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 3kts_1_C DATA FIRST_RESID 2 DATA SEQUENCE ELPFSNQSII PAAHNQKDME KILELDLTYM VMLETHVAQL KALVKYAQAG DATA SEQUENCE GKKVLLHADL VNGLKNDDYA IDFLCTEICP DGIISTRGNA IMKAKQHKML DATA SEQUENCE AIQRLFMIDS SAYNKGVALI QKVQPDCIEL LPGIIPEQVQ KMTQKLHIPV DATA SEQUENCE IAGGLIETSE QVNQVIASGA IAVTTSNKHL WE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.510 176.600 -0.150 0.000 1.382 2 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 2 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 3 L N 2.234 123.323 121.223 -0.223 0.000 2.453 3 L HA 0.255 4.595 4.340 0.000 0.000 0.261 3 L C -1.686 174.790 176.870 -0.658 0.000 1.179 3 L CA -1.235 53.312 54.840 -0.488 0.000 0.813 3 L CB 0.411 42.098 42.059 -0.619 0.000 1.110 3 L HN 0.396 nan 8.230 nan 0.000 0.466 4 P HA 0.076 nan 4.420 nan 0.000 0.252 4 P C 1.153 178.187 177.300 -0.444 0.000 1.218 4 P CA 0.308 63.100 63.100 -0.512 0.000 0.807 4 P CB 0.243 31.756 31.700 -0.312 0.000 1.072 5 F N -0.618 119.046 119.950 -0.476 0.000 2.101 5 F HA -0.242 4.285 4.527 0.000 0.000 0.298 5 F C 1.321 177.058 175.800 -0.105 0.000 1.076 5 F CA 0.475 58.299 58.000 -0.294 0.000 1.248 5 F CB -1.887 36.950 39.000 -0.271 0.000 0.999 5 F HN -0.213 nan 8.300 nan 0.000 0.488 6 S N 0.643 116.350 115.700 0.011 0.000 2.563 6 S HA -0.000 4.470 4.470 0.000 0.000 0.294 6 S C 0.430 175.057 174.600 0.045 0.000 1.279 6 S CA -0.030 58.196 58.200 0.043 0.000 1.069 6 S CB -0.184 63.008 63.200 -0.014 0.000 0.828 6 S HN 0.502 nan 8.310 nan 0.000 0.497 7 N N 1.476 120.204 118.700 0.048 0.000 2.754 7 N HA -0.189 4.551 4.740 0.000 0.000 0.248 7 N C -0.483 175.058 175.510 0.050 0.000 1.093 7 N CA 0.877 53.950 53.050 0.039 0.000 0.699 7 N CB -0.842 37.661 38.487 0.027 0.000 1.016 7 N HN 0.701 nan 8.380 nan 0.000 0.552 8 Q N -0.337 119.505 119.800 0.071 0.000 2.456 8 Q HA 0.440 4.780 4.340 0.000 0.000 0.252 8 Q C 0.252 176.269 176.000 0.029 0.000 1.042 8 Q CA -0.398 55.441 55.803 0.059 0.000 0.766 8 Q CB 0.662 29.456 28.738 0.094 0.000 1.196 8 Q HN 0.205 nan 8.270 nan 0.000 0.504 9 S N 2.960 118.670 115.700 0.018 0.000 2.382 9 S HA -0.022 4.448 4.470 0.000 0.000 0.228 9 S C 0.556 175.151 174.600 -0.008 0.000 1.027 9 S CA 0.874 59.077 58.200 0.004 0.000 0.991 9 S CB 0.094 63.301 63.200 0.011 0.000 0.823 9 S HN 0.598 nan 8.310 nan 0.000 0.469 10 I N 1.230 121.803 120.570 0.005 0.000 2.382 10 I HA 0.351 4.521 4.170 0.000 0.000 0.286 10 I C -0.752 175.355 176.117 -0.017 0.000 1.002 10 I CA -0.036 61.273 61.300 0.016 0.000 1.135 10 I CB 1.554 39.597 38.000 0.071 0.000 1.288 10 I HN 0.026 nan 8.210 nan 0.000 0.448 11 I N 8.895 129.440 120.570 -0.041 0.000 2.328 11 I HA 