691 4.527 -0.005 0.000 0.395 111 F C 1.329 177.097 175.800 -0.054 0.000 1.028 111 F CA 0.711 58.652 58.000 -0.098 0.000 1.158 111 F CB -0.066 38.886 39.000 -0.080 0.000 1.023 111 F HN 0.573 nan 8.300 nan 0.000 0.547 112 S N 3.740 119.069 115.700 -0.619 0.000 3.380 112 S HA -0.308 4.160 4.470 -0.003 0.000 0.300 112 S C 0.477 174.929 174.600 -0.246 0.000 1.255 112 S CA 0.851 58.715 58.200 -0.561 0.000 0.963 112 S CB -1.824 60.864 63.200 -0.854 0.000 1.106 112 S HN 0.951 nan 8.310 nan 0.000 0.629 113 N N -1.147 117.472 118.700 -0.135 0.000 2.714 113 N HA -0.176 4.562 4.740 -0.003 0.000 0.250 113 N C -0.456 175.108 175.510 0.089 0.000 1.117 113 N CA 1.595 54.624 53.050 -0.034 0.000 0.719 113 N CB -0.809 37.644 38.487 -0.057 0.000 1.081 113 N HN 0.461 nan 8.380 nan 0.000 0.557 114 M N 0.739 120.357 119.600 0.029 0.000 2.264 114 M HA 0.417 4.895 4.480 -0.003 0.000 0.352 114 M C 0.770 177.107 176.300 0.062 0.000 1.173 114 M CA -0.549 54.763 55.300 0.020 0.000 1.075 114 M CB 0.910 33.459 32.600 -0.086 0.000 1.621 114 M HN -0.034 nan 8.290 nan 0.000 0.457 115 I N 3.980 124.590 120.570 0.067 0.000 2.342 115 I HA 0.314 4.482 4.170 -0.003 0.000 0.291 115 I C 0.161 176.215 176.117 -0.105 0.000 1.010 115 I CA -0.324 61.018 61.300 0.070 0.000 1.308 115 I CB 0.581 38.684 38.000 0.172 0.000 1.400 115 I HN 0.480 nan 8.210 nan 0.000 0.488 116 R N 7.559 127.844 120.500 -0.358 0.000 2.483 116 R HA 0.591 4.929 4.340 -0.003 0.000 0.303 116 R C -1.278 174.915 176.300 -0.179 0.000 0.987 116 R CA -0.813 55.144 56.100 -0.238 0.000 0.881 116 R CB 2.125 32.270 30.300 -0.258 0.000 1.177 116 R HN 0.435 nan 8.270 nan 0.000 0.451 117 I N 3.311 123.882 120.570 0.002 0.000 2.406 117 I HA 0.211 4.379 4.170 -0.003 0.000 0.290 117 I C 0.097 176.259 176.117 0.076 0.000 0.999 117 I CA -1.105 60.249 61.300 0.090 0.000 1.124 117 I CB 1.277 39.382 38.000 0.175 0.000 1.289 117 I HN 0.617 nan 8.210 nan 0.000 0.441 118 N N 3.752 122.492 118.700 0.066 0.000 2.418 118 N HA 0.138 4.876 4.740 -0.003 0.000 0.283 118 N C 0.357 175.908 175.510 0.068 0.000 1.267 118 N CA -0.450 52.626 53.050 0.043 0.000 0.975 118 N CB 0.268 38.773 38.487 0.028 0.000 1.167 118 N HN 0.484 nan 8.380 nan 0.000 0.581 119 D N -0.581 119.847 120.400 0.047 0.000 2.158 119 D HA -0.188 4.450 4.640 -0.003 0.000 0.197 119 D C 0.872 177.211 176.300 0.064 0.000 0.995 119 D CA 1.609 55.645 54.000 0.059 0.000 0.846 119 D CB -0.173 40.648 40.800 0.036 0.000 0.941 119 D HN 0.575 nan 8.370 nan 0.000 0.456 120 K N -0.573 119.858 120.400 0.052 0.000 2.486 120 K HA 0.164 4.482 4.320 -0.003 0.000 0.194 120 K C 1.102 177.734 176.600 0.052 0.000 1.033 120 K CA 0.556 56.869 56.287 0.044 0.000 1.004 120 K CB 0.256 32.775 32.500 0.032 0.000 0.798 120 K HN 0.310 nan 8.250 nan 0.000 0.495 121 G N 1.824 110.673 108.800 0.080 0.000 2.132 121 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.228 121 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.228 121 G C -0.511 174.468 174.900 0.132 0.000 1.000 121 G CA -0.458 44.705 45.100 0.106 0.000 0.693 121 G HN 0.206 nan 8.290 nan 0.000 0.515 122 N N -0.354 118.424 118.700 0.129 0.000 2.487 122 N HA 0.549 5.287 4.740 -0.003 0.000 0.292 122 N C -0.405 175.260 175.510 0.260 0.000 1.108 122 N CA -0.542 52.614 53.050 0.176 0.000 0.956 122 N CB 1.187 39.741 38.487 0.111 0.000 1.176 122 N HN 0.148 nan 8.380 nan 0.000 0.484 123 F N 1.262 121.329 119.950 0.195 0.000 2.467 123 F HA 0.120 4.643 4.527 -0.008 0.000 0.362 123 F C 1.590 177.461 175.800 0.119 0.000 1.090 123 F CA 0.119 58.213 58.000 0.158 0.000 1.202 123 F CB 0.694 39.783 39.000 0.149 0.000 1.113 123 F HN 0.519 nan 8.300 nan 0.000 0.541 124 T N -0.271 114.174 114.554 -0.182 0.000 3.003 124 T HA 0.116 4.464 4.350 -0.003 0.000 0.261 124 T C 0.571 175.219 174.700 -0.086 0.000 1.003 124 T CA -0.010 62.059 62.100 -0.051 0.000 0.917 124 T CB -0.575 68.269 68.868 -0.040 0.000 1.084 124 T HN 0.474 nan 8.240 nan 0.000 0.522 125 T N 5.074 119.370 114.554 -0.430 0.000 2.905 125 T HA 0.252 4.600 4.350 -0.003 0.000 0.299 125 T C -2.460 172.432 174.700 0.320 0.000 1.024 125 T CA -0.462 61.573 62.100 -0.109 0.000 1.151 125 T CB 0.460 69.200 68.868 -0.213 0.000 0.987 125 T HN 0.250 nan 8.240 nan 0.000 0.535 126 P HA 0.238 nan 4.420 nan 0.000 0.276 126 P C -0.179 177.215 177.300 0.156 0.000 1.252 126 P CA -0.940 62.313 63.100 0.255 0.000 0.802 126 P CB 0.344 32.082 31.700 0.063 0.000 1.035 127 F N 1.247 121.040 119.950 -0.261 0.000 2.612 127 F HA 0.222 4.747 4.527 -0.004 0.000 0.389 127 F C 1.301 176.897 175.800 -0.340 0.000 1.055 