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 1uw6_1_R DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKGRS 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.230 176.600 -0.617 0.000 1.382 0 E CA 0.000 56.157 56.400 -0.405 0.000 0.976 0 E CB 0.000 29.601 29.700 -0.165 0.000 0.812 1 F N 2.431 122.425 119.950 0.074 0.000 2.563 1 F HA 0.431 4.958 4.527 0.000 0.000 0.316 1 F C 0.257 176.054 175.800 -0.004 0.000 1.076 1 F CA -0.784 57.223 58.000 0.012 0.000 0.921 1 F CB 1.373 40.349 39.000 -0.040 0.000 1.209 1 F HN 0.396 nan 8.300 nan 0.000 0.462 2 D N 0.116 120.612 120.400 0.159 0.000 2.478 2 D HA 0.364 5.004 4.640 0.000 0.000 0.263 2 D C 0.920 177.230 176.300 0.016 0.000 1.153 2 D CA -0.673 53.371 54.000 0.074 0.000 1.038 2 D CB 0.705 41.528 40.800 0.038 0.000 1.120 2 D HN 0.448 nan 8.370 nan 0.000 0.564 3 R N -0.406 120.086 120.500 -0.013 0.000 2.091 3 R HA -0.101 4.239 4.340 0.000 0.000 0.238 3 R C 2.141 178.392 176.300 -0.082 0.000 1.136 3 R CA 1.850 57.911 56.100 -0.065 0.000 0.959 3 R CB -0.623 29.655 30.300 -0.037 0.000 0.856 3 R HN 0.601 nan 8.270 nan 0.000 0.437 4 A N 1.367 124.161 122.820 -0.042 0.000 1.892 4 A HA -0.236 4.084 4.320 0.000 0.000 0.218 4 A C 1.557 179.128 177.584 -0.021 0.000 1.188 4 A CA 2.046 54.063 52.037 -0.033 0.000 0.631 4 A CB -0.473 18.508 19.000 -0.033 0.000 0.822 4 A HN 0.226 nan 8.150 nan 0.000 0.447 5 D N -0.091 120.298 120.400 -0.017 0.000 2.097 5 D HA -0.094 4.546 4.640 0.000 0.000 0.197 5 D C 1.915 178.142 176.300 -0.122 0.000 0.984 5 D CA 1.244 55.252 54.000 0.014 0.000 0.826 5 D CB -0.407 40.467 40.800 0.123 0.000 0.973 5 D HN 0.535 nan 8.370 nan 0.000 0.460 6 I N 0.659 121.052 120.570 -0.296 0.000 2.163 6 I HA -0.271 3.899 4.170 0.000 0.000 0.243 6 I C 2.447 178.323 176.117 -0.402 0.000 1.085 6 I CA 0.922 61.863 61.300 -0.598 0.000 1.347 6 I CB -0.226 37.217 38.000 -0.929 0.000 1.044 6 I HN -0.048 nan 8.210 nan 0.000 0.408 7 L N -0.936 120.143 121.223 -0.240 0.000 2.056 7 L HA -0.232 4.108 4.340 0.000 0.000 0.207 7 L C 2.635 179.465 176.870 -0.067 0.000 1.078 7 L CA 1.257 56.011 54.840 -0.144 0.000 0.749 7 L CB -0.749 41.258 42.059 -0.088 0.000 0.901 7 L HN 0.211 nan 8.230 nan 0.000 0.433 8 Y N 1.454 121.671 120.300 -0.139 0.000 2.081 8 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 8 Y C 2.505 178.339 175.900 -0.110 0.000 1.163 8 Y CA 1.908 59.947 58.100 -0.101 0.000 1.135 8 Y CB -0.320 38.092 38.460 -0.080 0.000 0.970 8 Y HN 0.222 nan 8.280 nan 0.000 0.498 9 N N 0.468 119.073 118.700 -0.159 0.000 2.120 9 N HA -0.193 4.547 4.740 0.000 0.000 0.188 9 N C 2.012 177.387 175.510 -0.225 0.000 1.024 9 N CA 1.929 54.832 53.050 -0.245 0.000 0.852 9 N CB -0.528 37.823 38.487 -0.227 0.000 1.003 9 N HN 0.471 nan 8.380 nan 0.000 0.424 10 I N 0.741 121.195 120.570 -0.193 0.000 2.179 10 I HA -0.239 3.931 4.170 0.000 0.000 0.242 10 I C 2.610 178.654 176.117 -0.121 0.000 1.088 10 I CA 0.896 62.120 61.300 -0.127 0.000 1.357 10 I CB -0.177 37.757 38.000 -0.109 0.000 1.051 10 I HN 0.108 nan 8.210 nan 0.000 0.409 11 R N 0.644 121.057 120.500 -0.145 0.000 2.091 11 R HA -0.210 4.130 4.340 0.000 0.000 0.238 11 R C 2.296 178.498 176.300 -0.163 0.000 1.136 11 R CA 1.470 57.494 56.100 -0.127 0.000 0.959 11 R CB -0.051 30.186 30.300 -0.106 0.000 0.856 11 R HN 0.328 nan 8.270 nan 0.000 0.437 12 Q N -0.678 118.955 119.800 -0.279 0.000 2.297 12 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 12 Q C 1.627 177.528 176.000 -0.165 0.000 0.962 12 Q CA 1.897 57.532 55.803 -0.280 0.000 0.879 12 Q CB 0.515 28.957 28.738 -0.493 0.000 0.947 12 Q HN 0.603 nan 8.270 nan 0.000 0.462 13 T N -3.611 110.863 114.554 -0.132 0.000 2.959 13 T HA 0.059 4.409 4.350 0.000 0.000 0.254 13 T C 0.792 175.471 174.700 -0.035 0.000 1.003 13 T CA 0.267 62.322 62.100 -0.075 0.000 0.950 13 T CB -0.074 68.752 68.868 -0.069 0.000 1.090 13 T HN 0.151 nan 8.240 nan 0.000 0.503 14 S N 2.940 118.623 115.700 -0.029 0.000 3.480 14 S HA -0.015 4.455 4.470 0.000 0.000 0.411 14 S C 0.131 174.745 174.600 0.023 0.000 1.164 14 S CA -0.362 57.845 58.200 0.011 0.000 1.084 14 S CB -0.233 62.968 63.200 0.002 0.000 0.759 14 S HN 0.282 nan 8.310 nan 0.000 0.515 15 R N 4.689 125.216 120.500 0.045 0.000 2.937 15 R HA 0.271 4.611 4.340 0.000 0.000 0.264 15 R C -1.758 174.607 176.300 0.109 0.000 1.334 15 R CA -2.453 53.678 56.100 0.051 0.000 1.516 15 R CB 0.512 30.827 30.300 0.026 0.000 1.187 15 R HN 0.584 nan 8.270 nan 0.000 0.609 16 P HA -0.117 nan 4.420 nan 0.000 0.225 16 P C 0.232 177.685 177.300 0.255 0.000 1.148 16 P CA 0.970 64.180 63.100 0.184 0.000 0.779 16 P CB 0.384 32.139 31.700 0.091 0.000 0.780 17 D N -0.570 119.941 120.400 0.185 0.000 2.355 17 D HA 0.001 4.641 4.640 0.000 0.000 0.218 17 D C 0.481 176.908 176.300 0.211 0.000 1.004 17 D CA 0.167 54.283 54.000 0.192 0.000 0.880 17 D CB -0.327 40.536 40.800 0.105 0.000 0.911 17 D HN 0.051 nan 8.370 nan 0.000 0.528 18 V N 2.287 122.285 119.914 0.141 0.000 2.328 18 V HA 0.215 4.335 4.120 0.000 0.000 0.278 18 V C 0.385 176.252 176.094 -0.379 0.000 1.021 18 V CA -1.131 61.145 62.300 -0.040 0.000 0.838 18 V CB 1.826 33.624 31.823 -0.041 0.000 0.999 18 V HN 0.114 nan 8.190 nan 0.000 0.447 19 I N 8.141 128.362 120.570 -0.581 0.000 2.598 19 I HA 0.206 4.376 4.170 0.000 0.000 0.284 19 I C -1.397 174.218 176.117 -0.837 0.000 1.140 19 I CA -1.403 59.128 61.300 -1.282 0.000 1.420 19 I CB 1.493 38.965 38.000 -0.880 0.000 1.387 19 I HN 0.486 nan 8.210 nan 0.000 0.553 20 P HA 0.058 nan 4.420 nan 0.000 0.225 20 P C -0.171 176.949 177.300 -0.299 0.000 1.768 20 P CA -0.166 62.694 63.100 -0.399 0.000 0.943 20 P CB -0.515 31.049 31.700 -0.226 0.000 1.936 21 T N 1.975 116.348 114.554 -0.301 0.000 2.916 21 T HA 0.072 4.422 4.350 0.000 0.000 0.303 21 T C 0.543 175.170 174.700 -0.122 0.000 1.025 21 T CA 0.244 62.223 62.100 -0.200 0.000 1.142 21 T CB 0.189 68.946 68.868 -0.185 0.000 0.947 21 T HN 0.373 nan 8.240 nan 0.000 0.544 22 Q N 3.438 123.187 119.800 -0.086 0.000 2.523 22 Q HA 0.578 4.918 4.340 0.000 0.000 0.251 22 Q C -0.140 175.836 176.000 -0.041 0.000 1.033 22 Q CA -0.984 54.787 55.803 -0.055 0.000 0.746 22 Q CB 0.713 29.427 28.738 -0.040 0.000 1.189 22 Q HN 0.639 nan 8.270 nan 0.000 0.508 23 R N 1.074 121.551 120.500 -0.038 0.000 3.535 23 R HA -0.121 4.219 4.340 0.000 0.000 0.487 23 R C -0.902 175.381 176.300 -0.028 0.000 0.901 23 R CA 1.029 57.112 56.100 -0.028 0.000 1.245 23 R CB -2.060 28.227 30.300 -0.021 0.000 1.949 23 R HN 0.976 nan 8.270 nan 0.000 0.493 24 D N -0.814 119.563 120.400 -0.039 0.000 2.907 24 D HA -0.182 4.458 4.640 0.000 0.000 0.226 24 D C -0.627 175.653 176.300 -0.033 0.000 1.141 24 D CA 1.392 55.370 54.000 -0.037 0.000 0.779 24 D CB -0.609 40.178 40.800 -0.021 0.000 1.095 24 D HN 0.476 nan 8.370 nan 0.000 0.430 25 R N 0.583 121.060 120.500 -0.039 0.000 2.540 25 R HA 0.494 4.834 4.340 0.000 0.000 0.287 25 R C -2.218 174.051 176.300 -0.051 0.000 0.980 25 R CA -1.535 54.545 56.100 -0.033 0.000 0.966 25 R CB 1.048 31.334 30.300 -0.023 0.000 1.106 25 R HN -0.057 nan 8.270 nan 0.000 0.480 26 P HA -0.007 nan 4.420 nan 0.000 0.269 26 P C -0.130 177.138 177.300 -0.053 0.000 1.209 26 P CA -0.211 62.851 