0.328 4.498 4.170 0.000 0.000 0.287 11 I C -2.152 173.928 176.117 -0.060 0.000 1.012 11 I CA -1.921 59.339 61.300 -0.068 0.000 1.195 11 I CB 1.075 39.003 38.000 -0.120 0.000 1.350 11 I HN 0.271 nan 8.210 nan 0.000 0.464 12 P HA 0.193 nan 4.420 nan 0.000 0.271 12 P C -0.896 176.323 177.300 -0.135 0.000 1.216 12 P CA -0.257 62.626 63.100 -0.362 0.000 0.776 12 P CB 1.378 32.354 31.700 -1.207 0.000 0.881 13 A N 2.342 125.239 122.820 0.128 0.000 2.330 13 A HA 0.698 5.018 4.320 0.000 0.000 0.313 13 A C -0.533 177.101 177.584 0.083 0.000 1.124 13 A CA -0.746 51.335 52.037 0.074 0.000 0.774 13 A CB 1.168 20.207 19.000 0.065 0.000 1.198 13 A HN 0.548 nan 8.150 nan 0.000 0.465 14 A N 1.714 124.522 122.820 -0.021 0.000 2.303 14 A HA 0.614 4.934 4.320 0.000 0.000 0.320 14 A C 0.347 177.875 177.584 -0.093 0.000 1.192 14 A CA -0.573 51.463 52.037 -0.001 0.000 0.821 14 A CB 0.265 19.287 19.000 0.037 0.000 1.188 14 A HN 0.907 nan 8.150 nan 0.000 0.492 15 H N 1.634 120.769 119.070 0.108 0.000 2.384 15 H HA 0.042 4.598 4.556 0.000 0.000 0.300 15 H C 0.128 175.480 175.328 0.040 0.000 1.057 15 H CA 0.934 57.014 56.048 0.053 0.000 1.370 15 H CB 0.314 30.102 29.762 0.044 0.000 1.417 15 H HN 0.636 nan 8.280 nan 0.000 0.527 16 N N 0.874 119.681 118.700 0.180 0.000 2.483 16 N HA 0.014 4.754 4.740 0.000 0.000 0.285 16 N C 1.130 176.698 175.510 0.097 0.000 1.210 16 N CA -0.382 52.745 53.050 0.129 0.000 0.931 16 N CB 1.672 40.236 38.487 0.129 0.000 1.220 16 N HN 0.119 nan 8.380 nan 0.000 0.542 17 Q N 0.481 120.333 119.800 0.087 0.000 2.230 17 Q HA 0.018 4.358 4.340 0.000 0.000 0.202 17 Q C 0.507 176.547 176.000 0.067 0.000 0.963 17 Q CA 1.211 57.054 55.803 0.067 0.000 0.866 17 Q CB 0.193 28.966 28.738 0.058 0.000 0.931 17 Q HN 0.442 nan 8.270 nan 0.000 0.452 18 K N 0.531 120.978 120.400 0.078 0.000 2.418 18 K HA -0.082 4.238 4.320 0.000 0.000 0.195 18 K C 0.592 177.254 176.600 0.105 0.000 1.035 18 K CA 1.170 57.504 56.287 0.079 0.000 1.003 18 K CB 0.334 32.876 32.500 0.070 0.000 0.793 18 K HN 0.278 nan 8.250 nan 0.000 0.494 19 D N -0.574 119.903 120.400 0.129 0.000 2.433 19 D HA -0.058 4.582 4.640 0.000 0.000 0.211 19 D C 1.456 177.840 176.300 0.141 0.000 1.114 19 D CA -0.054 54.055 54.000 0.181 0.000 0.837 19 D CB -0.056 40.903 40.800 0.265 0.000 0.984 19 D HN 0.097 nan 8.370 nan 0.000 0.505 20 M N -0.769 118.885 119.600 0.090 0.000 2.562 20 M HA 0.273 4.753 4.480 0.000 0.000 0.257 20 M C 1.562 177.900 176.300 0.062 0.000 1.099 20 M CA 1.119 56.446 55.300 0.045 0.000 1.099 20 M CB 0.036 32.664 32.600 0.048 0.000 1.427 20 M HN -0.165 nan 8.290 nan 0.000 0.489 21 E N 1.257 121.510 120.200 0.088 0.000 2.047 21 E HA -0.090 4.260 4.350 