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 1yf3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGAIAYTGN KQSLLPELKS HFPKYNRFVD LFCGGLSVSL NVNGPVLAND DATA SEQUENCE IQEPIIEMYK RLINVSWDDV LKVIKQYKLS KTSKEEFLKL REDYNKTRDP DATA SEQUENCE LLLYVLHFHG FSNMIRINYK GNFTTPFGKR TINKNSEKRF NHFKQNCDKI DATA SEQUENCE IFSSLHFKDV KILDGDFVYV DPPYLITVAD YNKFWSEDEE KDLLNLLDSL DATA SEQUENCE NDRGIKFGLS NVLEHHGKEN TLLKEWSKKY NVKHLNKKXX XXXXXXXXKN DATA SEQUENCE GTDEVYIFN 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 0.000 176.208 176.300 -0.154 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.147 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 L N 1.298 122.351 121.223 -0.284 0.000 2.330 2 L HA 1.040 5.380 4.340 0.000 0.000 0.271 2 L C 0.751 177.625 176.870 0.007 0.000 1.013 2 L CA -0.566 54.190 54.840 -0.141 0.000 0.816 2 L CB 1.548 43.506 42.059 -0.169 0.000 1.287 2 L HN 0.832 nan 8.230 nan 0.000 0.435 3 G N -0.246 108.604 108.800 0.084 0.000 2.532 3 G HA2 0.500 4.460 3.960 0.000 0.000 0.291 3 G HA3 0.500 4.460 3.960 0.000 0.000 0.291 3 G C 0.684 175.704 174.900 0.200 0.000 1.349 3 G CA -0.044 45.134 45.100 0.131 0.000 1.038 3 G HN 0.797 nan 8.290 nan 0.000 0.518 4 A N -1.014 121.919 122.820 0.188 0.000 2.016 4 A HA 0.380 4.700 4.320 0.000 0.000 0.217 4 A C 1.062 178.841 177.584 0.325 0.000 1.162 4 A CA 1.392 53.576 52.037 0.244 0.000 0.662 4 A CB -0.648 18.400 19.000 0.080 0.000 0.812 4 A HN 0.987 nan 8.150 nan 0.000 0.450 5 I N -5.772 114.987 120.570 0.315 0.000 2.918 5 I HA 0.720 4.890 4.170 0.000 0.000 0.301 5 I C -0.054 176.275 176.117 0.352 0.000 1.312 5 I CA -1.317 60.220 61.300 0.394 0.000 1.007 5 I CB 1.659 39.889 38.000 0.384 0.000 1.281 5 I HN 0.032 nan 8.210 nan 0.000 0.440 6 A N 2.886 125.905 122.820 0.332 0.000 2.547 6 A HA 0.443 4.763 4.320 0.000 0.000 0.233 6 A C -1.163 176.637 177.584 0.359 0.000 1.067 6 A CA 0.838 53.029 52.037 0.256 0.000 0.763 6 A CB -0.064 19.029 19.000 0.155 0.000 1.007 6 A HN 0.790 nan 8.150 nan 0.000 0.506 7 Y N -0.363 120.011 120.300 0.124 0.000 2.376 7 Y HA 0.266 4.816 4.550 0.000 0.000 0.321 7 Y C 0.201 176.180 175.900 0.132 0.000 1.189 7 Y CA -0.199 57.986 58.100 0.142 0.000 1.069 7 Y CB 1.512 40.064 38.460 0.153 0.000 1.292 7 Y HN 0.749 nan 8.280 nan 0.000 0.430 8 T N 3.918 118.484 114.554 0.021 0.000 2.902 8 T HA 0.379 4.729 4.350 0.000 0.000 0.301 8 T C 0.917 175.747 174.700 0.217 0.000 1.012 8 T CA 1.722 63.857 62.100 0.059 0.000 1.151 8 T CB 0.215 69.035 68.868 -0.080 0.000 0.946 8 T HN 1.284 nan 8.240 nan 0.000 0.542 9 G N 3.330 112.229 108.800 0.165 0.000 2.143 9 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 9 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 9 G C 0.059 175.068 174.900 0.182 0.000 0.991 9 G CA 0.031 45.230 45.100 0.166 0.000 0.689 9 G HN 1.052 nan 8.290 nan 0.000 0.522 10 N N -0.732 118.091 118.700 0.204 0.000 2.415 10 N HA 0.468 5.209 4.740 0.000 0.000 0.248 10 N C 0.733 176.321 175.510 0.131 0.000 1.271 10 N CA -0.250 52.905 53.050 0.175 0.000 0.913 10 N CB 0.628 39.221 38.487 0.175 0.000 1.129 10 N HN -0.057 nan 8.380 nan 0.000 0.444 11 K N 0.706 121.176 120.400 0.117 0.000 2.493 11 K HA 0.076 4.396 4.320 0.000 0.000 0.207 11 K C 0.652 177.282 176.600 0.051 0.000 1.033 11 K CA 0.117 56.464 56.287 0.101 0.000 1.161 11 K CB -0.070 32.510 32.500 0.133 0.000 0.873 11 K HN 0.676 nan 8.250 nan 0.000 0.491 12 Q N -0.205 119.624 119.800 0.048 0.000 2.135 12 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 12 Q C 1.537 177.537 176.000 -0.000 0.000 0.981 12 Q CA 1.643 57.456 55.803 0.017 0.000 0.856 12 Q CB 0.045 28.796 28.738 0.021 0.000 0.902 12 Q HN 0.139 nan 8.270 nan 0.000 0.425 13 S N 0.378 116.086 115.700 0.014 0.000 2.406 13 S HA 0.042 4.512 4.470 0.000 0.000 0.224 13 S C 1.798 176.392 174.600 -0.010 0.000 1.030 13 S CA 0.595 58.797 58.200 0.003 0.000 0.958 13 S CB 0.095 63.306 63.200 0.019 0.000 0.811 13 S HN 0.250 nan 8.310 nan 0.000 0.489 14 L N 0.953 122.175 121.223 -0.002 0.000 2.446 14 L HA 0.117 4.457 4.340 0.000 0.000 0.219 14 L C 2.073 178.887 176.870 -0.093 0.000 1.116 14 L CA 0.068 54.892 54.840 -0.027 0.000 0.844 14 L CB -0.351 41.717 42.059 0.014 0.000 0.970 14 L HN 0.235 nan 8.230 nan 0.000 0.457 15 L N 1.344 122.512 121.223 -0.090 0.000 2.021 15 L HA -0.176 4.164 4.340 0.000 0.000 0.215 15 L C -0.414 176.319 176.870 -0.229 0.000 1.074 15 L CA 2.428 57.173 54.840 -0.157 0.000 0.760 15 L CB -1.464 40.534 42.059 -0.102 0.000 0.889 15 L HN 0.099 nan 8.230 nan 0.000 0.433 16 P HA -0.158 nan 4.420 nan 0.000 0.215 16 P C 1.597 178.758 177.300 -0.232 0.000 1.157 16 P CA 2.529 65.522 63.100 -0.178 0.000 0.874 16 P CB -0.176 31.453 31.700 -0.118 0.000 0.790 17 E N 0.011 120.093 120.200 -0.196 0.000 2.072 17 E HA -0.156 4.194 4.350 0.000 0.000 0.191 17 E C 2.019 178.444 176.600 -0.291 0.000 0.985 17 E CA 1.288 57.575 56.400 -0.188 0.000 0.801 17 E CB -1.671 27.976 29.700 -0.088 0.000 0.750 17 E HN 0.168 nan 8.360 nan 0.000 0.452 18 L N -0.176 120.797 121.223 -0.416 0.000 2.017 18 L HA -0.184 4.156 4.340 0.000 0.000 0.208 18 L C 2.875 179.001 176.870 -1.240 0.000 1.073 18 L CA 1.862 56.241 54.840 -0.768 0.000 0.745 18 L CB -0.343 41.277 42.059 -0.732 0.000 0.894 18 L HN 0.267 nan 8.230 nan 0.000 0.432 19 K N 0.148 119.865 120.400 -1.138 0.000 2.152 19 K HA -0.158 4.163 4.320 0.000 0.000 0.206 19 K C 2.111 178.342 176.600 -0.614 0.000 1.048 19 K CA 1.675 57.319 56.287 -1.071 0.000 0.933 19 K CB -0.267 31.939 32.500 -0.491 0.000 0.721 19 K HN 0.376 nan 8.250 nan 0.000 0.447 20 S N 0.380 115.762 115.700 -0.530 0.000 2.584 20 S HA -0.121 4.349 4.470 0.000 0.000 0.240 20 S C 1.204 175.456 174.600 -0.580 0.000 0.975 20 S CA 0.735 58.649 58.200 -0.476 0.000 0.949 20 S CB -0.308 62.605 63.200 -0.478 0.000 0.761 20 S HN 0.322 nan 8.310 nan 0.000 0.536 21 H N -0.845 118.013 119.070 -0.353 0.000 3.058 21 H HA 0.354 4.910 4.556 0.000 0.000 0.258 21 H C -0.421 174.843 175.328 -0.108 0.000 1.015 21 H CA -0.544 55.328 56.048 -0.295 0.000 1.210 21 H CB 0.042 29.532 29.762 -0.452 0.000 1.481 21 H HN 0.374 nan 8.280 nan 0.000 0.492 22 F N 4.170 124.039 119.950 -0.135 0.000 2.529 22 F HA 0.184 4.712 4.527 0.000 0.000 0.365 22 F C -1.257 174.352 175.800 -0.318 0.000 1.102 22 F CA -2.822 54.994 58.000 -0.306 0.000 1.271 22 F CB 0.044 38.992 39.000 -0.087 0.000 1.120 22 F HN 0.059 nan 8.300 nan 0.000 0.579 23 P HA 0.204 nan 4.420 nan 0.000 0.302 23 P C -0.520 176.726 177.300 -0.090 0.000 1.307 23 P CA -0.513 62.497 63.100 -0.150 0.000 0.754 23 P CB 1.143 32.751 31.700 -0.153 0.000 1.298 24 K N -0.928 119.410 120.400 -0.104 0.000 2.127 24 K HA 0.453 4.774 4.320 0.000 0.000 0.240 24 K C 0.028 176.557 176.600 -0.120 0.000 1.024 24 K CA -0.048 56.080 56.287 -0.265 0.000 0.918 24 K CB -0.061 32.323 32.500 -0.194 0.000 1.108 24 K HN 0.687 nan 8.250 nan 0.000 0.485 25 Y N -3.219 117.106 120.300 0.041 0.000 2.774 25 Y HA 0.329 4.879 4.550 0.000 0.000 0.346 25 Y C 0.084 176.027 175.900 0.071 0.000 1.222 25 Y CA -1.065 57.078 58.100 0.072 0.000 1.088 25 Y CB 0.160 38.702 38.460 0.136 0.000 1.354 25 Y HN 0.335 nan 8.280 nan 0.000 0.455 26 N N 0.476 119.366 118.700 0.316 0.000 2.409 26 N HA 0.108 4.848 4.740 0.000 0.000 0.174 26 N C -0.392 175.271 175.510 0.254 0.000 1.037 26 N CA 0.614 53.789 53.050 0.207 0.000 0.898 26 N CB 0.432 38.995 38.487 0.127 0.000 1.010 26 N HN 0.663 nan 8.380 nan 0.000 0.445 27 R N -0.296 120.380 120.500 0.293 0.000 2.536 27 R HA 0.168 4.508 4.340 0.000 0.000 0.269 27 R C -1.921 174.363 176.300 -0.027 0.000 1.113 27 R CA -0.518 55.681 56.100 0.165 0.000 0.948 27 R CB 0.787 31.129 30.300 0.070 0.000 1.237 27 R HN -0.124 nan 8.270 nan 0.000 0.441 28 F N 5.039 124.804 119.950 -0.309 0.000 2.411 28 F HA 0.402 4.929 4.527 0.000 0.000 0.355 28 F C -0.685 174.937 175.800 -0.298 0.000 1.117 28 F CA -0.315 57.356 58.000 -0.548 0.000 1.139 28 F CB 1.182 39.830 39.000 -0.588 0.000 1.120 28 F HN 0.136 nan 8.300 nan 0.000 0.493 29 V N 5.817 125.428 119.914 -0.506 0.000 2.311 29 V HA 0.131 4.251 4.120 0.000 0.000 0.275 29 V C -0.551 175.375 176.094 -0.281 0.000 1.022 29 V CA -0.675 61.458 62.300 -0.278 0.000 0.830 29 V CB 1.057 32.723 31.823 -0.262 0.000 1.012 29 V HN 0.581 nan 8.190 nan 0.000 0.452 30 D N 4.231 124.647 120.400 0.027 0.000 2.522 30 D HA 0.166 4.806 4.640 0.000 0.000 0.218 30 D C 0.919 177.221 176.300 0.003 0.000 1.149 30 D CA -0.350 53.738 54.000 0.147 0.000 0.981 30 D CB 1.134 42.099 40.800 0.276 0.000 1.041 30 D HN 0.319 nan 8.370 nan 0.000 0.518 31 L N 2.565 123.741 121.223 -0.080 0.000 2.129 31 L HA -0.049 4.292 4.340 0.000 0.000 0.212 31 L C 0.486 177.072 176.870 -0.473 