63.100 -0.062 0.000 0.776 26 P CB 0.543 32.221 31.700 -0.037 0.000 0.876 27 V N 2.326 122.190 119.914 -0.083 0.000 2.446 27 V HA 0.145 4.265 4.120 0.000 0.000 0.276 27 V C 1.128 177.249 176.094 0.045 0.000 1.030 27 V CA -0.108 62.167 62.300 -0.040 0.000 1.033 27 V CB -0.205 31.542 31.823 -0.127 0.000 0.993 27 V HN 0.680 nan 8.190 nan 0.000 0.477 28 A N 6.383 129.251 122.820 0.080 0.000 2.410 28 A HA 0.508 4.828 4.320 0.000 0.000 0.292 28 A C -0.176 177.515 177.584 0.177 0.000 1.232 28 A CA -0.163 51.937 52.037 0.106 0.000 0.893 28 A CB -0.074 18.977 19.000 0.085 0.000 1.131 28 A HN 0.661 nan 8.150 nan 0.000 0.530 29 V N 3.287 123.303 119.914 0.171 0.000 2.398 29 V HA 0.382 4.502 4.120 0.000 0.000 0.286 29 V C 0.369 176.570 176.094 0.178 0.000 1.026 29 V CA -0.349 62.084 62.300 0.221 0.000 0.868 29 V CB 1.625 33.551 31.823 0.171 0.000 0.982 29 V HN 0.847 nan 8.190 nan 0.000 0.443 30 S N 3.675 119.494 115.700 0.198 0.000 2.489 30 S HA 0.790 5.260 4.470 0.000 0.000 0.291 30 S C -0.415 174.276 174.600 0.152 0.000 1.151 30 S CA -0.577 57.711 58.200 0.146 0.000 1.082 30 S CB 1.721 64.995 63.200 0.124 0.000 1.019 30 S HN 0.512 nan 8.310 nan 0.000 0.492 31 V N 1.611 121.592 119.914 0.112 0.000 2.841 31 V HA 0.856 4.976 4.120 0.000 0.000 0.310 31 V C -0.379 175.751 176.094 0.060 0.000 1.090 31 V CA -0.678 61.680 62.300 0.098 0.000 0.930 31 V CB 1.993 33.869 31.823 0.088 0.000 1.014 31 V HN 0.803 nan 8.190 nan 0.000 0.425 32 S N 3.502 119.230 115.700 0.046 0.000 2.566 32 S HA 0.713 5.183 4.470 0.000 0.000 0.273 32 S C -1.547 173.036 174.600 -0.029 0.000 1.157 32 S CA -0.550 57.658 58.200 0.014 0.000 0.938 32 S CB 1.123 64.351 63.200 0.048 0.000 1.087 32 S HN 0.650 nan 8.310 nan 0.000 0.474 33 L N 4.738 125.867 121.223 -0.157 0.000 2.296 33 L HA 0.599 4.939 4.340 0.000 0.000 0.286 33 L C -0.221 176.414 176.870 -0.392 0.000 1.023 33 L CA -0.877 53.739 54.840 -0.373 0.000 0.812 33 L CB 1.401 42.934 42.059 -0.877 0.000 1.223 33 L HN 0.473 nan 8.230 nan 0.000 0.421 34 K N 4.360 124.635 120.400 -0.208 0.000 2.334 34 K HA 0.404 4.724 4.320 0.000 0.000 0.265 34 K C -0.782 175.683 176.600 -0.225 0.000 1.039 34 K CA -0.429 55.787 56.287 -0.119 0.000 0.920 34 K CB 1.135 33.685 32.500 0.084 0.000 1.160 34 K HN 0.227 nan 8.250 nan 0.000 0.451 35 F N 3.025 122.987 119.950 0.019 0.000 2.467 35 F HA 0.062 4.589 4.527 0.000 0.000 0.362 35 F C 1.714 177.600 175.800 0.142 0.000 1.090 35 F CA -0.314 57.746 58.000 0.099 0.000 1.202 35 F CB 0.450 39.476 39.000 0.045 0.000 1.113 35 F HN 0.348 nan 8.300 nan 0.000 0.541 36 I N 1.049 121.734 120.570 0.191 0.000 3.039 36 I HA 0.111 4.281 4.170 0.000 0.000 0.270 36 I C 0.498 176.475 176.117 -0.233 0.000 1.150 36 I CA 0.720 61.971 61.300 -0.081 0.000 1.448 36 I CB -0.540 37.301 38.000 -0.264 0.000 1.197 36 I HN 0.477 nan 8.210 nan 0.000 0.450 37 N N 0.159 118.851 118.700 -0.013 0.000 2.598 37 N HA 0.456 5.196 4.740 0.000 0.000 0.263 37 N C -1.496 174.111 175.510 0.162 0.000 1.254 37 N CA -0.357 52.615 53.050 -0.130 0.000 0.863 37 N CB 3.019 41.436 38.487 -0.117 0.000 1.586 37 N HN -0.144 nan 8.380 nan 0.000 0.491 38 I N 3.066 123.729 120.570 0.155 0.000 2.382 38 I HA 0.286 4.456 4.170 0.000 0.000 0.285 38 I C 1.174 177.327 176.117 0.060 0.000 1.007 38 I CA -0.348 60.930 61.300 -0.037 0.000 1.142 38 I CB 1.635 39.370 38.000 -0.441 0.000 1.289 38 I HN 0.422 nan 8.210 nan 0.000 0.453 39 L N 4.316 125.576 121.223 0.061 0.000 2.354 39 L HA 0.323 4.663 4.340 0.000 0.000 0.212 39 L C 0.699 177.679 176.870 0.184 0.000 1.091 39 L CA 0.647 55.567 54.840 0.133 0.000 0.828 39 L CB 0.196 42.305 42.059 0.083 0.000 0.973 39 L HN 0.604 nan 8.230 nan 0.000 0.461 40 E N -0.363 119.914 120.200 0.128 0.000 2.354 40 E HA 0.466 4.816 4.350 0.000 0.000 0.283 40 E C -1.840 174.834 176.600 0.124 0.000 0.938 40 E CA -0.346 56.156 56.400 0.170 0.000 0.777 40 E CB 2.876 32.645 29.700 0.116 0.000 1.222 40 E HN -0.262 nan 8.360 nan 0.000 0.423 41 V N 3.527 123.576 119.914 0.224 0.000 2.841 41 V HA 0.512 4.632 4.120 0.000 0.000 0.310 41 V C -0.994 175.215 176.094 0.191 0.000 1.090 41 V CA -0.828 61.596 62.300 0.207 0.000 0.930 41 V CB 2.216 34.235 31.823 0.326 0.000 1.014 41 V HN 0.641 nan 8.190 nan 0.000 0.425 42 N N 2.690 121.477 118.700 0.144 0.000 2.549 42 N HA 0.283 5.023 4.740 0.000 0.000 0.281 42 N C 0.342 175.909 175.510 0.095 0.000 1.084 42 N CA -0.305 52.812 53.050 0.110 0.000 0.862 42 N CB 2.281 40.819 38.487 0.086 0.000 1.333 42 N HN 0.807 nan 8.380 nan 0.000 0.523 43 E N 3.221 123.472 120.200 0.084 0.000 2.285 43 E HA 0.011 4.361 4.350 0.000 0.000 0.194 43 E C 1.320 177.948 176.600 0.047 0.000 0.997 43 E CA 0.455 56.892 56.400 0.062 0.000 0.845 43 E CB 0.382 30.111 29.700 0.049 0.000 0.782 43 E HN 0.572 nan 8.360 nan 0.000 0.491 44 I N 0.799 121.397 120.570 0.047 0.000 2.233 44 I HA -0.174 3.996 4.170 0.000 0.000 0.243 44 I C 2.613 178.754 176.117 0.040 0.000 1.093 44 I CA 1.588 62.911 61.300 0.038 0.000 1.380 44 I CB -1.507 36.514 38.000 0.035 0.000 1.067 44 I HN 0.188 nan 8.210 nan 0.000 0.413 45 T N -2.460 112.123 114.554 0.048 0.000 3.081 45 T HA 0.059 4.409 4.350 0.000 0.000 0.255 45 T C 0.776 175.510 174.700 0.055 0.000 1.113 45 T CA -0.055 62.074 62.100 0.047 0.000 1.082 45 T CB -0.258 68.638 68.868 0.046 0.000 0.939 45 T HN 0.227 nan 8.240 nan 0.000 0.506 46 N N 2.144 120.882 118.700 0.063 0.000 2.708 46 N HA -0.121 4.619 4.740 0.000 0.000 0.255 46 N C -1.075 174.489 175.510 0.090 0.000 1.046 46 N CA 0.762 53.856 53.050 0.074 0.000 0.715 46 N CB -1.179 37.346 38.487 0.063 0.000 0.895 46 N HN 0.766 nan 8.380 nan 0.000 0.545 47 E N -0.645 119.613 120.200 0.096 0.000 2.293 47 E HA 0.644 4.994 4.350 0.000 0.000 0.270 47 E C -0.267 176.401 176.600 0.114 0.000 0.879 47 E CA -1.013 55.448 56.400 0.103 0.000 0.756 47 E CB 2.454 32.199 29.700 0.075 0.000 1.208 47 E HN 0.138 nan 8.360 nan 0.000 0.428 48 V N -0.847 119.146 119.914 0.132 0.000 2.876 48 V HA 0.631 4.751 4.120 0.000 0.000 0.312 48 V C -1.099 175.068 176.094 0.121 0.000 1.085 48 V CA -0.832 61.531 62.300 0.104 0.000 0.945 48 V CB 2.143 33.999 31.823 0.054 0.000 1.017 48 V HN 0.607 nan 8.190 nan 0.000 0.428 49 D N 2.226 122.669 120.400 0.071 0.000 2.408 49 D HA 0.715 5.355 4.640 0.000 0.000 0.243 49 D C -0.953 175.406 176.300 0.099 0.000 1.075 49 D CA -0.051 53.994 54.000 0.075 0.000 0.832 49 D CB 1.856 42.684 40.800 0.046 0.000 1.162 49 D HN 0.624 nan 8.370 nan 0.000 0.515 50 V N 2.993 123.034 119.914 0.211 0.000 2.962 50 V HA 0.530 4.650 4.120 0.000 0.000 0.313 50 V C -0.342 175.930 176.094 0.296 0.000 1.099 50 V CA -0.879 61.600 62.300 0.298 0.000 0.971 50 V CB 2.362 34.476 31.823 0.485 0.000 1.028 50 V HN 0.366 nan 8.190 nan 0.000 0.430 51 V N 4.259 124.325 119.914 0.254 0.000 2.487 51 V HA 0.715 4.835 4.120 0.000 0.000 0.298 51 V C -0.790 175.422 176.094 0.196 0.000 1.028 51 V CA -0.469 61.888 62.300 0.094 0.000 0.860 51 V CB 1.213 33.055 31.823 0.031 0.000 0.991 51 V HN 0.805 nan 8.190 nan 0.000 0.427 52 F N 1.530 121.504 119.950 0.041 0.000 2.645 52 F HA 0.796 5.323 4.527 0.000 0.000 0.310 52 F C -1.564 174.276 175.800 0.067 0.000 1.102 52 F CA -1.483 56.449 58.000 -0.112 0.000 