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 1qv0_1_A DATA FIRST_RESID 7 DATA SEQUENCE VKLKTDFDNP RWIKRHKHMF DFLDINGNGK ITLDEIVSKA SDDICAKLEA DATA SEQUENCE TPEQTKRHQV CVEAFFRGCG MEYGKEIAFP QFLDGWKQLA TSELKKWARN DATA SEQUENCE EPTLIREWGD AVFDIFDXXX XGTITLDEWK AYGKISGISP SQEDCEATFR DATA SEQUENCE HCDLDNAGDL DVDEMTRQHL GFWYTLDPEA DGLYGNGVP 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.111 176.094 0.028 0.000 1.182 7 V CA 0.000 62.318 62.300 0.030 0.000 1.235 7 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 8 K N 3.522 123.927 120.400 0.008 0.000 2.402 8 K HA 0.459 4.774 4.320 -0.008 0.000 0.285 8 K C 0.207 176.803 176.600 -0.007 0.000 1.054 8 K CA -0.249 56.039 56.287 0.002 0.000 1.001 8 K CB 0.859 33.356 32.500 -0.006 0.000 0.946 8 K HN 0.841 nan 8.250 nan 0.000 0.473 9 L N 3.376 124.601 121.223 0.003 0.000 2.416 9 L HA 0.105 4.441 4.340 -0.008 0.000 0.216 9 L C 0.980 177.825 176.870 -0.043 0.000 1.098 9 L CA 0.068 54.910 54.840 0.004 0.000 0.840 9 L CB -0.096 41.997 42.059 0.056 0.000 0.981 9 L HN 0.615 nan 8.230 nan 0.000 0.462 10 K N 1.716 122.075 120.400 -0.069 0.000 2.350 10 K HA 0.092 4.407 4.320 -0.008 0.000 0.279 10 K C 0.270 176.736 176.600 -0.225 0.000 1.027 10 K CA -0.203 56.006 56.287 -0.131 0.000 0.969 10 K CB 0.808 33.243 32.500 -0.108 0.000 0.954 10 K HN 0.033 nan 8.250 nan 0.000 0.474 11 T N 0.227 114.549 114.554 -0.387 0.000 2.788 11 T HA 0.123 4.468 4.350 -0.008 0.000 0.287 11 T C 0.058 174.356 174.700 -0.669 0.000 1.007 11 T CA -0.632 61.039 62.100 -0.715 0.000 1.005 11 T CB 0.998 69.017 68.868 -1.414 0.000 1.012 11 T HN 0.578 nan 8.240 nan 0.000 0.530 12 D N -0.359 119.581 120.400 -0.767 0.000 3.060 12 D HA 0.264 4.899 4.640 -0.008 0.000 0.326 12 D C 0.036 176.108 176.300 -0.379 0.000 1.253 12 D CA -0.648 53.095 54.000 -0.427 0.000 0.737 12 D CB -0.607 40.060 40.800 -0.222 0.000 1.260 12 D HN 0.595 nan 8.370 nan 0.000 0.542 13 F N -0.259 119.434 119.950 -0.428 0.000 2.502 13 F HA 0.036 4.558 4.527 -0.007 0.000 0.298 13 F C 1.521 177.335 175.800 0.023 0.000 1.111 13 F CA 0.269 57.972 58.000 -0.495 0.000 1.445 13 F CB 0.553 39.306 39.000 -0.412 0.000 1.081 13 F HN 0.021 nan 8.300 nan 0.000 0.558 14 D N -0.149 120.357 120.400 0.177 0.000 2.349 14 D HA -0.029 4.606 4.640 -0.008 0.000 0.214 14 D C 0.092 176.501 176.300 0.181 0.000 1.063 14 D CA 0.120 54.231 54.000 0.186 0.000 0.847 14 D CB -0.409 40.457 40.800 0.111 0.000 0.933 14 D HN 0.251 nan 8.370 nan 0.000 0.513 15 N N 1.719 120.531 118.700 0.187 0.000 2.468 15 N HA 0.007 4.742 4.740 -0.008 0.000 0.265 15 N C -1.714 173.933 175.510 0.228 0.000 1.199 15 N CA -1.298 51.855 53.050 0.172 0.000 0.928 15 N CB 1.718 40.293 38.487 0.147 0.000 1.059 15 N HN -0.253 nan 8.380 nan 0.000 0.467 16 P HA -0.176 nan 4.420 nan 0.000 0.218 16 P C 0.582 177.969 177.300 0.144 0.000 1.146 16 P CA 1.275 64.465 63.100 0.149 0.000 0.813 16 P CB 0.214 31.972 31.700 0.098 0.000 0.778 17 R N -2.593 117.988 120.500 0.135 0.000 2.115 17 R HA -0.112 4.223 4.340 -0.008 0.000 0.226 17 R C 2.149 178.525 176.300 0.126 0.000 1.100 17 R CA 1.178 57.334 56.100 0.093 0.000 0.980 17 R CB -0.714 29.623 30.300 0.063 0.000 0.875 17 R HN 0.301 nan 8.270 nan 0.000 0.445 18 W N 1.413 122.741 121.300 0.047 0.000 2.409 18 W HA -0.013 4.643 4.660 -0.007 0.000 0.299 18 W C 1.595 178.230 176.519 0.192 0.000 1.203 18 W CA 0.977 58.380 57.345 0.098 0.000 1.298 18 W CB -0.147 29.419 29.460 0.177 0.000 1.127 18 W HN -0.115 nan 8.180 nan 0.000 0.528 19 I N 0.858 121.612 120.570 0.305 0.000 2.163 19 I HA -0.361 3.804 4.170 -0.008 0.000 0.243 19 I C 2.525 178.708 176.117 0.110 0.000 1.085 19 I CA 1.985 63.417 61.300 0.219 0.000 1.347 19 I CB -0.739 37.439 38.000 0.296 0.000 1.044 19 I HN -0.070 nan 8.210 nan 0.000 0.408 20 K N 1.165 121.596 120.400 0.052 0.000 2.097 20 K HA -0.224 4.091 4.320 -0.008 0.000 0.206 20 K C 2.351 178.921 176.600 -0.049 0.000 1.049 20 K CA 1.245 57.528 56.287 -0.007 0.000 0.933 20 K CB -0.059 32.442 32.500 0.001 0.000 0.717 20 K HN 0.126 nan 8.250 nan 0.000 0.442 21 R N -0.206 120.205 120.500 -0.148 0.000 2.080 21 R HA -0.173 4.162 4.340 -0.008 0.000 0.236 21 R C 2.145 178.305 176.300 -0.233 0.000 1.137 21 R CA 1.890 57.826 56.100 -0.273 0.000 0.943 21 R CB -0.251 29.744 30.300 -0.507 0.000 0.846 21 R HN 0.403 nan 8.270 nan 0.000 0.431 22 H N -0.339 118.617 119.070 -0.191 0.000 2.462 22 H HA -0.053 4.497 4.556 -0.009 0.000 0.292 22 H C 1.902 177.379 175.328 0.248 0.000 1.049 22 H CA 1.290 57.297 56.048 -0.068 0.000 1.334 22 H CB 0.122 29.628 29.762 -0.427 0.000 1.404 22 H HN 0.085 nan 8.280 nan 0.000 0.544 23 K N 0.675 121.139 120.400 0.107 0.000 2.097 23 K HA -0.150 4.165 4.320 -0.008 0.000 0.206 23 K C 2.206 178.782 176.600 -0.040 0.000 1.049 23 K CA 1.139 57.192 56.287 -0.390 0.000 0.933 23 K CB -0.509 31.595 32.500 -0.659 0.000 0.717 23 K HN 0.352 nan 8.250 nan 0.000 0.442 24 H N -0.161 118.883 119.070 -0.043 0.000 2.319 24 H HA -0.118 4.434 4.556 -0.007 0.000 0.299 24 H C 1.588 176.984 175.328 0.113 0.000 1.092 24 H CA 2.081 58.138 56.048 0.014 0.000 1.302 24 H CB 0.139 29.894 29.762 -0.011 0.000 1.373 24 H HN 0.135 nan 8.280 nan 0.000 0.497 25 M N -0.243 119.555 119.600 0.330 0.000 2.132 25 M HA -0.123 4.352 4.480 -0.008 0.000 0.263 25 M C 2.499 179.016 176.300 0.361 0.000 1.065 25 M CA 0.875 56.403 55.300 0.379 0.000 1.122 25 M CB -1.467 31.339 32.600 0.344 0.000 1.365 25 M HN 0.225 nan 8.290 nan 0.000 0.411 26 F N 1.938 121.992 119.950 0.174 0.000 2.095 26 F HA -0.258 4.264 4.527 -0.008 0.000 0.298 26 F C 1.866 177.617 175.800 -0.082 0.000 1.104 26 F CA 1.810 59.784 58.000 -0.044 0.000 1.232 26 F CB -0.188 38.833 39.000 0.034 0.000 0.987 26 F HN 0.171 nan 8.300 nan 0.000 0.475 27 D N -0.167 120.311 120.400 0.131 0.000 2.178 27 D HA -0.208 4.427 4.640 -0.008 0.000 0.201 27 D C 1.984 178.235 176.300 -0.082 0.000 0.980 27 D CA 1.276 55.278 54.000 0.003 0.000 0.842 27 D CB -0.691 40.100 40.800 -0.016 0.000 0.948 27 D HN 0.414 nan 8.370 nan 0.000 0.472 28 F N 1.083 120.903 119.950 -0.217 0.000 2.171 28 F HA -0.078 4.446 4.527 -0.005 0.000 0.300 28 F C 1.810 177.498 175.800 -0.187 0.000 1.090 28 F CA 1.071 58.950 58.000 -0.202 0.000 1.293 28 F CB -0.234 38.656 39.000 -0.184 0.000 1.013 28 F HN -0.107 nan 8.300 nan 0.000 0.486 29 L N -0.178 120.768 121.223 -0.463 0.000 2.341 29 L HA -0.040 4.296 4.340 -0.008 0.000 0.214 29 L C 0.565 177.110 176.870 -0.541 0.000 