0.000 1.087 31 L CA 1.492 56.184 54.840 -0.247 0.000 0.757 31 L CB -0.245 41.675 42.059 -0.232 0.000 0.896 31 L HN 0.284 nan 8.230 nan 0.000 0.434 32 F N -1.856 117.992 119.950 -0.170 0.000 2.584 32 F HA 0.217 4.744 4.527 0.000 0.000 0.328 32 F C 1.531 177.237 175.800 -0.157 0.000 1.407 32 F CA -0.839 57.038 58.000 -0.205 0.000 1.145 32 F CB -0.772 38.026 39.000 -0.337 0.000 1.440 32 F HN 0.051 nan 8.300 nan 0.000 0.580 33 C N -0.931 118.388 119.300 0.032 0.000 2.403 33 C HA 0.200 4.660 4.460 0.000 0.000 0.279 33 C C 2.236 177.184 174.990 -0.071 0.000 1.269 33 C CA 0.538 59.577 59.018 0.034 0.000 1.774 33 C CB -1.220 26.560 27.740 0.066 0.000 1.993 33 C HN 0.970 nan 8.230 nan 0.000 0.496 34 G N 1.127 109.829 108.800 -0.164 0.000 2.665 34 G HA2 -0.195 3.765 3.960 0.000 0.000 0.326 34 G HA3 -0.195 3.765 3.960 0.000 0.000 0.326 34 G C 1.063 175.496 174.900 -0.778 0.000 1.231 34 G CA 0.934 45.683 45.100 -0.585 0.000 0.992 34 G HN 1.464 nan 8.290 nan 0.000 0.549 35 G N -0.521 107.655 108.800 -1.041 0.000 2.920 35 G HA2 0.438 4.398 3.960 0.000 0.000 0.208 35 G HA3 0.438 4.398 3.960 0.000 0.000 0.208 35 G C 1.023 175.852 174.900 -0.118 0.000 1.159 35 G CA 0.949 45.783 45.100 -0.445 0.000 0.784 35 G HN 1.701 nan 8.290 nan 0.000 0.535 36 L N 0.145 121.294 121.223 -0.124 0.000 4.496 36 L HA -0.282 4.058 4.340 0.000 0.000 0.419 36 L C 2.352 179.213 176.870 -0.014 0.000 1.139 36 L CA 0.395 55.191 54.840 -0.072 0.000 0.975 36 L CB -2.481 39.495 42.059 -0.138 0.000 2.099 36 L HN 0.430 nan 8.230 nan 0.000 0.818 37 S N -1.805 113.902 115.700 0.012 0.000 2.442 37 S HA -0.052 4.418 4.470 0.000 0.000 0.236 37 S C 1.442 176.047 174.600 0.008 0.000 1.007 37 S CA 1.171 59.392 58.200 0.034 0.000 0.965 37 S CB 0.063 63.291 63.200 0.048 0.000 0.773 37 S HN 0.353 nan 8.310 nan 0.000 0.504 38 V N 1.181 121.095 119.914 -0.001 0.000 2.436 38 V HA -0.008 4.113 4.120 0.000 0.000 0.240 38 V C 2.785 178.778 176.094 -0.168 0.000 1.040 38 V CA 1.509 63.779 62.300 -0.050 0.000 1.052 38 V CB -1.110 30.732 31.823 0.032 0.000 0.707 38 V HN 0.478 nan 8.190 nan 0.000 0.469 39 S N 0.690 116.305 115.700 -0.142 0.000 2.365 39 S HA -0.180 4.290 4.470 0.000 0.000 0.225 39 S C 1.875 176.323 174.600 -0.253 0.000 1.039 39 S CA 1.751 59.808 58.200 -0.238 0.000 1.033 39 S CB -0.472 62.629 63.200 -0.165 0.000 0.887 39 S HN 0.440 nan 8.310 nan 0.000 0.447 40 L N 1.289 122.410 121.223 -0.169 0.000 2.362 40 L HA -0.010 4.330 4.340 0.000 0.000 0.219 40 L C 1.015 177.794 176.870 -0.150 0.000 1.134 40 L CA 0.701 55.432 54.840 -0.182 0.000 0.807 40 L CB -0.381 41.614 42.059 -0.106 0.000 0.927 40 L HN 0.296 nan 8.230 nan 0.000 0.447 41 N N -0.371 118.261 118.700 -0.113 0.000 2.235 41 N HA 0.123 4.863 4.740 0.000 0.000 0.231 41 N C -0.207 175.229 175.510 -0.123 0.000 1.177 41 N CA 0.181 53.190 53.050 -0.070 0.000 0.874 41 N CB 1.418 39.904 38.487 -0.002 0.000 1.097 41 N HN 0.117 nan 8.380 nan 0.000 0.518 42 V N -1.847 117.935 119.914 -0.220 0.000 2.960 42 V HA 0.543 4.663 4.120 0.000 0.000 0.315 42 V C -0.010 176.013 176.094 -0.118 0.000 1.087 42 V CA -1.225 60.953 62.300 -0.202 0.000 0.982 42 V CB 1.722 33.215 31.823 -0.551 0.000 1.039 42 V HN -0.094 nan 8.190 nan 0.000 0.437 43 N N 1.895 120.616 118.700 0.034 0.000 2.458 43 N HA 0.334 5.074 4.740 0.000 0.000 0.258 43 N C 0.362 175.965 175.510 0.155 0.000 1.219 43 N CA 0.808 53.891 53.050 0.054 0.000 0.902 43 N CB 1.445 39.943 38.487 0.018 0.000 1.076 43 N HN 1.137 nan 8.380 nan 0.000 0.455 44 G N 1.190 110.029 108.800 0.066 0.000 2.532 44 G HA2 0.406 4.366 3.960 0.000 0.000 0.291 44 G HA3 0.406 4.366 3.960 0.000 0.000 0.291 44 G C -2.209 172.782 174.900 0.151 0.000 1.349 44 G CA -0.727 44.424 45.100 0.085 0.000 1.038 44 G HN 0.390 nan 8.290 nan 0.000 0.518 45 P HA 0.338 nan 4.420 nan 0.000 0.272 45 P C -0.852 176.482 177.300 0.057 0.000 1.223 45 P CA -0.142 62.985 63.100 0.045 0.000 0.784 45 P CB 1.484 33.203 31.700 0.032 0.000 0.923 46 V N 2.236 122.130 119.914 -0.033 0.000 2.823 46 V HA 0.346 4.466 4.120 0.000 0.000 0.312 46 V C -0.229 175.805 176.094 -0.100 0.000 1.072 46 V CA -0.805 61.472 62.300 -0.039 0.000 0.937 46 V CB 1.964 33.707 31.823 -0.134 0.000 1.013 46 V HN 0.428 nan 8.190 nan 0.000 0.430 47 L N 3.640 124.828 121.223 -0.059 0.000 2.318 47 L HA 0.852 5.192 4.340 0.000 0.000 0.277 47 L C 0.115 176.926 176.870 -0.099 0.000 1.008 47 L CA -0.500 54.280 54.840 -0.101 0.000 0.846 47 L CB 0.835 42.855 42.059 -0.065 0.000 1.220 47 L HN 0.785 nan 8.230 nan 0.000 0.423 48 A N 4.461 127.165 122.820 -0.193 0.000 2.260 48 A HA 0.634 4.954 4.320 0.000 0.000 0.312 48 A C -0.423 177.169 177.584 0.013 0.000 1.321 48 A CA -0.435 51.535 52.037 -0.112 0.000 0.928 48 A CB -0.079 18.771 19.000 -0.249 0.000 1.158 48 A HN 0.805 nan 8.150 nan 0.000 0.542 49 N N 1.803 120.501 118.700 -0.003 0.000 2.272 49 N HA 0.564 5.304 4.740 0.000 0.000 0.305 49 N C -1.686 173.784 175.510 -0.066 0.000 1.103 49 N CA -0.419 52.617 53.050 -0.022 0.000 0.791 49 N CB 1.814 40.245 38.487 -0.093 0.000 1.356 49 N HN 0.580 nan 8.380 nan 0.000 0.486 50 D N 2.631 122.993 120.400 -0.064 0.000 2.717 50 D HA 0.158 4.798 4.640 0.000 0.000 0.223 50 D C 0.187 176.408 176.300 -0.133 0.000 1.240 50 D CA -0.462 53.467 54.000 -0.118 0.000 0.801 50 D CB 1.781 42.552 40.800 -0.049 0.000 1.556 50 D HN 0.591 nan 8.370 nan 0.000 0.462 51 I N 1.284 121.731 120.570 -0.205 0.000 2.676 51 I HA -0.079 4.091 4.170 0.000 0.000 0.259 51 I C 0.576 176.577 176.117 -0.193 0.000 1.194 51 I CA 0.809 61.990 61.300 -0.198 0.000 1.473 51 I CB 0.152 37.993 38.000 -0.264 0.000 1.096 51 I HN 0.250 nan 8.210 nan 0.000 0.443 52 Q N 1.745 121.416 119.800 -0.215 0.000 2.452 52 Q HA -0.046 4.294 4.340 0.000 0.000 0.230 52 Q C 0.886 176.851 176.000 -0.057 0.000 1.180 52 Q CA -0.017 55.712 55.803 -0.124 0.000 0.914 52 Q CB 0.773 29.456 28.738 -0.092 0.000 1.408 52 Q HN 0.389 nan 8.270 nan 0.000 0.520 53 E N 3.235 123.423 120.200 -0.021 0.000 2.097 53 E HA -0.208 4.142 4.350 0.000 0.000 0.196 53 E C -0.941 175.642 176.600 -0.028 0.000 1.000 53 E CA 1.202 57.594 56.400 -0.013 0.000 0.804 53 E CB -0.165 29.543 29.700 0.014 0.000 0.740 53 E HN 0.457 nan 8.360 nan 0.000 0.454 54 P HA -0.169 nan 4.420 nan 0.000 0.215 54 P C 1.242 178.475 177.300 -0.110 0.000 1.157 54 P CA 1.383 64.489 63.100 0.011 0.000 0.874 54 P CB -0.043 31.713 31.700 0.093 0.000 0.790 55 I N -1.550 118.918 120.570 -0.170 0.000 2.286 55 I HA -0.177 3.993 4.170 0.000 0.000 0.245 55 I C 2.098 177.828 176.117 -0.645 0.000 1.104 55 I CA 1.051 62.108 61.300 -0.404 0.000 1.397 55 I CB -0.617 37.205 38.000 -0.298 0.000 1.072 55 I HN -0.120 nan 8.210 nan 0.000 0.417 56 I N 0.822 121.189 120.570 -0.339 0.000 2.226 56 I HA -0.236 3.934 4.170 0.000 0.000 0.245 56 I C 2.582 178.548 176.117 -0.252 0.000 1.100 56 I CA 1.587 62.759 61.300 -0.213 0.000 1.374 56 I CB -1.204 36.791 38.000 -0.007 0.000 1.057 56 I HN 0.292 nan 8.210 nan 0.000 0.413 57 E N -0.023 120.068 120.200 -0.182 0.000 2.150 57 E HA -0.219 4.131 4.350 0.000 0.000 0.193 57 E C 2.137 178.624 176.600 -0.188 0.000 0.985 57 E CA 0.819 57.139 56.400 -0.133 0.000 0.814 57 E CB -0.285 29.377 29.700 -0.063 0.000 0.752 57 E HN 0.488 nan 8.360 nan 0.000 0.466 58 M N -0.446 118.984 119.600 -0.284 0.000 2.117 58 M HA -0.195 4.285 4.480 0.000 0.000 0.262 58 M C 1.921 178.013 176.300 -0.345 0.000 1.065 58 M CA 1.523 56.639 55.300 -0.307 0.000 1.114 58 M CB -0.178 32.191 32.600 -0.386 0.000 1.361 58 M HN 0.112 nan 8.290 nan 0.000 0.408 59 Y N 0.298 120.333 120.300 -0.442 0.000 2.145 59 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 59 Y C 2.434 178.022 175.900 -0.521 0.000 1.145 59 Y CA 1.134 58.839 58.100 -0.657 0.000 1.148 59 Y CB -0.313 37.568 38.460 -0.966 0.000 0.981 59 Y HN 0.221 nan 8.280 nan 0.000 0.507 60 K N -0.098 120.112 120.400 -0.317 0.000 2.103 60 K HA -0.245 4.075 4.320 0.000 0.000 0.207 60 K C 2.130 178.707 176.600 -0.039 0.000 1.048 60 K CA 1.609 57.818 56.287 -0.129 0.000 0.930 60 K CB -0.193 32.269 32.500 -0.063 0.000 0.716 60 K HN 0.062 nan 8.250 nan 0.000 0.444 61 R N 1.254 121.707 120.500 -0.078 0.000 2.090 61 R HA -0.044 4.296 4.340 0.000 0.000 0.228 61 R C 1.970 178.247 176.300 -0.039 0.000 1.110 61 R CA 0.932 57.006 56.100 -0.044 0.000 0.973 61 R CB -0.714 29.552 30.300 -0.058 0.000 0.869 61 R HN 0.045 nan 8.270 nan 0.000 0.440 62 L N 0.732 121.876 121.223 -0.132 0.000 2.081 62 L HA -0.095 4.245 4.340 0.000 0.000 0.212 62 L C 1.998 178.934 176.870 0.110 0.000 1.080 62 L CA 1.633 56.370 54.840 -0.172 0.000 0.754 62 L CB -0.448 41.232 42.059 -0.631 0.000 0.893 62 L HN 0.293 nan 8.230 nan 0.000 0.433 63 I N -0.253 120.454 