0.952 52 F CB 1.264 40.045 39.000 -0.365 0.000 1.326 52 F HN 0.310 nan 8.300 nan 0.000 0.456 53 W N 2.359 123.706 121.300 0.079 0.000 2.331 53 W HA 0.423 5.083 4.660 0.000 0.000 0.306 53 W C -0.179 176.392 176.519 0.086 0.000 1.162 53 W CA -0.948 56.400 57.345 0.005 0.000 1.232 53 W CB 1.103 30.551 29.460 -0.020 0.000 1.235 53 W HN 0.707 nan 8.180 nan 0.000 0.479 54 Q N 3.074 123.038 119.800 0.272 0.000 2.571 54 Q HA 0.081 4.421 4.340 0.000 0.000 0.222 54 Q C 0.113 176.166 176.000 0.088 0.000 1.167 54 Q CA -0.202 55.729 55.803 0.214 0.000 0.966 54 Q CB 0.474 29.356 28.738 0.240 0.000 1.274 54 Q HN 0.477 nan 8.270 nan 0.000 0.552 55 Q N 2.599 122.466 119.800 0.111 0.000 2.281 55 Q HA 0.119 4.459 4.340 0.000 0.000 0.267 55 Q C -1.146 174.922 176.000 0.113 0.000 1.053 55 Q CA 0.427 56.284 55.803 0.091 0.000 0.905 55 Q CB 0.647 29.453 28.738 0.114 0.000 1.195 55 Q HN 0.460 nan 8.270 nan 0.000 0.398 56 T N 3.258 117.900 114.554 0.147 0.000 2.848 56 T HA 0.472 4.822 4.350 0.000 0.000 0.285 56 T C -0.801 174.104 174.700 0.341 0.000 0.995 56 T CA -0.561 61.707 62.100 0.281 0.000 0.970 56 T CB 1.909 71.006 68.868 0.382 0.000 0.976 56 T HN 0.442 nan 8.240 nan 0.000 0.441 57 T N 3.127 117.912 114.554 0.385 0.000 2.952 57 T HA 0.724 5.074 4.350 0.000 0.000 0.305 57 T C -1.732 173.238 174.700 0.451 0.000 1.064 57 T CA -0.735 61.504 62.100 0.230 0.000 1.008 57 T CB 0.886 69.826 68.868 0.120 0.000 1.078 57 T HN 0.775 nan 8.240 nan 0.000 0.459 58 W N 1.520 122.885 121.300 0.109 0.000 2.926 58 W HA 0.735 5.395 4.660 0.000 0.000 0.361 58 W C -1.449 175.130 176.519 0.100 0.000 1.195 58 W CA -0.976 56.442 57.345 0.122 0.000 1.177 58 W CB 0.500 30.082 29.460 0.203 0.000 1.453 58 W HN 0.595 nan 8.180 nan 0.000 0.571 59 S N 1.344 117.210 115.700 0.277 0.000 2.473 59 S HA 0.483 4.953 4.470 0.000 0.000 0.307 59 S C -1.672 173.068 174.600 0.233 0.000 1.094 59 S CA -0.369 57.897 58.200 0.111 0.000 1.070 59 S CB 1.250 64.493 63.200 0.072 0.000 1.019 59 S HN 0.548 nan 8.310 nan 0.000 0.480 60 D N 2.946 123.427 120.400 0.135 0.000 2.421 60 D HA 0.359 4.999 4.640 0.000 0.000 0.254 60 D C 0.703 177.043 176.300 0.066 0.000 1.238 60 D CA -0.475 53.617 54.000 0.153 0.000 0.919 60 D CB 1.051 42.025 40.800 0.290 0.000 1.152 60 D HN 0.636 nan 8.370 nan 0.000 0.552 61 R N 0.532 121.051 120.500 0.032 0.000 2.235 61 R HA -0.024 4.316 4.340 0.000 0.000 0.213 61 R C 1.902 178.214 176.300 0.020 0.000 1.059 61 R CA 1.352 57.458 56.100 0.009 0.000 0.997 61 R CB 0.099 30.395 30.300 -0.005 0.000 0.884 61 R HN 0.457 nan 8.270 nan 0.000 0.462 62 T N -1.437 113.134 114.554 0.029 0.000 3.051 62 T HA -0.030 4.320 4.350 0.000 0.000 0.269 62 T C 1.619 176.354 174.700 0.058 0.000 1.127 62 T CA 0.804 62.923 62.100 0.033 0.000 1.107 62 T CB -0.066 68.814 68.868 0.021 0.000 0.898 62 T HN 0.167 nan 8.240 nan 0.000 0.517 63 L N 0.403 121.677 121.223 0.084 0.000 2.446 63 L HA 0.414 4.754 4.340 0.000 0.000 0.219 63 L C 1.817 178.822 176.870 0.224 0.000 1.116 63 L CA -0.224 54.700 54.840 0.139 0.000 0.844 63 L CB -0.610 41.538 42.059 0.148 0.000 0.970 63 L HN 0.290 nan 8.230 nan 0.000 0.457 64 A N 0.744 123.630 122.820 0.110 0.000 2.483 64 A HA 0.208 4.528 4.320 0.000 0.000 0.238 64 A C -0.759 176.930 177.584 0.176 0.000 1.070 64 A CA 0.082 52.138 52.037 0.031 0.000 0.770 64 A CB -0.190 18.776 19.000 -0.056 0.000 1.008 64 A HN 0.416 nan 8.150 nan 0.000 0.497 65 W N 1.404 122.679 121.300 -0.041 0.000 3.083 65 W HA 0.563 5.223 4.660 0.000 0.000 0.333 65 W C -0.760 175.799 176.519 0.066 0.000 1.217 65 W CA -1.154 56.168 57.345 -0.038 0.000 1.170 65 W CB 0.923 30.276 29.460 -0.178 0.000 1.437 65 W HN 0.530 nan 8.180 nan 0.000 0.557 66 N N 1.479 120.399 118.700 0.367 0.000 2.405 66 N HA 0.103 4.843 4.740 0.000 0.000 0.260 66 N C 0.255 175.989 175.510 0.374 0.000 1.152 66 N CA 0.525 53.734 53.050 0.264 0.000 0.948 66 N CB 1.091 39.755 38.487 0.296 0.000 1.111 66 N HN 0.565 nan 8.380 nan 0.000 0.485 67 S N 1.091 116.847 115.700 0.093 0.000 2.561 67 S HA 0.120 4.590 4.470 0.000 0.000 0.245 67 S C 1.266 175.882 174.600 0.025 0.000 1.001 67 S CA -0.546 57.748 58.200 0.157 0.000 1.002 67 S CB 0.074 63.263 63.200 -0.019 0.000 0.805 67 S HN 0.350 nan 8.310 nan 0.000 0.458 68 S N 2.169 117.823 115.700 -0.076 0.000 2.383 68 S HA -0.073 4.397 4.470 0.000 0.000 0.229 68 S C 0.801 175.042 174.600 -0.598 0.000 1.030 68 S CA 0.992 58.966 58.200 -0.376 0.000 1.002 68 S CB -0.296 62.600 63.200 -0.506 0.000 0.829 68 S HN 0.783 nan 8.310 nan 0.000 0.467 69 H N -0.428 118.674 119.070 0.053 0.000 2.665 69 H HA 0.476 5.032 4.556 0.000 0.000 0.248 69 H C -0.562 174.804 175.328 0.064 0.000 1.175 69 H CA -0.172 55.895 56.048 0.032 0.000 0.952 69 H CB 0.388 30.141 29.762 -0.014 0.000 1.883 69 H HN 0.112 nan 8.280 nan 0.000 0.623 70 S N 1.341 117.155 115.700 0.190 0.000 2.599 70 S HA 0.433 4.903 4.470 0.000 0.000 0.287 70 S C -2.598 172.157 174.600 0.259 0.000 1.105 70 S CA -1.268 57.088 58.200 0.261 0.000 0.899 70 S CB 2.613 66.087 63.200 0.457 0.000 1.100 70 S HN -0.016 nan 8.310 nan 0.000 0.482 71 P HA 0.054 nan 4.420 nan 0.000 0.264 71 P C -0.009 177.531 177.300 0.400 0.000 1.183 71 P CA 0.247 63.489 63.100 0.236 0.000 0.763 71 P CB 0.299 32.105 31.700 0.176 0.000 0.807 72 D N 1.862 122.421 120.400 0.264 0.000 2.369 72 D HA -0.006 4.634 4.640 0.000 0.000 0.211 72 D C -0.049 176.379 176.300 0.213 0.000 1.077 72 D CA 0.442 54.556 54.000 0.192 0.000 0.842 72 D CB 0.444 41.249 40.800 0.008 0.000 0.947 72 D HN 0.416 nan 8.370 nan 0.000 0.509 73 Q N -0.153 119.834 119.800 0.312 0.000 2.377 73 Q HA 0.543 4.883 4.340 0.000 0.000 0.279 73 Q C -1.230 174.915 176.000 0.242 0.000 1.049 73 Q CA -1.083 54.884 55.803 0.272 0.000 0.825 73 Q CB 3.354 32.160 28.738 0.114 0.000 1.401 73 Q HN 0.090 nan 8.270 nan 0.000 0.404 74 V N -1.999 118.035 119.914 0.199 0.000 3.049 74 V HA 0.690 4.810 4.120 0.000 0.000 0.309 74 V C -0.649 175.469 176.094 0.040 0.000 1.148 74 V CA -0.829 61.511 62.300 0.068 0.000 0.990 74 V CB 2.130 33.929 31.823 -0.039 0.000 1.039 74 V HN 0.683 nan 8.190 nan 0.000 0.430 75 S N 1.743 117.449 115.700 0.009 0.000 2.513 75 S HA 0.743 5.213 4.470 0.000 0.000 0.276 75 S C -0.302 174.289 174.600 -0.014 0.000 1.254 75 S CA -0.447 57.753 58.200 -0.000 0.000 1.053 75 S CB 1.159 64.355 63.200 -0.006 0.000 0.958 75 S HN 0.851 nan 8.310 nan 0.000 0.491 76 V N 5.473 125.379 119.914 -0.014 0.000 2.638 76 V HA 0.398 4.518 4.120 0.000 0.000 0.306 76 V C -2.496 173.577 176.094 -0.035 0.000 1.052 76 V CA -2.397 59.888 62.300 -0.025 0.000 0.885 76 V CB 1.715 33.527 31.823 -0.018 0.000 0.999 76 V HN 0.586 nan 8.190 nan 0.000 0.424 77 P HA 0.164 nan 4.420 nan 0.000 0.264 77 P C 1.157 178.407 177.300 -0.083 0.000 1.193 77 P CA 0.030 63.099 63.100 -0.053 0.000 0.763 77 P CB 0.451 32.127 31.700 -0.040 0.000 0.810 78 I N 1.083 121.565 120.570 -0.148 0.000 2.700 78 I HA -0.204 3.966 4.170 0.000 0.000 0.261 78 I C 1.656 177.697 176.117 -0.127 0.000 1.219 78 I CA 1.608 62.781 61.300 -0.212 0.000 1.463 78 I CB -0.914 36.807 38.000 -0.464 0.000 1.092 78 I HN 0.221 nan 8.210 nan 0.000 0.452 79 S N 0.406 116.052 115.700 -0.091 0.000 2.469 79 S HA -0.071 4.399 