1.115 29 L CA 0.694 55.161 54.840 -0.621 0.000 0.820 29 L CB -0.583 41.172 42.059 -0.508 0.000 0.944 29 L HN 0.003 nan 8.230 nan 0.000 0.452 30 D N 0.541 120.630 120.400 -0.518 0.000 2.688 30 D HA 0.006 4.642 4.640 -0.008 0.000 0.228 30 D C 1.192 177.340 176.300 -0.253 0.000 1.116 30 D CA 0.084 53.838 54.000 -0.411 0.000 1.023 30 D CB 0.179 40.749 40.800 -0.383 0.000 1.100 30 D HN 0.115 nan 8.370 nan 0.000 0.487 31 I N 1.926 122.342 120.570 -0.257 0.000 2.394 31 I HA -0.222 3.943 4.170 -0.008 0.000 0.251 31 I C 1.484 177.523 176.117 -0.131 0.000 1.136 31 I CA 0.971 62.156 61.300 -0.193 0.000 1.425 31 I CB 0.084 37.965 38.000 -0.199 0.000 1.079 31 I HN 0.249 nan 8.210 nan 0.000 0.425 32 N N 0.653 119.279 118.700 -0.123 0.000 2.336 32 N HA 0.106 4.841 4.740 -0.008 0.000 0.189 32 N C 1.272 176.743 175.510 -0.065 0.000 1.113 32 N CA 0.706 53.706 53.050 -0.083 0.000 0.858 32 N CB -0.242 38.200 38.487 -0.076 0.000 0.970 32 N HN 0.279 nan 8.380 nan 0.000 0.471 33 G N 1.522 110.280 108.800 -0.070 0.000 2.221 33 G HA2 -0.357 3.598 3.960 -0.008 0.000 0.265 33 G HA3 -0.357 3.598 3.960 -0.008 0.000 0.265 33 G C 0.297 175.189 174.900 -0.013 0.000 1.041 33 G CA 0.492 45.569 45.100 -0.037 0.000 0.807 33 G HN 0.724 nan 8.290 nan 0.000 0.502 34 N N -0.446 118.245 118.700 -0.015 0.000 2.214 34 N HA 0.406 5.141 4.740 -0.008 0.000 0.214 34 N C 1.556 177.095 175.510 0.048 0.000 1.132 34 N CA 0.430 53.485 53.050 0.007 0.000 0.856 34 N CB 0.086 38.569 38.487 -0.007 0.000 1.020 34 N HN 1.510 nan 8.380 nan 0.000 0.509 35 G N 0.347 109.204 108.800 0.096 0.000 2.162 35 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.260 35 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.260 35 G C -0.391 174.699 174.900 0.317 0.000 0.976 35 G CA 0.685 45.913 45.100 0.214 0.000 0.655 35 G HN 0.795 nan 8.290 nan 0.000 0.533 36 K N -0.482 120.028 120.400 0.182 0.000 2.527 36 K HA 0.811 5.126 4.320 -0.008 0.000 0.260 36 K C -0.218 176.349 176.600 -0.055 0.000 0.937 36 K CA -1.034 55.353 56.287 0.168 0.000 0.826 36 K CB 2.415 34.972 32.500 0.095 0.000 1.359 36 K HN 0.740 nan 8.250 nan 0.000 0.434 37 I N -1.928 118.586 120.570 -0.092 0.000 3.042 37 I HA 0.662 4.827 4.170 -0.008 0.000 0.310 37 I C -0.860 175.194 176.117 -0.104 0.000 1.117 37 I CA -0.801 60.364 61.300 -0.226 0.000 1.003 37 I CB 2.589 40.296 38.000 -0.488 0.000 1.228 37 I HN 0.858 nan 8.210 nan 0.000 0.443 38 T N 0.278 114.761 114.554 -0.118 0.000 2.906 38 T HA 0.396 4.741 4.350 -0.008 0.000 0.295 38 T C 0.390 175.023 174.700 -0.111 0.000 1.075 38 T CA -0.741 61.317 62.100 -0.069 0.000 1.005 38 T CB 2.019 70.871 68.868 -0.026 0.000 1.136 38 T HN 0.719 nan 8.240 nan 0.000 0.498 39 L N 1.151 122.299 121.223 -0.126 0.000 2.127 39 L HA 0.033 4.368 4.340 -0.008 0.000 0.211 39 L C 1.664 178.475 176.870 -0.097 0.000 1.089 39 L CA 2.085 56.782 54.840 -0.239 0.000 0.757 39 L CB -1.133 40.609 42.059 -0.527 0.000 0.899 39 L HN 0.824 nan 8.230 nan 0.000 0.434 40 D N -0.564 119.901 120.400 0.108 0.000 2.123 40 D HA -0.226 4.409 4.640 -0.008 0.000 0.196 40 D C 1.995 178.324 176.300 0.048 0.000 0.992 40 D CA 1.762 55.892 54.000 0.216 0.000 0.833 40 D CB -0.125 40.767 40.800 0.154 0.000 0.954 40 D HN 0.499 nan 8.370 nan 0.000 0.455 41 E N -0.310 119.865 120.200 -0.042 0.000 2.072 41 E HA -0.128 4.217 4.350 -0.008 0.000 0.191 41 E C 1.883 178.402 176.600 -0.135 0.000 0.985 41 E CA 0.470 56.811 56.400 -0.098 0.000 0.801 41 E CB 0.017 29.626 29.700 -0.152 0.000 0.750 41 E HN 0.207 nan 8.360 nan 0.000 0.452 42 I N 0.327 120.779 120.570 -0.197 0.000 2.252 42 I HA -0.211 3.954 4.170 -0.008 0.000 0.245 42 I C 2.188 178.217 176.117 -0.148 0.000 1.102 42 I CA 0.944 62.077 61.300 -0.277 0.000 1.385 42 I CB -0.439 37.231 38.000 -0.550 0.000 1.064 42 I HN -0.032 nan 8.210 nan 0.000 0.414 43 V N -0.762 119.114 119.914 -0.064 0.000 2.453 43 V HA -0.218 3.897 4.120 -0.008 0.000 0.247 43 V C 2.601 178.725 176.094 0.050 0.000 1.048 43 V CA 1.820 64.141 62.300 0.035 0.000 1.049 43 V CB -0.536 31.381 31.823 0.155 0.000 0.672 43 V HN 0.473 nan 8.190 nan 0.000 0.457 44 S N -0.386 115.329 115.700 0.026 0.000 2.368 44 S HA -0.270 4.195 4.470 -0.008 0.000 0.225 44 S C 2.145 176.750 174.600 0.009 0.000 1.030 44 S CA 2.115 60.323 58.200 0.013 0.000 0.999 44 S CB -0.262 62.931 63.200 -0.012 0.000 0.844 44 S HN 0.609 nan 8.310 nan 0.000 0.459 45 K N 0.592 120.982 120.400 -0.017 0.000 2.032 45 K HA -0.098 4.217 4.320 -0.008 0.000 0.209 45 K C 2.191 178.838 176.600 0.078 0.000 1.048 45 K CA 1.365 57.648 56.287 -0.006 0.000 0.927 45 K CB -0.587 31.877 32.500 -0.060 0.000 0.712 45 K HN 0.392 nan 8.250 nan 0.000 0.441 46 A N 0.386 123.287 122.820 0.135 0.000 1.858 46 A HA -0.139 4.176 4.320 -0.008 0.000 0.216 46 A C 2.177 179.900 177.584 0.232 0.000 1.190 46 A CA 2.237 54.451 52.037 0.296 0.000 0.617 46 A CB -0.563 18.627 19.000 0.317 0.000 0.827 46 A HN 0.395 nan 8.150 nan 0.000 0.443 47 S N -0.668 115.126 115.700 0.156 0.000 2.412 47 S HA -0.026 4.439 4.470 -0.008 0.000 0.223 47 S C 1.473 176.109 174.600 0.060 0.000 1.048 47 S CA 0.780 59.051 58.200 0.118 0.000 0.954 47 S CB -0.203 63.060 63.200 0.105 0.000 0.840 47 S HN 0.569 nan 8.310 nan 0.000 0.503 48 D N 0.931 121.356 120.400 0.042 0.000 2.249 48 D HA 0.011 4.646 4.640 -0.008 0.000 0.205 48 D C 1.383 177.688 176.300 0.009 0.000 0.962 48 D CA 0.839 54.849 54.000 0.017 0.000 0.860 48 D CB -0.010 40.793 40.800 0.005 0.000 0.955 48 D HN 0.277 nan 8.370 nan 0.000 0.505 49 D N 0.105 120.514 120.400 0.014 0.000 2.805 49 D HA 0.078 4.713 4.640 -0.008 0.000 0.271 49 D C 2.200 178.504 176.300 0.006 0.000 1.166 49 D CA 0.022 54.023 54.000 0.002 0.000 1.004 49 D CB 0.026 40.821 40.800 -0.009 0.000 1.136 49 D HN -0.018 nan 8.370 nan 0.000 0.444 50 I N 0.541 121.129 120.570 0.030 0.000 2.113 50 I HA -0.266 3.899 4.170 -0.008 0.000 0.238 50 I C 2.607 178.717 176.117 -0.011 0.000 1.070 50 I CA 0.844 62.160 61.300 0.028 0.000 1.332 50 I CB -0.181 37.885 38.000 0.110 0.000 1.044 50 I HN 0.185 nan 8.210 nan 0.000 0.402 51 C N 0.703 119.989 119.300 -0.023 0.000 2.435 51 C HA -0.065 4.390 4.460 -0.008 0.000 0.279 51 C C 3.154 178.117 174.990 -0.044 0.000 1.321 51 C CA 0.723 59.699 59.018 -0.071 0.000 1.752 51 C CB -1.229 26.481 27.740 -0.050 0.000 1.959 51 C HN 0.592 nan 8.230 nan 0.000 0.500 52 A N 0.735 123.545 122.820 -0.017 0.000 1.877 52 A HA -0.199 4.116 4.320 -0.008 0.000 0.216 52 A C 2.163 179.735 