0.000 0.000 0.191 21 E C 1.828 178.474 176.600 0.076 0.000 0.987 21 E CA 1.332 57.790 56.400 0.097 0.000 0.799 21 E CB 0.044 29.799 29.700 0.092 0.000 0.752 21 E HN 0.498 nan 8.360 nan 0.000 0.449 22 K N 0.177 120.633 120.400 0.094 0.000 2.147 22 K HA -0.098 4.222 4.320 0.000 0.000 0.205 22 K C 1.989 178.613 176.600 0.040 0.000 1.049 22 K CA 1.391 57.747 56.287 0.114 0.000 0.936 22 K CB -0.145 32.495 32.500 0.234 0.000 0.722 22 K HN 0.426 nan 8.250 nan 0.000 0.446 23 I N -1.945 118.589 120.570 -0.061 0.000 3.883 23 I HA 0.054 4.224 4.170 0.000 0.000 0.326 23 I C 1.555 177.600 176.117 -0.121 0.000 1.283 23 I CA 0.033 61.219 61.300 -0.190 0.000 1.161 23 I CB 0.007 37.737 38.000 -0.449 0.000 1.012 23 I HN -0.145 nan 8.210 nan 0.000 0.421 24 L N 1.277 122.469 121.223 -0.052 0.000 2.418 24 L HA 0.097 4.437 4.340 0.000 0.000 0.218 24 L C 1.620 178.465 176.870 -0.042 0.000 1.125 24 L CA 1.508 56.320 54.840 -0.046 0.000 0.835 24 L CB -0.183 41.876 42.059 -0.001 0.000 0.953 24 L HN 0.229 nan 8.230 nan 0.000 0.454 25 E N -0.670 119.518 120.200 -0.021 0.000 2.370 25 E HA 0.180 4.530 4.350 0.000 0.000 0.194 25 E C -0.762 175.827 176.600 -0.018 0.000 1.057 25 E CA -0.172 56.222 56.400 -0.010 0.000 1.011 25 E CB 0.399 30.109 29.700 0.017 0.000 1.132 25 E HN 0.105 nan 8.360 nan 0.000 0.450 26 L N -0.129 121.066 121.223 -0.046 0.000 2.333 26 L HA 0.241 4.581 4.340 0.000 0.000 0.263 26 L C 0.581 177.418 176.870 -0.055 0.000 1.014 26 L CA -0.334 54.476 54.840 -0.051 0.000 0.820 26 L CB 1.981 43.985 42.059 -0.092 0.000 1.352 26 L HN -0.193 nan 8.230 nan 0.000 0.421 27 D N 0.242 120.619 120.400 -0.039 0.000 2.277 27 D HA 0.038 4.678 4.640 0.000 0.000 0.208 27 D C 0.422 176.703 176.300 -0.033 0.000 0.962 27 D CA 0.747 54.729 54.000 -0.030 0.000 0.865 27 D CB 0.125 40.917 40.800 -0.014 0.000 0.939 27 D HN 0.328 nan 8.370 nan 0.000 0.510 28 L N 0.071 121.265 121.223 -0.048 0.000 2.426 28 L HA 0.153 4.493 4.340 0.000 0.000 0.271 28 L C 1.965 178.811 176.870 -0.040 0.000 1.169 28 L CA -0.068 54.751 54.840 -0.035 0.000 0.836 28 L CB 1.045 43.066 42.059 -0.063 0.000 1.112 28 L HN -0.154 nan 8.230 nan 0.000 0.465 29 T N 0.891 115.449 114.554 0.006 0.000 2.818 29 T HA 0.001 4.352 4.350 0.000 0.000 0.246 29 T C 0.541 175.200 174.700 -0.069 0.000 1.036 29 T CA 0.400 62.479 62.100 -0.035 0.000 1.160 29 T CB -0.123 68.734 68.868 -0.017 0.000 0.869 29 T HN 0.280 nan 8.240 nan 0.000 0.419 30 Y N 2.537 122.837 120.300 -0.001 0.000 2.442 30 Y HA 0.424 4.974 4.550 0.000 0.000 0.330 30 Y C 0.486 176.358 175.900 -0.048 0.000 1.129 30 Y CA -0.296 57.816 58.100 0.020 0.000 1.365 30 Y CB 0.491 39.038 38.460 0.144 0.000 1.233 30 Y HN 0.436 nan 8.280 