4.470 0.000 0.000 0.238 79 S C 1.755 176.336 174.600 -0.032 0.000 0.998 79 S CA 1.214 59.379 58.200 -0.057 0.000 0.957 79 S CB -0.613 62.560 63.200 -0.045 0.000 0.764 79 S HN 0.529 nan 8.310 nan 0.000 0.514 80 S N 0.804 116.487 115.700 -0.029 0.000 2.556 80 S HA 0.463 4.933 4.470 0.000 0.000 0.216 80 S C 0.121 174.736 174.600 0.025 0.000 0.970 80 S CA -0.305 57.889 58.200 -0.010 0.000 0.912 80 S CB -0.190 62.996 63.200 -0.023 0.000 0.790 80 S HN 0.436 nan 8.310 nan 0.000 0.504 81 L N -0.059 121.188 121.223 0.040 0.000 2.354 81 L HA 0.528 4.868 4.340 0.000 0.000 0.264 81 L C -0.744 176.223 176.870 0.162 0.000 1.008 81 L CA -1.004 53.914 54.840 0.129 0.000 0.819 81 L CB 1.395 43.545 42.059 0.151 0.000 1.339 81 L HN 0.306 nan 8.230 nan 0.000 0.420 82 W N 2.875 124.221 121.300 0.078 0.000 2.210 82 W HA 0.467 5.127 4.660 0.000 0.000 0.330 82 W C -1.054 175.477 176.519 0.021 0.000 1.334 82 W CA 0.135 57.496 57.345 0.027 0.000 1.227 82 W CB 0.723 30.188 29.460 0.009 0.000 1.178 82 W HN 0.096 nan 8.180 nan 0.000 0.560 83 V N 8.372 127.641 119.914 -1.074 0.000 2.709 83 V HA 0.354 4.474 4.120 0.000 0.000 0.308 83 V C -1.871 173.045 176.094 -1.963 0.000 1.062 83 V CA -2.172 59.374 62.300 -1.256 0.000 0.901 83 V CB 2.014 33.500 31.823 -0.561 0.000 1.003 83 V HN 0.460 nan 8.190 nan 0.000 0.425 84 P HA 0.125 nan 4.420 nan 0.000 0.268 84 P C -0.561 176.411 177.300 -0.547 0.000 1.205 84 P CA -0.086 62.303 63.100 -1.185 0.000 0.771 84 P CB 0.351 31.644 31.700 -0.678 0.000 0.858 85 D N 3.370 123.640 120.400 -0.217 0.000 2.994 85 D HA 0.054 4.694 4.640 0.000 0.000 0.240 85 D C -0.070 176.269 176.300 0.066 0.000 1.195 85 D CA -0.056 53.922 54.000 -0.037 0.000 0.957 85 D CB -0.657 40.215 40.800 0.119 0.000 1.105 85 D HN 0.250 nan 8.370 nan 0.000 0.477 86 L N 0.429 121.664 121.223 0.019 0.000 2.426 86 L HA 0.489 4.829 4.340 0.000 0.000 0.271 86 L C 0.588 177.517 176.870 0.098 0.000 1.169 86 L CA -0.408 54.495 54.840 0.104 0.000 0.836 86 L CB 0.905 43.020 42.059 0.093 0.000 1.112 86 L HN 0.282 nan 8.230 nan 0.000 0.465 87 A N 2.242 125.159 122.820 0.163 0.000 2.515 87 A HA 0.802 5.122 4.320 0.000 0.000 0.298 87 A C -0.741 176.964 177.584 0.201 0.000 1.059 87 A CA -0.563 51.514 52.037 0.067 0.000 0.698 87 A CB 1.654 20.543 19.000 -0.185 0.000 1.289 87 A HN 0.730 nan 8.150 nan 0.000 0.404 88 A N 0.765 123.697 122.820 0.187 0.000 2.269 88 A HA 0.553 4.873 4.320 0.000 0.000 0.302 88 A C 0.007 177.777 177.584 0.310 0.000 1.266 88 A CA -0.316 51.916 52.037 0.326 0.000 0.894 88 A CB -0.346 18.940 19.000 0.476 0.000 1.147 88 A HN 0.834 nan 8.150 nan 0.000 0.537 89 Y N 1.953 122.382 120.300 0.214 0.000 2.421 89 Y HA -0.148 4.402 4.550 0.000 0.000 0.292 89 Y C 1.962 177.975 175.900 0.188 0.000 1.136 89 Y CA 1.922 60.160 58.100 0.230 0.000 1.255 89 Y CB 0.032 38.630 38.460 0.230 0.000 0.991 89 Y HN 0.826 nan 8.280 nan 0.000 0.552 90 N N -0.134 118.787 118.700 0.367 0.000 2.238 90 N HA 0.216 4.956 4.740 0.000 0.000 0.222 90 N C 0.049 175.762 175.510 0.338 0.000 1.133 90 N CA 0.293 53.524 53.050 0.301 0.000 0.854 90 N CB -0.174 38.465 38.487 0.253 0.000 1.041 90 N HN 0.035 nan 8.380 nan 0.000 0.510 91 A N 1.277 124.272 122.820 0.291 0.000 2.440 91 A HA 0.406 4.726 4.320 0.000 0.000 0.251 91 A C 1.093 178.646 177.584 -0.051 0.000 1.089 91 A CA -0.521 51.528 52.037 0.020 0.000 0.779 91 A CB -0.133 18.828 19.000 -0.065 0.000 1.022 91 A HN 0.507 nan 8.150 nan 0.000 0.492 92 I N 0.144 120.638 120.570 -0.127 0.000 4.050 92 I HA 0.316 4.486 4.170 0.000 0.000 0.327 92 I C 0.280 176.326 176.117 -0.118 0.000 1.473 92 I CA 0.162 61.413 61.300 -0.082 0.000 1.124 92 I CB -0.117 37.864 38.000 -0.031 0.000 1.129 92 I HN 0.447 nan 8.210 nan 0.000 0.428 93 S N 0.777 116.370 115.700 -0.178 0.000 2.588 93 S HA 0.506 4.976 4.470 0.000 0.000 0.275 93 S C -0.567 173.933 174.600 -0.167 0.000 1.130 93 S CA -0.950 57.157 58.200 -0.154 0.000 0.855 93 S CB 1.778 64.887 63.200 -0.151 0.000 1.116 93 S HN 0.368 nan 8.310 nan 0.000 0.472 94 K N 0.707 121.027 120.400 -0.133 0.000 2.382 94 K HA 0.345 4.665 4.320 0.000 0.000 0.275 94 K C -2.530 173.997 176.600 -0.121 0.000 1.009 94 K CA -1.231 54.980 56.287 -0.126 0.000 0.970 94 K CB -0.531 31.905 32.500 -0.107 0.000 0.934 94 K HN 0.392 nan 8.250 nan 0.000 0.479 95 P HA -0.059 nan 4.420 nan 0.000 0.262 95 P C -0.990 176.256 177.300 -0.089 0.000 1.199 95 P CA 0.345 63.393 63.100 -0.087 0.000 0.763 95 P CB 0.552 32.227 31.700 -0.042 0.000 0.790 96 E N 3.147 123.285 120.200 -0.104 0.000 2.044 96 E HA 0.236 4.586 4.350 0.000 0.000 0.282 96 E C -0.637 175.904 176.600 -0.097 0.000 1.031 96 E CA -0.761 55.587 56.400 -0.088 0.000 0.824 96 E CB 0.607 30.258 29.700 -0.081 0.000 1.076 96 E HN 0.171 nan 8.360 nan 0.000 0.395 97 V N 7.111 126.983 119.914 -0.070 0.000 2.427 97 V HA 0.021 4.141 4.120 0.000 0.000 0.268 97 V C 1.192 177.254 176.094 -0.054 0.000 1.046 97 V CA 0.101 62.362 62.300 -0.064 0.000 0.970 97 V CB 0.872 32.683 31.823 -0.019 0.000 1.001 97 V HN 0.793 nan 8.190 nan 0.000 0.476 98 L N 3.858 125.043 121.223 -0.064 0.000 2.529 98 L HA 0.141 4.481 4.340 0.000 0.000 0.223 98 L C 1.082 177.927 176.870 -0.042 0.000 1.113 98 L CA 0.334 55.148 54.840 -0.044 0.000 0.861 98 L CB -0.158 41.882 42.059 -0.032 0.000 1.012 98 L HN 0.822 nan 8.230 nan 0.000 0.461 99 T N -3.325 111.197 114.554 -0.054 0.000 2.942 99 T HA 0.546 4.896 4.350 0.000 0.000 0.289 99 T C -2.639 172.043 174.700 -0.029 0.000 1.044 99 T CA -2.131 59.932 62.100 -0.062 0.000 1.023 99 T CB 1.269 70.062 68.868 -0.124 0.000 1.123 99 T HN -0.278 nan 8.240 nan 0.000 0.512 100 P HA 0.152 nan 4.420 nan 0.000 0.262 100 P C -0.507 176.821 177.300 0.047 0.000 1.182 100 P CA -0.052 63.047 63.100 -0.001 0.000 0.761 100 P CB 0.124 31.815 31.700 -0.016 0.000 0.795 101 Q N 2.395 122.233 119.800 0.063 0.000 3.027 101 Q HA 0.259 4.599 4.340 0.000 0.000 0.260 101 Q C -0.462 175.574 176.000 0.059 0.000 1.379 101 Q CA 0.023 55.902 55.803 0.126 0.000 1.038 101 Q CB -0.307 28.472 28.738 0.069 0.000 1.578 101 Q HN 0.412 nan 8.270 nan 0.000 0.571 102 L N 0.421 121.715 121.223 0.119 0.000 2.362 102 L HA 0.816 5.156 4.340 0.000 0.000 0.271 102 L C -0.424 176.520 176.870 0.124 0.000 1.002 102 L CA -1.056 53.814 54.840 0.050 0.000 0.818 102 L CB 1.793 43.866 42.059 0.024 0.000 1.298 102 L HN 0.256 nan 8.230 nan 0.000 0.420 103 A N 2.182 125.026 122.820 0.041 0.000 2.337 103 A HA 0.819 5.139 4.320 0.000 0.000 0.331 103 A C -0.748 176.848 177.584 0.019 0.000 1.137 103 A CA -0.611 51.473 52.037 0.079 0.000 0.807 103 A CB 1.509 20.507 19.000 -0.004 0.000 1.250 103 A HN 0.688 nan 8.150 nan 0.000 0.468 104 R N 0.755 121.256 120.500 0.003 0.000 2.265 104 R HA 0.560 4.900 4.340 0.000 0.000 0.319 104 R C -1.428 174.850 176.300 -0.036 0.000 1.006 104 R CA -0.025 56.069 56.100 -0.010 0.000 0.880 104 R CB 0.929 31.218 30.300 -0.017 0.000 1.077 104 R HN 0.436 nan 8.270 nan 0.000 0.454 105 V N 5.617 125.545 119.914 0.023 0.000 2.409 105 V HA 0.396 4.516 4.120 0.000 0.000 0.291 105 V C -0.285 175.883 176.094 0.123 0.000 1.020 105 V CA -0.903 61.428 62.300 0.052 0.000 0.848 105 V CB 1.753 33.656 31.823 0.133 0.000 0.990 105 V HN 0.519 nan 8.190 