177.584 -0.020 0.000 1.186 52 A CA 1.571 53.599 52.037 -0.015 0.000 0.620 52 A CB -0.443 18.553 19.000 -0.006 0.000 0.822 52 A HN 0.671 nan 8.150 nan 0.000 0.443 53 K N -0.478 119.910 120.400 -0.019 0.000 2.148 53 K HA 0.052 4.367 4.320 -0.008 0.000 0.204 53 K C 1.379 177.966 176.600 -0.022 0.000 1.050 53 K CA 0.978 57.255 56.287 -0.017 0.000 0.942 53 K CB -0.262 32.229 32.500 -0.014 0.000 0.724 53 K HN 0.449 nan 8.250 nan 0.000 0.446 54 L N 0.904 122.097 121.223 -0.049 0.000 2.599 54 L HA 0.015 4.350 4.340 -0.008 0.000 0.230 54 L C -0.175 176.640 176.870 -0.091 0.000 1.141 54 L CA 0.269 55.052 54.840 -0.094 0.000 0.877 54 L CB -0.350 41.581 42.059 -0.213 0.000 1.009 54 L HN 0.228 nan 8.230 nan 0.000 0.447 55 E N -0.437 119.730 120.200 -0.055 0.000 2.389 55 E HA -0.220 4.125 4.350 -0.008 0.000 0.243 55 E C 0.434 177.005 176.600 -0.048 0.000 1.154 55 E CA 0.171 56.548 56.400 -0.038 0.000 0.723 55 E CB -1.149 28.538 29.700 -0.022 0.000 1.261 55 E HN 0.524 nan 8.360 nan 0.000 0.390 56 A N 1.342 124.122 122.820 -0.066 0.000 2.445 56 A HA 0.337 4.652 4.320 -0.008 0.000 0.242 56 A C 1.075 178.647 177.584 -0.020 0.000 1.075 56 A CA 0.448 52.449 52.037 -0.060 0.000 0.777 56 A CB 0.330 19.285 19.000 -0.076 0.000 1.013 56 A HN 0.348 nan 8.150 nan 0.000 0.493 57 T N 0.276 114.827 114.554 -0.006 0.000 2.748 57 T HA 0.290 4.635 4.350 -0.008 0.000 0.304 57 T C -1.810 172.901 174.700 0.019 0.000 1.041 57 T CA -0.742 61.364 62.100 0.009 0.000 1.033 57 T CB 0.190 69.069 68.868 0.018 0.000 0.995 57 T HN 0.362 nan 8.240 nan 0.000 0.536 58 P HA -0.059 nan 4.420 nan 0.000 0.216 58 P C 1.269 178.593 177.300 0.040 0.000 1.150 58 P CA 1.040 64.156 63.100 0.028 0.000 0.837 58 P CB 0.020 31.734 31.700 0.023 0.000 0.786 59 E N -0.404 119.820 120.200 0.041 0.000 2.072 59 E HA -0.177 4.168 4.350 -0.008 0.000 0.191 59 E C 2.154 178.795 176.600 0.068 0.000 0.985 59 E CA 1.195 57.626 56.400 0.051 0.000 0.801 59 E CB -0.878 28.850 29.700 0.046 0.000 0.750 59 E HN 0.386 nan 8.360 nan 0.000 0.452 60 Q N -0.225 119.613 119.800 0.063 0.000 2.119 60 Q HA -0.076 4.259 4.340 -0.008 0.000 0.201 60 Q C 2.028 178.094 176.000 0.111 0.000 0.972 60 Q CA 1.617 57.469 55.803 0.082 0.000 0.847 60 Q CB -0.069 28.697 28.738 0.047 0.000 0.903 60 Q HN 0.249 nan 8.270 nan 0.000 0.433 61 T N 1.092 115.696 114.554 0.082 0.000 2.777 61 T HA -0.156 4.189 4.350 -0.008 0.000 0.266 61 T C 1.686 176.474 174.700 0.147 0.000 1.040 61 T CA 1.203 63.365 62.100 0.104 0.000 1.141 61 T CB -0.085 68.820 68.868 0.062 0.000 0.868 61 T HN 0.225 nan 8.240 nan 0.000 0.444 62 K N 1.157 121.622 120.400 0.108 0.000 2.057 62 K HA -0.090 4.225 4.320 -0.008 0.000 0.206 62 K C 2.519 179.188 176.600 0.116 0.000 1.050 62 K CA 1.033 57.379 56.287 0.097 0.000 0.935 62 K CB -0.161 32.381 32.500 0.070 0.000 0.715 62 K HN 0.156 nan 8.250 nan 0.000 0.439 63 R N 0.076 120.654 120.500 0.130 0.000 2.081 63 R HA -0.191 4.145 4.340 -0.008 0.000 0.235 63 R C 2.434 178.841 176.300 0.179 0.000 1.131 63 R CA 1.594 57.777 56.100 0.139 0.000 0.960 63 R CB -0.554 29.831 30.300 0.142 0.000 0.856 63 R HN 0.450 nan 8.270 nan 0.000 0.436 64 H N 0.404 119.550 119.070 0.127 0.000 2.353 64 H HA -0.157 4.394 4.556 -0.009 0.000 0.300 64 H C 1.937 177.326 175.328 0.102 0.000 1.090 64 H CA 2.104 58.252 56.048 0.167 0.000 1.327 64 H CB 0.115 29.995 29.762 0.197 0.000 1.383 64 H HN 0.391 nan 8.280 nan 0.000 0.508 65 Q N 0.366 120.251 119.800 0.141 0.000 2.084 65 Q HA -0.103 4.232 4.340 -0.008 0.000 0.202 65 Q C 2.496 178.496 176.000 0.001 0.000 0.978 65 Q CA 1.811 57.649 55.803 0.058 0.000 0.844 65 Q CB 0.113 28.916 28.738 0.108 0.000 0.898 65 Q HN 0.286 nan 8.270 nan 0.000 0.426 66 V N 0.087 120.022 119.914 0.035 0.000 2.332 66 V HA -0.356 3.759 4.120 -0.008 0.000 0.248 66 V C 2.388 178.473 176.094 -0.015 0.000 1.055 66 V CA 1.734 64.051 62.300 0.027 0.000 1.038 66 V CB -0.561 31.292 31.823 0.050 0.000 0.651 66 V HN 0.600 nan 8.190 nan 0.000 0.450 67 C N -0.959 118.315 119.300 -0.042 0.000 2.440 67 C HA -0.066 4.389 4.460 -0.008 0.000 0.278 67 C C 2.732 177.563 174.990 -0.265 0.000 1.295 67 C CA 0.607 59.581 59.018 -0.074 0.000 1.738 67 C CB -0.731 27.013 27.740 0.007 0.000 1.987 67 C HN 0.441 nan 8.230 nan 0.000 0.492 68 V N 0.805 120.442 119.914 -0.463 0.000 2.358 68 V HA -0.230 3.885 4.120 -0.008 0.000 0.246 68 V C 2.475 178.496 176.094 -0.121 0.000 1.047 68 V CA 2.252 64.233 62.300 -0.532 0.000 1.035 68 V CB -0.726 30.785 31.823 -0.519 0.000 0.658 68 V HN 0.616 nan 8.190 nan 0.000 0.452 69 E N 0.258 120.408 120.200 -0.083 0.000 2.058 69 E HA -0.255 4.090 4.350 -0.008 0.000 0.194 69 E C 2.236 178.806 176.600 -0.051 0.000 0.997 69 E CA 1.544 57.917 56.400 -0.046 0.000 0.801 69 E CB -0.245 29.456 29.700 0.000 0.000 0.746 69 E HN 0.561 nan 8.360 nan 0.000 0.450 70 A N 0.452 123.244 122.820 -0.046 0.000 1.902 70 A HA -0.172 4.143 4.320 -0.008 0.000 0.217 70 A C 2.013 179.536 177.584 -0.100 0.000 1.181 70 A CA 1.315 53.320 52.037 -0.053 0.000 0.623 70 A CB -0.891 18.101 19.000 -0.013 0.000 0.818 70 A HN 0.507 nan 8.150 nan 0.000 0.443 71 F N -0.516 119.270 119.950 -0.272 0.000 2.075 71 F HA -0.148 4.374 4.527 -0.009 0.000 0.297 71 F C 1.893 177.354 175.800 -0.565 0.000 1.113 71 F CA 1.942 59.686 58.000 -0.426 0.000 1.218 71 F CB -0.313 38.329 39.000 -0.597 0.000 0.984 71 F HN 0.212 nan 8.300 nan 0.000 0.472 72 F N 0.156 120.013 119.950 -0.155 0.000 2.367 72 F HA 0.023 4.547 4.527 -0.006 0.000 0.298 72 F C 2.395 178.022 175.800 -0.288 0.000 1.094 72 F CA 0.783 58.642 58.000 -0.236 0.000 1.409 72 F CB -0.496 38.452 39.000 -0.088 0.000 1.064 72 F HN -0.213 nan 8.300 nan 0.000 0.528 73 R N 0.043 120.471 120.500 -0.121 0.000 2.127 73 R HA -0.116 4.219 4.340 -0.008 0.000 0.238 73 R C 2.488 178.644 176.300 -0.241 0.000 1.134 73 R CA 1.099 57.103 56.100 -0.161 0.000 0.975 73 R CB -0.961 29.259 30.300 -0.133 0.000 0.865 73 R HN 0.367 nan 8.270 nan 0.000 0.447 74 G N 0.535 109.120 108.800 -0.358 0.000 2.471 74 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.219 74 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.219 74 G C 1.213 175.794 174.900 -0.532 0.000 1.125 74 G CA 0.875 45.716 45.100 -0.432 0.000 0.775 74 G HN 0.552 nan 8.290 nan 0.000 0.548 75 C N -1.610 117.313 119.300 -0.628 0.000 2.563 75 C HA 0.705 5.160 4.460 -0.008 0.000 0.307 75 C C 1.802 176.587 174.990 -0.342 0.000 1.371 75 C CA -0.394 58.230 59.018 -0.656 0.000 1.772 