127 F CA 0.298 57.782 58.000 -0.861 0.000 1.232 127 F CB -0.183 38.486 39.000 -0.551 0.000 1.044 127 F HN 0.378 nan 8.300 nan 0.000 0.560 128 G N 4.372 112.747 108.800 -0.709 0.000 3.284 128 G HA2 0.031 3.989 3.960 -0.003 0.000 0.236 128 G HA3 0.031 3.989 3.960 -0.003 0.000 0.236 128 G C 0.412 174.914 174.900 -0.665 0.000 1.158 128 G CA -0.361 44.496 45.100 -0.405 0.000 0.774 128 G HN 0.783 nan 8.290 nan 0.000 0.545 129 K N 0.187 119.665 120.400 -1.536 0.000 3.311 129 K HA -0.222 4.096 4.320 -0.003 0.000 0.270 129 K C 0.491 176.818 176.600 -0.455 0.000 0.927 129 K CA 0.959 56.616 56.287 -1.050 0.000 0.706 129 K CB -0.911 31.307 32.500 -0.470 0.000 1.418 129 K HN 0.755 nan 8.250 nan 0.000 0.459 130 R N -2.012 118.264 120.500 -0.373 0.000 2.741 130 R HA 0.635 4.973 4.340 -0.003 0.000 0.274 130 R C -1.044 175.220 176.300 -0.060 0.000 1.029 130 R CA -0.662 55.345 56.100 -0.156 0.000 0.880 130 R CB 2.068 32.263 30.300 -0.176 0.000 1.264 130 R HN 0.040 nan 8.270 nan 0.000 0.465 131 T N -0.364 114.121 114.554 -0.116 0.000 2.665 131 T HA 0.456 4.804 4.350 -0.003 0.000 0.303 131 T C -0.470 174.071 174.700 -0.266 0.000 1.334 131 T CA -0.724 61.237 62.100 -0.232 0.000 1.011 131 T CB 0.910 69.829 68.868 0.085 0.000 1.573 131 T HN 0.625 nan 8.240 nan 0.000 0.492 132 I N 1.960 122.327 120.570 -0.338 0.000 2.993 132 I HA 0.455 4.623 4.170 -0.003 0.000 0.286 132 I C 0.255 176.281 176.117 -0.152 0.000 1.215 132 I CA -0.452 60.635 61.300 -0.356 0.000 1.393 132 I CB 0.160 37.873 38.000 -0.478 0.000 1.371 132 I HN 0.881 nan 8.210 nan 0.000 0.602 133 N N 2.599 121.232 118.700 -0.112 0.000 3.630 133 N HA 0.384 5.122 4.740 -0.003 0.000 0.345 133 N C 0.078 175.562 175.510 -0.045 0.000 1.621 133 N CA -0.804 52.214 53.050 -0.053 0.000 0.678 133 N CB 0.190 38.651 38.487 -0.044 0.000 2.628 133 N HN 0.394 nan 8.380 nan 0.000 0.616 134 K N 0.228 120.604 120.400 -0.039 0.000 2.005 134 K HA -0.008 4.310 4.320 -0.003 0.000 0.206 134 K C 1.312 177.874 176.600 -0.064 0.000 1.044 134 K CA 1.036 57.291 56.287 -0.053 0.000 0.942 134 K CB -1.032 31.446 32.500 -0.038 0.000 0.727 134 K HN 0.660 nan 8.250 nan 0.000 0.439 135 N N 0.993 119.675 118.700 -0.030 0.000 2.417 135 N HA -0.139 4.599 4.740 -0.003 0.000 0.187 135 N C 1.298 176.824 175.510 0.028 0.000 1.027 135 N CA 0.683 53.731 53.050 -0.003 0.000 0.891 135 N CB 0.201 38.698 38.487 0.017 0.000 0.956 135 N HN 0.019 nan 8.380 nan 0.000 0.442 136 S N 0.480 116.183 115.700 0.005 0.000 2.345 136 S HA -0.140 4.328 4.470 -0.003 0.000 0.220 136 S C 1.641 176.197 174.600 -0.074 0.000 1.031 136 S CA 0.786 59.027 58.200 0.068 0.000 0.996 136 S CB -0.213 62.919 63.200 -0.113 0.000 0.882 136 S HN 0.432 nan 8.310 nan 0.000 0.445 137 E N 0.925 120.851 120.200 -0.457 0.000 2.274 137 E HA -0.093 4.255 4.350 -0.003 0.000 0.194 137 E C 1.822 178.224 176.600 -0.330 0.000 0.996 137 E CA 0.658 56.480 56.400 -0.962 0.000 0.840 137 E CB 0.083 29.077 29.700 -1.176 0.000 0.772 137 E HN 0.381 nan 8.360 nan 0.000 0.491 138 K N 0.188 120.505 120.400 -0.138 0.000 2.025 138 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 138 K C 2.290 178.947 176.600 0.094 0.000 1.049 138 K CA 1.304 57.576 56.287 -0.024 0.000 0.933 138 K CB -0.077 32.408 32.500 -0.026 0.000 0.714 138 K HN 0.168 nan 8.250 nan 0.000 0.438 139 Q N -0.361 119.532 119.800 0.156 0.000 2.124 139 Q HA -0.212 4.126 4.340 -0.003 0.000 0.202 139 Q C 1.987 178.200 176.000 0.355 0.000 0.977 139 Q CA 1.567 57.523 55.803 0.256 0.000 0.850 139 Q CB -0.197 28.717 28.738 0.294 0.000 0.901 139 Q HN 0.365 nan 8.270 nan 0.000 0.429 140 Y N 1.701 122.147 120.300 0.244 0.000 2.114 140 Y HA -0.225 4.323 4.550 -0.005 0.000 0.284 140 Y C 1.649 177.701 175.900 0.253 0.000 1.143 140 Y CA 1.906 60.188 58.100 0.303 0.000 1.135 140 Y CB -0.304 38.363 38.460 0.345 0.000 0.980 140 Y HN 0.118 nan 8.280 nan 0.000 0.499 141 N N -1.407 117.424 118.700 0.218 0.000 2.104 141 N HA -0.266 4.472 4.740 -0.003 0.000 0.190 141 N C 1.665 177.214 175.510 0.065 0.000 1.024 141 N CA 1.122 54.230 53.050 0.096 0.000 0.853 141 N CB -0.372 38.164 38.487 0.081 0.000 1.008 141 N HN 0.377 nan 8.380 nan 0.000 0.424 142 H N 0.194 119.281 119.070 0.029 0.000 2.387 142 H HA -0.130 4.423 4.556 -0.004 0.000 0.299 142 H C 1.795 177.113 175.328 -0.017 0.000 1.090 142 H CA 1.468 57.517 56.048 0.003 0.000 1.332 142 H CB -0.316 29.462 29.762 0.027 0.000 1.386 142 H HN 0.250 nan 8.280 nan 0.000 0.516 143 F N 1.336 121.219 119.950 -0.112 0.000 2.075 143 F HA -0.169 4.356 4.527 -0.003 0.000 0.297 143 F C 2.096 177.745 175.800 -0.251 