nan 0.000 0.430 106 V N 3.821 123.721 119.914 -0.022 0.000 2.743 106 V HA 0.209 4.329 4.120 0.000 0.000 0.301 106 V C 1.576 177.393 176.094 -0.461 0.000 1.057 106 V CA 0.426 62.644 62.300 -0.137 0.000 1.006 106 V CB 1.781 33.520 31.823 -0.141 0.000 1.024 106 V HN 1.066 nan 8.190 nan 0.000 0.473 107 S N 1.318 116.492 115.700 -0.877 0.000 2.469 107 S HA -0.173 4.297 4.470 0.000 0.000 0.238 107 S C 1.126 175.200 174.600 -0.878 0.000 0.998 107 S CA 1.255 58.396 58.200 -1.765 0.000 0.957 107 S CB -0.493 61.714 63.200 -1.656 0.000 0.764 107 S HN 0.968 nan 8.310 nan 0.000 0.514 108 D N 0.125 120.239 120.400 -0.477 0.000 2.340 108 D HA 0.263 4.903 4.640 0.000 0.000 0.220 108 D C 1.403 177.591 176.300 -0.186 0.000 1.039 108 D CA 0.597 54.433 54.000 -0.275 0.000 0.866 108 D CB -0.624 40.062 40.800 -0.189 0.000 0.913 108 D HN 0.601 nan 8.370 nan 0.000 0.523 109 G N -0.285 108.399 108.800 -0.193 0.000 2.176 109 G HA2 -0.239 3.721 3.960 0.000 0.000 0.232 109 G HA3 -0.239 3.721 3.960 0.000 0.000 0.232 109 G C -0.117 174.717 174.900 -0.110 0.000 0.986 109 G CA -0.268 44.777 45.100 -0.091 0.000 0.643 109 G HN 0.290 nan 8.290 nan 0.000 0.522 110 E N 0.280 120.393 120.200 -0.144 0.000 2.360 110 E HA 0.480 4.830 4.350 0.000 0.000 0.269 110 E C 0.261 176.708 176.600 -0.256 0.000 1.022 110 E CA -0.034 56.260 56.400 -0.177 0.000 0.887 110 E CB 1.892 31.512 29.700 -0.133 0.000 0.990 110 E HN 0.309 nan 8.360 nan 0.000 0.426 111 V N 3.757 123.394 119.914 -0.462 0.000 2.604 111 V HA 0.333 4.453 4.120 0.000 0.000 0.305 111 V C -0.544 175.211 176.094 -0.564 0.000 1.043 111 V CA -1.004 60.922 62.300 -0.623 0.000 0.888 111 V CB 1.851 32.978 31.823 -1.159 0.000 0.995 111 V HN 0.424 nan 8.190 nan 0.000 0.429 112 L N 5.116 126.153 121.223 -0.310 0.000 2.343 112 L HA 0.633 4.973 4.340 0.000 0.000 0.278 112 L C -1.477 175.390 176.870 -0.005 0.000 0.996 112 L CA -0.345 54.408 54.840 -0.145 0.000 0.831 112 L CB 1.267 43.283 42.059 -0.071 0.000 1.232 112 L HN 0.656 nan 8.230 nan 0.000 0.413 113 Y N 6.020 126.284 120.300 -0.059 0.000 2.341 113 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 113 Y C -0.767 175.170 175.900 0.062 0.000 0.965 113 Y CA -1.363 56.765 58.100 0.046 0.000 1.108 113 Y CB 1.854 40.446 38.460 0.221 0.000 1.180 113 Y HN 0.739 nan 8.280 nan 0.000 0.458 114 M N 10.141 129.515 119.600 -0.378 0.000 3.093 114 M HA 0.357 4.837 4.480 0.000 0.000 0.336 114 M C -2.962 173.064 176.300 -0.457 0.000 1.637 114 M CA -1.576 53.522 55.300 -0.338 0.000 0.543 114 M CB 0.750 33.241 32.600 -0.182 0.000 1.571 114 M HN 0.349 nan 8.290 nan 0.000 0.431 115 P HA 0.155 nan 4.420 nan 0.000 0.274 115 P C -0.633 176.527 177.300 -0.233 0.000 1.231 115 P CA -0.042 62.799 63.100 -0.431 0.000 0.790 115 P CB 1.407 32.834 31.700 -0.455 0.000 0.951 116 S N 1.911 117.509 115.700 -0.170 0.000 2.489 116 S HA 0.465 4.935 4.470 0.000 0.000 0.277 116 S C -0.180 174.331 174.600 -0.148 0.000 1.230 116 S CA -0.631 57.566 58.200 -0.004 0.000 1.053 116 S CB -0.623 62.627 63.200 0.083 0.000 0.955 116 S HN 0.258 nan 8.310 nan 0.000 0.488 117 I N 4.600 124.962 120.570 -0.347 0.000 2.498 117 I HA 0.452 4.622 4.170 0.000 0.000 0.290 117 I C 0.094 175.886 176.117 -0.542 0.000 1.032 117 I CA -0.718 60.287 61.300 -0.492 0.000 1.073 117 I CB 1.969 39.570 38.000 -0.665 0.000 1.251 117 I HN 0.511 nan 8.210 nan 0.000 0.426 118 R N 5.826 126.158 120.500 -0.280 0.000 2.294 118 R HA 0.550 4.890 4.340 0.000 0.000 0.319 118 R C -1.046 175.169 176.300 -0.141 0.000 0.984 118 R CA -0.272 55.726 56.100 -0.169 0.000 0.861 118 R CB 1.410 31.658 30.300 -0.086 0.000 1.104 118 R HN 0.707 nan 8.270 nan 0.000 0.451 119 Q N 2.929 122.684 119.800 -0.075 0.000 2.435 119 Q HA 0.351 4.691 4.340 0.000 0.000 0.282 119 Q C -1.431 174.364 176.000 -0.342 0.000 1.020 119 Q CA -0.854 54.818 55.803 -0.218 0.000 0.820 119 Q CB 2.093 30.689 28.738 -0.236 0.000 1.436 119 Q HN 0.559 nan 8.270 nan 0.000 0.395 120 R N 1.418 121.624 120.500 -0.490 0.000 2.604 120 R HA 0.641 4.981 4.340 0.000 0.000 0.287 120 R C -1.139 174.783 176.300 -0.630 0.000 0.970 120 R CA -0.290 55.597 56.100 -0.355 0.000 0.946 120 R CB 1.102 31.312 30.300 -0.149 0.000 1.127 120 R HN 0.375 nan 8.270 nan 0.000 0.473 121 F N -0.714 119.272 119.950 0.061 0.000 2.599 121 F HA 0.315 4.842 4.527 0.000 0.000 0.311 121 F C 0.268 176.099 175.800 0.051 0.000 1.076 121 F CA -0.954 57.082 58.000 0.060 0.000 0.937 121 F CB 2.150 41.188 39.000 0.064 0.000 1.282 121 F HN 0.285 nan 8.300 nan 0.000 0.460 122 S N 1.984 117.836 115.700 0.254 0.000 2.429 122 S HA 0.800 5.270 4.470 0.000 0.000 0.302 122 S C -0.680 174.017 174.600 0.161 0.000 1.115 122 S CA -0.272 58.027 58.200 0.165 0.000 1.095 122 S CB -0.003 63.272 63.200 0.124 0.000 0.987 122 S HN 0.967 nan 8.310 nan 0.000 0.474 123 c N 2.427 121.103 118.600 0.127 0.000 3.259 123 c HA 0.565 5.135 4.570 0.000 0.000 0.344 123 c C -0.946 173.193 174.090 0.082 0.000 1.401 123 c CA -0.993 55.393 56.329 0.095 0.000 1.219 123 c CB 0.425 42.983 42.510 0.080 0.000 1.521 123 c HN 0.663 nan 8.230 nan 0.000 0.455 124 D N 0.825 121.261 120.400 0.060 0.000 2.348 124 D HA 0.353 4.993 4.640 0.000 0.000 0.259 124 D C 0.857 177.185 176.300 0.046 0.000 1.296 124 D CA 0.211 54.236 54.000 0.042 0.000 0.931 124 D CB 0.994 41.805 40.800 0.020 0.000 1.067 124 D HN 0.467 nan 8.370 nan 0.000 0.503 125 V N 2.672 122.615 119.914 0.049 0.000 3.647 125 V HA -0.025 4.095 4.120 0.000 0.000 0.279 125 V C 1.068 177.146 176.094 -0.027 0.000 1.314 125 V CA 0.288 62.613 62.300 0.041 0.000 1.125 125 V CB -0.606 31.276 31.823 0.098 0.000 0.907 125 V HN 0.613 nan 8.190 nan 0.000 0.434 126 S N 1.194 116.881 115.700 -0.022 0.000 2.549 126 S HA 0.392 4.862 4.470 0.000 0.000 0.286 126 S C 1.322 175.877 174.600 -0.075 0.000 1.314 126 S CA 0.476 58.655 58.200 -0.035 0.000 1.062 126 S CB 0.777 63.965 63.200 -0.020 0.000 0.865 126 S HN 1.318 nan 8.310 nan 0.000 0.498 127 G N 1.311 110.068 108.800 -0.071 0.000 2.159 127 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 127 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 127 G C 0.595 175.410 174.900 -0.141 0.000 0.977 127 G CA 0.184 45.229 45.100 -0.091 0.000 0.652 127 G HN 1.421 nan 8.290 nan 0.000 0.531 128 V N 0.165 119.978 119.914 -0.167 0.000 2.568 128 V HA -0.028 4.092 4.120 0.000 0.000 0.253 128 V C 1.848 177.870 176.094 -0.119 0.000 1.072 128 V CA 2.841 64.995 62.300 -0.243 0.000 1.084 128 V CB 0.000 31.706 31.823 -0.195 0.000 0.676 128 V HN 0.392 nan 8.190 nan 0.000 0.469 129 D N -0.035 120.325 120.400 -0.067 0.000 2.388 129 D HA 0.153 4.793 4.640 0.000 0.000 0.221 129 D C 0.605 176.876 176.300 -0.048 0.000 1.133 129 D CA 0.599 54.572 54.000 -0.045 0.000 0.831 129 D CB 0.059 40.844 40.800 -0.025 0.000 0.962 129 D HN 0.706 nan 8.370 nan 0.000 0.502 130 T N -3.611 110.905 114.554 -0.062 0.000 2.942 130 T HA 0.376 4.726 4.350 0.000 0.000 0.289 130 T C 1.188 175.854 174.700 -0.057 0.000 1.044 130 T CA -0.613 61.456 62.100 -0.053 0.000 1.023 130 T CB 2.134 70.970 68.868 -0.053 0.000 1.123 130 T HN -0.302 nan 8.240 nan 0.000 0.512 131 E N 0.502 120.675 120.200 -0.045 0.000 2.153 131 E HA -0.101 4.249 4.350 0.000 0.000 0.194 131 