120.570 0.227 0.000 2.315 63 I HA -0.305 3.865 4.170 0.000 0.000 0.251 63 I C 0.798 177.003 176.117 0.147 0.000 1.125 63 I CA 1.162 62.610 61.300 0.247 0.000 1.392 63 I CB -0.379 37.734 38.000 0.189 0.000 1.065 63 I HN 0.385 nan 8.210 nan 0.000 0.424 64 N N 0.621 119.389 118.700 0.114 0.000 2.380 64 N HA 0.233 4.973 4.740 0.000 0.000 0.255 64 N C -0.722 174.856 175.510 0.114 0.000 1.158 64 N CA 0.187 53.297 53.050 0.099 0.000 0.878 64 N CB 1.429 39.958 38.487 0.070 0.000 1.138 64 N HN 0.037 nan 8.380 nan 0.000 0.509 65 V N 0.527 120.542 119.914 0.168 0.000 2.789 65 V HA 0.422 4.542 4.120 0.000 0.000 0.311 65 V C 0.069 176.379 176.094 0.360 0.000 1.073 65 V CA -0.854 61.570 62.300 0.206 0.000 0.921 65 V CB 2.158 34.082 31.823 0.168 0.000 1.009 65 V HN 0.260 nan 8.190 nan 0.000 0.426 66 S N 2.828 118.699 115.700 0.285 0.000 2.638 66 S HA 0.379 4.849 4.470 0.000 0.000 0.298 66 S C 0.612 175.325 174.600 0.188 0.000 1.111 66 S CA -0.635 57.776 58.200 0.352 0.000 1.027 66 S CB 1.536 64.872 63.200 0.226 0.000 1.064 66 S HN 0.906 nan 8.310 nan 0.000 0.525 67 W N 1.350 122.549 121.300 -0.167 0.000 2.342 67 W HA -0.154 4.506 4.660 0.000 0.000 0.297 67 W C 0.505 176.934 176.519 -0.151 0.000 1.213 67 W CA 1.634 58.725 57.345 -0.422 0.000 1.251 67 W CB -0.199 29.036 29.460 -0.375 0.000 1.136 67 W HN 0.771 nan 8.180 nan 0.000 0.526 68 D N 0.302 120.714 120.400 0.020 0.000 2.218 68 D HA -0.174 4.466 4.640 0.000 0.000 0.204 68 D C 1.456 177.701 176.300 -0.092 0.000 0.976 68 D CA 1.364 55.337 54.000 -0.046 0.000 0.853 68 D CB -0.465 40.357 40.800 0.038 0.000 0.939 68 D HN 0.252 nan 8.370 nan 0.000 0.481 69 D N 0.313 120.678 120.400 -0.058 0.000 2.149 69 D HA -0.079 4.561 4.640 0.000 0.000 0.201 69 D C 2.334 178.571 176.300 -0.104 0.000 0.972 69 D CA 0.347 54.324 54.000 -0.039 0.000 0.835 69 D CB -0.049 40.764 40.800 0.023 0.000 0.966 69 D HN 0.093 nan 8.370 nan 0.000 0.476 70 V N 1.496 121.269 119.914 -0.235 0.000 2.343 70 V HA -0.196 3.924 4.120 0.000 0.000 0.247 70 V C 2.609 178.486 176.094 -0.361 0.000 1.051 70 V CA 1.088 63.191 62.300 -0.328 0.000 1.036 70 V CB -0.426 30.967 31.823 -0.716 0.000 0.654 70 V HN 0.197 nan 8.190 nan 0.000 0.451 71 L N 0.136 121.091 121.223 -0.447 0.000 2.156 71 L HA -0.132 4.209 4.340 0.000 0.000 0.208 71 L C 2.963 179.753 176.870 -0.132 0.000 1.095 71 L CA 1.712 56.373 54.840 -0.298 0.000 0.770 71 L CB -1.019 40.874 42.059 -0.276 0.000 0.914 71 L HN 0.435 nan 8.230 nan 0.000 0.439 72 K N 0.315 120.657 120.400 -0.098 0.000 2.026 72 K HA -0.107 4.213 4.320 0.000 0.000 0.208 72 K C 1.983 178.583 176.600 0.000 0.000 1.048 72 K CA 1.881 58.145 56.287 -0.037 0.000 0.929 72 K CB -1.372 31.116 32.500 -0.022 0.000 0.713 72 K HN 0.141 nan 8.250 nan 0.000 0.439 73 V N 1.191 121.114 119.914 0.015 0.000 2.407 73 V HA -0.194 3.926 4.120 0.000 0.000 0.248 73 V C 2.454 178.631 176.094 0.139 0.000 1.055 73 V CA 1.728 64.093 62.300 0.107 0.000 1.049 73 V CB -0.409 31.459 31.823 0.076 0.000 0.662 73 V HN 0.526 nan 8.190 nan 0.000 0.455 74 I N 0.319 120.912 120.570 0.037 0.000 2.394 74 I HA -0.220 3.950 4.170 0.000 0.000 0.251 74 I C 2.824 178.969 176.117 0.046 0.000 1.136 74 I CA 1.749 63.073 61.300 0.039 0.000 1.425 74 I CB -0.537 37.465 38.000 0.003 0.000 1.079 74 I HN 0.392 nan 8.210 nan 0.000 0.425 75 K N 0.556 120.968 120.400 0.019 0.000 2.007 75 K HA -0.200 4.120 4.320 0.000 0.000 0.206 75 K C 1.957 178.557 176.600 -0.000 0.000 1.047 75 K CA 1.461 57.751 56.287 0.005 0.000 0.937 75 K CB -1.141 nan 32.500 nan 0.000 0.718 75 K HN 0.474 nan 8.250 nan 0.000 0.438 76 Q N -1.495 118.304 119.800 -0.002 0.000 2.173 76 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 76 Q C 1.652 177.537 176.000 -0.192 0.000 0.989 76 Q CA 2.339 58.090 55.803 -0.086 0.000 0.872 76 Q CB -0.259 28.433 28.738 -0.077 0.000 0.909 76 Q HN 0.773 nan 8.270 nan 0.000 0.420 77 Y N -0.093 120.172 120.300 -0.059 0.000 2.478 77 Y HA 0.221 4.771 4.550 0.000 0.000 0.261 77 Y C -0.032 175.824 175.900 -0.073 0.000 1.127 77 Y CA 0.237 58.294 58.100 -0.072 0.000 1.288 77 Y CB 0.684 39.087 38.460 -0.096 0.000 1.084 77 Y HN -0.010 nan 8.280 nan 0.000 0.530 78 K N 0.890 121.326 120.400 0.059 0.000 3.619 78 K HA -0.195 4.125 4.320 0.000 0.000 0.275 78 K C -0.927 175.684 176.600 0.018 0.000 0.993 78 K CA 0.148 56.448 56.287 0.022 0.000 0.787 78 K CB -2.138 30.361 32.500 -0.002 0.000 1.431 78 K HN 0.288 nan 8.250 nan 0.000 0.451 79 L N 0.704 121.930 121.223 0.005 0.000 2.399 79 L HA 0.542 4.882 4.340 0.000 0.000 0.265 79 L C 0.938 177.842 176.870 0.056 0.000 1.089 79 L CA -0.242 54.566 54.840 -0.053 0.000 0.802 79 L CB 1.609 43.479 42.059 -0.316 0.000 1.180 79 L HN 0.624 nan 8.230 nan 0.000 0.454 80 S N -0.664 115.115 115.700 0.132 0.000 2.656 80 S HA 0.183 4.653 4.470 0.000 0.000 0.265 80 S C -0.184 174.591 174.600 0.291 0.000 1.132 80 S CA -0.734 57.575 58.200 0.181 0.000 0.819 80 S CB 1.202 64.467 63.200 0.109 0.000 1.119 80 S HN 0.694 nan 8.310 nan 0.000 0.476 81 K N -0.402 120.128 120.400 0.216 0.000 2.555 81 K HA 0.067 4.387 4.320 0.000 0.000 0.193 81 K C 0.938 177.719 176.600 0.301 0.000 1.032 81 K CA 1.375 57.787 56.287 0.209 0.000 1.004 81 K CB -0.635 31.909 32.500 0.072 0.000 0.804 81 K HN 0.749 nan 8.250 nan 0.000 0.496 82 T N -2.586 112.145 114.554 0.295 0.000 3.144 82 T HA 0.060 4.410 4.350 0.000 0.000 0.290 82 T C 0.497 175.276 174.700 0.132 0.000 0.966 82 T CA -0.298 61.958 62.100 0.259 0.000 0.907 82 T CB 0.275 69.223 68.868 0.134 0.000 1.152 82 T HN 0.157 nan 8.240 nan 0.000 0.532 83 S N 1.276 117.009 115.700 0.056 0.000 4.120 83 S HA 0.331 4.801 4.470 0.000 0.000 0.196 83 S C 1.182 175.486 174.600 -0.493 0.000 1.447 83 S CA -0.760 57.361 58.200 -0.132 0.000 0.939 83 S CB 0.640 63.805 63.200 -0.058 0.000 1.496 83 S HN 0.440 nan 8.310 nan 0.000 0.460 84 K N 1.648 121.686 120.400 -0.602 0.000 2.057 84 K HA -0.177 4.143 4.320 0.000 0.000 0.207 84 K C 2.346 178.764 176.600 -0.303 0.000 1.049 84 K CA 1.707 57.512 56.287 -0.804 0.000 0.931 84 K CB -0.487 31.822 32.500 -0.318 0.000 0.714 84 K HN 0.710 nan 8.250 nan 0.000 0.440 85 E N 1.213 121.320 120.200 -0.155 0.000 2.150 85 E HA -0.158 4.192 4.350 0.000 0.000 0.193 85 E C 1.732 178.301 176.600 -0.051 0.000 0.985 85 E CA 1.201 57.563 56.400 -0.063 0.000 0.814 85 E CB -0.381 29.296 29.700 -0.039 0.000 0.752 85 E HN 0.347 nan 8.360 nan 0.000 0.466 86 E N -0.861 119.297 120.200 -0.070 0.000 2.208 86 E HA -0.009 4.341 4.350 0.000 0.000 0.193 86 E C 1.828 178.408 176.600 -0.034 0.000 0.988 86 E CA 0.634 57.022 56.400 -0.019 0.000 0.828 86 E CB -0.328 29.365 29.700 -0.010 0.000 0.763 86 E HN 0.643 nan 8.360 nan 0.000 0.478 87 F N 1.434 121.222 119.950 -0.269 0.000 2.084 87 F HA -0.130 4.397 4.527 0.000 0.000 0.296 87 F C 2.053 177.785 175.800 -0.113 0.000 1.111 87 F CA 1.153 59.011 58.000 -0.235 0.000 1.224 87 F CB -0.378 38.406 39.000 -0.360 0.000 0.991 87 F HN -0.096 nan 8.300 nan 0.000 0.471 88 L N 0.258 121.417 121.223 -0.107 0.000 2.127 88 L HA -0.230 4.110 4.340 0.000 0.000 0.211 88 L C 2.448 179.225 176.870 -0.155 0.000 1.089 88 L CA 1.643 56.394 54.840 -0.149 0.000 0.757 88 L CB -0.725 41.341 42.059 0.012 0.000 0.899 88 L HN 0.155 nan 8.230 nan 0.000 0.434 89 K N 0.707 121.054 120.400 -0.089 0.000 2.031 89 K HA -0.175 4.145 4.320 0.000 0.000 0.205 89 K C 1.923 178.501 176.600 -0.037 0.000 1.049 89 K CA 1.308 57.588 56.287 -0.012 0.000 0.939 89 K CB -0.484 32.062 32.500 0.075 0.000 0.717 89 K HN 0.057 nan 8.250 nan 0.000 0.438 90 L N 1.190 122.300 121.223 -0.187 0.000 2.046 90 L HA -0.040 4.300 4.340 0.000 0.000 0.208 90 L C 2.356 179.009 176.870 -0.362 0.000 1.077 90 L CA 1.798 56.353 54.840 -0.474 0.000 0.747 90 L CB -0.590 41.031 42.059 -0.729 0.000 0.896 90 L HN 0.245 nan 8.230 nan 0.000 0.432 91 R N -0.474 119.770 120.500 -0.428 0.000 2.081 91 R HA -0.177 4.163 4.340 0.000 0.000 0.235 91 R C 2.168 178.406 176.300 -0.104 0.000 1.131 91 R CA 1.852 57.755 56.100 -0.329 0.000 0.960 91 R CB -0.191 29.854 30.300 -0.424 0.000 0.856 91 R HN 0.533 nan 8.270 nan 0.000 0.436 92 E N -0.012 120.130 120.200 -0.097 0.000 2.077 92 E HA -0.182 4.168 4.350 0.000 0.000 0.193 92 E C 1.559 178.139 176.600 -0.033 0.000 0.989 92 E CA 1.323 57.698 56.400 -0.041 0.000 0.800 92 E CB -0.015 29.668 29.700 -0.028 0.000 0.746 92 E HN 0.399 nan 8.360 nan 0.000 0.452 93 D N 0.003 120.391 120.400 -0.021 0.000 2.117 93 D HA -0.163 4.477 4.640 0.000 0.000 0.198 93 D C 1.733 178.012 176.300 -0.035 0.000 0.982 93 D CA 0.867 54.868 54.000 0.002 0.000 0.828 93 D CB -0.340 40.512 40.800 0.087 0.000 0.967 93 D HN 0.203 nan 8.370 nan 0.000 0.464 94 Y N 2.128 122.345 120.300 -0.139 