0.000 1.113 143 F CA 1.533 59.412 58.000 -0.202 0.000 1.218 143 F CB -0.159 38.729 39.000 -0.186 0.000 0.984 143 F HN -0.023 nan 8.300 nan 0.000 0.472 144 K N 0.733 121.022 120.400 -0.184 0.000 2.103 144 K HA -0.234 4.084 4.320 -0.003 0.000 0.207 144 K C 1.959 178.404 176.600 -0.260 0.000 1.048 144 K CA 1.989 58.131 56.287 -0.242 0.000 0.930 144 K CB -0.879 31.522 32.500 -0.166 0.000 0.716 144 K HN 0.658 nan 8.250 nan 0.000 0.444 145 Q N -0.028 119.636 119.800 -0.227 0.000 2.378 145 Q HA 0.010 4.348 4.340 -0.003 0.000 0.205 145 Q C 0.671 176.503 176.000 -0.281 0.000 0.954 145 Q CA 0.906 56.588 55.803 -0.202 0.000 0.901 145 Q CB 0.057 28.713 28.738 -0.137 0.000 0.981 145 Q HN 0.153 nan 8.270 nan 0.000 0.483 146 N N 0.379 118.832 118.700 -0.411 0.000 2.238 146 N HA 0.102 4.840 4.740 -0.003 0.000 0.235 146 N C 0.640 175.872 175.510 -0.463 0.000 1.209 146 N CA 0.371 53.172 53.050 -0.415 0.000 0.879 146 N CB 1.171 39.370 38.487 -0.480 0.000 1.136 146 N HN 0.445 nan 8.380 nan 0.000 0.517 147 C N -1.555 117.409 119.300 -0.561 0.000 2.696 147 C HA 0.266 4.724 4.460 -0.003 0.000 0.264 147 C C 1.746 176.535 174.990 -0.336 0.000 1.288 147 C CA -0.391 58.277 59.018 -0.583 0.000 1.717 147 C CB -0.258 26.913 27.740 -0.948 0.000 1.893 147 C HN 0.036 nan 8.230 nan 0.000 0.577 148 D N 2.642 122.886 120.400 -0.259 0.000 2.097 148 D HA -0.147 4.491 4.640 -0.003 0.000 0.195 148 D C 2.290 178.492 176.300 -0.164 0.000 0.989 148 D CA 1.798 55.696 54.000 -0.170 0.000 0.827 148 D CB -0.245 40.474 40.800 -0.134 0.000 0.966 148 D HN 0.804 nan 8.370 nan 0.000 0.456 149 K N 0.212 120.499 120.400 -0.187 0.000 2.525 149 K HA 0.024 4.342 4.320 -0.003 0.000 0.192 149 K C 0.379 176.851 176.600 -0.214 0.000 1.029 149 K CA 0.309 56.498 56.287 -0.165 0.000 1.029 149 K CB 0.129 32.540 32.500 -0.148 0.000 0.814 149 K HN 0.153 nan 8.250 nan 0.000 0.503 150 I N 2.035 122.422 120.570 -0.306 0.000 2.377 150 I HA 0.337 4.505 4.170 -0.003 0.000 0.293 150 I C -0.250 175.565 176.117 -0.503 0.000 0.987 150 I CA -1.095 59.921 61.300 -0.474 0.000 1.185 150 I CB 1.616 39.163 38.000 -0.756 0.000 1.341 150 I HN -0.020 nan 8.210 nan 0.000 0.455 151 I N 5.707 126.010 120.570 -0.444 0.000 2.406 151 I HA 0.388 4.556 4.170 -0.003 0.000 0.290 151 I C -0.759 175.162 176.117 -0.327 0.000 0.999 151 I CA -0.457 60.682 61.300 -0.269 0.000 1.124 151 I CB 1.461 39.394 38.000 -0.111 0.000 1.289 151 I HN 0.338 nan 8.210 nan 0.000 0.441 152 F N 3.632 123.596 119.950 0.023 0.000 2.432 152 F HA 0.595 5.120 4.527 -0.002 0.000 0.329 152 F C 0.588 176.406 175.800 0.029 0.000 1.076 152 F CA -0.373 57.653 58.000 0.043 0.000 1.018 152 F CB 1.944 41.002 39.000 0.096 0.000 1.201 152 F HN 0.445 nan 8.300 nan 0.000 0.489 153 S N -0.341 115.496 115.700 0.228 0.000 2.550 153 S HA 0.636 5.104 4.470 -0.003 0.000 0.270 153 S C -1.010 173.640 174.600 0.084 0.000 1.145 153 S CA -0.808 57.461 58.200 0.114 0.000 0.852 153 S CB 1.538 64.768 63.200 0.051 0.000 1.119 153 S HN 0.680 nan 8.310 nan 0.000 0.465 154 S N 1.781 117.504 115.700 0.039 0.000 2.060 154 S HA 0.618 5.086 4.470 -0.003 0.000 0.156 154 S C -0.553 174.033 174.600 -0.024 0.000 1.690 154 S CA -0.669 57.533 58.200 0.002 0.000 1.238 154 S CB -0.750 62.450 63.200 0.001 0.000 1.150 154 S HN 0.695 nan 8.310 nan 0.000 0.437 155 L N 1.171 122.367 121.223 -0.044 0.000 2.333 155 L HA 0.561 4.899 4.340 -0.003 0.000 0.263 155 L C 0.118 176.944 176.870 -0.074 0.000 1.014 155 L CA -1.278 53.536 54.840 -0.043 0.000 0.820 155 L CB 1.423 43.462 42.059 -0.033 0.000 1.352 155 L HN 0.545 nan 8.230 nan 0.000 0.421 156 H N 0.451 119.432 119.070 -0.149 0.000 2.928 156 H HA -0.004 4.549 4.556 -0.006 0.000 0.338 156 H C 0.874 176.048 175.328 -0.256 0.000 1.047 156 H CA 0.101 56.030 56.048 -0.198 0.000 1.435 156 H CB 0.690 30.309 29.762 -0.238 0.000 1.428 156 H HN 0.465 nan 8.280 nan 0.000 0.590 157 F N 3.493 123.248 119.950 -0.325 0.000 2.271 157 F HA -0.201 4.325 4.527 -0.002 0.000 0.302 157 F C 2.073 177.874 175.800 0.002 0.000 1.063 157 F CA 1.451 59.286 58.000 -0.276 0.000 1.362 157 F CB -0.379 38.346 39.000 -0.459 0.000 1.060 157 F HN 0.507 nan 8.300 nan 0.000 0.521 158 K N 0.723 120.863 120.400 -0.434 0.000 2.097 158 K HA -0.167 4.151 4.320 -0.003 0.000 0.205 158 K C 0.927 177.452 176.600 -0.124 0.000 1.050 158 K CA 1.838 57.943 56.287 -0.304 0.000 0.938 158 K CB -0.406 31.808 32.500 -0.476 0.000 0.718 158 K HN 0.280 nan 8.250 nan 0.000 0.442 159 D N 1.148 121.489 120.400 -0.099 0.000 2.340 159 D HA 0.021 4.658 4.640 -0.003 0.000 0.220 159 D C -0.046 176.231 