E C 2.182 178.752 176.600 -0.051 0.000 0.988 131 E CA 1.760 58.135 56.400 -0.042 0.000 0.811 131 E CB -0.172 29.509 29.700 -0.032 0.000 0.746 131 E HN 0.773 nan 8.360 nan 0.000 0.466 132 S N -0.995 114.672 115.700 -0.056 0.000 2.489 132 S HA 0.199 4.669 4.470 0.000 0.000 0.228 132 S C 1.160 175.706 174.600 -0.091 0.000 0.995 132 S CA 0.181 58.344 58.200 -0.063 0.000 0.934 132 S CB -0.212 62.956 63.200 -0.053 0.000 0.771 132 S HN 0.412 nan 8.310 nan 0.000 0.522 133 G N 1.016 109.747 108.800 -0.116 0.000 2.796 133 G HA2 0.225 4.185 3.960 0.000 0.000 0.226 133 G HA3 0.225 4.185 3.960 0.000 0.000 0.226 133 G C -0.154 174.603 174.900 -0.238 0.000 1.381 133 G CA -0.573 44.410 45.100 -0.195 0.000 0.867 133 G HN 1.316 nan 8.290 nan 0.000 0.552 134 A N -0.929 121.637 122.820 -0.423 0.000 2.282 134 A HA 0.885 5.205 4.320 0.000 0.000 0.319 134 A C 0.410 177.852 177.584 -0.236 0.000 1.121 134 A CA 0.625 52.440 52.037 -0.371 0.000 0.836 134 A CB 1.249 19.922 19.000 -0.545 0.000 1.146 134 A HN 1.611 nan 8.150 nan 0.000 0.494 135 T N 1.139 115.639 114.554 -0.090 0.000 2.864 135 T HA 0.345 4.695 4.350 0.000 0.000 0.310 135 T C -0.781 173.937 174.700 0.030 0.000 1.040 135 T CA -0.199 61.894 62.100 -0.012 0.000 0.977 135 T CB 0.416 69.264 68.868 -0.033 0.000 0.976 135 T HN 0.776 nan 8.240 nan 0.000 0.459 136 c N 5.144 123.795 118.600 0.085 0.000 2.285 136 c HA 0.614 5.184 4.570 0.000 0.000 0.335 136 c C 0.459 174.513 174.090 -0.061 0.000 1.267 136 c CA -0.743 55.609 56.329 0.038 0.000 1.762 136 c CB -0.567 41.981 42.510 0.063 0.000 2.365 136 c HN 0.884 nan 8.230 nan 0.000 0.527 137 R N 5.139 125.609 120.500 -0.050 0.000 2.294 137 R HA 0.657 4.997 4.340 0.000 0.000 0.319 137 R C -0.964 175.272 176.300 -0.108 0.000 0.984 137 R CA -0.370 55.689 56.100 -0.067 0.000 0.861 137 R CB 0.770 31.052 30.300 -0.029 0.000 1.104 137 R HN 0.786 nan 8.270 nan 0.000 0.451 138 I N 4.028 124.501 120.570 -0.162 0.000 2.362 138 I HA 0.256 4.426 4.170 0.000 0.000 0.289 138 I C -0.186 175.874 176.117 -0.095 0.000 0.994 138 I CA -0.535 60.624 61.300 -0.234 0.000 1.158 138 I CB 1.725 39.425 38.000 -0.500 0.000 1.315 138 I HN 0.360 nan 8.210 nan 0.000 0.451 139 K N 7.947 128.353 120.400 0.009 0.000 2.240 139 K HA 0.671 4.991 4.320 0.000 0.000 0.271 139 K C -1.336 175.364 176.600 0.166 0.000 1.018 139 K CA -0.396 55.919 56.287 0.047 0.000 0.874 139 K CB 1.109 33.619 32.500 0.017 0.000 1.098 139 K HN 0.583 nan 8.250 nan 0.000 0.458 140 I N 3.231 123.883 120.570 0.138 0.000 2.533 140 I HA 0.509 4.679 4.170 0.000 0.000 0.290 140 I C -0.034 176.230 176.117 0.245 0.000 1.056 140 I CA -0.783 60.654 61.300 0.228 0.000 1.057 140 I CB 2.283 40.363 38.000 0.134 0.000 1.240 140 I HN 0.859 nan 8.210 nan 0.000 0.423 141 G N 2.523 111.558 108.800 0.392 0.000 2.649 141 G HA2 0.366 4.326 3.960 0.000 0.000 0.290 141 G HA3 0.366 4.326 3.960 0.000 0.000 0.290 141 G C -1.378 173.755 174.900 0.389 0.000 1.426 141 G CA -0.551 44.766 45.100 0.362 0.000 0.794 141 G HN 0.456 nan 8.290 nan 0.000 0.483 142 S N -0.161 115.743 115.700 0.339 0.000 2.525 142 S HA 0.033 4.503 4.470 0.000 0.000 0.285 142 S C 1.103 175.925 174.600 0.369 0.000 1.283 142 S CA -0.182 58.223 58.200 0.341 0.000 1.072 142 S CB 0.098 63.510 63.200 0.354 0.000 0.867 142 S HN 0.561 nan 8.310 nan 0.000 0.492 143 W N 3.916 125.260 121.300 0.073 0.000 2.388 143 W HA -0.123 4.537 4.660 0.000 0.000 0.294 143 W C 1.668 178.143 176.519 -0.073 0.000 1.212 143 W CA 1.689 58.984 57.345 -0.083 0.000 1.271 143 W CB -0.217 29.164 29.460 -0.133 0.000 1.126 143 W HN 0.917 nan 8.180 nan 0.000 0.535 144 T N -4.298 110.323 114.554 0.111 0.000 3.058 144 T HA 0.153 4.503 4.350 0.000 0.000 0.278 144 T C -0.598 174.154 174.700 0.086 0.000 0.974 144 T CA -0.206 61.898 62.100 0.006 0.000 0.893 144 T CB -0.274 68.561 68.868 -0.055 0.000 1.138 144 T HN -0.061 nan 8.240 nan 0.000 0.529 145 H N 3.170 122.431 119.070 0.318 0.000 2.551 145 H HA 0.432 4.988 4.556 0.000 0.000 0.321 145 H C 0.592 175.984 175.328 0.105 0.000 1.028 145 H CA -0.879 55.272 56.048 0.172 0.000 1.215 145 H CB 0.686 30.510 29.762 0.103 0.000 1.414 145 H HN 0.414 nan 8.280 nan 0.000 0.480 146 H N 0.450 119.475 119.070 -0.075 0.000 2.548 146 H HA 0.045 4.601 4.556 0.000 0.000 0.366 146 H C 1.100 176.323 175.328 -0.175 0.000 1.433 146 H CA 0.174 55.899 56.048 -0.538 0.000 1.443 146 H CB 0.651 29.947 29.762 -0.776 0.000 1.594 146 H HN 0.649 nan 8.280 nan 0.000 0.608 147 S N 0.166 115.840 115.700 -0.043 0.000 2.442 147 S HA -0.144 4.326 4.470 0.000 0.000 0.236 147 S C 1.563 176.154 174.600 -0.014 0.000 1.007 147 S CA 0.807 59.005 58.200 -0.004 0.000 0.965 147 S CB -0.352 62.857 63.200 0.015 0.000 0.773 147 S HN 0.662 nan 8.310 nan 0.000 0.504 148 R N 0.519 121.021 120.500 0.003 0.000 2.313 148 R HA 0.262 4.602 4.340 0.000 0.000 0.199 148 R C 1.632 177.840 176.300 -0.154 0.000 0.958 148 R CA 0.723 56.801 56.100 -0.037 0.000 1.047 148 R CB 0.003 30.352 30.300 0.083 0.000 0.955 148 R HN 0.619 nan 8.270 nan 0.000 0.481 149 E N -0.208 119.835 120.200 -0.261 0.000 2.354 149 E HA 0.247 4.597 4.350 0.000 0.000 0.203 149 E C 0.042 176.554 176.600 -0.147 0.000 0.841 149 E CA 0.292 56.559 56.400 -0.220 0.000 1.046 149 E CB 0.923 30.476 29.700 -0.245 0.000 1.040 149 E HN 0.041 nan 8.360 nan 0.000 0.504 150 I N 1.619 122.145 120.570 -0.072 0.000 2.534 150 I HA 0.169 4.339 4.170 0.000 0.000 0.288 150 I C -0.764 175.377 176.117 0.040 0.000 1.077 150 I CA -0.697 60.606 61.300 0.005 0.000 1.051 150 I CB 2.121 40.167 38.000 0.076 0.000 1.234 150 I HN -0.025 nan 8.210 nan 0.000 0.425 151 S N 5.784 121.512 115.700 0.047 0.000 2.509 151 S HA 0.815 5.285 4.470 0.000 0.000 0.297 151 S C -0.523 174.129 174.600 0.086 0.000 1.118 151 S CA -0.671 57.566 58.200 0.062 0.000 1.074 151 S CB 2.014 65.241 63.200 0.045 0.000 1.038 151 S HN 0.441 nan 8.310 nan 0.000 0.498 152 V N -0.528 119.441 119.914 0.091 0.000 2.495 152 V HA 0.740 4.860 4.120 0.000 0.000 0.298 152 V C -1.121 175.020 176.094 0.078 0.000 1.031 152 V CA -0.619 61.739 62.300 0.097 0.000 0.871 152 V CB 1.483 33.373 31.823 0.112 0.000 0.988 152 V HN 0.912 nan 8.190 nan 0.000 0.432 153 D N 3.967 124.415 120.400 0.079 0.000 2.671 153 D HA 0.540 5.180 4.640 0.000 0.000 0.232 153 D C -3.024 173.314 176.300 0.062 0.000 1.114 153 D CA -1.273 52.764 54.000 0.063 0.000 0.858 153 D CB 3.174 44.010 40.800 0.060 0.000 1.544 153 D HN 0.398 nan 8.370 nan 0.000 0.471 154 P HA 0.094 nan 4.420 nan 0.000 0.271 154 P C -0.272 177.057 177.300 0.049 0.000 1.216 154 P CA -0.102 63.024 63.100 0.043 0.000 0.771 154 P CB 0.251 31.969 31.700 0.030 0.000 0.864 155 T N 2.397 116.984 114.554 0.055 0.000 2.939 155 T HA -0.038 4.312 4.350 0.000 0.000 0.312 155 T C 1.522 176.249 174.700 0.045 0.000 1.064 155 T CA 0.652 62.786 62.100 0.057 0.000 1.136 155 T CB -0.271 68.635 68.868 0.063 0.000 1.035 155 T HN 0.412 nan 8.240 nan 0.000 0.538 156 T N 1.514 116.094 114.554 0.043 0.000 2.857 156 T HA -0.064 4.286 4.350 0.000 0.000 0.266 156 T C 1.061 175.779 174.700 0.031 0.000 1.048 156 T CA 0.898 63.018 62.100 0.034 0.000 1.139 156 T CB -0.001 68.886 68.868 0.030 0.000 0.874 156 T HN 0.748 nan 8.240 nan 0.000 