75 C CB -0.792 26.180 27.740 -1.280 0.000 2.283 75 C HN 1.007 nan 8.230 nan 0.000 0.570 76 G N 1.032 109.693 108.800 -0.232 0.000 2.175 76 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.244 76 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.244 76 G C -0.003 174.866 174.900 -0.052 0.000 0.982 76 G CA 0.250 45.276 45.100 -0.123 0.000 0.641 76 G HN 0.589 nan 8.290 nan 0.000 0.527 77 M N 0.063 119.644 119.600 -0.031 0.000 2.240 77 M HA 0.631 5.106 4.480 -0.008 0.000 0.333 77 M C 0.319 176.563 176.300 -0.093 0.000 1.110 77 M CA 0.364 55.661 55.300 -0.005 0.000 1.173 77 M CB 1.295 33.930 32.600 0.058 0.000 1.458 77 M HN 0.253 nan 8.290 nan 0.000 0.458 78 E N 0.676 120.805 120.200 -0.118 0.000 2.390 78 E HA 0.329 4.674 4.350 -0.008 0.000 0.280 78 E C -1.963 174.545 176.600 -0.154 0.000 0.992 78 E CA -0.514 55.785 56.400 -0.168 0.000 0.790 78 E CB 1.028 30.689 29.700 -0.063 0.000 1.248 78 E HN 0.416 nan 8.360 nan 0.000 0.447 79 Y N 1.814 122.109 120.300 -0.007 0.000 2.610 79 Y HA 0.286 4.831 4.550 -0.009 0.000 0.332 79 Y C 1.864 177.758 175.900 -0.011 0.000 1.201 79 Y CA 1.552 59.644 58.100 -0.014 0.000 1.465 79 Y CB 0.897 39.349 38.460 -0.014 0.000 1.283 79 Y HN 0.801 nan 8.280 nan 0.000 0.563 80 G N 2.194 111.087 108.800 0.154 0.000 2.189 80 G HA2 -0.355 3.600 3.960 -0.008 0.000 0.267 80 G HA3 -0.355 3.600 3.960 -0.008 0.000 0.267 80 G C 0.141 175.068 174.900 0.046 0.000 0.975 80 G CA 0.266 45.413 45.100 0.079 0.000 0.644 80 G HN 0.562 nan 8.290 nan 0.000 0.537 81 K N 1.246 121.667 120.400 0.036 0.000 2.281 81 K HA 0.419 4.735 4.320 -0.008 0.000 0.272 81 K C -0.166 176.449 176.600 0.026 0.000 1.048 81 K CA -0.479 55.823 56.287 0.025 0.000 0.898 81 K CB 0.391 32.900 32.500 0.014 0.000 1.128 81 K HN 0.354 nan 8.250 nan 0.000 0.460 82 E N 4.731 124.950 120.200 0.030 0.000 2.105 82 E HA 0.127 4.472 4.350 -0.008 0.000 0.285 82 E C -0.618 176.022 176.600 0.067 0.000 1.055 82 E CA -0.208 56.214 56.400 0.037 0.000 0.843 82 E CB 1.090 30.809 29.700 0.030 0.000 1.067 82 E HN 0.495 nan 8.360 nan 0.000 0.398 83 I N 2.569 123.199 120.570 0.101 0.000 2.378 83 I HA 0.433 4.598 4.170 -0.008 0.000 0.291 83 I C -0.428 175.843 176.117 0.258 0.000 0.992 83 I CA -0.468 60.929 61.300 0.162 0.000 1.154 83 I CB 0.931 39.054 38.000 0.205 0.000 1.315 83 I HN 0.527 nan 8.210 nan 0.000 0.448 84 A N 5.575 128.503 122.820 0.179 0.000 2.248 84 A HA 0.306 4.621 4.320 -0.008 0.000 0.316 84 A C 0.312 177.825 177.584 -0.117 0.000 1.101 84 A CA -0.411 51.701 52.037 0.124 0.000 0.875 84 A CB 0.332 19.369 19.000 0.061 0.000 1.207 84 A HN 0.829 nan 8.150 nan 0.000 0.504 85 F N 0.998 120.506 119.950 -0.737 0.000 2.134 85 F HA -0.010 4.511 4.527 -0.009 0.000 0.299 85 F C -0.940 174.735 175.800 -0.208 0.000 1.097 85 F CA 2.141 59.623 58.000 -0.863 0.000 1.264 85 F CB -1.042 37.367 39.000 -0.984 0.000 1.001 85 F HN 0.358 nan 8.300 nan 0.000 0.479 86 P HA -0.236 nan 4.420 nan 0.000 0.215 86 P C 1.486 178.649 177.300 -0.228 0.000 1.157 86 P CA 2.063 64.997 63.100 -0.277 0.000 0.868 86 P CB -0.238 31.416 31.700 -0.078 0.000 0.788 87 Q N -1.590 118.145 119.800 -0.108 0.000 2.119 87 Q HA -0.188 4.147 4.340 -0.008 0.000 0.201 87 Q C 1.977 177.973 176.000 -0.006 0.000 0.972 87 Q CA 1.167 56.944 55.803 -0.045 0.000 0.847 87 Q CB -0.628 28.116 28.738 0.011 0.000 0.903 87 Q HN 0.090 nan 8.270 nan 0.000 0.433 88 F N 0.648 120.511 119.950 -0.145 0.000 2.095 88 F HA -0.243 4.281 4.527 -0.006 0.000 0.298 88 F C 1.795 177.552 175.800 -0.071 0.000 1.104 88 F CA 1.343 59.331 58.000 -0.021 0.000 1.232 88 F CB -0.350 38.733 39.000 0.139 0.000 0.987 88 F HN 0.199 nan 8.300 nan 0.000 0.475 89 L N 0.451 121.479 121.223 -0.324 0.000 2.093 89 L HA -0.186 4.149 4.340 -0.008 0.000 0.208 89 L C 1.950 178.693 176.870 -0.212 0.000 1.085 89 L CA 1.901 56.492 54.840 -0.415 0.000 0.755 89 L CB -0.981 40.664 42.059 -0.689 0.000 0.904 89 L HN 0.030 nan 8.230 nan 0.000 0.435 90 D N -0.514 119.770 120.400 -0.192 0.000 2.144 90 D HA -0.143 4.492 4.640 -0.008 0.000 0.199 90 D C 2.116 178.304 176.300 -0.187 0.000 0.984 90 D CA 1.359 55.265 54.000 -0.158 0.000 0.834 90 D CB -0.485 40.244 40.800 -0.119 0.000 0.955 90 D HN 0.487 nan 8.370 nan 0.000 0.465 91 G N -0.343 108.336 108.800 -0.202 0.000 2.440 91 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.218 91 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.218 91 G C 1.473 176.135 174.900 -0.396 0.000 1.154 91 G CA 0.437 45.364 45.100 -0.289 0.000 0.767 91 G HN 0.287 nan 8.290 nan 0.000 0.552 92 W N 1.022 122.038 121.300 -0.473 0.000 2.402 92 W HA 0.117 4.771 4.660 -0.010 0.000 0.286 92 W C 2.775 179.113 176.519 -0.301 0.000 1.221 92 W CA 1.100 58.193 57.345 -0.419 0.000 1.257 92 W CB 0.159 29.236 29.460 -0.639 0.000 1.120 92 W HN 0.153 nan 8.180 nan 0.000 0.551 93 K N -0.028 120.234 120.400 -0.230 0.000 2.057 93 K HA -0.214 4.101 4.320 -0.008 0.000 0.207 93 K C 1.891 178.254 176.600 -0.395 0.000 1.049 93 K CA 1.554 57.356 56.287 -0.808 0.000 0.931 93 K CB -0.410 31.546 32.500 -0.907 0.000 0.714 93 K HN 0.279 nan 8.250 nan 0.000 0.440 94 Q N 0.618 120.252 119.800 -0.278 0.000 2.050 94 Q HA -0.159 4.176 4.340 -0.008 0.000 0.202 94 Q C 2.214 178.066 176.000 -0.247 0.000 0.980 94 Q CA 1.156 56.831 55.803 -0.213 0.000 0.840 94 Q CB -0.184 28.430 28.738 -0.207 0.000 0.898 94 Q HN 0.172 nan 8.270 nan 0.000 0.424 95 L N 0.817 121.824 121.223 -0.360 0.000 2.012 95 L HA -0.167 4.168 4.340 -0.008 0.000 0.210 95 L C 2.183 178.773 176.870 -0.467 0.000 1.073 95 L CA 2.234 56.788 54.840 -0.475 0.000 0.748 95 L CB -0.896 40.696 42.059 -0.778 0.000 0.891 95 L HN 0.148 nan 8.230 nan 0.000 0.431 96 A N -1.508 121.093 122.820 -0.365 0.000 1.883 96 A HA -0.236 4.079 4.320 -0.008 0.000 0.217 96 A C 2.279 179.736 177.584 -0.211 0.000 1.186 96 A CA 2.491 54.261 52.037 -0.447 0.000 0.624 96 A CB -1.343 17.799 19.000 0.236 0.000 0.822 96 A HN 0.545 nan 8.150 nan 0.000 0.444 97 T N 0.592 115.133 114.554 -0.021 0.000 2.684 97 T HA -0.180 4.165 4.350 -0.008 0.000 0.267 97 T C 2.388 177.055 174.700 -0.055 0.000 1.036 97 T CA 2.234 64.340 62.100 0.010 0.000 1.148 97 T CB -0.517 68.380 68.868 0.049 0.000 0.863 97 T HN 0.828 nan 8.240 nan 0.000 0.436 98 S N 1.807 117.440 115.700 -0.110 0.000 2.368 98 S HA -0.130 4.335 4.470 -0.008 0.000 0.225 98 S C 1.933 176.491 174.600 -0.069 0.000 1.030 98 S CA 0.858 59.002 58.200 -0.092 0.000 0.999 98 S CB -0.406 62.717 63.200 -0.128 0.000 0.844 98 S HN 0.406 nan 8.310 nan 0.000 0.459 99 E N 1.602 121.714 120.200 -0.147 0.000 2.077 99 E HA -0.017 4.328 4.350 -0.008 0.000 0.193 99 E C 2.189 178.839 176.600 0.084 0.000 0.989 99 E CA 1.013 57.382 56.400 -0.051 0.000 0.800 99 E CB -0.457 29.097 29.700 -0.244 0.000 0.746 99 E HN 0.566 nan 8.360 nan 0.000 0.452 100 L N 0.697 121.935 121.223 0.026 0.000 2.141 100 L HA -0.145 4.190 4.340 -0.008 0.000 0.209 100 L C 2.465 179.437 176.870 0.170 0.000 1.094 100 L CA 1.024 55.942 54.840 0.131 0.000 0.763 100 L CB -0.234 41.864 42.059 0.064 0.000 0.908 100 L HN 0.014 nan 8.230 nan 0.000 0.437 101 K N 0.204 120.660 120.400 0.093 0.000 2.057 101 K HA -0.156 4.159 4.320 -0.008 0.000 0.206 101 K C 2.138 178.802 176.600 0.106 0.000 1.050 101 K CA 1.193 57.529 56.287 0.082 0.000 0.935 101 K CB -0.021 32.501 32.500 0.036 0.000 0.715 101 K HN 0.250 nan 8.250 nan 0.000 0.439 102 K N 0.220 120.692 120.400 0.121 0.000 2.026 102 K HA -0.182 4.133 4.320 -0.008 0.000 0.208 102 K C 1.895 178.608 176.600 0.187 0.000 1.048 102 K CA 1.317 57.682 56.287 0.131 0.000 0.929 102 K CB -0.216 32.367 32.500 0.138 0.000 0.713 102 K HN 0.360 nan 8.250 nan 0.000 0.439 103 W N 1.487 122.822 121.300 0.059 0.000 2.318 103 W HA -0.269 4.386 4.660 -0.008 0.000 0.313 103 W C 1.953 178.499 176.519 0.045 0.000 1.221 103 W CA 1.986 59.372 57.345 0.070 0.000 1.266 103 W CB -0.164 29.355 29.460 0.099 0.000 1.150 103 W HN 0.127 nan 8.180 nan 0.000 0.496 104 A N 1.260 124.184 122.820 0.174 0.000 1.969 104 A HA -0.208 4.107 4.320 -0.008 0.000 0.218 104 A C 1.935 179.500 177.584 -0.032 0.000 1.169 104 A CA 1.725 53.791 52.037 0.048 0.000 0.635 104 A CB -0.761 18.297 19.000 0.096 0.000 0.810 104 A HN 0.513 nan 8.150 nan 0.000 0.445 105 R N -1.362 119.131 120.500 -0.011 0.000 2.388 105 R HA 0.127 4.463 4.340 -0.008 0.000 0.247 105 R C 0.244 176.509 176.300 -0.059 0.000 0.931 105 R CA 0.468 56.550 56.100 -0.029 0.000 1.082 105 R CB -0.530 29.769 30.300 -0.002 0.000 1.135 105 R HN 0.198 nan 8.270 nan 0.000 0.525 106 N N 1.724 120.355 118.700 -0.116 0.000 2.735 106 N HA -0.210 4.525 4.740 -0.008 0.000 0.248 106 N C -1.165 174.304 175.510 -0.067 0.000 1.083 106 N CA 1.183 54.145 53.050 -0.146 0.000 0.703 106 N CB -0.819 37.586 38.487 -0.136 0.000 1.005 106 N HN 0.780 nan 8.380 nan 0.000 0.550 107 E N 0.333 120.524 120.200 -0.016 0.000 2.175 107 E HA 0.397 4.743 4.350 -0.008 0.000 0.278 107 E C -2.400 174.243 176.600 0.070 0.000 0.969 107 E CA -2.187 54.228 56.400 0.025 0.000 0.796 107 E CB 0.966 30.688 29.700 0.037 0.000 1.104 107 E HN 0.077 nan 8.360 nan 0.000 0.395 108 P HA -0.027 nan 4.420 nan 0.000 0.265 108 P C -0.559 176.846 177.300 0.176 0.000 1.193 108 P CA 0.022 63.200 63.100 0.130 0.000 0.765 108 P CB 0.527 32.291 31.700 0.107 0.000 0.823 109 T N 0.065 114.775 114.554 0.259 0.000 2.882 109 T HA 0.239 4.584 4.350 -0.008 0.000 0.287 109 T C 1.448 176.316 174.700 0.280 0.000 1.014 109 T CA -0.706 61.566 62.100 0.287 0.000 1.049 109 T CB 0.317 69.425 68.868 0.399 0.000 1.001 109 T HN 0.162 nan 8.240 nan 0.000 0.525 110 L N 0.854 122.245 121.223 0.281 0.000 2.131 110 L HA 0.002 4.337 4.340 -0.008 0.000 0.210 110 L C 2.487 179.666 176.870 0.516 0.000 1.092 110 L CA 0.799 55.842 54.840 0.338 0.000 0.759 110 L CB -0.614 41.600 42.059 0.258 0.000 0.903 110 L HN 0.635 nan 8.230 nan 0.000 0.435 111 I N 0.126 121.055 120.570 0.598 0.000 2.353 111 I HA -0.211 3.954 4.170 -0.008 0.000 0.248 111 I C 2.640 178.982 176.117 0.374 0.000 1.119 111 I CA 1.207 62.824 61.300 0.529 0.000 1.417 111 I CB -0.339 38.003 38.000 0.570 0.000 1.078 111 I HN 0.096 nan 8.210 nan 0.000 0.421 112 R N 1.208 121.911 120.500 0.338 0.000 2.073 112 R HA -0.159 4.176 4.340 -0.008 0.000 0.234 112 R C 2.071 178.510 176.300 0.233 0.000 1.134 112 R CA 2.049 58.298 56.100 0.248 0.000 0.952 112 R CB -0.690 29.754 30.300 0.241 0.000 0.850 112 R HN 0.492 nan 8.270 nan 0.000 0.433 113 E N -1.226 119.130 120.200 0.260 0.000 2.106 113 E HA -0.199 4.146 4.350 -0.008 0.000 0.192 113 E C 1.547 178.340 176.600 0.321 0.000 0.984 113 E CA 0.979 57.522 56.400 0.239 0.000 0.806 113 E CB -0.370 29.451 29.700 0.202 0.000 0.750 113 E HN 0.394 nan 8.360 nan 0.000 0.458 114 W N 1.664 123.032 121.300 0.114 0.000 2.355 114 W HA -0.063 4.592 4.660 -0.008 0.000 0.309 114 W C 2.190 178.815 176.519 0.177 0.000 1.206 114 W CA 1.770 59.161 57.345 0.076 0.000 1.284 114 W CB -0.962 28.454 29.460 -0.072 0.000 1.145 114 W HN 0.019 nan 8.180 nan 0.000 0.502 115 G N 0.411 109.370 108.800 0.265 0.000 2.446 115 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.217 115 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.217 115 G C 1.309 176.393 174.900 0.306 0.000 1.168 115 G CA 1.396 46.637 45.100 0.235 0.000 0.771 115 G HN 0.214 nan 8.290 nan 0.000 0.551 116 D N 1.010 121.534 120.400 0.207 0.000 2.133 116 D HA -0.097 4.538 4.640 -0.008 0.000 0.195 116 D C 2.795 179.268 176.300 0.288 0.000 0.997 116 D CA 1.374 55.487 54.000 0.188 0.000 0.840 116 D CB -0.447 40.437 40.800 0.141 0.000 0.947 116 D HN 0.337 nan 8.370 nan 0.000 0.452 117 A N 0.439 123.464 122.820 0.341 0.000 1.930 117 A HA -0.089 4.226 4.320 -0.008 0.000 0.217 117 A C 2.538 180.373 177.584 0.418 0.000 1.175 117 A CA 0.979 53.244 52.037 0.380 0.000 0.627 117 A CB -0.534 18.734 19.000 0.447 0.000 0.815 117 A HN 0.147 nan 8.150 nan 0.000 0.443 118 V N -1.356 118.839 119.914 0.468 0.000 2.307 118 V HA -0.196 3.919 4.120 -0.008 0.000 0.245 118 V C 2.265 178.562 176.094 0.339 0.000 1.045 118 V CA 1.868 64.370 62.300 0.337 0.000 1.024 118 V CB -0.984 30.970 31.823 0.218 0.000 0.651 118 V HN 0.535 nan 8.190 nan 0.000 0.449 119 F N 0.827 120.909 119.950 0.219 0.000 2.171 119 F HA -0.170 4.352 4.527 -0.008 0.000 0.300 119 F C 2.217 178.141 175.800 0.207 0.000 1.090 119 F CA 1.945 60.087 58.000 0.238 0.000 1.293 119 F CB -0.543 38.537 39.000 0.134 0.000 1.013 119 F HN 0.245 nan 8.300 nan 0.000 0.486 120 D N 0.239 120.839 120.400 0.334 0.000 2.178 120 D HA -0.164 4.471 4.640 -0.008 0.000 0.201 120 D C 2.154 178.532 176.300 0.130 0.000 0.980 120 D CA 1.086 55.214 54.000 0.212 0.000 0.842 120 D CB -0.191 40.714 40.800 0.175 0.000 0.948 120 D HN 0.278 nan 8.370 nan 0.000 0.472 121 I N -0.699 119.905 120.570 0.057 0.000 2.361 121 I HA -0.209 3.957 4.170 -0.008 0.000 0.251 121 I C 1.250 177.267 176.117 -0.166 0.000 1.133 121 I CA 0.767 61.995 61.300 -0.120 0.000 1.413 121 I