176.300 -0.038 0.000 1.039 159 D CA 0.144 54.104 54.000 -0.067 0.000 0.866 159 D CB 0.418 41.180 40.800 -0.062 0.000 0.913 159 D HN -0.022 nan 8.370 nan 0.000 0.523 160 V N 1.772 121.669 119.914 -0.029 0.000 2.508 160 V HA 0.023 4.141 4.120 -0.003 0.000 0.281 160 V C 0.726 176.813 176.094 -0.011 0.000 1.041 160 V CA -0.417 61.869 62.300 -0.022 0.000 1.016 160 V CB 0.941 32.747 31.823 -0.029 0.000 0.984 160 V HN -0.125 nan 8.190 nan 0.000 0.478 161 K N 5.661 126.054 120.400 -0.012 0.000 2.349 161 K HA 0.376 4.694 4.320 -0.003 0.000 0.289 161 K C -0.651 175.947 176.600 -0.004 0.000 1.064 161 K CA -0.305 55.979 56.287 -0.005 0.000 0.947 161 K CB 0.542 33.039 32.500 -0.004 0.000 1.007 161 K HN 0.422 nan 8.250 nan 0.000 0.478 162 I N 4.872 125.443 120.570 0.002 0.000 2.331 162 I HA 0.187 4.355 4.170 -0.003 0.000 0.292 162 I C -0.108 176.016 176.117 0.011 0.000 0.998 162 I CA -0.836 60.465 61.300 0.002 0.000 1.267 162 I CB 0.652 38.656 38.000 0.007 0.000 1.386 162 I HN 0.333 nan 8.210 nan 0.000 0.476 163 L N 5.235 126.465 121.223 0.012 0.000 2.344 163 L HA 0.406 4.744 4.340 -0.003 0.000 0.272 163 L C 0.468 177.359 176.870 0.035 0.000 1.035 163 L CA -0.528 54.325 54.840 0.022 0.000 0.807 163 L CB 0.514 42.585 42.059 0.021 0.000 1.237 163 L HN 0.427 nan 8.230 nan 0.000 0.442 164 D N 1.376 121.800 120.400 0.039 0.000 2.424 164 D HA 0.342 4.980 4.640 -0.003 0.000 0.244 164 D C 0.976 177.312 176.300 0.060 0.000 1.134 164 D CA 1.248 55.278 54.000 0.050 0.000 0.881 164 D CB 1.195 42.022 40.800 0.045 0.000 1.191 164 D HN 0.789 nan 8.370 nan 0.000 0.445 165 G N 2.264 111.110 108.800 0.077 0.000 2.194 165 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.236 165 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.236 165 G C -0.038 174.943 174.900 0.134 0.000 0.987 165 G CA 0.322 45.482 45.100 0.099 0.000 0.635 165 G HN 0.662 nan 8.290 nan 0.000 0.520 166 D N -0.315 120.143 120.400 0.098 0.000 2.268 166 D HA 0.615 5.253 4.640 -0.003 0.000 0.249 166 D C -0.346 175.996 176.300 0.071 0.000 1.008 166 D CA -1.354 52.692 54.000 0.077 0.000 0.939 166 D CB 1.026 41.824 40.800 -0.002 0.000 1.170 166 D HN 0.181 nan 8.370 nan 0.000 0.468 167 F N 1.489 121.283 119.950 -0.260 0.000 2.404 167 F HA 0.435 4.961 4.527 -0.002 0.000 0.354 167 F C -1.068 174.429 175.800 -0.506 0.000 1.122 167 F CA -1.318 56.465 58.000 -0.362 0.000 1.080 167 F CB 1.124 39.793 39.000 -0.552 0.000 1.131 167 F HN 0.173 nan 8.300 nan 0.000 0.471 168 V N 8.313 127.762 119.914 -0.776 0.000 2.348 168 V HA 0.130 4.248 4.120 -0.003 0.000 0.270 168 V C -0.814 174.720 176.094 -0.933 0.000 1.037 168 V CA -0.722 61.162 62.300 -0.694 0.000 0.872 168 V CB 0.242 31.894 31.823 -0.285 0.000 1.002 168 V HN 0.680 nan 8.190 nan 0.000 0.464 169 Y N 5.359 125.018 120.300 -1.068 0.000 2.326 169 Y HA 0.651 5.199 4.550 -0.004 0.000 0.337 169 Y C -0.332 175.444 175.900 -0.207 0.000 1.023 169 Y CA -0.712 56.977 58.100 -0.686 0.000 1.143 169 Y CB 1.741 39.842 38.460 -0.599 0.000 1.183 169 Y HN 0.433 nan 8.280 nan 0.000 0.485 170 V N 6.647 126.057 119.914 -0.839 0.000 2.483 170 V HA 0.430 4.548 4.120 -0.003 0.000 0.297 170 V C -1.670 173.991 176.094 -0.721 0.000 1.027 170 V CA -0.400 61.588 62.300 -0.520 0.000 0.855 170 V CB 1.617 33.264 31.823 -0.293 0.000 0.995 170 V HN 0.871 nan 8.190 nan 0.000 0.424 171 D N 8.198 128.270 120.400 -0.546 0.000 2.502 171 D HA 0.517 5.155 4.640 -0.003 0.000 0.301 171 D C -2.652 173.283 176.300 -0.609 0.000 1.202 171 D CA -1.598 52.180 54.000 -0.370 0.000 0.878 171 D CB 1.556 42.344 40.800 -0.021 0.000 1.062 171 D HN 0.463 nan 8.370 nan 0.000 0.499 172 P HA 0.350 nan 4.420 nan 0.000 0.277 172 P C -2.686 174.032 177.300 -0.971 0.000 1.271 172 P CA -1.576 60.586 63.100 -1.564 0.000 0.795 172 P CB -0.160 30.283 31.700 -2.094 0.000 1.101 173 P HA 0.003 nan 4.420 nan 0.000 0.267 173 P C -0.772 176.328 177.300 -0.333 0.000 1.200 173 P CA 0.609 63.420 63.100 -0.482 0.000 0.772 173 P CB -0.126 31.428 31.700 -0.243 0.000 0.855 174 Y N 2.072 122.292 120.300 -0.132 0.000 2.404 174 Y HA 0.119 4.668 4.550 -0.003 0.000 0.344 174 Y C 1.654 177.576 175.900 0.037 0.000 0.995 174 Y CA -0.757 57.299 58.100 -0.074 0.000 1.201 174 Y CB -0.132 38.315 38.460 -0.023 0.000 1.151 174 Y HN 0.365 nan 8.280 nan 0.000 0.517 175 L N 4.167 125.551 121.223 0.268 0.000 2.189 175 L HA -0.173 4.165 4.340 -0.003 0.000 0.214 175 L C 1.098 178.093 176.870 0.208 0.000 1.097 175 L CA 1.468 56.484 54.840 0.293 0.000 0.764 175 L CB 0.043 42.263 42.059 0.269 0.000 0.900 175 L HN 0.696 nan 8.230 nan 0.000 