0.000 2.145 94 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 94 Y C 1.802 177.652 175.900 -0.083 0.000 1.145 94 Y CA 1.509 59.526 58.100 -0.138 0.000 1.148 94 Y CB -0.358 37.964 38.460 -0.230 0.000 0.981 94 Y HN -0.128 nan 8.280 nan 0.000 0.507 95 N N 0.748 119.322 118.700 -0.211 0.000 2.205 95 N HA -0.194 4.546 4.740 0.000 0.000 0.186 95 N C 1.784 177.144 175.510 -0.250 0.000 1.015 95 N CA 1.683 54.591 53.050 -0.237 0.000 0.862 95 N CB -0.353 38.113 38.487 -0.034 0.000 0.986 95 N HN 0.521 nan 8.380 nan 0.000 0.429 96 K N 0.222 120.511 120.400 -0.185 0.000 2.166 96 K HA -0.009 4.311 4.320 0.000 0.000 0.201 96 K C 1.771 178.276 176.600 -0.159 0.000 1.052 96 K CA 1.322 57.527 56.287 -0.137 0.000 0.969 96 K CB 0.064 32.517 32.500 -0.078 0.000 0.761 96 K HN 0.261 nan 8.250 nan 0.000 0.459 97 T N -1.951 112.491 114.554 -0.187 0.000 3.044 97 T HA 0.116 4.466 4.350 0.000 0.000 0.255 97 T C 0.526 175.090 174.700 -0.227 0.000 1.073 97 T CA -0.235 61.771 62.100 -0.155 0.000 1.125 97 T CB 0.160 68.977 68.868 -0.086 0.000 0.908 97 T HN 0.145 nan 8.240 nan 0.000 0.480 98 R N 1.742 121.957 120.500 -0.476 0.000 3.770 98 R HA -0.118 4.222 4.340 0.000 0.000 0.305 98 R C -0.457 175.747 176.300 -0.159 0.000 1.184 98 R CA 0.819 56.562 56.100 -0.594 0.000 0.823 98 R CB -2.910 27.198 30.300 -0.319 0.000 1.285 98 R HN 0.747 nan 8.270 nan 0.000 0.499 99 D N 1.030 121.404 120.400 -0.045 0.000 2.358 99 D HA 0.102 4.742 4.640 0.000 0.000 0.258 99 D C -1.309 175.103 176.300 0.186 0.000 1.223 99 D CA -1.758 52.284 54.000 0.069 0.000 0.886 99 D CB 1.086 41.915 40.800 0.049 0.000 1.120 99 D HN -0.024 nan 8.370 nan 0.000 0.482 100 P HA -0.174 nan 4.420 nan 0.000 0.216 100 P C 1.502 178.814 177.300 0.019 0.000 1.150 100 P CA 0.437 63.572 63.100 0.060 0.000 0.843 100 P CB 0.185 31.879 31.700 -0.009 0.000 0.787 101 L N -1.007 120.238 121.223 0.036 0.000 2.093 101 L HA -0.106 4.234 4.340 0.000 0.000 0.208 101 L C 2.054 178.953 176.870 0.048 0.000 1.085 101 L CA 1.701 56.574 54.840 0.055 0.000 0.755 101 L CB -1.342 40.749 42.059 0.054 0.000 0.904 101 L HN -0.103 nan 8.230 nan 0.000 0.435 102 L N -1.319 119.920 121.223 0.027 0.000 2.141 102 L HA -0.177 4.163 4.340 0.000 0.000 0.209 102 L C 2.453 179.197 176.870 -0.210 0.000 1.094 102 L CA 0.823 55.632 54.840 -0.052 0.000 0.763 102 L CB -0.710 41.364 42.059 0.025 0.000 0.908 102 L HN 0.360 nan 8.230 nan 0.000 0.437 103 L N -0.803 120.245 121.223 -0.292 0.000 2.027 103 L HA -0.254 4.086 4.340 0.000 0.000 0.206 103 L C 2.524 179.171 176.870 -0.371 0.000 1.074 103 L CA 1.776 56.219 54.840 -0.662 0.000 0.745 103 L CB -0.831 40.804 42.059 -0.707 0.000 0.898 103 L HN 0.127 nan 8.230 nan 0.000 0.433 104 Y N -0.338 119.771 120.300 -0.319 0.000 2.114 104 Y HA -0.259 4.292 4.550 0.000 0.000 0.282 104 Y C 2.349 178.146 175.900 -0.171 0.000 1.165 104 Y CA 2.319 60.249 58.100 -0.283 0.000 1.148 104 Y CB -0.624 37.734 38.460 -0.170 0.000 0.972 104 Y HN 0.058 nan 8.280 nan 0.000 0.504 105 V N -0.166 119.690 119.914 -0.097 0.000 2.427 105 V HA -0.248 3.872 4.120 0.000 0.000 0.248 105 V C 2.326 178.447 176.094 0.045 0.000 1.051 105 V CA 1.579 63.882 62.300 0.005 0.000 1.048 105 V CB -0.925 30.918 31.823 0.034 0.000 0.666 105 V HN 0.450 nan 8.190 nan 0.000 0.456 106 L N 0.808 121.943 121.223 -0.148 0.000 2.046 106 L HA -0.196 4.144 4.340 0.000 0.000 0.208 106 L C 2.683 179.533 176.870 -0.033 0.000 1.077 106 L CA 2.316 57.052 54.840 -0.174 0.000 0.747 106 L CB -0.986 40.676 42.059 -0.662 0.000 0.896 106 L HN 0.657 nan 8.230 nan 0.000 0.432 107 H N -1.320 117.560 119.070 -0.315 0.000 2.489 107 H HA -0.189 4.367 4.556 0.000 0.000 0.293 107 H C 1.899 177.167 175.328 -0.101 0.000 1.066 107 H CA 1.690 57.665 56.048 -0.121 0.000 1.305 107 H CB -0.975 28.667 29.762 -0.200 0.000 1.386 107 H HN 0.496 nan 8.280 nan 0.000 0.551 108 F N 0.873 120.478 119.950 -0.575 0.000 2.365 108 F HA -0.081 4.446 4.527 0.000 0.000 0.300 108 F C 1.697 177.152 175.800 -0.576 0.000 1.090 108 F CA 0.922 58.498 58.000 -0.706 0.000 1.408 108 F CB 0.008 38.599 39.000 -0.682 0.000 1.060 108 F HN 0.350 nan 8.300 nan 0.000 0.534 109 H N -1.274 117.881 119.070 0.141 0.000 2.551 109 H HA 0.221 4.777 4.556 0.000 0.000 0.271 109 H C 1.272 176.596 175.328 -0.007 0.000 0.984 109 H CA 0.109 56.250 56.048 0.154 0.000 1.164 109 H CB -0.077 29.936 29.762 0.417 0.000 1.437 109 H HN 0.081 nan 8.280 nan 0.000 0.550 110 G N -0.286 108.636 108.800 0.204 0.000 2.477 110 G HA2 0.227 4.187 3.960 0.000 0.000 0.304 110 G HA3 0.227 4.187 3.960 0.000 0.000 0.304 110 G C -0.782 174.134 174.900 0.027 0.000 1.175 110 G CA -0.772 44.437 45.100 0.182 0.000 0.907 110 G HN 0.248 nan 8.290 nan 0.000 0.509 111 F N 1.358 121.256 119.950 -0.088 0.000 2.549 111 F HA 0.110 4.637 4.527 0.000 0.000 0.400 111 F C 1.364 177.128 175.800 -0.059 0.000 1.011 111 F CA 0.843 58.781 58.000 -0.104 0.000 1.148 111 F CB -0.038 38.913 39.000 -0.082 0.000 0.993 111 F HN 0.562 nan 8.300 nan 0.000 0.540 112 S N 3.347 118.546 115.700 -0.836 0.000 3.473 112 S HA -0.359 4.111 4.470 0.000 0.000 0.339 112 S C 0.426 174.857 174.600 -0.281 0.000 1.148 112 S CA 1.146 58.950 58.200 -0.660 0.000 0.969 112 S CB -2.116 60.526 63.200 -0.931 0.000 0.936 112 S HN 1.026 nan 8.310 nan 0.000 0.530 113 N N -1.593 117.005 118.700 -0.171 0.000 2.708 113 N HA -0.234 4.507 4.740 0.000 0.000 0.251 113 N C -0.004 175.559 175.510 0.087 0.000 1.123 113 N CA 1.455 54.468 53.050 -0.062 0.000 0.739 113 N CB -1.082 37.349 38.487 -0.093 0.000 1.113 113 N HN 0.828 nan 8.380 nan 0.000 0.561 114 M N 0.905 120.532 119.600 0.045 0.000 2.238 114 M HA 0.200 4.680 4.480 0.000 0.000 0.347 114 M C -0.412 175.945 176.300 0.095 0.000 1.173 114 M CA 0.236 55.566 55.300 0.050 0.000 1.147 114 M CB 0.427 33.049 32.600 0.037 0.000 1.547 114 M HN 0.097 nan 8.290 nan 0.000 0.455 115 I N 5.668 126.278 120.570 0.067 0.000 2.371 115 I HA 0.330 4.500 4.170 0.000 0.000 0.282 115 I C -0.302 175.785 176.117 -0.050 0.000 1.031 115 I CA -0.342 61.012 61.300 0.090 0.000 1.180 115 I CB 0.822 38.914 38.000 0.153 0.000 1.336 115 I HN 0.674 nan 8.210 nan 0.000 0.467 116 R N 7.109 127.450 120.500 -0.265 0.000 2.275 116 R HA 0.492 4.832 4.340 0.000 0.000 0.326 116 R C -1.033 175.175 176.300 -0.154 0.000 0.973 116 R CA -0.645 55.349 56.100 -0.175 0.000 0.854 116 R CB 0.814 30.995 30.300 -0.197 0.000 1.156 116 R HN 0.427 nan 8.270 nan 0.000 0.487 117 I N 5.154 125.734 120.570 0.016 0.000 2.321 117 I HA 0.143 4.314 4.170 0.000 0.000 0.291 117 I C 0.323 176.466 176.117 0.045 0.000 0.998 117 I CA -0.888 60.457 61.300 0.075 0.000 1.227 117 I CB 0.570 38.666 38.000 0.160 0.000 1.368 117 I HN 0.706 nan 8.210 nan 0.000 0.466 118 N N 6.223 124.913 118.700 -0.018 0.000 2.374 118 N HA -0.013 4.727 4.740 0.000 0.000 0.284 118 N C 1.005 176.473 175.510 -0.070 0.000 1.280 118 N CA -0.098 52.916 53.050 -0.059 0.000 0.963 118 N CB -0.175 38.216 38.487 -0.159 0.000 1.141 118 N HN 0.547 nan 8.380 nan 0.000 0.565 119 Y N -1.795 118.514 120.300 0.015 0.000 2.446 119 Y HA -0.028 4.522 4.550 0.000 0.000 0.287 119 Y C 1.130 177.047 175.900 0.028 0.000 1.159 119 Y CA 1.498 59.605 58.100 0.012 0.000 1.297 119 Y CB -0.477 37.982 38.460 -0.002 0.000 0.974 119 Y HN 0.700 nan 8.280 nan 0.000 0.557 120 K N -0.525 119.644 120.400 -0.385 0.000 2.469 120 K HA 0.587 4.907 4.320 0.000 0.000 0.204 120 K C 1.091 177.626 176.600 -0.108 0.000 1.047 120 K CA 0.191 56.368 56.287 -0.183 0.000 1.072 120 K CB 0.497 32.840 32.500 -0.262 0.000 0.863 120 K HN 0.256 nan 8.250 nan 0.000 0.530 121 G N 0.920 109.680 108.800 -0.067 0.000 2.175 121 G HA2 -0.231 3.730 3.960 0.000 0.000 0.244 121 G HA3 -0.231 3.730 3.960 0.000 0.000 0.244 121 G C -0.691 174.233 174.900 0.040 0.000 0.982 121 G CA -0.261 44.846 45.100 0.011 0.000 0.641 121 G HN 0.363 nan 8.290 nan 0.000 0.527 122 N N -0.184 118.506 118.700 -0.016 0.000 2.524 122 N HA 0.530 5.270 4.740 0.000 0.000 0.283 122 N C -0.365 175.246 175.510 0.170 0.000 1.142 122 N CA -0.555 52.535 53.050 0.067 0.000 0.984 122 N CB 0.796 39.270 38.487 -0.022 0.000 1.155 122 N HN 0.193 nan 8.380 nan 0.000 0.467 123 F N 1.261 121.294 119.950 0.139 0.000 2.445 123 F HA 0.182 4.709 4.527 0.000 0.000 0.359 123 F C 1.303 177.140 175.800 0.063 0.000 1.101 123 F CA -0.102 57.958 58.000 0.100 0.000 1.177 123 F CB 0.620 39.663 39.000 0.071 0.000 1.110 123 F HN 0.501 nan 8.300 nan 0.000 0.522 124 T N 0.356 114.750 114.554 -0.266 0.000 3.145 124 T HA 0.159 4.509 4.350 0.000 0.000 0.281 124 T C 0.413 175.010 174.700 -0.171 0.000 1.003 124 T CA -0.217 61.810 62.100 -0.121 0.000 0.901 124 T CB -0.665 68.166 68.868 -0.062 0.000 1.112 124 T HN 0.467 nan 