CB -0.169 37.659 38.000 -0.288 0.000 1.073 121 I HN 0.024 nan 8.210 nan 0.000 0.424 122 F N 0.028 120.011 119.950 0.054 0.000 2.797 122 F HA 0.048 4.570 4.527 -0.008 0.000 0.302 122 F C 1.330 177.163 175.800 0.055 0.000 1.130 122 F CA -0.189 57.832 58.000 0.034 0.000 1.387 122 F CB -0.132 38.852 39.000 -0.026 0.000 1.107 122 F HN 0.016 nan 8.300 nan 0.000 0.577 129 T N -1.007 113.755 114.554 0.348 0.000 2.887 129 T HA 0.818 5.163 4.350 -0.008 0.000 0.288 129 T C -0.650 174.206 174.700 0.260 0.000 1.021 129 T CA -0.762 61.552 62.100 0.356 0.000 1.000 129 T CB 2.514 71.476 68.868 0.156 0.000 1.034 129 T HN 0.131 nan 8.240 nan 0.000 0.467 130 I N 2.690 123.316 120.570 0.093 0.000 2.509 130 I HA 0.425 4.590 4.170 -0.008 0.000 0.293 130 I C 0.880 177.032 176.117 0.058 0.000 1.020 130 I CA -0.930 60.286 61.300 -0.140 0.000 1.088 130 I CB 2.600 40.264 38.000 -0.561 0.000 1.267 130 I HN 0.990 nan 8.210 nan 0.000 0.430 131 T N 2.252 116.807 114.554 0.001 0.000 2.847 131 T HA 0.210 4.555 4.350 -0.008 0.000 0.279 131 T C 0.882 175.497 174.700 -0.142 0.000 0.984 131 T CA -0.644 61.475 62.100 0.031 0.000 0.988 131 T CB 1.279 70.132 68.868 -0.025 0.000 1.040 131 T HN 0.470 nan 8.240 nan 0.000 0.528 132 L N 0.565 121.509 121.223 -0.465 0.000 2.046 132 L HA -0.009 4.326 4.340 -0.008 0.000 0.208 132 L C 1.956 178.570 176.870 -0.427 0.000 1.077 132 L CA 1.949 56.181 54.840 -1.015 0.000 0.747 132 L CB -1.168 40.362 42.059 -0.882 0.000 0.896 132 L HN 0.716 nan 8.230 nan 0.000 0.432 133 D N -0.326 119.927 120.400 -0.245 0.000 2.144 133 D HA -0.180 4.455 4.640 -0.008 0.000 0.199 133 D C 2.085 178.309 176.300 -0.127 0.000 0.984 133 D CA 1.319 55.231 54.000 -0.146 0.000 0.834 133 D CB 0.067 40.815 40.800 -0.087 0.000 0.955 133 D HN 0.551 nan 8.370 nan 0.000 0.465 134 E N -0.139 119.959 120.200 -0.171 0.000 2.072 134 E HA -0.143 4.202 4.350 -0.008 0.000 0.191 134 E C 1.999 178.390 176.600 -0.348 0.000 0.985 134 E CA 0.451 56.658 56.400 -0.323 0.000 0.801 134 E CB -0.148 29.201 29.700 -0.584 0.000 0.750 134 E HN 0.436 nan 8.360 nan 0.000 0.452 135 W N 2.026 123.067 121.300 -0.431 0.000 2.363 135 W HA -0.195 4.461 4.660 -0.007 0.000 0.296 135 W C 1.604 178.069 176.519 -0.091 0.000 1.212 135 W CA 1.098 58.301 57.345 -0.237 0.000 1.260 135 W CB 0.088 29.482 29.460 -0.110 0.000 1.131 135 W HN -0.011 nan 8.180 nan 0.000 0.530 136 K N 0.175 120.479 120.400 -0.161 0.000 2.057 136 K HA -0.173 4.142 4.320 -0.008 0.000 0.207 136 K C 2.297 178.800 176.600 -0.162 0.000 1.049 136 K CA 1.662 57.832 56.287 -0.196 0.000 0.931 136 K CB -0.507 31.914 32.500 -0.131 0.000 0.714 136 K HN 0.092 nan 8.250 nan 0.000 0.440 137 A N 0.643 123.417 122.820 -0.076 0.000 1.902 137 A HA -0.208 4.107 4.320 -0.008 0.000 0.217 137 A C 2.057 179.653 177.584 0.019 0.000 1.181 137 A CA 1.303 53.344 52.037 0.007 0.000 0.623 137 A CB -0.785 18.284 19.000 0.115 0.000 0.818 137 A HN 0.417 nan 8.150 nan 0.000 0.443 138 Y N 0.914 121.182 120.300 -0.053 0.000 2.165 138 Y HA -0.103 4.443 4.550 -0.008 0.000 0.286 138 Y C 2.453 178.211 175.900 -0.237 0.000 1.155 138 Y CA 1.494 59.567 58.100 -0.046 0.000 1.164 138 Y CB -0.737 37.703 38.460 -0.034 0.000 0.978 138 Y HN 0.237 nan 8.280 nan 0.000 0.513 139 G N -0.198 108.324 108.800 -0.464 0.000 2.442 139 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.219 139 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.219 139 G C 1.704 176.434 174.900 -0.284 0.000 1.141 139 G CA 1.063 45.895 45.100 -0.447 0.000 0.763 139 G HN 0.378 nan 8.290 nan 0.000 0.554 140 K N -0.397 119.877 120.400 -0.211 0.000 2.062 140 K HA 0.182 4.497 4.320 -0.008 0.000 0.205 140 K C 2.437 178.960 176.600 -0.128 0.000 1.051 140 K CA 0.594 56.803 56.287 -0.131 0.000 0.941 140 K CB -0.132 32.316 32.500 -0.088 0.000 0.719 140 K HN 0.299 nan 8.250 nan 0.000 0.440 141 I N 0.755 121.225 120.570 -0.165 0.000 2.233 141 I HA -0.248 3.917 4.170 -0.008 0.000 0.243 141 I C 2.388 178.400 176.117 -0.175 0.000 1.093 141 I CA 1.270 62.490 61.300 -0.134 0.000 1.380 141 I CB -0.220 37.728 38.000 -0.087 0.000 1.067 141 I HN 0.180 nan 8.210 nan 0.000 0.413 142 S N 0.367 115.837 115.700 -0.382 0.000 2.453 142 S HA 0.027 4.492 4.470 -0.008 0.000 0.231 142 S C 1.849 176.468 174.600 0.032 0.000 1.005 142 S CA 0.696 58.740 58.200 -0.259 0.000 0.949 142 S CB -0.040 62.760 63.200 -0.666 0.000 0.774 142 S HN 0.630 nan 8.310 nan 0.000 0.510 143 G N 1.186 109.965 108.800 -0.034 0.000 2.184 143 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.264 143 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.264 143 G C 0.546 175.431 174.900 -0.025 0.000 0.975 143 G CA 0.386 45.552 45.100 0.110 0.000 0.642 143 G HN 0.621 nan 8.290 nan 0.000 0.536 144 I N 0.182 120.638 120.570 -0.190 0.000 2.493 144 I HA 0.223 4.388 4.170 -0.008 0.000 0.254 144 I C 1.324 177.309 176.117 -0.221 0.000 1.160 144 I CA 1.810 62.854 61.300 -0.427 0.000 1.445 144 I CB 0.207 38.073 38.000 -0.223 0.000 1.086 144 I HN 0.304 nan 8.210 nan 0.000 0.433 145 S N 0.540 116.159 115.700 -0.134 0.000 2.564 145 S HA 0.360 4.825 4.470 -0.008 0.000 0.141 145 S C -1.973 172.567 174.600 -0.100 0.000 1.474 145 S CA -0.989 57.173 58.200 -0.064 0.000 1.236 145 S CB 0.550 63.768 63.200 0.031 0.000 1.481 145 S HN 0.056 nan 8.310 nan 0.000 0.397 146 P HA 0.052 nan 4.420 nan 0.000 0.233 146 P C 0.496 177.764 177.300 -0.053 0.000 1.167 146 P CA 0.297 63.356 63.100 -0.067 0.000 0.770 146 P CB 0.021 31.699 31.700 -0.036 0.000 0.837 147 S N 0.768 116.446 115.700 -0.036 0.000 2.499 147 S HA 0.086 4.551 4.470 -0.008 0.000 0.275 147 S C 1.502 176.081 174.600 -0.035 0.000 1.257 147 S CA -0.519 57.665 58.200 -0.026 0.000 1.050 147 S CB 0.594 63.790 63.200 -0.007 0.000 0.937 147 S HN 0.149 nan 8.310 nan 0.000 0.490 148 Q N 3.462 123.239 119.800 -0.039 0.000 2.224 148 Q HA -0.116 4.220 4.340 -0.008 0.000 0.203 148 Q C 1.250 177.236 176.000 -0.023 0.000 0.970 148 Q CA 1.525 57.301 55.803 -0.046 0.000 0.865 148 Q CB -0.247 28.460 28.738 -0.051 0.000 0.922 148 Q HN 0.855 nan 8.270 nan 0.000 0.445 149 E N 1.064 121.258 120.200 -0.011 0.000 2.110 149 E HA -0.173 4.172 4.350 -0.008 0.000 0.193 149 E C 1.414 178.027 176.600 0.022 0.000 0.988 149 E CA 1.153 57.555 56.400 0.003 0.000 0.804 149 E CB 0.057 29.759 29.700 0.003 0.000 0.745 149 E HN 0.459 nan 8.360 nan 0.000 0.458 150 D N 0.021 120.436 120.400 0.025 0.000 2.178 150 D HA -0.096 4.539 4.640 -0.008 0.000 0.202 