0.436 176 I N -3.783 116.903 120.570 0.193 0.000 3.266 176 I HA 0.342 4.510 4.170 -0.003 0.000 0.346 176 I C -0.598 175.658 176.117 0.232 0.000 1.458 176 I CA -0.330 61.076 61.300 0.176 0.000 0.997 176 I CB 0.531 38.615 38.000 0.141 0.000 1.733 176 I HN -0.190 nan 8.210 nan 0.000 0.507 177 T N 1.524 116.213 114.554 0.224 0.000 2.894 177 T HA 0.366 4.714 4.350 -0.003 0.000 0.309 177 T C -0.455 174.311 174.700 0.111 0.000 1.208 177 T CA -0.516 61.712 62.100 0.213 0.000 1.016 177 T CB 2.720 71.736 68.868 0.246 0.000 1.192 177 T HN 0.225 nan 8.240 nan 0.000 0.491 178 V N 1.005 120.966 119.914 0.079 0.000 2.455 178 V HA 0.926 5.044 4.120 -0.003 0.000 0.273 178 V C -0.087 175.944 176.094 -0.105 0.000 1.045 178 V CA -0.363 61.940 62.300 0.005 0.000 0.976 178 V CB -0.102 31.739 31.823 0.029 0.000 0.993 178 V HN 1.217 nan 8.190 nan 0.000 0.475 179 A N 3.038 125.744 122.820 -0.190 0.000 2.583 179 A HA 0.494 4.812 4.320 -0.003 0.000 0.298 179 A C 0.209 177.518 177.584 -0.458 0.000 1.055 179 A CA 0.106 51.886 52.037 -0.429 0.000 0.714 179 A CB 1.148 19.713 19.000 -0.726 0.000 1.277 179 A HN 0.934 nan 8.150 nan 0.000 0.406 180 D N 0.723 120.828 120.400 -0.492 0.000 2.126 180 D HA -0.278 4.360 4.640 -0.003 0.000 0.190 180 D C 1.260 177.433 176.300 -0.213 0.000 1.001 180 D CA 2.893 56.707 54.000 -0.310 0.000 0.841 180 D CB -0.349 40.301 40.800 -0.250 0.000 0.949 180 D HN 0.804 nan 8.370 nan 0.000 0.446 181 Y N -1.280 119.031 120.300 0.018 0.000 2.680 181 Y HA 0.207 4.754 4.550 -0.005 0.000 0.303 181 Y C 1.487 177.497 175.900 0.183 0.000 1.166 181 Y CA 0.002 58.205 58.100 0.172 0.000 1.344 181 Y CB -0.765 37.847 38.460 0.254 0.000 1.002 181 Y HN -0.075 nan 8.280 nan 0.000 0.537 182 N N 2.153 120.952 118.700 0.165 0.000 2.520 182 N HA -0.133 4.605 4.740 -0.003 0.000 0.185 182 N C 1.523 177.153 175.510 0.200 0.000 1.068 182 N CA 1.184 54.375 53.050 0.236 0.000 0.911 182 N CB -0.086 38.466 38.487 0.109 0.000 0.961 182 N HN 0.726 nan 8.380 nan 0.000 0.446 183 K N -0.177 120.232 120.400 0.015 0.000 2.442 183 K HA -0.059 4.259 4.320 -0.003 0.000 0.198 183 K C 0.897 177.404 176.600 -0.156 0.000 1.042 183 K CA 0.925 57.128 56.287 -0.141 0.000 0.958 183 K CB -0.255 32.046 32.500 -0.330 0.000 0.766 183 K HN 0.115 nan 8.250 nan 0.000 0.474 184 F N -0.320 119.796 119.950 0.275 0.000 2.746 184 F HA 0.249 4.771 4.527 -0.009 0.000 0.297 184 F C 1.121 177.174 175.800 0.423 0.000 1.113 184 F CA -0.785 57.402 58.000 0.313 0.000 1.367 184 F CB 0.276 39.482 39.000 0.343 0.000 1.111 184 F HN 0.066 nan 8.300 nan 0.000 0.590 185 W N 1.498 122.963 121.300 0.275 0.000 2.436 185 W HA 0.466 5.122 4.660 -0.006 0.000 0.347 185 W C 0.073 176.677 176.519 0.141 0.000 1.136 185 W CA -0.288 57.182 57.345 0.209 0.000 1.286 185 W CB 1.651 31.216 29.460 0.176 0.000 1.253 185 W HN -0.132 nan 8.180 nan 0.000 0.617 186 S N 0.119 115.620 115.700 -0.332 0.000 2.595 186 S HA 0.124 4.592 4.470 -0.003 0.000 0.270 186 S C -0.022 174.381 174.600 -0.329 0.000 1.145 186 S CA -0.793 57.290 58.200 -0.196 0.000 0.825 186 S CB 1.761 64.883 63.200 -0.129 0.000 1.107 186 S HN 0.612 nan 8.310 nan 0.000 0.461 187 E N 0.506 120.621 120.200 -0.142 0.000 2.160 187 E HA -0.171 4.177 4.350 -0.003 0.000 0.195 187 E C 0.625 177.124 176.600 -0.167 0.000 0.991 187 E CA 1.755 58.086 56.400 -0.114 0.000 0.810 187 E CB -0.244 29.428 29.700 -0.046 0.000 0.742 187 E HN 0.619 nan 8.360 nan 0.000 0.466 188 D N 0.808 121.103 120.400 -0.175 0.000 2.097 188 D HA -0.156 4.482 4.640 -0.003 0.000 0.195 188 D C 1.839 178.011 176.300 -0.214 0.000 0.989 188 D CA 0.880 54.789 54.000 -0.151 0.000 0.827 188 D CB -0.226 40.507 40.800 -0.112 0.000 0.966 188 D HN 0.099 nan 8.370 nan 0.000 0.456 189 E N 0.947 120.900 120.200 -0.412 0.000 2.038 189 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 189 E C 2.055 178.360 176.600 -0.490 0.000 1.000 189 E CA 0.689 56.745 56.400 -0.575 0.000 0.803 189 E CB -0.308 28.536 29.700 -1.427 0.000 0.750 189 E HN 0.475 nan 8.360 nan 0.000 0.448 190 E N 0.590 120.454 120.200 -0.559 0.000 2.097 190 E HA -0.205 4.143 4.350 -0.003 0.000 0.196 190 E C 2.119 178.631 176.600 -0.147 0.000 1.000 190 E CA 0.947 57.278 56.400 -0.116 0.000 0.804 190 E CB 0.023 29.735 29.700 0.020 0.000 0.740 190 E HN 0.011 nan 8.360 nan 0.000 0.454 191 K N 1.025 121.339 120.400 -0.143 0.000 2.057 191 K HA -0.191 4.127 4.320 -0.003 0.000 0.207 191 K C 1.316 177.873 176.600 -0.073 0.000 1.049 191 K CA 1.669 57.887 56.287 -0.115 0.000 0.931 191 K CB -0.072 32.382 32.500 -0.077 0.000 0.714 191 K HN 0.044 nan 8.250 