8.240 nan 0.000 0.535 125 T N 5.108 119.346 114.554 -0.526 0.000 2.928 125 T HA 0.300 4.650 4.350 0.000 0.000 0.305 125 T C -2.465 172.380 174.700 0.242 0.000 1.035 125 T CA -0.441 61.543 62.100 -0.194 0.000 1.145 125 T CB 0.622 69.308 68.868 -0.303 0.000 0.963 125 T HN 0.223 nan 8.240 nan 0.000 0.545 126 P HA 0.222 nan 4.420 nan 0.000 0.274 126 P C -0.270 177.125 177.300 0.158 0.000 1.237 126 P CA -0.810 62.434 63.100 0.240 0.000 0.793 126 P CB 0.340 32.083 31.700 0.071 0.000 0.977 127 F N 1.496 121.312 119.950 -0.224 0.000 2.607 127 F HA 0.297 4.824 4.527 0.000 0.000 0.374 127 F C 1.287 176.891 175.800 -0.327 0.000 1.104 127 F CA 0.443 57.917 58.000 -0.876 0.000 1.296 127 F CB 0.116 38.731 39.000 -0.642 0.000 1.085 127 F HN 0.387 nan 8.300 nan 0.000 0.584 128 G N 3.783 112.000 108.800 -0.971 0.000 3.393 128 G HA2 0.080 4.040 3.960 0.000 0.000 0.255 128 G HA3 0.080 4.040 3.960 0.000 0.000 0.255 128 G C 0.214 174.610 174.900 -0.841 0.000 1.097 128 G CA -0.372 44.358 45.100 -0.617 0.000 0.780 128 G HN 0.761 nan 8.290 nan 0.000 0.540 129 K N -0.256 119.090 120.400 -1.757 0.000 3.156 129 K HA -0.240 4.080 4.320 0.000 0.000 0.266 129 K C 0.289 176.627 176.600 -0.437 0.000 0.966 129 K CA 1.025 56.758 56.287 -0.923 0.000 0.719 129 K CB -1.163 31.124 32.500 -0.355 0.000 1.333 129 K HN 0.816 nan 8.250 nan 0.000 0.468 130 R N -2.540 117.712 120.500 -0.413 0.000 2.733 130 R HA 0.671 5.011 4.340 0.000 0.000 0.272 130 R C -0.677 175.595 176.300 -0.046 0.000 1.029 130 R CA -0.931 55.066 56.100 -0.171 0.000 0.888 130 R CB 1.965 32.139 30.300 -0.209 0.000 1.251 130 R HN 0.021 nan 8.270 nan 0.000 0.464 131 T N -0.479 114.023 114.554 -0.086 0.000 2.618 131 T HA 0.497 4.847 4.350 0.000 0.000 0.293 131 T C -0.671 173.862 174.700 -0.277 0.000 1.093 131 T CA -0.916 61.074 62.100 -0.183 0.000 1.061 131 T CB 0.799 69.746 68.868 0.132 0.000 1.498 131 T HN 0.635 nan 8.240 nan 0.000 0.494 132 I N 2.095 122.472 120.570 -0.322 0.000 2.892 132 I HA 0.478 4.648 4.170 0.000 0.000 0.287 132 I C 0.000 176.002 176.117 -0.191 0.000 1.205 132 I CA -0.576 60.483 61.300 -0.402 0.000 1.409 132 I CB 0.067 37.833 38.000 -0.390 0.000 1.367 132 I HN 0.825 nan 8.210 nan 0.000 0.597 133 N N 2.344 120.937 118.700 -0.179 0.000 3.204 133 N HA 0.318 5.058 4.740 0.000 0.000 0.285 133 N C -0.255 175.206 175.510 -0.082 0.000 1.536 133 N CA -1.048 51.947 53.050 -0.092 0.000 0.832 133 N CB 0.715 39.151 38.487 -0.084 0.000 1.645 133 N HN 0.531 nan 8.380 nan 0.000 0.586 134 K N -0.505 119.858 120.400 -0.062 0.000 2.152 134 K HA -0.057 4.264 4.320 0.000 0.000 0.206 134 K C 0.842 177.395 176.600 -0.078 0.000 1.048 134 K CA 1.453 57.698 56.287 -0.069 0.000 0.933 134 K CB -0.333 32.138 32.500 -0.049 0.000 0.721 134 K HN 0.416 nan 8.250 nan 0.000 0.447 135 N N 0.572 119.237 118.700 -0.058 0.000 2.188 135 N HA -0.091 4.650 4.740 0.000 0.000 0.184 135 N C 1.765 177.270 175.510 -0.009 0.000 1.018 135 N CA 1.132 54.166 53.050 -0.027 0.000 0.858 135 N CB -0.198 38.284 38.487 -0.008 0.000 0.989 135 N HN 0.068 nan 8.380 nan 0.000 0.426 136 S N 1.578 117.239 115.700 -0.066 0.000 2.353 136 S HA -0.148 4.322 4.470 0.000 0.000 0.222 136 S C 1.809 176.340 174.600 -0.116 0.000 1.035 136 S CA 1.179 59.329 58.200 -0.085 0.000 1.025 136 S CB -0.281 62.639 63.200 -0.466 0.000 0.902 136 S HN 0.451 nan 8.310 nan 0.000 0.440 137 E N 1.213 121.208 120.200 -0.341 0.000 2.051 137 E HA -0.158 4.192 4.350 0.000 0.000 0.192 137 E C 2.193 178.655 176.600 -0.230 0.000 0.991 137 E CA 1.066 57.087 56.400 -0.632 0.000 0.799 137 E CB -0.170 29.206 29.700 -0.540 0.000 0.748 137 E HN 0.444 nan 8.360 nan 0.000 0.449 138 K N 0.681 121.018 120.400 -0.104 0.000 2.044 138 K HA -0.163 4.157 4.320 0.000 0.000 0.210 138 K C 2.271 178.916 176.600 0.075 0.000 1.049 138 K CA 1.309 57.584 56.287 -0.019 0.000 0.927 138 K CB -0.142 32.342 32.500 -0.027 0.000 0.713 138 K HN 0.028 nan 8.250 nan 0.000 0.443 139 R N -0.153 120.427 120.500 0.132 0.000 2.081 139 R HA -0.127 4.213 4.340 0.000 0.000 0.235 139 R C 2.307 178.802 176.300 0.325 0.000 1.131 139 R CA 1.506 57.751 56.100 0.241 0.000 0.960 139 R CB -0.442 30.038 30.300 0.301 0.000 0.856 139 R HN 0.204 nan 8.270 nan 0.000 0.436 140 F N 2.204 122.273 119.950 0.198 0.000 2.069 140 F HA -0.222 4.305 4.527 0.000 0.000 0.298 140 F C 1.631 177.538 175.800 0.179 0.000 1.113 140 F CA 1.830 59.975 58.000 0.241 0.000 1.214 140 F CB -0.426 38.671 39.000 0.160 0.000 0.978 140 F HN 0.002 nan 8.300 nan 0.000 0.474 141 N N -1.406 117.358 118.700 0.107 0.000 2.149 141 N HA -0.276 4.465 4.740 0.000 0.000 0.188 141 N C 1.741 177.243 175.510 -0.014 0.000 1.019 141 N CA 1.201 54.250 53.050 -0.002 0.000 0.857 141 N CB -0.378 38.137 38.487 0.047 0.000 0.997 141 N HN 0.360 nan 8.380 nan 0.000 0.426 142 H N -0.053 119.003 119.070 -0.023 0.000 2.389 142 H HA -0.076 4.480 4.556 0.000 0.000 0.299 142 H C 1.763 177.066 175.328 -0.042 0.000 1.081 142 H CA 1.289 57.321 56.048 -0.026 0.000 1.345 142 H CB -0.214 29.555 29.762 0.010 0.000 1.393 142 H HN 0.232 nan 8.280 nan 0.000 0.520 143 F N 1.326 121.195 119.950 -0.134 0.000 2.075 143 F HA -0.151 4.376 4.527 0.000 0.000 0.297 143 F C 2.032 177.665 175.800 -0.279 0.000 1.113 143 F CA 1.367 59.243 58.000 -0.207 0.000 1.218 143 F CB -0.101 38.803 39.000 -0.160 0.000 0.984 143 F HN -0.028 nan 8.300 nan 0.000 0.472 144 K N 0.463 120.717 120.400 -0.244 0.000 2.063 144 K HA -0.226 4.094 4.320 0.000 0.000 0.208 144 K C 1.924 178.343 176.600 -0.302 0.000 1.048 144 K CA 1.830 57.933 56.287 -0.307 0.000 0.928 144 K CB -0.856 31.442 32.500 -0.338 0.000 0.713 144 K HN 0.506 nan 8.250 nan 0.000 0.442 145 Q N 0.135 119.771 119.800 -0.274 0.000 2.488 145 Q HA 0.015 4.355 4.340 0.000 0.000 0.211 145 Q C 0.702 176.518 176.000 -0.307 0.000 0.967 145 Q CA 0.566 56.226 55.803 -0.238 0.000 0.926 145 Q CB 0.198 28.826 28.738 -0.183 0.000 0.992 145 Q HN 0.288 nan 8.270 nan 0.000 0.506 146 N N -1.171 117.273 118.700 -0.426 0.000 2.143 146 N HA 0.044 4.784 4.740 0.000 0.000 0.229 146 N C 0.838 176.072 175.510 -0.460 0.000 1.294 146 N CA 0.228 53.024 53.050 -0.423 0.000 0.883 146 N CB 0.864 39.052 38.487 -0.499 0.000 1.148 146 N HN 0.305 nan 8.380 nan 0.000 0.511 147 C N -1.240 117.709 119.300 -0.585 0.000 2.514 147 C HA 0.174 4.634 4.460 0.000 0.000 0.271 147 C C 2.179 176.979 174.990 -0.317 0.000 1.399 147 C CA 0.589 59.245 59.018 -0.602 0.000 1.765 147 C CB -1.347 25.797 27.740 -0.993 0.000 1.893 147 C HN 0.395 nan 8.230 nan 0.000 0.531 148 D N 2.833 123.083 120.400 -0.250 0.000 2.158 148 D HA -0.217 4.424 4.640 0.000 0.000 0.197 148 D C 2.116 178.330 176.300 -0.143 0.000 0.995 148 D CA 1.858 55.764 54.000 -0.156 0.000 0.846 148 D CB -0.655 40.067 40.800 -0.130 0.000 0.941 148 D HN 0.904 nan 8.370 nan 0.000 0.456 149 K N -0.666 119.630 120.400 -0.173 0.000 2.487 149 K HA 0.260 4.581 4.320 0.000 0.000 0.192 149 K C 0.301 176.787 176.600 -0.189 0.000 1.027 149 K CA -0.101 56.096 56.287 -0.149 0.000 1.054 149 K CB 0.206 32.624 32.500 -0.137 0.000 0.824 149 K HN 0.420 nan 8.250 nan 0.000 0.510 150 I N 1.979 122.387 120.570 -0.270 0.000 2.392 150 I HA 0.307 4.477 4.170 0.000 0.000 0.295 150 I C -0.269 175.601 176.117 -0.411 0.000 0.985 150 I CA -1.108 59.936 61.300 -0.427 0.000 1.221 150 I CB 1.670 39.232 38.000 -0.729 0.000 1.366 150 I HN -0.013 nan 8.210 nan 0.000 0.467 151 I N 5.743 126.084 120.570 -0.381 0.000 2.362 151 I HA 0.335 4.505 4.170 0.000 0.000 0.289 151 I C -0.596 175.343 176.117 -0.297 0.000 0.994 151 I CA -0.394 60.775 61.300 -0.219 0.000 1.158 151 I CB 1.033 38.978 38.000 -0.093 0.000 1.315 151 I HN 0.329 nan 8.210 nan 0.000 0.451 152 F N 3.868 123.833 119.950 0.025 0.000 2.370 152 F HA 0.504 5.031 4.527 0.000 0.000 0.324 152 F C 0.749 176.565 175.800 0.027 0.000 1.116 152 F CA -0.111 57.915 58.000 0.044 0.000 1.123 152 F CB 1.552 40.611 39.000 0.097 0.000 1.238 152 F HN 0.325 nan 8.300 nan 0.000 0.536 153 S N 0.315 116.146 115.700 0.218 0.000 2.546 153 S HA 0.537 5.007 4.470 0.000 0.000 0.272 153 S C -1.073 173.574 174.600 0.079 0.000 1.140 153 S CA -0.710 57.552 58.200 0.104 0.000 0.920 153 S CB 1.148 64.368 63.200 0.033 0.000 1.083 153 S HN 0.670 nan 8.310 nan 0.000 0.476 154 S N 4.870 120.597 115.700 0.044 0.000 2.150 154 S HA 0.652 5.122 4.470 0.000 0.000 0.171 154 S C -0.630 173.967 174.600 -0.005 0.000 1.620 154 S CA -0.660 57.547 58.200 0.012 0.000 1.190 154 S CB -0.507 62.701 63.200 0.013 0.000 1.102 154 S HN 0.604 nan 8.310 nan 0.000 0.464 155 L N 1.781 122.987 121.223 -0.028 0.000 2.350 155 L HA 0.547 4.887 4.340 0.000 0.000 0.260 155 L C 0.199 177.046 176.870 -0.038 0.000 1.015 155 L CA -1.170 53.660 