nan 0.000 0.529 31 M N 1.168 120.804 119.600 0.059 0.000 2.593 31 M HA 0.812 5.292 4.480 0.000 0.000 0.290 31 M C -2.035 174.275 176.300 0.018 0.000 1.244 31 M CA -1.052 54.233 55.300 -0.025 0.000 0.857 31 M CB 1.892 34.427 32.600 -0.107 0.000 1.738 31 M HN 0.143 nan 8.290 nan 0.000 0.461 32 V N 2.387 122.297 119.914 -0.007 0.000 2.417 32 V HA 0.503 4.623 4.120 0.000 0.000 0.291 32 V C -0.537 175.577 176.094 0.033 0.000 1.024 32 V CA -0.466 61.854 62.300 0.033 0.000 0.861 32 V CB 1.742 33.593 31.823 0.047 0.000 0.985 32 V HN 0.939 nan 8.190 nan 0.000 0.436 33 M N 4.686 124.321 119.600 0.059 0.000 2.157 33 M HA 0.447 4.927 4.480 0.000 0.000 0.354 33 M C -0.153 176.212 176.300 0.109 0.000 1.170 33 M CA -0.144 55.190 55.300 0.057 0.000 1.060 33 M CB 1.444 34.072 32.600 0.046 0.000 1.615 33 M HN 0.620 nan 8.290 nan 0.000 0.460 34 L N 1.820 123.075 121.223 0.054 0.000 2.814 34 L HA 0.258 4.598 4.340 0.000 0.000 0.182 34 L C -0.008 176.867 176.870 0.007 0.000 1.386 34 L CA 0.068 54.918 54.840 0.016 0.000 1.190 34 L CB 0.084 42.123 42.059 -0.034 0.000 1.399 34 L HN 0.550 nan 8.230 nan 0.000 0.685 35 E N 0.417 120.628 120.200 0.018 0.000 2.259 35 E HA 0.297 4.647 4.350 0.000 0.000 0.281 35 E C -0.691 175.841 176.600 -0.114 0.000 1.037 35 E CA -0.067 56.314 56.400 -0.031 0.000 0.854 35 E CB 1.077 30.771 29.700 -0.010 0.000 1.051 35 E HN 0.300 nan 8.360 nan 0.000 0.409 36 T N -0.099 114.353 114.554 -0.170 0.000 2.883 36 T HA 0.457 4.807 4.350 0.000 0.000 0.296 36 T C -0.709 173.771 174.700 -0.367 0.000 1.117 36 T CA -1.111 60.835 62.100 -0.257 0.000 1.006 36 T CB 1.057 69.890 68.868 -0.058 0.000 1.191 36 T HN 0.345 nan 8.240 nan 0.000 0.508 37 H N 0.416 119.521 119.070 0.059 0.000 2.492 37 H HA 0.457 5.013 4.556 0.000 0.000 0.345 37 H C 1.061 176.430 175.328 0.067 0.000 1.136 37 H CA -0.770 55.310 56.048 0.053 0.000 1.202 37 H CB 2.110 31.895 29.762 0.038 0.000 1.524 37 H HN 0.456 nan 8.280 nan 0.000 0.506 38 V N 2.534 122.554 119.914 0.178 0.000 2.594 38 V HA -0.211 3.909 4.120 0.000 0.000 0.253 38 V C 2.073 178.260 176.094 0.157 0.000 1.069 38 V CA 2.199 64.597 62.300 0.162 0.000 1.082 38 V CB -0.733 31.160 31.823 0.117 0.000 0.680 38 V HN 0.917 nan 8.190 nan 0.000 0.469 39 A N -1.235 121.662 122.820 0.129 0.000 2.014 39 A HA -0.174 4.146 4.320 0.000 0.000 0.218 39 A C 2.002 179.642 177.584 0.094 0.000 1.163 39 A CA 1.644 53.738 52.037 0.095 0.000 0.652 39 A CB -0.274 18.760 19.000 0.056 0.000 0.808 39 A HN 0.672 nan 8.150 nan 0.000 0.449 40 Q N -1.372 118.498 119.800 0.117 0.000 2.282 40 Q HA 0.240 4.580 4.340 0.000 0.000 0.206 40 Q C 1.575 177.625 176.000 0.084 0.000 0.878 40 Q CA -0.194 55.665 55.803 0.093 