0.455 157 E N 2.792 123.013 120.200 0.035 0.000 2.014 157 E HA 0.165 4.515 4.350 0.000 0.000 0.275 157 E C -1.006 175.615 176.600 0.036 0.000 0.997 157 E CA -0.411 56.009 56.400 0.033 0.000 0.804 157 E CB 0.155 29.876 29.700 0.036 0.000 1.090 157 E HN 0.088 nan 8.360 nan 0.000 0.401 158 N N 2.177 120.892 118.700 0.026 0.000 2.422 158 N HA 0.164 4.904 4.740 0.000 0.000 0.264 158 N C -0.939 174.579 175.510 0.013 0.000 1.063 158 N CA -0.040 53.023 53.050 0.021 0.000 0.959 158 N CB 1.553 40.048 38.487 0.014 0.000 1.087 158 N HN 0.356 nan 8.380 nan 0.000 0.483 159 S N 0.497 116.203 115.700 0.009 0.000 2.726 159 S HA 0.157 4.627 4.470 0.000 0.000 0.308 159 S C -0.705 173.869 174.600 -0.042 0.000 1.115 159 S CA -0.745 57.447 58.200 -0.013 0.000 0.965 159 S CB 1.465 64.659 63.200 -0.009 0.000 1.145 159 S HN 0.582 nan 8.310 nan 0.000 0.532 160 D N 1.226 121.585 120.400 -0.068 0.000 3.046 160 D HA -0.100 4.540 4.640 0.000 0.000 0.213 160 D C 0.580 176.826 176.300 -0.090 0.000 1.074 160 D CA 0.728 54.678 54.000 -0.083 0.000 0.785 160 D CB 0.431 41.167 40.800 -0.107 0.000 1.160 160 D HN 0.338 nan 8.370 nan 0.000 0.524 161 D N 1.498 121.862 120.400 -0.059 0.000 2.178 161 D HA -0.152 4.488 4.640 0.000 0.000 0.201 161 D C 1.427 177.699 176.300 -0.048 0.000 0.980 161 D CA 1.147 55.123 54.000 -0.039 0.000 0.842 161 D CB -0.058 40.716 40.800 -0.044 0.000 0.948 161 D HN 0.359 nan 8.370 nan 0.000 0.472 162 S N -0.289 115.369 115.700 -0.070 0.000 2.574 162 S HA 0.070 4.540 4.470 0.000 0.000 0.242 162 S C 1.263 175.831 174.600 -0.053 0.000 0.982 162 S CA -0.384 57.801 58.200 -0.024 0.000 0.977 162 S CB 0.535 63.715 63.200 -0.034 0.000 0.814 162 S HN 0.049 nan 8.310 nan 0.000 0.464 163 E N 0.370 120.443 120.200 -0.211 0.000 2.097 163 E HA -0.195 4.155 4.350 0.000 0.000 0.196 163 E C 0.355 176.643 176.600 -0.519 0.000 1.000 163 E CA 1.723 57.842 56.400 -0.469 0.000 0.804 163 E CB -0.050 29.162 29.700 -0.813 0.000 0.740 163 E HN 0.808 nan 8.360 nan 0.000 0.454 164 Y N -1.832 118.445 120.300 -0.039 0.000 2.481 164 Y HA 0.219 4.769 4.550 0.000 0.000 0.247 164 Y C -0.175 175.648 175.900 -0.128 0.000 1.151 164 Y CA -0.870 57.133 58.100 -0.161 0.000 1.238 164 Y CB 0.010 38.182 38.460 -0.480 0.000 1.179 164 Y HN -0.035 nan 8.280 nan 0.000 0.524 165 F N 1.376 121.284 119.950 -0.069 0.000 2.538 165 F HA 0.207 4.734 4.527 0.000 0.000 0.371 165 F C 1.064 176.842 175.800 -0.037 0.000 1.087 165 F CA -0.432 57.543 58.000 -0.042 0.000 1.250 165 F CB 0.645 39.633 39.000 -0.021 0.000 1.110 165 F HN -0.188 nan 8.300 nan 0.000 0.570 166 S N 4.953 120.259 115.700 -0.657 0.000 2.544 166 S HA -0.032 4.438 4.470 0.000 0.000 0.290 166 S C 1.141 175.533 174.600 -0.346 0.000 1.276 166 S CA -0.092 57.841 58.200 -0.445 0.000 1.075 166 S CB 0.307 63.267 63.200 -0.401 0.000 0.849 166 S HN 0.831 nan 8.310 nan 0.000 0.494 167 Q N 4.078 123.666 119.800 -0.353 0.000 2.488 167 Q HA -0.096 4.244 4.340 0.000 0.000 0.211 167 Q C 0.174 175.945 176.000 -0.380 0.000 0.967 167 Q CA 1.370 56.958 55.803 -0.359 0.000 0.926 167 Q CB -0.240 28.212 28.738 -0.478 0.000 0.992 167 Q HN 0.903 nan 8.270 nan 0.000 0.506 168 Y N 0.555 120.835 120.300 -0.032 0.000 2.462 168 Y HA 0.285 4.835 4.550 0.000 0.000 0.261 168 Y C 1.115 177.008 175.900 -0.012 0.000 1.146 168 Y CA -0.593 57.496 58.100 -0.018 0.000 1.283 168 Y CB 0.226 38.673 38.460 -0.021 0.000 1.090 168 Y HN 0.029 nan 8.280 nan 0.000 0.526 169 S N 0.698 116.432 115.700 0.058 0.000 2.566 169 S HA -0.015 4.455 4.470 0.000 0.000 0.280 169 S C 1.543 176.241 174.600 0.164 0.000 1.343 169 S CA -0.255 58.015 58.200 0.117 0.000 1.036 169 S CB 0.665 63.909 63.200 0.074 0.000 0.866 169 S HN 0.452 nan 8.310 nan 0.000 0.526 170 R N 1.105 121.686 120.500 0.136 0.000 2.299 170 R HA 0.143 4.483 4.340 0.000 0.000 0.197 170 R C -0.486 175.659 176.300 -0.259 0.000 0.971 170 R CA 0.498 56.520 56.100 -0.131 0.000 1.030 170 R CB 0.081 30.161 30.300 -0.366 0.000 0.932 170 R HN 0.524 nan 8.270 nan 0.000 0.477 171 F N -0.004 120.087 119.950 0.235 0.000 2.594 171 F HA 0.304 4.831 4.527 0.000 0.000 0.335 171 F C 0.091 176.067 175.800 0.293 0.000 1.058 171 F CA -1.131 57.030 58.000 0.269 0.000 0.981 171 F CB 1.245 40.465 39.000 0.367 0.000 1.289 171 F HN -0.103 nan 8.300 nan 0.000 0.490 172 E N 0.284 120.695 120.200 0.352 0.000 2.367 172 E HA 0.613 4.963 4.350 0.000 0.000 0.273 172 E C -1.624 174.942 176.600 -0.056 0.000 0.903 172 E CA -0.803 55.676 56.400 0.132 0.000 0.764 172 E CB 2.599 32.357 29.700 0.096 0.000 1.252 172 E HN 0.490 nan 8.360 nan 0.000 0.446 173 I N 3.106 123.496 120.570 -0.300 0.000 2.315 173 I HA 0.114 4.284 4.170 0.000 0.000 0.291 173 I C 0.851 176.874 176.117 -0.155 0.000 1.006 173 I CA -0.478 60.633 61.300 -0.314 0.000 1.265 173 I CB 0.988 38.660 38.000 -0.547 0.000 1.387 173 I HN 0.579 nan 8.210 nan 0.000 0.475 174 L N 4.161 125.324 121.223 -0.099 0.000 2.168 174 L HA 0.226 4.566 4.340 0.000 0.000 0.203 174 L C 0.204 177.031 176.870 -0.073 0.000 1.078 174 L CA 0.862 55.660 54.840 -0.071 0.000 0.780 174 L CB -0.005 42.020 42.059 -0.055 0.000 0.939 174 L HN 0.602 nan 8.230 nan 0.000 0.451 175 D N -1.635 118.714 120.400 -0.085 0.000 2.706 175 D HA 0.351 4.991 4.640 0.000 0.000 0.227 175 D C -1.534 174.718 176.300 -0.080 0.000 1.233 175 D CA -0.130 53.829 54.000 -0.070 0.000 0.768 175 D CB 2.813 43.583 40.800 -0.051 0.000 1.490 175 D HN -0.347 nan 8.370 nan 0.000 0.458 176 V N 2.186 122.070 119.914 -0.051 0.000 2.483 176 V HA 0.672 4.792 4.120 0.000 0.000 0.297 176 V C 0.134 176.225 176.094 -0.005 0.000 1.027 176 V CA -0.565 61.722 62.300 -0.023 0.000 0.855 176 V CB 1.580 33.431 31.823 0.047 0.000 0.995 176 V HN 0.716 nan 8.190 nan 0.000 0.424 177 T N 2.024 116.573 114.554 -0.008 0.000 2.924 177 T HA 0.786 5.136 4.350 0.000 0.000 0.291 177 T C -0.916 173.784 174.700 0.000 0.000 1.045 177 T CA -0.917 61.181 62.100 -0.005 0.000 1.015 177 T CB 2.389 71.250 68.868 -0.013 0.000 1.103 177 T HN 0.554 nan 8.240 nan 0.000 0.496 178 Q N 0.903 120.704 119.800 0.002 0.000 2.416 178 Q HA 0.668 5.008 4.340 0.000 0.000 0.279 178 Q C -1.207 174.793 176.000 -0.000 0.000 1.101 178 Q CA -1.133 54.671 55.803 0.002 0.000 0.830 178 Q CB 2.853 31.596 28.738 0.009 0.000 1.402 178 Q HN 0.835 nan 8.270 nan 0.000 0.445 179 K N 0.713 121.113 120.400 -0.001 0.000 2.561 179 K HA 0.312 4.632 4.320 0.000 0.000 0.254 179 K C -1.473 175.128 176.600 0.002 0.000 0.942 179 K CA -0.414 55.871 56.287 -0.002 0.000 0.818 179 K CB 1.969 34.464 32.500 -0.009 0.000 1.306 179 K HN 0.438 nan 8.250 nan 0.000 0.435 180 K N 2.763 123.166 120.400 0.006 0.000 2.172 180 K HA 0.364 4.684 4.320 0.000 0.000 0.276 180 K C -0.503 176.098 176.600 0.002 0.000 1.013 180 K CA -0.767 55.526 56.287 0.011 0.000 0.913 180 K CB 0.968 33.478 32.500 0.018 0.000 1.055 180 K HN 0.499 nan 8.250 nan 0.000 0.461 181 N N 0.676 119.378 118.700 0.002 0.000 2.262 181 N HA 0.252 4.992 4.740 0.000 0.000 0.295 181 N C -1.259 174.253 175.510 0.004 0.000 1.161 181 N CA -0.717 52.327 53.050 -0.010 0.000 0.767 181 N CB 2.241 40.708 38.487 -0.033 0.000 1.499 181 N HN 0.288 nan 8.380 nan 0.000 0.476 182 S N 0.844 116.540 115.700 -0.007 0.000 2.596 182 