nan 0.000 0.440 192 D N 0.957 121.356 120.400 -0.001 0.000 2.149 192 D HA -0.137 4.501 4.640 -0.003 0.000 0.201 192 D C 1.853 178.263 176.300 0.184 0.000 0.972 192 D CA 0.500 54.570 54.000 0.116 0.000 0.835 192 D CB -0.219 40.696 40.800 0.192 0.000 0.966 192 D HN 0.133 nan 8.370 nan 0.000 0.476 193 L N 0.736 122.017 121.223 0.097 0.000 1.994 193 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 193 L C 2.049 178.760 176.870 -0.266 0.000 1.071 193 L CA 1.546 56.274 54.840 -0.186 0.000 0.745 193 L CB -0.748 41.105 42.059 -0.345 0.000 0.892 193 L HN 0.013 nan 8.230 nan 0.000 0.431 194 L N -0.356 120.627 121.223 -0.400 0.000 2.131 194 L HA -0.243 4.095 4.340 -0.003 0.000 0.210 194 L C 2.425 179.156 176.870 -0.232 0.000 1.092 194 L CA 1.783 56.219 54.840 -0.673 0.000 0.759 194 L CB -0.851 40.509 42.059 -1.164 0.000 0.903 194 L HN 0.562 nan 8.230 nan 0.000 0.435 195 N N 0.458 119.101 118.700 -0.094 0.000 2.216 195 N HA -0.193 4.545 4.740 -0.003 0.000 0.183 195 N C 2.021 177.561 175.510 0.051 0.000 1.017 195 N CA 0.600 53.673 53.050 0.038 0.000 0.861 195 N CB 0.169 38.679 38.487 0.039 0.000 0.986 195 N HN 0.168 nan 8.380 nan 0.000 0.428 196 L N 1.554 122.796 121.223 0.031 0.000 2.017 196 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 196 L C 2.050 178.902 176.870 -0.030 0.000 1.073 196 L CA 1.350 56.217 54.840 0.045 0.000 0.745 196 L CB -0.654 41.478 42.059 0.122 0.000 0.894 196 L HN 0.193 nan 8.230 nan 0.000 0.432 197 L N -0.431 120.694 121.223 -0.164 0.000 2.012 197 L HA -0.253 4.085 4.340 -0.003 0.000 0.210 197 L C 2.337 179.161 176.870 -0.077 0.000 1.073 197 L CA 1.635 56.241 54.840 -0.391 0.000 0.748 197 L CB -1.025 40.562 42.059 -0.788 0.000 0.891 197 L HN 0.346 nan 8.230 nan 0.000 0.431 198 D N -0.777 119.727 120.400 0.173 0.000 2.182 198 D HA -0.178 4.460 4.640 -0.003 0.000 0.201 198 D C 2.340 178.761 176.300 0.200 0.000 0.986 198 D CA 1.524 55.708 54.000 0.308 0.000 0.847 198 D CB 0.075 41.074 40.800 0.331 0.000 0.942 198 D HN 0.191 nan 8.370 nan 0.000 0.467 199 S N -0.209 115.568 115.700 0.127 0.000 2.371 199 S HA -0.041 4.427 4.470 -0.003 0.000 0.224 199 S C 2.171 176.835 174.600 0.107 0.000 1.029 199 S CA 0.388 58.649 58.200 0.102 0.000 0.978 199 S CB -0.137 63.108 63.200 0.074 0.000 0.833 199 S HN 0.161 nan 8.310 nan 0.000 0.466 200 L N 2.065 123.349 121.223 0.100 0.000 2.017 200 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 200 L C 2.732 179.715 176.870 0.189 0.000 1.073 200 L CA 1.638 56.553 54.840 0.125 0.000 0.745 200 L CB -0.906 41.223 42.059 0.117 0.000 0.894 200 L HN 0.474 nan 8.230 nan 0.000 0.432 201 N N 0.304 119.169 118.700 0.274 0.000 2.192 201 N HA -0.240 4.498 4.740 -0.003 0.000 0.188 201 N C 1.269 176.898 175.510 0.197 0.000 1.013 201 N CA 1.815 55.048 53.050 0.305 0.000 0.863 201 N CB -0.019 38.751 38.487 0.471 0.000 0.990 201 N HN 0.306 nan 8.380 nan 0.000 0.430 202 D N 0.029 120.527 120.400 0.163 0.000 2.269 202 D HA -0.007 4.631 4.640 -0.003 0.000 0.208 202 D C 1.555 177.910 176.300 0.091 0.000 0.963 202 D CA 0.693 54.761 54.000 0.113 0.000 0.864 202 D CB 0.055 40.913 40.800 0.097 0.000 0.936 202 D HN 0.333 nan 8.370 nan 0.000 0.505 203 R N -1.044 119.513 120.500 0.096 0.000 2.300 203 R HA 0.262 4.600 4.340 -0.003 0.000 0.199 203 R C 1.224 177.572 176.300 0.080 0.000 0.920 203 R CA 0.609 56.756 56.100 0.078 0.000 1.046 203 R CB 0.599 30.943 30.300 0.072 0.000 0.984 203 R HN 0.108 nan 8.270 nan 0.000 0.493 204 G N 1.222 110.080 108.800 0.097 0.000 2.141 204 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.231 204 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.231 204 G C 0.087 175.052 174.900 0.108 0.000 0.984 204 G CA -0.465 44.691 45.100 0.093 0.000 0.660 204 G HN 0.194 nan 8.290 nan 0.000 0.525 205 I N 1.529 122.175 120.570 0.127 0.000 2.342 205 I HA 0.276 4.444 4.170 -0.003 0.000 0.291 205 I C 0.637 176.867 176.117 0.189 0.000 1.010 205 I CA -0.688 60.696 61.300 0.141 0.000 1.308 205 I CB 0.995 39.065 38.000 0.117 0.000 1.400 205 I HN -0.140 nan 8.210 nan 0.000 0.488 206 K N 6.871 127.390 120.400 0.199 0.000 2.270 206 K HA 0.416 4.734 4.320 -0.003 0.000 0.276 206 K C -0.638 176.139 176.600 0.295 0.000 1.023 206 K CA -0.075 56.350 56.287 0.231 0.000 0.955 206 K CB 1.203 33.875 32.500 0.287 0.000 0.975 206 K HN 0.483 nan 8.250 nan 0.000 0.471 207 F N -2.324 117.724 119.950 0.163 0.000 2.643 207 F HA 0.729 5.254 4.527 -0.003 0.000 0.314 207 F C -0.377 175.472 175.800 0.081 0.000 1.096 207 F CA -1.193 56.750 58.000 -0.095 0.000 0.953 207 F CB 1.759 40.659 39.000 -0.167 0.000 1.345 207 F HN 0.424 nan 8.300 nan 0.000 0.468 208 G N 1.163 110.036 108.800 0.121 0.000 2.687 208 G HA2 0.511 4.469 3.960 -0.003 0.000 0.301 208 G HA3 0.511 4.469 3.960 -0.003 0.000 0.301 208 G C -2.474 172.478 174.900 0.086 0.000 1.416 208 G CA -0.789 44.430 45.100 0.198 0.000 1.005 208 G HN 0.872 nan 8.290 nan 0.000 0.509 209 Q N 1.090 120.866 119.800 -0.040 0.000 2.325 209 Q HA 0.652 4.990 4.340 -0.003 0.000 0.270 209 Q C -0.649 175.386 176.000 0.059 0.000 1.020 209 Q CA -0.391 55.387 55.803 -0.042 0.000 0.785 209 Q CB 1.679 30.438 28.738 0.034 0.000 1.259 209 Q HN 0.403 nan 8.270 nan 0.000 0.452 210 S N 3.966 119.702 115.700 0.058 0.000 2.489 210 S HA 0.733 5.201 4.470 -0.003 0.000 0.291 210 S C -0.786 173.832 174.600 0.030 0.000 1.151 210 S CA -0.587 57.730 58.200 0.195 0.000 1.082 210 S CB 0.872 64.274 63.200 0.337 0.000 1.019 210 S HN 0.756 nan 8.310 nan 0.000 0.492 211 N N 0.150 118.764 118.700 -0.144 0.000 3.373 211 N HA 0.266 5.004 4.740 -0.003 0.000 0.275 211 N C -2.043 173.066 175.510 -0.668 0.000 1.489 211 N CA -0.412 52.254 53.050 -0.641 0.000 0.872 211 N CB 1.364 39.646 38.487 -0.342 0.000 1.555 211 N HN 0.425 nan 8.380 nan 0.000 0.500 212 V N 0.705 120.175 119.914 -0.740 0.000 2.444 212 V HA 0.526 4.644 4.120 -0.003 0.000 0.294 212 V C 1.180 177.184 176.094 -0.151 0.000 1.022 212 V CA -0.622 61.462 62.300 -0.360 0.000 0.850 212 V CB 1.231 32.868 31.823 -0.310 0.000 0.992 212 V HN 0.648 nan 8.190 nan 0.000 0.426 213 L N 2.700 123.897 121.223 -0.044 0.000 2.240 213 L HA 0.245 4.583 4.340 -0.003 0.000 0.211 213 L C 0.897 177.794 176.870 0.044 0.000 1.106 213 L CA 1.220 56.072 54.840 0.020 0.000 0.793 213 L CB -0.009 42.091 42.059 0.068 0.000 0.927 213 L HN 1.045 nan 8.230 nan 0.000 0.446 214 E N -1.327 118.907 120.200 0.057 0.000 2.656 214 E HA 0.107 4.455 4.350 -0.003 0.000 0.395 214 E C -0.817 175.845 176.600 0.104 0.000 1.028 214 E CA -0.488 55.957 56.400 0.075 0.000 0.728 214 E CB -0.202 29.537 29.700 0.065 0.000 1.577 214 E HN 0.084 nan 8.360 nan 0.000 0.384 215 H N 3.178 122.256 119.070 0.012 0.000 2.597 215 H HA 0.349 4.903 4.556 -0.003 0.000 0.303 215 H C -0.393 174.979 175.328 0.073 0.000 1.057 215 H CA 0.402 56.439 56.048 -0.019 0.000 1.261 215 H CB 0.249 29.986 29.762 -0.041 0.000 1.397 215 H HN 0.575 nan 8.280 nan 0.000 0.461 216 H N 1.936 120.780 119.070 -0.377 0.000 3.637 216 H HA -0.276 4.278 4.556 -0.004 0.000 0.249 216 H C 1.462 176.687 175.328 -0.172 0.000 0.631 216 H CA 0.442 56.284 56.048 -0.343 0.000 0.799 216 H CB 0.052 29.461 29.762 -0.589 0.000 1.170 216 H HN 1.114 nan 8.280 nan 0.000 0.385 217 G N 2.658 111.462 108.800 0.007 0.000 2.767 217 G HA2 -0.435 3.523 3.960 -0.003 0.000 0.360 217 G HA3 -0.435 3.523 3.960 -0.003 0.000 0.360 217 G C 0.293 175.204 174.900 0.019 0.000 1.050 217 G CA 1.434 46.533 45.100 -0.002 0.000 0.914 217 G HN 0.647 nan 8.290 nan 0.000 0.805 218 K N 2.074 122.489 120.400 0.026 0.000 2.344 218 K HA 0.251 4.569 4.320 -0.003 0.000 0.260 218 K C 0.410 177.041 176.600 0.051 0.000 0.988 218 K CA 0.582 56.894 56.287 0.041 0.000 0.909 218 K CB 0.699 33.230 32.500 0.052 0.000 0.968 218 K HN 0.752 nan 8.250 nan 0.000 0.505 219 E N 1.345 121.577 120.200 0.053 0.000 2.366 219 E HA 0.105 4.453 4.350 -0.003 0.000 0.278 219 E C -1.264 175.371 176.600 0.057 0.000 0.923 219 E CA -0.654 55.780 56.400 0.056 0.000 0.761 219 E CB 1.632 31.362 29.700 0.049 0.000 1.231 219 E HN 0.392 nan 8.360 nan 0.000 0.443 220 N N 1.599 120.332 118.700 0.056 0.000 2.444 220 N HA 0.177 4.915 4.740 -0.003 0.000 0.271 220 N C -0.162 175.381 175.510 0.056 0.000 1.069 220 N CA 0.314 53.396 53.050 0.054 0.000 0.965 220 N CB 1.521 40.033 38.487 0.041 0.000 1.092 220 N HN 0.480 nan 8.380 nan 0.000 0.476 221 T N 2.525 117.112 114.554 0.056 0.000 3.056 221 T HA 0.001 4.349 4.350 -0.003 0.000 0.243 221 T C 1.710 176.454 174.700 0.073 0.000 0.995 221 T CA -0.049 62.087 62.100 0.060 0.000 1.091 221 T CB 0.037 68.935 68.868 0.050 0.000 0.990 221 T HN 0.294 nan 8.240 nan 0.000 0.464 222 L N 1.616 122.878 121.223 0.064 0.000 2.131 222 L HA 0.165 4.503 4.340 -0.003 0.000 0.210 222 L C 1.995 178.942 176.870 0.129 0.000 1.092 222 L CA 1.364 56.252 54.840 0.079 0.000 0.759 222 L CB -0.637 41.444 42.059 0.036 0.000 0.903 222 L HN 0.235 nan 8.230 nan 0.000 0.435 223 L N -0.879 120.404 121.223 0.101 0.000 2.005 223 L HA -0.230 4.108 4.340 -0.003 0.000 0.207 223 L C 2.610 179.622 176.870 0.237 0.000 1.072 223 L CA 1.567 56.500 54.840 0.156 0.000 0.744 223 L CB -0.331 41.769 42.059 0.069 0.000 0.895 223 L HN 