150 D C 1.867 178.226 176.300 0.097 0.000 0.974 150 D CA 0.659 54.689 54.000 0.051 0.000 0.841 150 D CB -0.219 40.611 40.800 0.050 0.000 0.953 150 D HN 0.223 nan 8.370 nan 0.000 0.478 151 C N 0.820 120.172 119.300 0.086 0.000 2.457 151 C HA -0.029 4.426 4.460 -0.008 0.000 0.278 151 C C 2.521 177.639 174.990 0.213 0.000 1.309 151 C CA 0.153 59.296 59.018 0.208 0.000 1.735 151 C CB -0.654 27.099 27.740 0.021 0.000 1.992 151 C HN 0.402 nan 8.230 nan 0.000 0.493 152 E N 1.307 121.550 120.200 0.072 0.000 2.118 152 E HA -0.187 4.158 4.350 -0.008 0.000 0.195 152 E C 2.344 179.010 176.600 0.111 0.000 0.992 152 E CA 1.394 57.828 56.400 0.055 0.000 0.804 152 E CB -0.234 29.473 29.700 0.012 0.000 0.741 152 E HN 0.686 nan 8.360 nan 0.000 0.458 153 A N 0.861 123.736 122.820 0.092 0.000 1.902 153 A HA -0.196 4.119 4.320 -0.008 0.000 0.217 153 A C 2.372 180.006 177.584 0.083 0.000 1.181 153 A CA 1.897 53.979 52.037 0.075 0.000 0.623 153 A CB -0.927 18.098 19.000 0.043 0.000 0.818 153 A HN 0.189 nan 8.150 nan 0.000 0.443 154 T N -0.462 114.151 114.554 0.098 0.000 2.699 154 T HA -0.162 4.183 4.350 -0.008 0.000 0.268 154 T C 1.504 176.206 174.700 0.004 0.000 1.036 154 T CA 1.790 63.882 62.100 -0.013 0.000 1.147 154 T CB -0.426 68.463 68.868 0.036 0.000 0.862 154 T HN 0.397 nan 8.240 nan 0.000 0.446 155 F N 1.372 121.252 119.950 -0.116 0.000 2.206 155 F HA 0.101 4.623 4.527 -0.008 0.000 0.298 155 F C 2.511 178.262 175.800 -0.082 0.000 1.090 155 F CA 0.530 58.455 58.000 -0.125 0.000 1.323 155 F CB -0.397 38.548 39.000 -0.092 0.000 1.028 155 F HN -0.001 nan 8.300 nan 0.000 0.492 156 R N -0.946 119.625 120.500 0.118 0.000 2.081 156 R HA -0.202 4.133 4.340 -0.008 0.000 0.235 156 R C 2.305 178.599 176.300 -0.010 0.000 1.131 156 R CA 1.507 57.633 56.100 0.044 0.000 0.960 156 R CB -0.891 29.438 30.300 0.049 0.000 0.856 156 R HN 0.387 nan 8.270 nan 0.000 0.436 157 H N 0.568 119.584 119.070 -0.089 0.000 2.357 157 H HA -0.029 4.522 4.556 -0.008 0.000 0.301 157 H C 0.224 175.451 175.328 -0.169 0.000 1.082 157 H CA 0.919 56.893 56.048 -0.124 0.000 1.342 157 H CB -0.054 29.617 29.762 -0.151 0.000 1.389 157 H HN 0.127 nan 8.280 nan 0.000 0.511 158 C N 1.701 120.884 119.300 -0.196 0.000 2.595 158 C HA 0.067 4.522 4.460 -0.008 0.000 0.384 158 C C 0.515 175.342 174.990 -0.271 0.000 1.289 158 C CA -0.596 58.253 59.018 -0.281 0.000 2.372 158 C CB 0.499 28.013 27.740 -0.377 0.000 2.593 158 C HN 0.541 nan 8.230 nan 0.000 0.639 159 D N 1.394 121.648 120.400 -0.243 0.000 2.339 159 D HA 0.387 5.022 4.640 -0.008 0.000 0.256 159 D C -0.374 175.807 176.300 -0.198 0.000 1.214 159 D CA 0.155 54.043 54.000 -0.188 0.000 0.877 159 D CB 0.278 40.988 40.800 -0.150 0.000 1.111 159 D HN 0.327 nan 8.370 nan 0.000 0.478 160 L N 2.634 123.753 121.223 -0.174 0.000 2.416 160 L HA 0.372 4.707 4.340 -0.008 0.000 0.262 160 L C 0.877 177.684 176.870 -0.105 0.000 1.093 160 L CA -1.193 53.543 54.840 -0.172 0.000 0.801 160 L CB 0.871 42.847 42.059 -0.138 0.000 1.191 160 L HN 0.512 nan 8.230 nan 0.000 0.459 161 D N -0.595 119.755 120.400 -0.084 0.000 2.398 161 D HA -0.020 4.615 4.640 -0.008 0.000 0.264 161 D C 0.481 176.765 176.300 -0.027 0.000 1.263 161 D CA -0.353 53.618 54.000 -0.048 0.000 1.037 161 D CB 0.252 41.032 40.800 -0.032 0.000 1.101 161 D HN 0.291 nan 8.370 nan 0.000 0.551 162 N N -0.961 117.729 118.700 -0.016 0.000 2.453 162 N HA -0.028 4.707 4.740 -0.008 0.000 0.183 162 N C 1.196 176.707 175.510 0.001 0.000 1.041 162 N CA 1.168 54.213 53.050 -0.009 0.000 0.900 162 N CB -0.370 38.113 38.487 -0.006 0.000 0.961 162 N HN 0.580 nan 8.380 nan 0.000 0.443 163 A N -0.492 122.334 122.820 0.010 0.000 2.251 163 A HA 0.436 4.751 4.320 -0.008 0.000 0.209 163 A C 1.437 179.042 177.584 0.036 0.000 1.187 163 A CA 0.638 52.688 52.037 0.022 0.000 0.823 163 A CB -0.238 18.779 19.000 0.029 0.000 0.846 163 A HN 0.252 nan 8.150 nan 0.000 0.486 164 G N -0.254 108.565 108.800 0.033 0.000 2.136 164 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.242 164 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.242 164 G C -0.395 174.594 174.900 0.148 0.000 0.989 164 G CA 0.244 45.386 45.100 0.069 0.000 0.682 164 G HN 0.478 nan 8.290 nan 0.000 0.522 165 D N -0.670 119.789 120.400 0.098 0.000 2.332 165 D HA 0.613 5.248 4.640 -0.008 0.000 0.252 165 D C 0.262 176.518 176.300 -0.073 0.000 1.050 165 D CA -0.517 53.565 54.000 0.137 0.000 0.970 165 D CB 1.782 42.644 40.800 0.103 0.000 1.141 165 D HN 0.215 nan 8.370 nan 0.000 0.485 166 L N 1.434 122.555 121.223 -0.170 0.000 2.295 166 L HA 0.319 4.654 4.340 -0.008 0.000 0.285 166 L C -0.743 176.113 176.870 -0.024 0.000 1.035 166 L CA -0.505 54.118 54.840 -0.361 0.000 0.806 166 L CB 1.124 42.697 42.059 -0.809 0.000 1.214 166 L HN 0.324 nan 8.230 nan 0.000 0.426 167 D N 2.614 122.969 120.400 -0.075 0.000 2.217 167 D HA 0.183 4.818 4.640 -0.008 0.000 0.248 167 D C 0.711 176.851 176.300 -0.265 0.000 1.008 167 D CA -0.647 53.309 54.000 -0.073 0.000 0.914 167 D CB 1.601 42.340 40.800 -0.101 0.000 1.182 167 D HN 0.278 nan 8.370 nan 0.000 0.451 168 V N 1.310 120.802 119.914 -0.703 0.000 2.759 168 V HA -0.177 3.938 4.120 -0.008 0.000 0.256 168 V C 0.950 176.811 176.094 -0.388 0.000 1.080 168 V CA 1.837 63.537 62.300 -1.000 0.000 1.101 168 V CB -0.513 30.496 31.823 -1.357 0.000 0.698 168 V HN 0.544 nan 8.190 nan 0.000 0.477 169 D N -0.093 120.165 120.400 -0.236 0.000 2.117 169 D HA -0.168 4.467 4.640 -0.008 0.000 0.198 169 D C 2.098 178.355 176.300 -0.072 0.000 0.982 169 D CA 1.652 55.600 54.000 -0.086 0.000 0.828 169 D CB -0.081 40.689 40.800 -0.051 0.000 0.967 169 D HN 0.616 nan 8.370 nan 0.000 0.464 170 E N 0.160 120.281 120.200 -0.132 0.000 2.072 170 E HA -0.144 4.201 4.350 -0.008 0.000 0.191 170 E C 1.890 178.365 176.600 -0.207 0.000 0.985 170 E CA 0.811 57.121 56.400 -0.149 0.000 0.801 170 E CB -0.222 29.366 29.700 -0.187 0.000 0.750 170 E HN 0.018 nan 8.360 nan 0.000 0.452 171 M N 0.032 119.474 119.600 -0.263 0.000 2.229 171 M HA -0.064 4.411 4.480 -0.008 0.000 0.264 171 M C 1.868 177.975 176.300 -0.322 0.000 1.063 171 M CA 1.650 56.719 55.300 -0.386 0.000 1.114 171 M CB -0.523 31.884 32.600 -0.322 0.000 1.387 171 M HN 0.111 nan 8.290 nan 0.000 0.420 172 T N 0.119 114.593 114.554 -0.133 0.000 2.737 172 T HA -0.092 4.253 4.350 -0.008 0.000 0.265 172 T C 1.890 176.561 174.700 -0.049 0.000 1.038 172 T CA 1.435 63.543 62.100 0.012 0.000 1.144 172 T CB -0.174 68.754 