S HA 0.492 4.962 4.470 0.000 0.000 0.318 182 S C -0.449 174.131 174.600 -0.033 0.000 1.097 182 S CA -0.597 57.607 58.200 0.007 0.000 1.080 182 S CB 1.060 64.263 63.200 0.005 0.000 0.991 182 S HN 0.257 nan 8.310 nan 0.000 0.471 183 V N 3.451 123.344 119.914 -0.035 0.000 2.540 183 V HA 0.495 4.615 4.120 0.000 0.000 0.302 183 V C -0.012 175.941 176.094 -0.235 0.000 1.035 183 V CA -0.754 61.417 62.300 -0.215 0.000 0.873 183 V CB 2.097 33.679 31.823 -0.402 0.000 0.992 183 V HN 0.802 nan 8.190 nan 0.000 0.428 184 T N 4.675 119.071 114.554 -0.263 0.000 2.767 184 T HA 0.602 4.952 4.350 0.000 0.000 0.288 184 T C -0.764 173.738 174.700 -0.330 0.000 0.963 184 T CA -0.057 61.952 62.100 -0.151 0.000 1.019 184 T CB 0.330 69.163 68.868 -0.059 0.000 0.923 184 T HN 0.421 nan 8.240 nan 0.000 0.468 185 Y N 0.673 121.015 120.300 0.070 0.000 2.387 185 Y HA 0.290 4.840 4.550 0.000 0.000 0.330 185 Y C 1.837 177.740 175.900 0.006 0.000 1.133 185 Y CA -0.807 57.298 58.100 0.008 0.000 1.152 185 Y CB 1.319 39.737 38.460 -0.070 0.000 1.215 185 Y HN 0.586 nan 8.280 nan 0.000 0.466 186 S N 0.311 116.092 115.700 0.135 0.000 2.465 186 S HA -0.204 4.266 4.470 0.000 0.000 0.241 186 S C 1.854 176.493 174.600 0.064 0.000 1.000 186 S CA 1.433 59.678 58.200 0.075 0.000 0.964 186 S CB -0.586 62.649 63.200 0.058 0.000 0.763 186 S HN 0.928 nan 8.310 nan 0.000 0.512 187 C N -0.251 119.092 119.300 0.071 0.000 2.448 187 C HA 0.317 4.777 4.460 0.000 0.000 0.280 187 C C 0.901 175.914 174.990 0.038 0.000 1.398 187 C CA -1.314 57.720 59.018 0.027 0.000 1.774 187 C CB -1.829 25.889 27.740 -0.036 0.000 1.888 187 C HN 0.524 nan 8.230 nan 0.000 0.519 188 C N -1.234 118.114 119.300 0.079 0.000 3.241 188 C HA 0.456 4.916 4.460 0.000 0.000 0.348 188 C C -1.917 173.129 174.990 0.094 0.000 1.180 188 C CA -0.552 58.524 59.018 0.097 0.000 1.273 188 C CB 0.984 28.831 27.740 0.178 0.000 1.620 188 C HN 0.124 nan 8.230 nan 0.000 0.510 189 P HA 0.035 nan 4.420 nan 0.000 0.227 189 P C 0.226 177.511 177.300 -0.025 0.000 1.161 189 P CA 1.183 64.282 63.100 -0.001 0.000 0.788 189 P CB 0.269 31.949 31.700 -0.033 0.000 0.822 190 E N 0.141 120.308 120.200 -0.056 0.000 2.318 190 E HA 0.441 4.791 4.350 0.000 0.000 0.265 190 E C 0.077 176.618 176.600 -0.099 0.000 1.069 190 E CA -0.601 55.686 56.400 -0.189 0.000 0.893 190 E CB 0.873 30.251 29.700 -0.537 0.000 1.076 190 E HN -0.031 nan 8.360 nan 0.000 0.414 191 A N 2.132 124.870 122.820 -0.136 0.000 2.327 191 A HA 0.453 4.773 4.320 0.000 0.000 0.283 191 A C -1.127 176.374 177.584 -0.138 0.000 1.127 191 A CA -0.280 51.733 52.037 -0.040 0.000 0.810 191 A CB 0.113 19.098 19.000 -0.025 0.000 1.066 191 A HN 0.483 nan 8.150 nan 0.000 0.492 192 Y N 0.669 121.061 120.300 0.153 0.000 2.393 192 Y HA 0.375 4.925 4.550 0.000 0.000 0.341 192 Y C 0.501 176.491 175.900 0.149 0.000 0.988 192 Y CA -0.462 57.762 58.100 0.207 0.000 1.078 192 Y CB 1.685 40.338 38.460 0.323 0.000 1.203 192 Y HN 0.703 nan 8.280 nan 0.000 0.453 193 E N 2.207 122.555 120.200 0.247 0.000 2.277 193 E HA 0.325 4.675 4.350 0.000 0.000 0.274 193 E C -1.244 175.456 176.600 0.167 0.000 1.022 193 E CA -0.616 55.878 56.400 0.157 0.000 0.853 193 E CB 1.145 30.910 29.700 0.109 0.000 1.086 193 E HN 0.668 nan 8.360 nan 0.000 0.397 194 D N -0.795 119.660 120.400 0.092 0.000 2.581 194 D HA 0.388 5.028 4.640 0.000 0.000 0.232 194 D C -1.285 175.041 176.300 0.043 0.000 1.143 194 D CA -0.771 53.268 54.000 0.066 0.000 0.881 194 D CB 1.224 42.001 40.800 -0.038 0.000 1.500 194 D HN 0.097 nan 8.370 nan 0.000 0.458 195 V N 0.741 120.684 119.914 0.048 0.000 2.435 195 V HA 0.346 4.466 4.120 0.000 0.000 0.290 195 V C -0.126 175.971 176.094 0.005 0.000 1.030 195 V CA -0.698 61.618 62.300 0.026 0.000 0.881 195 V CB 1.338 33.181 31.823 0.033 0.000 0.983 195 V HN 0.549 nan 8.190 nan 0.000 0.445 196 E N 3.056 123.250 120.200 -0.009 0.000 2.115 196 E HA 0.431 4.781 4.350 0.000 0.000 0.282 196 E C -1.136 175.449 176.600 -0.025 0.000 0.987 196 E CA -0.372 56.014 56.400 -0.023 0.000 0.797 196 E CB 1.896 31.581 29.700 -0.025 0.000 1.086 196 E HN 0.468 nan 8.360 nan 0.000 0.397 197 V N 3.308 123.197 119.914 -0.041 0.000 2.350 197 V HA 0.155 4.275 4.120 0.000 0.000 0.276 197 V C -0.144 175.927 176.094 -0.038 0.000 1.028 197 V CA -0.516 61.768 62.300 -0.026 0.000 0.860 197 V CB 1.459 33.266 31.823 -0.027 0.000 0.990 197 V HN 0.580 nan 8.190 nan 0.000 0.453 198 S N 5.856 121.537 115.700 -0.032 0.000 2.410 198 S HA 0.461 4.931 4.470 0.000 0.000 0.304 198 S C -0.377 174.170 174.600 -0.088 0.000 1.095 198 S CA -0.340 57.826 58.200 -0.056 0.000 1.089 198 S CB 0.808 63.984 63.200 -0.039 0.000 0.968 198 S HN 0.576 nan 8.310 nan 0.000 0.480 199 L N 5.254 126.376 121.223 -0.168 0.000 2.268 199 L HA 0.359 4.699 4.340 0.000 0.000 0.289 199 L C 0.053 176.880 176.870 -0.071 0.000 1.064 199 L CA 0.024 54.683 54.840 -0.301 0.000 0.824 199 L CB 0.175 41.784 42.059 -0.750 0.000 1.202 199 L HN 0.599 nan 8.230 nan 0.000 0.433 200 N N 5.443 124.108 118.700 -0.059 0.000 2.420 200 N HA 0.413 5.153 4.740 0.000 0.000 0.249 200 N C -1.368 174.167 175.510 0.041 0.000 1.033 200 N CA -0.407 52.639 53.050 -0.007 0.000 0.944 200 N CB 0.557 39.014 38.487 -0.050 0.000 1.113 200 N HN 0.499 nan 8.380 nan 0.000 0.502 201 F N 1.969 121.814 119.950 -0.175 0.000 2.626 201 F HA 0.631 5.158 4.527 0.000 0.000 0.311 201 F C -1.177 174.602 175.800 -0.036 0.000 1.088 201 F CA -1.219 56.689 58.000 -0.155 0.000 0.949 201 F CB 1.095 39.946 39.000 -0.248 0.000 1.322 201 F HN 0.384 nan 8.300 nan 0.000 0.461 202 R N 1.348 121.852 120.500 0.006 0.000 2.799 202 R HA 0.628 4.968 4.340 0.000 0.000 0.270 202 R C -1.739 174.679 176.300 0.196 0.000 1.010 202 R CA -1.239 54.833 56.100 -0.047 0.000 0.916 202 R CB 1.715 31.973 30.300 -0.070 0.000 1.228 202 R HN 0.655 nan 8.270 nan 0.000 0.469 203 K N 1.614 122.072 120.400 0.096 0.000 2.350 203 K HA 0.152 4.472 4.320 0.000 0.000 0.279 203 K C -0.550 176.020 176.600 -0.050 0.000 1.027 203 K CA 0.005 56.254 56.287 -0.064 0.000 0.969 203 K CB 0.836 33.265 32.500 -0.118 0.000 0.954 203 K HN 0.374 nan 8.250 nan 0.000 0.474 204 K N 1.203 121.559 120.400 -0.073 0.000 2.414 204 K HA 0.097 4.417 4.320 0.000 0.000 0.272 204 K C 0.560 177.135 176.600 -0.040 0.000 0.993 204 K CA -0.031 56.239 56.287 -0.029 0.000 0.964 204 K CB 0.504 32.997 32.500 -0.012 0.000 0.925 204 K HN 0.757 nan 8.250 nan 0.000 0.487 205 G N 1.373 110.160 108.800 -0.021 0.000 2.562 205 G HA2 -0.141 3.819 3.960 0.000 0.000 0.233 205 G HA3 -0.141 3.819 3.960 0.000 0.000 0.233 205 G C 0.948 175.834 174.900 -0.023 0.000 1.266 205 G CA -0.286 44.801 45.100 -0.021 0.000 0.852 205 G HN 0.886 nan 8.290 nan 0.000 0.581 206 R N 0.597 121.083 120.500 -0.022 0.000 2.139 206 R HA -0.096 4.244 4.340 0.000 0.000 0.243 206 R C 1.645 177.938 176.300 -0.012 0.000 1.145 206 R CA 1.494 57.582 56.100 -0.020 0.000 0.976 206 R CB -0.694 29.596 30.300 -0.017 0.000 0.866 206 R HN 0.470 nan 8.270 nan 0.000 0.449 207 S N 0.000 115.695 115.700 -0.008 0.000 2.498 207 S HA 0.000 4.470 4.470 0.000 0.000 0.327 207 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 207 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517