0.246 nan 8.230 nan 0.000 0.433 224 K N 0.532 121.023 120.400 0.151 0.000 2.074 224 K HA -0.251 4.067 4.320 -0.003 0.000 0.209 224 K C 1.826 178.509 176.600 0.138 0.000 1.048 224 K CA 1.931 58.298 56.287 0.133 0.000 0.926 224 K CB -0.113 32.445 32.500 0.097 0.000 0.713 224 K HN 0.432 nan 8.250 nan 0.000 0.444 225 E N -1.586 118.701 120.200 0.146 0.000 2.046 225 E HA -0.173 4.175 4.350 -0.003 0.000 0.190 225 E C 1.826 178.524 176.600 0.164 0.000 0.982 225 E CA 1.166 57.641 56.400 0.126 0.000 0.800 225 E CB -0.338 29.430 29.700 0.113 0.000 0.756 225 E HN 0.492 nan 8.360 nan 0.000 0.449 226 W N 1.942 123.264 121.300 0.037 0.000 2.388 226 W HA -0.191 4.468 4.660 -0.002 0.000 0.294 226 W C 2.508 179.085 176.519 0.097 0.000 1.212 226 W CA 2.004 59.384 57.345 0.059 0.000 1.271 226 W CB -0.083 29.416 29.460 0.066 0.000 1.126 226 W HN 0.025 nan 8.180 nan 0.000 0.535 227 S N 0.336 116.212 115.700 0.293 0.000 2.442 227 S HA -0.206 4.262 4.470 -0.003 0.000 0.236 227 S C 1.625 176.186 174.600 -0.066 0.000 1.007 227 S CA 1.395 59.667 58.200 0.120 0.000 0.965 227 S CB -0.591 62.731 63.200 0.204 0.000 0.773 227 S HN 0.421 nan 8.310 nan 0.000 0.504 228 K N 1.356 121.717 120.400 -0.065 0.000 2.211 228 K HA -0.060 4.258 4.320 -0.003 0.000 0.204 228 K C 2.003 178.466 176.600 -0.229 0.000 1.047 228 K CA 1.391 57.615 56.287 -0.105 0.000 0.935 228 K CB -0.176 32.285 32.500 -0.065 0.000 0.728 228 K HN 0.465 nan 8.250 nan 0.000 0.452 229 K N -0.521 119.644 120.400 -0.391 0.000 2.283 229 K HA -0.063 4.255 4.320 -0.003 0.000 0.202 229 K C 0.318 176.404 176.600 -0.857 0.000 1.048 229 K CA 1.013 56.907 56.287 -0.655 0.000 0.948 229 K CB 0.067 32.021 32.500 -0.911 0.000 0.742 229 K HN 0.097 nan 8.250 nan 0.000 0.458 230 Y N -0.205 119.870 120.300 -0.375 0.000 2.833 230 Y HA 0.252 4.801 4.550 -0.003 0.000 0.319 230 Y C -0.232 175.454 175.900 -0.356 0.000 1.254 230 Y CA -1.652 56.226 58.100 -0.369 0.000 1.138 230 Y CB 0.705 38.927 38.460 -0.397 0.000 1.352 230 Y HN -0.233 nan 8.280 nan 0.000 0.546 231 N N 0.418 118.929 118.700 -0.314 0.000 2.499 231 N HA 0.474 5.212 4.740 -0.003 0.000 0.281 231 N C -1.443 173.870 175.510 -0.328 0.000 1.098 231 N CA -0.540 52.236 53.050 -0.458 0.000 0.979 231 N CB 1.484 39.392 38.487 -0.964 0.000 1.121 231 N HN 0.424 nan 8.380 nan 0.000 0.466 232 V N -0.780 119.046 119.914 -0.147 0.000 2.531 232 V HA 0.599 4.717 4.120 -0.003 0.000 0.301 232 V C -0.616 175.434 176.094 -0.072 0.000 1.034 232 V CA -0.842 61.403 62.300 -0.091 0.000 0.865 232 V CB 1.771 33.516 31.823 -0.130 0.000 0.995 232 V HN 0.423 nan 8.190 nan 0.000 0.424 233 K N 2.999 123.393 120.400 -0.009 0.000 2.164 233 K HA 0.512 4.830 4.320 -0.003 0.000 0.258 233 K C -0.996 175.524 176.600 -0.133 0.000 0.951 233 K CA -0.508 55.784 56.287 0.009 0.000 0.844 233 K CB 1.156 33.686 32.500 0.051 0.000 1.099 233 K HN 0.977 nan 8.250 nan 0.000 0.435 234 H N 4.772 123.897 119.070 0.091 0.000 2.581 234 H HA 0.299 4.853 4.556 -0.003 0.000 0.308 234 H C -0.296 175.075 175.328 0.071 0.000 1.040 234 H CA -0.569 55.525 56.048 0.077 0.000 1.231 234 H CB 0.851 30.648 29.762 0.058 0.000 1.396 234 H HN 0.230 nan 8.280 nan 0.000 0.467 255 V N -0.824 119.095 119.914 0.008 0.000 3.167 255 V HA 0.714 4.832 4.120 -0.003 0.000 0.310 255 V C -1.561 174.616 176.094 0.139 0.000 1.207 255 V CA -0.860 61.440 62.300 -0.000 0.000 1.059 255 V CB 2.012 33.753 31.823 -0.136 0.000 1.079 255 V HN 0.721 nan 8.190 nan 0.000 0.446 256 Y N 0.971 121.280 120.300 0.017 0.000 2.346 256 Y HA 0.806 5.353 4.550 -0.004 0.000 0.332 256 Y C -0.970 175.061 175.900 0.218 0.000 0.985 256 Y CA -1.419 56.761 58.100 0.133 0.000 1.112 256 Y CB 1.671 40.205 38.460 0.122 0.000 1.170 256 Y HN 0.710 nan 8.280 nan 0.000 0.447 257 I N 8.690 129.144 120.570 -0.194 0.000 2.389 257 I HA 0.461 4.629 4.170 -0.003 0.000 0.288 257 I C -1.116 174.888 176.117 -0.187 0.000 0.999 257 I CA -0.726 60.524 61.300 -0.084 0.000 1.129 257 I CB 0.853 38.925 38.000 0.119 0.000 1.288 257 I HN 0.543 nan 8.210 nan 0.000 0.444 258 F N 4.732 124.391 119.950 -0.486 0.000 2.613 258 F HA 0.658 5.182 4.527 -0.004 0.000 0.314 258 F C -0.661 174.794 175.800 -0.575 0.000 1.075 258 F CA -1.008 56.603 58.000 -0.649 0.000 0.945 258 F CB 1.137 39.908 39.000 -0.382 0.000 1.310 258 F HN 0.431 nan 8.300 nan 0.000 0.467 259 N N 0.000 118.233 118.700 -0.779 0.000 1.763 259 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 259 N CA 0.000 52.807 53.050 -0.405 0.000 0.885 259 N CB 0.000 38.223 38.487 -0.441 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667