54.840 -0.017 0.000 0.821 155 L CB 1.369 43.419 42.059 -0.015 0.000 1.370 155 L HN 0.539 nan 8.230 nan 0.000 0.416 156 H N 1.303 120.314 119.070 -0.100 0.000 2.897 156 H HA -0.013 4.543 4.556 0.000 0.000 0.347 156 H C 0.629 175.838 175.328 -0.198 0.000 1.068 156 H CA 0.395 56.359 56.048 -0.141 0.000 1.426 156 H CB 1.085 30.741 29.762 -0.177 0.000 1.410 156 H HN 0.603 nan 8.280 nan 0.000 0.597 157 F N 4.405 124.130 119.950 -0.376 0.000 2.154 157 F HA -0.189 4.338 4.527 0.000 0.000 0.301 157 F C 2.087 177.879 175.800 -0.013 0.000 1.087 157 F CA 1.459 59.280 58.000 -0.300 0.000 1.274 157 F CB -0.453 38.247 39.000 -0.500 0.000 1.009 157 F HN 0.500 nan 8.300 nan 0.000 0.485 158 K N -0.256 119.940 120.400 -0.341 0.000 2.515 158 K HA -0.101 4.220 4.320 0.000 0.000 0.196 158 K C 0.678 177.244 176.600 -0.056 0.000 1.038 158 K CA 1.497 57.701 56.287 -0.139 0.000 0.967 158 K CB -0.479 31.839 32.500 -0.304 0.000 0.780 158 K HN 0.328 nan 8.250 nan 0.000 0.483 159 D N 1.068 121.447 120.400 -0.034 0.000 2.366 159 D HA 0.046 4.686 4.640 0.000 0.000 0.205 159 D C 0.062 176.352 176.300 -0.018 0.000 1.022 159 D CA 0.117 54.097 54.000 -0.033 0.000 0.868 159 D CB 0.509 41.291 40.800 -0.031 0.000 0.953 159 D HN -0.039 nan 8.370 nan 0.000 0.514 160 V N 1.729 121.636 119.914 -0.013 0.000 2.655 160 V HA 0.215 4.335 4.120 0.000 0.000 0.300 160 V C 0.830 176.917 176.094 -0.011 0.000 1.044 160 V CA -0.146 62.142 62.300 -0.019 0.000 1.095 160 V CB 0.752 32.551 31.823 -0.039 0.000 0.952 160 V HN 0.124 nan 8.190 nan 0.000 0.485 161 K N 6.081 126.473 120.400 -0.013 0.000 2.273 161 K HA 0.545 4.866 4.320 0.000 0.000 0.287 161 K C -0.498 176.096 176.600 -0.010 0.000 1.089 161 K CA -0.247 56.036 56.287 -0.007 0.000 0.909 161 K CB -0.019 nan 32.500 nan 0.000 1.123 161 K HN 0.660 nan 8.250 nan 0.000 0.473 162 I N 3.080 123.646 120.570 -0.007 0.000 2.428 162 I HA 0.376 4.546 4.170 0.000 0.000 0.289 162 I C 0.245 176.364 176.117 0.004 0.000 1.019 162 I CA -0.641 60.653 61.300 -0.011 0.000 1.351 162 I CB 1.134 39.127 38.000 -0.012 0.000 1.412 162 I HN 0.547 nan 8.210 nan 0.000 0.513 163 L N 3.872 125.099 121.223 0.007 0.000 2.298 163 L HA 0.506 4.846 4.340 0.000 0.000 0.268 163 L C -0.357 176.534 176.870 0.035 0.000 1.010 163 L CA -1.201 53.651 54.840 0.021 0.000 0.812 163 L CB 0.991 43.062 42.059 0.020 0.000 1.331 163 L HN 0.453 nan 8.230 nan 0.000 0.450 164 D N 0.762 121.187 120.400 0.041 0.000 2.414 164 D HA 0.244 4.884 4.640 0.000 0.000 0.242 164 D C 1.000 177.339 176.300 0.064 0.000 1.129 164 D CA 1.137 55.169 54.000 0.053 0.000 0.885 164 D CB 1.325 42.153 40.800 0.047 0.000 1.198 164 D HN 0.847 nan 8.370 nan 0.000 0.437 165 G N 1.893 110.742 108.800 0.083 0.000 2.176 165 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 165 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 165 G C 0.058 175.041 174.900 0.139 0.000 0.979 165 G CA -0.077 45.086 45.100 0.106 0.000 0.641 165 G HN 0.505 nan 8.290 nan 0.000 0.530 166 D N -0.474 119.988 120.400 0.103 0.000 2.313 166 D HA 0.583 5.223 4.640 0.000 0.000 0.247 166 D C -0.273 176.089 176.300 0.104 0.000 1.094 166 D CA -0.180 53.861 54.000 0.069 0.000 0.925 166 D CB 0.836 41.636 40.800 -0.001 0.000 1.188 166 D HN 0.099 nan 8.370 nan 0.000 0.430 167 F N 2.352 122.175 119.950 -0.212 0.000 2.403 167 F HA 0.365 4.892 4.527 0.000 0.000 0.355 167 F C -1.071 174.440 175.800 -0.481 0.000 1.119 167 F CA -1.046 56.771 58.000 -0.306 0.000 1.007 167 F CB 0.866 39.634 39.000 -0.388 0.000 1.194 167 F HN -0.009 nan 8.300 nan 0.000 0.443 168 V N 8.117 127.590 119.914 -0.736 0.000 2.320 168 V HA 0.111 4.231 4.120 0.000 0.000 0.265 168 V C -0.670 174.892 176.094 -0.886 0.000 1.048 168 V CA -0.686 61.195 62.300 -0.698 0.000 0.865 168 V CB -0.015 31.640 31.823 -0.279 0.000 1.043 168 V HN 0.662 nan 8.190 nan 0.000 0.474 169 Y N 6.479 126.068 120.300 -1.185 0.000 2.313 169 Y HA 0.599 5.149 4.550 0.000 0.000 0.332 169 Y C -0.059 175.682 175.900 -0.265 0.000 1.071 169 Y CA -0.901 56.730 58.100 -0.782 0.000 1.169 169 Y CB 1.586 39.574 38.460 -0.787 0.000 1.192 169 Y HN 0.478 nan 8.280 nan 0.000 0.487 170 V N 3.003 122.421 119.914 -0.826 0.000 2.525 170 V HA 0.495 4.615 4.120 0.000 0.000 0.299 170 V C -1.403 174.224 176.094 -0.779 0.000 1.034 170 V CA -0.771 61.188 62.300 -0.567 0.000 0.863 170 V CB 1.736 33.396 31.823 -0.271 0.000 0.999 170 V HN 0.788 nan 8.190 nan 0.000 0.423 171 D N 6.361 126.350 120.400 -0.685 0.000 2.513 171 D HA 0.473 5.113 4.640 0.000 0.000 0.295 171 D C -2.193 173.634 176.300 -0.789 0.000 1.202 171 D CA -1.345 52.340 54.000 -0.525 0.000 0.849 171 D CB 1.643 42.311 40.800 -0.219 0.000 1.116 171 D HN 0.573 nan 8.370 nan 0.000 0.502 172 P HA 0.336 nan 4.420 nan 0.000 0.277 172 P C -2.642 173.975 177.300 -1.138 0.000 1.276 172 P CA -1.437 60.636 63.100 -1.712 0.000 0.788 172 P CB 0.024 30.476 31.700 -2.080 0.000 1.114 173 P HA 0.094 nan 4.420 nan 0.000 0.268 173 P C -0.851 176.152 177.300 -0.495 0.000 1.205 173 P CA 0.570 63.299 63.100 -0.618 0.000 0.771 173 P CB -0.164 31.314 31.700 -0.369 0.000 0.858 174 Y N 2.060 122.275 120.300 -0.142 0.000 2.350 174 Y HA 0.178 4.728 4.550 0.000 0.000 0.340 174 Y C 1.648 177.581 175.900 0.055 0.000 1.006 174 Y CA -0.623 57.438 58.100 -0.064 0.000 1.166 174 Y CB -0.145 38.279 38.460 -0.059 0.000 1.168 174 Y HN 0.292 nan 8.280 nan 0.000 0.502 175 L N 2.417 123.824 121.223 0.307 0.000 2.013 175 L HA -0.296 4.044 4.340 0.000 0.000 0.212 175 L C 1.944 178.934 176.870 0.199 0.000 1.073 175 L CA 1.752 56.756 54.840 0.273 0.000 0.753 175 L CB -0.379 41.822 42.059 0.236 0.000 0.890 175 L HN 0.684 nan 8.230 nan 0.000 0.432 176 I N -0.789 119.887 120.570 0.177 0.000 2.454 176 I HA -0.149 4.021 4.170 0.000 0.000 0.254 176 I C 1.484 177.724 176.117 0.205 0.000 1.156 176 I CA 0.824 62.224 61.300 0.167 0.000 1.433 176 I CB -0.779 37.308 38.000 0.146 0.000 1.082 176 I HN 0.432 nan 8.210 nan 0.000 0.432 177 T N -1.601 113.065 114.554 0.187 0.000 2.884 177 T HA 0.509 4.860 4.350 0.000 0.000 0.277 177 T C -0.339 174.427 174.700 0.110 0.000 0.976 177 T CA -0.664 61.531 62.100 0.157 0.000 0.956 177 T CB 2.397 71.311 68.868 0.077 0.000 1.113 177 T HN -0.107 nan 8.240 nan 0.000 0.554 178 V N 0.415 120.372 119.914 0.073 0.000 2.384 178 V HA 0.777 4.897 4.120 0.000 0.000 0.287 178 V C -0.513 175.524 176.094 -0.096 0.000 1.020 178 V CA -0.270 62.039 62.300 0.014 0.000 0.850 178 V CB 0.278 32.130 31.823 0.047 0.000 0.987 178 V HN 1.437 nan 8.190 nan 0.000 0.436 179 A N 3.944 126.640 122.820 -0.206 0.000 2.574 179 A HA 0.515 4.835 4.320 0.000 0.000 0.297 179 A C 0.213 177.551 177.584 -0.411 0.000 1.062 179 A CA 0.032 51.783 52.037 -0.477 0.000 0.686 179 A CB 1.693 20.073 19.000 -1.034 0.000 1.285 179 A HN 0.849 nan 8.150 nan 0.000 0.403 180 D N 0.071 120.243 120.400 -0.380 0.000 2.178 180 D HA -0.196 4.445 4.640 0.000 0.000 0.201 180 D C 1.172 177.450 176.300 -0.036 0.000 0.980 180 D CA 2.449 56.351 54.000 -0.163 0.000 0.842 180 D CB -0.225 40.519 40.800 -0.092 0.000 0.948 180 D HN 0.708 nan 8.370 nan 0.000 0.472 181 Y N -1.636 118.741 120.300 0.128 0.000 2.553 181 Y HA 0.247 4.798 4.550 0.000 0.000 0.303 181 Y C 1.409 177.517 175.900 0.346 0.000 1.194 181 Y CA -0.267 58.033 58.100 0.332 0.000 1.305 181 Y CB -0.650 37.952 38.460 0.238 0.000 1.045 181 Y HN -0.131 nan 8.280 nan 0.000 0.514 182 N N 2.168 121.000 118.700 0.220 0.000 2.396 182 N HA -0.146 4.594 4.740 0.000 0.000 0.180 182 N C 1.515 177.178 175.510 0.256 0.000 1.028 182 N CA 1.310 54.517 53.050 0.261 0.000 0.893 182 N CB -0.171 38.389 38.487 0.123 0.000 0.967 182 N HN 0.698 nan 8.380 nan 0.000 0.440 183 K N -0.190 120.269 120.400 0.099 0.000 2.589 183 K HA -0.074 4.246 4.320 0.000 0.000 0.195 183 K C 0.658 177.169 176.600 -0.149 0.000 1.040 183 K CA 0.915 57.151 56.287 -0.085 0.000 0.950 183 K CB -0.334 32.013 32.500 -0.254 0.000 0.781 183 K HN 0.143 nan 8.250 nan 0.000 0.486 184 F N -0.557 119.563 119.950 0.282 0.000 2.731 184 F HA 0.283 4.811 4.527 0.000 0.000 0.298 184 F C 1.101 177.198 175.800 0.496 0.000 1.106 184 F CA -0.676 57.528 58.000 0.339 0.000 1.329 184 F CB 0.298 39.505 39.000 0.345 0.000 1.100 184 F HN 0.080 nan 8.300 nan 0.000 0.592 185 W N 0.876 122.346 121.300 0.283 0.000 2.485 185 W HA 0.508 5.168 4.660 0.000 0.000 0.364 185 W C 0.007 176.612 176.519 0.144 0.000 1.171 185 W CA -0.334 57.140 57.345 0.215 0.000 1.304 185 W CB 1.736 31.306 29.460 0.182 0.000 1.335 185 W HN -0.139 nan 8.180 nan 0.000 0.643 186 S N -0.264 115.296 115.700 -0.234 0.000 2.688 186 S HA 0.024 4.494 4.470 0.000 0.000 0.269 186 S C 0.173 174.587 174.600 -0.310 0.000 1.060 186 S CA -0.709 57.395 58.200 -0.160 0.000 0.844 186 S CB 1.319 64.461 63.200 -0.096 0.000 1.095 186 S HN 0.530 nan 8.310 nan 0.000 0.466 187 E N 1.353 121.467 120.200 -0.145 0.000 2.097 187 E HA -0.167 4.183 4.350 0.000 0.000 0.196 187 E C 1.024 177.518 176.600 -0.176 0.000 1.000 187 E CA 2.026 58.352 56.400 -0.125 0.000 0.804 187 E CB -0.669 28.998 29.700 -0.055 0.000 0.740 187 E HN 0.728 nan 8.360 nan 0.000 0.454 188 D N 0.999 121.300 120.400 -0.165 0.000 2.097 188 D HA -0.124 4.516 4.640 0.000 0.000 0.195 188 D C 1.875 178.049 176.300 -0.209 0.000 0.989 188 D CA 0.804 54.717 54.000 -0.145 0.000 0.827 188 D CB -0.216 40.523 40.800 -0.102 0.000 0.966 188 D HN 0.162 nan 8.370 nan 0.000 0.456 189 E N 0.616 120.597 120.200 -0.365 0.000 2.077 189 E HA -0.200 4.150 4.350 0.000 0.000 0.193 189 E C 2.015 178.261 176.600 -0.590 0.000 0.989 189 E CA 0.709 56.802 56.400 -0.512 0.000 0.800 189 E CB -0.124 29.006 29.700 -0.950 0.000 0.746 189 E HN 0.498 nan 8.360 nan 0.000 0.452 190 E N 1.137 120.903 120.200 -0.723 0.000 2.106 190 E HA -0.200 4.150 4.350 0.000 0.000 0.192 190 E C 2.133 178.635 176.600 -0.163 0.000 0.984 190 E CA 1.165 57.400 56.400 -0.275 0.000 0.806 190 E CB 0.041 29.688 29.700 -0.088 0.000 0.750 190 E HN 0.049 nan 8.360 nan 0.000 0.458 191 K N 0.381 120.686 120.400 -0.158 0.000 2.009 191 K HA -0.219 4.101 4.320 0.000 0.000 0.210 191 K C 1.506 178.059 176.600 -0.077 0.000 1.049 191 K CA 2.081 58.300 56.287 -0.114 0.000 0.929 191 K CB -0.074 32.377 32.500 -0.080 0.000 0.714 191 K HN 0.082 nan 8.250 nan 0.000 0.440 192 D N 0.635 121.030 120.400 -0.010 0.000 2.219 192 D HA -0.137 4.504 4.640 0.000 0.000 0.205 192 D C 1.749 178.155 176.300 0.177 0.000 0.970 192 D CA 0.570 54.624 54.000 0.090 0.000 0.851 192 D CB -0.086 40.793 40.800 0.131 0.000 0.943 192 D HN 0.174 nan 8.370 nan 0.000 0.488 193 L N 0.374 121.679 121.223 0.136 0.000 2.027 193 L HA -0.059 4.281 4.340 0.000 0.000 0.206 193 L C 1.983 178.715 176.870 -0.231 0.000 1.074 193 L CA 1.426 56.229 54.840 -0.062 0.000 0.745 193 L CB -0.567 41.351 42.059 -0.236 0.000 0.898 193 L HN 0.010 nan 8.230 nan 0.000 0.433 194 L N -0.127 120.871 121.223 -0.374 0.000 2.131 194 L HA -0.203 4.137 4.340 0.000 0.000 0.210 194 L C 2.256 178.974 176.870 -0.253 0.000 1.092 194 L CA 1.062 55.484 54.840 -0.696 0.000 0.759 194 L CB -0.829 40.611 42.059 -1.032 0.000 0.903 194 L HN 0.420 nan 8.230 nan 0.000 0.435 195 N N 0.145 118.790 118.700 -0.092 0.000 2.216 195 N HA -0.151 4.590 4.740 0.000 0.000 0.183 195 N C 1.842 177.379 175.510 0.044 0.000 1.017 195 N CA 1.014 54.085 53.050 0.035 0.000 0.861 195 N CB -0.202 38.308 38.487 0.037 0.000 0.986 195 N HN 0.209 nan 8.380 nan 0.000 0.428 196 L N 1.437 122.672 121.223 0.021 0.000 2.056 196 L HA 0.025 4.365 4.340 0.000 0.000 0.207 196 L C 2.017 178.851 176.870 -0.060 0.000 1.078 196 L CA 1.179 56.035 54.840 0.026 0.000 0.749 196 L CB -0.569 41.555 42.059 0.107 0.000 0.901 196 L HN 0.050 nan 8.230 nan 0.000 0.433 197 L N -0.636 120.471 121.223 -0.193 0.000 2.083 197 L HA -0.200 4.140 4.340 0.000 0.000 0.209 197 L C 2.212 178.963 176.870 -0.199 0.000 1.083 197 L CA 1.229 55.786 54.840 -0.473 0.000 0.752 197 L CB -0.849 40.665 42.059 -0.908 0.000 0.899 197 L HN 0.314 nan 8.230 nan 0.000 0.433 198 D N -0.393 120.065 120.400 0.097 0.000 2.144 198 D HA -0.123 4.517 4.640 0.000 0.000 0.200 198 D C 2.355 178.746 176.300 0.151 0.000 0.978 198 D CA 1.281 55.426 54.000 0.242 0.000 0.833 198 D CB 0.129 41.114 40.800 0.309 0.000 0.961 198 D HN 0.208 nan 8.370 nan 0.000 0.470 199 S N 0.560 116.314 115.700 0.091 0.000 2.383 199 S HA -0.042 4.428 4.470 0.000 0.000 0.227 199 S C 2.233 176.879 174.600 0.077 0.000 1.026 199 S CA 0.392 58.638 58.200 0.075 0.000 0.981 199 S CB -0.115 63.117 63.200 0.054 0.000 0.818 199 S HN 0.266 nan 8.310 nan 0.000 0.472 200 L N 1.467 122.724 121.223 0.058 0.000 2.131 200 L HA -0.129 4.211 4.340 0.000 0.000 0.210 200 L C 2.392 179.358 176.870 0.160 0.000 1.092 200 L CA 1.087 55.978 54.840 0.084 0.000 0.759 200 L CB -0.615 41.472 42.059 0.048 0.000 0.903 200 L HN 0.313 nan 8.230 nan 0.000 0.435 201 N N 0.117 118.941 118.700 0.207 0.000 2.135 201 N HA -0.181 4.559 4.740 0.000 0.000 0.186 201 N C 1.482 177.096 175.510 0.172 0.000 1.027 201 N CA 1.268 54.478 53.050 0.267 0.000 0.849 201 N CB 0.019 38.745 38.487 0.397 0.000 1.002 201 N HN 0.167 nan 8.380 nan 0.000 0.425 202 D N -0.031 120.452 120.400 0.138 0.000 2.221 202 D HA -0.135 4.505 4.640 0.000 0.000 0.204 202 D C 1.355 177.705 176.300 0.082 0.000 0.982 202 D CA 0.894 54.952 54.000 0.096 0.000 0.857 202 D CB -0.085 40.764 40.800 0.081 0.000 0.934 202 D HN 0.397 nan 8.370 nan 0.000 0.475 203 R N -0.438 120.115 120.500 0.088 0.000 2.317 203 R HA 0.210 4.550 4.340 0.000 0.000 0.208 203 R C 1.012 177.361 176.300 0.082 0.000 0.914 203 R CA 0.444 56.589 56.100 0.075 0.000 1.060 203 R CB 0.523 30.863 30.300 0.067 0.000 1.015 203 R HN 0.073 nan 8.270 nan 0.000 0.498 204 G N 1.840 110.701 108.800 0.102 0.000 2.291 204 G HA2 -0.245 3.716 3.960 0.000 0.000 0.271 204 G HA3 -0.245 3.716 3.960 0.000 0.000 0.271 204 G C -0.165 174.807 174.900 0.119 0.000 1.099 204 G CA -0.267 44.896 45.100 0.105 0.000 0.919 204 G HN 0.220 nan 8.290 nan 0.000 0.496 205 I N 0.180 120.841 120.570 0.151 0.000 2.465 205 I HA 0.338 4.508 4.170 0.000 0.000 0.291 205 I C 0.170 176.429 176.117 0.237 0.000 1.014 205 I CA -1.135 60.264 61.300 0.165 0.000 1.093 205 I CB 1.670 39.748 38.000 0.131 0.000 1.267 205 I HN -0.126 nan 8.210 nan 0.000 0.431 206 K N 6.483 127.031 120.400 0.246 0.000 2.322 206 K HA 0.421 4.741 4.320 0.000 0.000 0.283 206 K C -0.730 176.108 176.600 0.397 0.000 1.042 206 K CA -0.039 56.432 56.287 0.308 0.000 0.958 206 K CB 0.965 33.662 32.500 0.329 0.000 0.984 206 K HN 0.482 nan 8.250 nan 0.000 0.473 207 F N -1.979 118.096 119.950 0.209 0.000 2.629 207 F HA 0.758 5.285 4.527 0.000 0.000 0.316 207 F C -0.352 175.540 175.800 0.154 0.000 1.081 207 F CA -1.229 56.765 58.000 -0.010 0.000 0.954 207 F CB 1.869 40.810 39.000 -0.098 0.000 1.337 207 F HN 0.405 nan 8.300 nan 0.000 0.474 208 G N 1.975 110.876 108.800 0.167 0.000 2.739 208 G HA2 0.554 4.514 3.960 0.000 0.000 0.291 208 G HA3 0.554 4.514 3.960 0.000 0.000 0.291 208 G C -2.717 172.339 174.900 0.259 0.000 1.478 208 G CA -0.727 44.507 45.100 0.224 0.000 1.062 208 G HN 0.833 nan 8.290 nan 0.000 0.532 209 L N 2.264 123.576 121.223 0.148 0.000 2.287 209 L HA 0.736 5.076 4.340 0.000 0.000 0.287 209 L C 0.086 177.086 176.870 0.217 0.000 1.022 209 L CA -0.430 54.483 54.840 0.122 0.000 0.814 209 L CB 1.593 43.749 42.059 0.161 0.000 1.217 209 L HN 0.341 nan 8.230 nan 0.000 0.420 210 S N 4.946 120.772 115.700 0.210 0.000 2.554 210 S HA 0.681 5.151 4.470 0.000 0.000 0.278 210 S C -0.324 174.383 174.600 0.177 0.000 1.242 210 S CA -0.557 57.837 58.200 0.323 0.000 1.051 210 S CB 0.814 64.251 63.200 0.395 0.000 0.986 210 S HN 0.808 nan 8.310 nan 0.000 0.502 211 N N 0.195 118.900 118.700 0.009 0.000 3.405 211 N HA 0.272 5.013 4.740 0.000 0.000 0.292 211 N C -2.200 172.961 175.510 -0.581 0.000 1.456 211 N CA -0.348 52.469 53.050 -0.389 0.000 0.861 211 N CB 1.200 39.606 38.487 -0.135 0.000 1.643 211 N HN 0.342 nan 8.380 nan 0.000 0.474 212 V N 2.333 121.856 119.914 -0.651 0.000 2.525 212 V HA 0.422 4.542 4.120 0.000 0.000 0.299 212 V C 0.923 176.931 176.094 -0.144 0.000 1.034 212 V CA -0.398 61.668 62.300 -0.390 0.000 0.863 212 V CB 1.606 33.127 31.823 -0.502 0.000 0.999 212 V HN 0.585 nan 8.190 nan 0.000 0.423 213 L N 3.103 124.307 121.223 -0.033 0.000 2.416 213 L HA 0.378 4.718 4.340 0.000 0.000 0.216 213 L C 1.034 177.937 176.870 0.055 0.000 1.098 213 L CA 0.931 55.794 54.840 0.038 0.000 0.840 213 L CB 0.215 42.327 42.059 0.089 0.000 0.981 213 L HN 0.843 nan 8.230 nan 0.000 0.462 214 E N -0.725 119.510 120.200 0.059 0.000 2.304 214 E HA 0.557 4.907 4.350 0.000 0.000 0.277 214 E C -1.588 175.094 176.600 0.136 0.000 0.898 214 E CA -0.666 55.784 56.400 0.084 0.000 0.764 214 E CB 1.419 nan 29.700 nan 0.000 1.216 214 E HN 0.271 nan 8.360 nan 0.000 0.419 215 H N -0.056 119.008 119.070 -0.009 0.000 3.154 215 H HA 0.391 4.947 4.556 0.000 0.000 0.330 215 H C -0.368 174.972 175.328 0.020 0.000 1.033 215 H CA -0.203 55.809 56.048 -0.060 0.000 1.393 215 H CB 0.256 29.937 29.762 -0.135 0.000 1.951 215 H HN 0.927 nan 8.280 nan 0.000 0.466 216 H N 3.846 122.660 119.070 -0.427 0.000 2.692 216 H HA -0.250 4.306 4.556 0.000 0.000 0.316 216 H C 1.406 176.664 175.328 -0.116 0.000 1.176 216 H CA 1.001 56.868 56.048 -0.301 0.000 1.142 216 H CB -0.893 28.650 29.762 -0.365 0.000 1.475 216 H HN 1.170 nan 8.280 nan 0.000 0.423 217 G N -1.542 107.285 108.800 0.045 