68.868 0.101 0.000 0.866 172 T HN 0.422 nan 8.240 nan 0.000 0.434 173 R N 0.843 121.296 120.500 -0.077 0.000 2.091 173 R HA -0.081 4.254 4.340 -0.008 0.000 0.238 173 R C 2.779 179.003 176.300 -0.128 0.000 1.136 173 R CA 1.138 57.155 56.100 -0.139 0.000 0.959 173 R CB -0.216 30.069 30.300 -0.026 0.000 0.856 173 R HN 0.402 nan 8.270 nan 0.000 0.437 174 Q N -0.140 119.575 119.800 -0.142 0.000 2.084 174 Q HA -0.163 4.172 4.340 -0.008 0.000 0.202 174 Q C 1.958 177.919 176.000 -0.066 0.000 0.978 174 Q CA 1.596 57.318 55.803 -0.135 0.000 0.844 174 Q CB -0.340 28.237 28.738 -0.268 0.000 0.898 174 Q HN 0.659 nan 8.270 nan 0.000 0.426 175 H N 0.233 119.249 119.070 -0.090 0.000 2.421 175 H HA -0.039 4.512 4.556 -0.008 0.000 0.298 175 H C 2.282 177.571 175.328 -0.064 0.000 1.087 175 H CA 0.587 56.619 56.048 -0.026 0.000 1.330 175 H CB 0.140 29.994 29.762 0.155 0.000 1.388 175 H HN 0.107 nan 8.280 nan 0.000 0.526 176 L N -0.480 120.748 121.223 0.009 0.000 2.012 176 L HA -0.153 4.182 4.340 -0.008 0.000 0.210 176 L C 2.856 179.760 176.870 0.057 0.000 1.073 176 L CA 1.308 56.128 54.840 -0.035 0.000 0.748 176 L CB -0.687 41.242 42.059 -0.217 0.000 0.891 176 L HN 0.374 nan 8.230 nan 0.000 0.431 177 G N -1.015 107.801 108.800 0.027 0.000 2.422 177 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.218 177 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.218 177 G C 1.443 176.407 174.900 0.107 0.000 1.140 177 G CA 0.300 45.439 45.100 0.065 0.000 0.775 177 G HN 0.234 nan 8.290 nan 0.000 0.545 178 F N -0.317 119.571 119.950 -0.103 0.000 2.179 178 F HA 0.193 4.715 4.527 -0.009 0.000 0.292 178 F C 2.184 177.905 175.800 -0.133 0.000 1.089 178 F CA 0.881 58.734 58.000 -0.245 0.000 1.295 178 F CB -0.032 38.647 39.000 -0.536 0.000 1.041 178 F HN 0.207 nan 8.300 nan 0.000 0.487 179 W N -2.015 119.413 121.300 0.213 0.000 2.576 179 W HA 0.004 4.659 4.660 -0.007 0.000 0.275 179 W C 1.844 178.777 176.519 0.689 0.000 1.241 179 W CA 0.545 58.018 57.345 0.213 0.000 1.328 179 W CB -0.322 29.250 29.460 0.187 0.000 1.092 179 W HN 0.026 nan 8.180 nan 0.000 0.586 180 Y N -0.909 119.848 120.300 0.762 0.000 2.422 180 Y HA -0.026 4.519 4.550 -0.009 0.000 0.291 180 Y C 2.506 178.603 175.900 0.328 0.000 1.144 180 Y CA 1.115 59.608 58.100 0.655 0.000 1.208 180 Y CB -0.220 38.499 38.460 0.432 0.000 1.195 180 Y HN -0.195 nan 8.280 nan 0.000 0.535 181 T N -2.566 112.173 114.554 0.308 0.000 3.044 181 T HA 0.153 4.498 4.350 -0.008 0.000 0.260 181 T C 0.606 175.303 174.700 -0.005 0.000 1.019 181 T CA -0.171 61.946 62.100 0.029 0.000 0.921 181 T CB 0.107 68.980 68.868 0.007 0.000 1.053 181 T HN 0.162 nan 8.240 nan 0.000 0.533 182 L N 2.091 123.383 121.223 0.115 0.000 3.634 182 L HA -0.123 4.212 4.340 -0.008 0.000 0.423 182 L C -0.352 176.535 176.870 0.029 0.000 1.253 182 L CA 0.332 55.221 54.840 0.083 0.000 0.885 182 L CB -1.716 40.417 42.059 0.123 0.000 1.789 182 L HN 0.471 nan 8.230 nan 0.000 0.904 183 D N 0.401 120.822 120.400 0.034 0.000 2.401 183 D HA 0.149 4.784 4.640 -0.008 0.000 0.254 183 D C -1.094 175.232 176.300 0.043 0.000 1.192 183 D CA -1.575 52.443 54.000 0.030 0.000 0.885 183 D CB 1.197 42.017 40.800 0.035 0.000 1.147 183 D HN 0.130 nan 8.370 nan 0.000 0.478 184 P HA -0.134 nan 4.420 nan 0.000 0.217 184 P C 0.825 178.168 177.300 0.073 0.000 1.148 184 P CA 0.919 64.046 63.100 0.045 0.000 0.828 184 P CB 0.279 31.996 31.700 0.029 0.000 0.783 185 E N -0.880 119.358 120.200 0.063 0.000 2.409 185 E HA -0.042 4.303 4.350 -0.008 0.000 0.198 185 E C 1.669 178.377 176.600 0.181 0.000 1.024 185 E CA 0.927 57.371 56.400 0.074 0.000 0.861 185 E CB -0.353 29.360 29.700 0.022 0.000 0.788 185 E HN 0.250 nan 8.360 nan 0.000 0.521 186 A N 0.810 123.735 122.820 0.175 0.000 2.220 186 A HA 0.016 4.331 4.320 -0.008 0.000 0.211 186 A C 0.562 178.237 177.584 0.151 0.000 1.176 186 A CA -0.258 51.902 52.037 0.206 0.000 0.834 186 A CB 0.278 19.381 19.000 0.171 0.000 0.868 186 A HN -0.046 nan 8.150 nan 0.000 0.488 187 D N 0.044 120.541 120.400 0.161 0.000 2.472 187 D HA 0.341 4.976 4.640 -0.008 0.000 0.237 187 D C 1.308 177.598 176.300 -0.016 0.000 1.141 187 D CA 1.954 56.032 54.000 0.129 0.000 0.875 187 D CB 0.577 41.430 40.800 0.089 0.000 1.192 187 D HN 0.514 nan 8.370 nan 0.000 0.450 188 G N 1.372 110.158 108.800 -0.024 0.000 2.157 188 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.248 188 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.248 188 G C 0.990 175.596 174.900 -0.490 0.000 0.979 188 G CA 0.425 45.431 45.100 -0.156 0.000 0.650 188 G HN 0.489 nan 8.290 nan 0.000 0.529 189 L N -0.595 120.145 121.223 -0.805 0.000 2.079 189 L HA 0.177 4.512 4.340 -0.008 0.000 0.210 189 L C 1.802 178.204 176.870 -0.781 0.000 1.081 189 L CA 2.000 56.208 54.840 -1.054 0.000 0.752 189 L CB -0.303 41.010 42.059 -1.244 0.000 0.896 189 L HN 0.359 nan 8.230 nan 0.000 0.433 190 Y N -0.217 119.758 120.300 -0.542 0.000 2.751 190 Y HA 0.499 5.044 4.550 -0.008 0.000 0.289 190 Y C 1.494 177.329 175.900 -0.108 0.000 1.110 190 Y CA -0.069 57.901 58.100 -0.217 0.000 1.251 190 Y CB -0.307 38.029 38.460 -0.207 0.000 1.178 190 Y HN 0.284 nan 8.280 nan 0.000 0.540 191 G N 1.163 109.947 108.800 -0.027 0.000 2.596 191 G HA2 -0.408 3.547 3.960 -0.008 0.000 0.295 191 G HA3 -0.408 3.547 3.960 -0.008 0.000 0.295 191 G C 0.956 175.868 174.900 0.021 0.000 1.240 191 G CA 0.572 45.677 45.100 0.008 0.000 0.985 191 G HN 0.401 nan 8.290 nan 0.000 0.555 192 N N 2.211 120.925 118.700 0.023 0.000 2.461 192 N HA 0.086 4.821 4.740 -0.008 0.000 0.188 192 N C 2.042 177.555 175.510 0.006 0.000 1.134 192 N CA 1.341 54.399 53.050 0.013 0.000 0.878 192 N CB -0.122 38.373 38.487 0.015 0.000 0.972 192 N HN 0.754 nan 8.380 nan 0.000 0.456 193 G N -0.176 108.640 108.800 0.026 0.000 2.421 193 G HA2 0.005 3.960 3.960 -0.008 0.000 0.217 193 G HA3 0.005 3.960 3.960 -0.008 0.000 0.217 193 G C 0.424 175.269 174.900 -0.093 0.000 1.143 193 G CA 0.468 45.577 45.100 0.014 0.000 0.784 193 G HN 0.139 nan 8.290 nan 0.000 0.541 194 V N 2.207 122.042 119.914 -0.132 0.000 2.569 194 V HA 0.343 4.458 4.120 -0.008 0.000 0.301 194 V C -2.041 173.958 176.094 -0.158 0.000 1.044 194 V CA -1.588 60.499 62.300 -0.354 0.000 0.874 194 V CB 2.539 34.270 31.823 -0.154 0.000 1.002 194 V HN 0.061 nan 8.190 nan 0.000 0.424 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.017 63.100 -0.138 0.000 0.800 195 P CB 0.000 31.616 31.700 -0.139 0.000 0.726