0.000 2.900 217 G HA2 -0.410 3.550 3.960 0.000 0.000 0.223 217 G HA3 -0.410 3.550 3.960 0.000 0.000 0.223 217 G C 0.669 175.596 174.900 0.046 0.000 1.293 217 G CA 0.855 45.977 45.100 0.037 0.000 0.792 217 G HN 0.898 nan 8.290 nan 0.000 0.527 218 K N 0.948 121.383 120.400 0.059 0.000 2.440 218 K HA 0.641 4.961 4.320 0.000 0.000 0.270 218 K C 0.302 176.944 176.600 0.070 0.000 0.980 218 K CA 1.971 58.298 56.287 0.066 0.000 0.953 218 K CB -0.402 nan 32.500 nan 0.000 0.925 218 K HN 2.247 nan 8.250 nan 0.000 0.497 219 E N 1.250 121.490 120.200 0.066 0.000 2.331 219 E HA 0.472 4.822 4.350 0.000 0.000 0.275 219 E C -1.262 175.378 176.600 0.067 0.000 0.895 219 E CA -0.844 55.596 56.400 0.066 0.000 0.753 219 E CB 1.428 nan 29.700 nan 0.000 1.216 219 E HN 0.679 nan 8.360 nan 0.000 0.434 220 N N 1.303 120.044 118.700 0.068 0.000 2.457 220 N HA 0.186 4.926 4.740 0.000 0.000 0.250 220 N C 0.564 176.117 175.510 0.072 0.000 0.982 220 N CA 0.565 53.656 53.050 0.069 0.000 0.941 220 N CB 1.609 40.136 38.487 0.066 0.000 1.120 220 N HN 0.674 nan 8.380 nan 0.000 0.505 221 T N 0.630 115.226 114.554 0.070 0.000 3.018 221 T HA 0.119 4.469 4.350 0.000 0.000 0.246 221 T C 1.949 176.704 174.700 0.092 0.000 1.026 221 T CA 0.099 62.244 62.100 0.076 0.000 1.081 221 T CB -0.092 68.814 68.868 0.063 0.000 0.970 221 T HN 0.344 nan 8.240 nan 0.000 0.475 222 L N 0.408 121.681 121.223 0.085 0.000 2.362 222 L HA 0.159 4.499 4.340 0.000 0.000 0.219 222 L C 2.323 179.291 176.870 0.163 0.000 1.134 222 L CA 0.458 55.362 54.840 0.107 0.000 0.807 222 L CB -0.503 41.597 42.059 0.069 0.000 0.927 222 L HN 0.220 nan 8.230 nan 0.000 0.447 223 L N -0.491 120.814 121.223 0.136 0.000 2.162 223 L HA -0.060 4.281 4.340 0.000 0.000 0.205 223 L C 2.381 179.390 176.870 0.233 0.000 1.086 223 L CA 1.546 56.494 54.840 0.179 0.000 0.778 223 L CB -0.359 41.758 42.059 0.098 0.000 0.928 223 L HN 0.033 nan 8.230 nan 0.000 0.446 224 K N -0.144 120.354 120.400 0.162 0.000 2.026 224 K HA -0.178 4.142 4.320 0.000 0.000 0.208 224 K C 2.155 178.845 176.600 0.150 0.000 1.048 224 K CA 1.863 58.236 56.287 0.143 0.000 0.929 224 K CB -0.295 32.270 32.500 0.108 0.000 0.713 224 K HN 0.529 nan 8.250 nan 0.000 0.439 225 E N 0.628 120.919 120.200 0.152 0.000 2.051 225 E HA -0.224 4.126 4.350 0.000 0.000 0.192 225 E C 1.498 178.198 176.600 0.168 0.000 0.991 225 E CA 1.443 57.922 56.400 0.131 0.000 0.799 225 E CB -1.269 nan 29.700 nan 0.000 0.748 225 E HN 0.569 nan 8.360 nan 0.000 0.449 226 W N 1.451 122.790 121.300 0.064 0.000 2.387 226 W HA -0.102 4.558 4.660 0.000 0.000 0.272 226 W C 2.762 179.372 176.519 0.151 0.000 1.224 226 W CA 2.774 60.179 57.345 0.100 0.000 1.210 226 W CB -0.171 29.350 29.460 0.101 0.000 1.125 226 W HN 0.413 nan 8.180 nan 0.000 0.572 227 S N 0.745 116.612 115.700 0.278 0.000 2.368 227 S HA -0.161 4.310 4.470 0.000 0.000 0.224 227 S C 1.875 176.471 174.600 -0.007 0.000 1.029 227 S CA 2.679 60.978 58.200 0.164 0.000 0.988 227 S CB -1.076 62.226 63.200 0.170 0.000 0.838 227 S HN 0.267 nan 8.310 nan 0.000 0.462 228 K N 1.459 121.844 120.400 -0.026 0.000 2.173 228 K HA -0.190 4.131 4.320 0.000 0.000 0.207 228 K C 2.027 178.509 176.600 -0.197 0.000 1.046 228 K CA 2.051 58.288 56.287 -0.082 0.000 0.929 228 K CB -0.983 31.484 32.500 -0.056 0.000 0.720 228 K HN 0.728 nan 8.250 nan 0.000 0.453 229 K N -1.501 118.701 120.400 -0.330 0.000 2.103 229 K HA -0.052 4.268 4.320 0.000 0.000 0.207 229 K C 0.528 176.677 176.600 -0.752 0.000 1.048 229 K CA 1.460 57.372 56.287 -0.624 0.000 0.930 229 K CB -0.243 31.645 32.500 -1.020 0.000 0.716 229 K HN 0.637 nan 8.250 nan 0.000 0.444 230 Y N 0.075 120.165 120.300 -0.350 0.000 2.833 230 Y HA 0.230 4.780 4.550 0.000 0.000 0.323 230 Y C 0.491 176.155 175.900 -0.395 0.000 1.220 230 Y CA -1.529 56.350 58.100 -0.367 0.000 1.174 230 Y CB 0.214 38.430 38.460 -0.407 0.000 1.404 230 Y HN -0.167 nan 8.280 nan 0.000 0.607 231 N N 0.293 118.746 118.700 -0.412 0.000 2.530 231 N HA 0.389 5.129 4.740 0.000 0.000 0.273 231 N C -1.273 173.946 175.510 -0.485 0.000 1.173 231 N CA 0.057 52.718 53.050 -0.647 0.000 0.967 231 N CB 1.526 39.116 38.487 -1.494 0.000 1.109 231 N HN 0.232 nan 8.380 nan 0.000 0.453 232 V N 0.107 119.868 119.914 -0.254 0.000 2.841 232 V HA 0.693 4.813 4.120 0.000 0.000 0.310 232 V C 0.070 176.123 176.094 -0.067 0.000 1.090 232 V CA -0.955 61.265 62.300 -0.134 0.000 0.930 232 V CB 1.559 33.288 31.823 -0.157 0.000 1.014 232 V HN 0.772 nan 8.190 nan 0.000 0.425 233 K N 1.755 122.132 120.400 -0.039 0.000 2.397 233 K HA 0.716 5.036 4.320 0.000 0.000 0.253 233 K C -0.792 175.740 176.600 -0.113 0.000 0.932 233 K CA -0.771 55.516 56.287 -0.001 0.000 0.795 233 K CB 1.400 33.936 32.500 0.060 0.000 1.159 233 K HN 0.856 nan 8.250 nan 0.000 0.424 234 H N 2.471 121.605 119.070 0.107 0.000 2.489 234 H HA 0.378 4.934 4.556 0.000 0.000 0.322 234 H C 0.207 175.586 175.328 0.085 0.000 1.091 234 H CA -0.527 55.574 56.048 0.087 0.000 1.291 234 H CB 1.510 31.312 29.762 0.066 0.000 1.436 234 H HN 0.543 nan 8.280 nan 0.000 0.480 235 L N 0.884 122.212 121.223 0.175 0.000 2.906 235 L HA 0.118 4.458 4.340 0.000 0.000 0.255 235 L C 1.413 178.344 176.870 0.100 0.000 1.166 235 L CA -0.168 54.744 54.840 0.120 0.000 0.977 235 L CB -0.266 41.847 42.059 0.090 0.000 1.313 235 L HN 0.562 nan 8.230 nan 0.000 0.549 236 N N 1.900 120.669 118.700 0.115 0.000 2.396 236 N HA 0.396 5.136 4.740 0.000 0.000 0.287 236 N C 0.260 175.809 175.510 0.066 0.000 1.316 236 N CA 1.086 54.186 53.050 0.084 0.000 0.972 236 N CB -0.288 nan 38.487 nan 0.000 1.341 236 N HN 0.464 nan 8.380 nan 0.000 0.487 237 K N -0.192 120.241 120.400 0.056 0.000 1.874 237 K HA 0.994 5.314 4.320 0.000 0.000 0.303 237 K C 0.471 177.095 176.600 0.040 0.000 0.934 237 K CA 0.784 57.098 56.287 0.045 0.000 0.681 237 K CB -0.341 nan 32.500 nan 0.000 3.365 237 K HN 1.303 nan 8.250 nan 0.000 1.184 250 N N -0.568 118.197 118.700 0.108 0.000 2.698 250 N HA 0.703 5.443 4.740 0.000 0.000 0.186 250 N C 1.875 177.447 175.510 0.102 0.000 1.712 250 N CA 0.759 53.864 53.050 0.092 0.000 1.153 250 N CB -0.421 nan 38.487 nan 0.000 2.112 250 N HN 1.522 nan 8.380 nan 0.000 0.308 251 G N -0.401 108.460 108.800 0.101 0.000 2.743 251 G HA2 0.149 4.109 3.960 0.000 0.000 0.222 251 G HA3 0.149 4.109 3.960 0.000 0.000 0.222 251 G C 0.985 175.958 174.900 0.122 0.000 1.085 251 G CA 2.162 47.318 45.100 0.092 0.000 0.716 251 G HN 1.331 nan 8.290 nan 0.000 0.604 252 T N -0.705 113.961 114.554 0.187 0.000 2.919 252 T HA 0.479 4.830 4.350 0.000 0.000 0.302 252 T C 0.213 174.980 174.700 0.111 0.000 1.031 252 T CA 0.522 62.762 62.100 0.232 0.000 1.127 252 T CB 0.381 69.400 68.868 0.251 0.000 0.952 252 T HN 0.411 nan 8.240 nan 0.000 0.540 253 D N 3.364 123.814 120.400 0.084 0.000 2.456 253 D HA 0.462 5.102 4.640 0.000 0.000 0.287 253 D C -0.093 176.254 176.300 0.078 0.000 1.186 253 D CA -0.577 53.479 54.000 0.093 0.000 0.916 253 D CB -0.251 40.613 40.800 0.106 0.000 1.029 253 D HN 0.754 nan 8.370 nan 0.000 0.498 254 E N 0.073 120.304 120.200 0.052 0.000 2.417 254 E HA 0.343 4.693 4.350 0.000 0.000 0.261 254 E C 0.121 176.765 176.600 0.073 0.000 1.000 254 E CA 0.030 56.440 56.400 0.016 0.000 0.919 254 E CB 2.020 31.740 29.700 0.032 0.000 0.955 254 E HN 0.483 nan 8.360 nan 0.000 0.455 255 V N 4.255 124.190 119.914 0.035 0.000 3.126 255 V HA 0.552 4.672 4.120 0.000 0.000 0.314 255 V C -1.964 174.230 176.094 0.166 0.000 1.138 255 V CA -0.732 61.594 62.300 0.043 0.000 1.034 255 V CB 1.924 33.728 31.823 -0.031 0.000 1.075 255 V HN 0.664 nan 8.190 nan 0.000 0.442 256 Y N 4.450 124.763 120.300 0.022 0.000 2.322 256 Y HA 0.658 5.208 4.550 0.000 0.000 0.324 256 Y C -0.827 175.196 175.900 0.204 0.000 1.027 256 Y CA -1.287 56.888 58.100 0.125 0.000 1.179 256 Y CB 1.333 39.851 38.460 0.097 0.000 1.136 256 Y HN 0.631 nan 8.280 nan 0.000 0.449 257 I N 8.755 129.235 120.570 -0.150 0.000 2.328 257 I HA 0.402 4.572 4.170 0.000 0.000 0.287 257 I C -0.788 175.158 176.117 -0.285 0.000 1.012 257 I CA -0.633 60.595 61.300 -0.120 0.000 1.195 257 I CB 0.367 38.430 38.000 0.105 0.000 1.350 257 I HN 0.509 nan 8.210 nan 0.000 0.464 258 F N 5.034 124.615 119.950 -0.615 0.000 2.620 258 F HA 0.684 5.211 4.527 0.000 0.000 0.320 258 F C -0.488 174.953 175.800 -0.599 0.000 1.069 258 F CA -1.017 56.538 58.000 -0.742 0.000 0.953 258 F CB 1.162 39.849 39.000 -0.522 0.000 1.322 258 F HN 0.422 nan 8.300 nan 0.000 0.479 259 N N 0.000 118.302 118.700 -0.663 0.000 1.763 259 N HA 0.000 4.740 4.740 0.000 0.000 0.220 259 N CA 0.000 52.864 53.050 -0.310 0.000 0.885 259 N CB 0.000 38.322 38.487 -0.275 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667