0.000 0.944 40 Q CB 0.208 29.014 28.738 0.114 0.000 1.100 40 Q HN 0.542 nan 8.270 nan 0.000 0.509 41 L N 1.513 122.798 121.223 0.102 0.000 1.961 41 L HA -0.219 4.121 4.340 0.000 0.000 0.210 41 L C 2.176 179.073 176.870 0.046 0.000 1.072 41 L CA 2.025 56.914 54.840 0.082 0.000 0.749 41 L CB -0.450 41.678 42.059 0.115 0.000 0.889 41 L HN 0.049 nan 8.230 nan 0.000 0.432 42 K N -0.676 119.745 120.400 0.036 0.000 2.034 42 K HA -0.269 4.051 4.320 0.000 0.000 0.214 42 K C 1.941 178.552 176.600 0.018 0.000 1.051 42 K CA 1.943 58.227 56.287 -0.005 0.000 0.931 42 K CB -0.444 32.049 32.500 -0.011 0.000 0.715 42 K HN 0.482 nan 8.250 nan 0.000 0.446 43 A N 1.419 124.259 122.820 0.034 0.000 1.908 43 A HA -0.166 4.154 4.320 0.000 0.000 0.218 43 A C 2.231 179.852 177.584 0.061 0.000 1.181 43 A CA 1.572 53.634 52.037 0.040 0.000 0.627 43 A CB -0.648 18.364 19.000 0.021 0.000 0.818 43 A HN 0.391 nan 8.150 nan 0.000 0.445 44 L N -0.584 120.668 121.223 0.048 0.000 2.056 44 L HA -0.157 4.183 4.340 0.000 0.000 0.207 44 L C 2.570 179.494 176.870 0.090 0.000 1.078 44 L CA 1.165 56.044 54.840 0.065 0.000 0.749 44 L CB -0.449 41.638 42.059 0.046 0.000 0.901 44 L HN 0.289 nan 8.230 nan 0.000 0.433 45 V N -0.363 119.580 119.914 0.050 0.000 2.307 45 V HA -0.248 3.872 4.120 0.000 0.000 0.245 45 V C 2.531 178.640 176.094 0.025 0.000 1.045 45 V CA 1.497 63.812 62.300 0.024 0.000 1.024 45 V CB -0.582 31.236 31.823 -0.008 0.000 0.651 45 V HN 0.390 nan 8.190 nan 0.000 0.449 46 K N -0.501 119.919 120.400 0.034 0.000 2.097 46 K HA -0.208 4.112 4.320 0.000 0.000 0.206 46 K C 2.121 178.756 176.600 0.057 0.000 1.049 46 K CA 1.750 58.054 56.287 0.029 0.000 0.933 46 K CB -0.645 31.872 32.500 0.030 0.000 0.717 46 K HN 0.590 nan 8.250 nan 0.000 0.442 47 Y N 1.525 121.811 120.300 -0.025 0.000 2.224 47 Y HA -0.184 4.366 4.550 0.000 0.000 0.289 47 Y C 2.219 178.101 175.900 -0.031 0.000 1.146 47 Y CA 1.444 59.531 58.100 -0.022 0.000 1.182 47 Y CB -0.154 38.299 38.460 -0.011 0.000 0.983 47 Y HN 0.084 nan 8.280 nan 0.000 0.524 48 A N -0.420 122.431 122.820 0.052 0.000 1.970 48 A HA -0.140 4.180 4.320 0.000 0.000 0.216 48 A C 2.040 179.560 177.584 -0.107 0.000 1.170 48 A CA 1.404 53.417 52.037 -0.039 0.000 0.645 48 A CB -0.482 18.520 19.000 0.004 0.000 0.816 48 A HN 0.598 nan 8.150 nan 0.000 0.447 49 Q N -0.560 119.188 119.800 -0.086 0.000 2.123 49 Q HA 0.003 4.344 4.340 0.000 0.000 0.199 49 Q C 2.275 178.203 176.000 -0.121 0.000 0.966 49 Q CA 1.200 56.941 55.803 -0.103 0.000 0.845 49 Q CB -0.324 28.367 28.738 -0.079 0.000 0.907 49 Q HN 0.665 nan 8.270 nan 0.000 0.439 50 A N 0.522 123.259 122.820 -0.139 0.000 2.015 50 A HA -0.036 4.284 4.320 0.000 0.000 0.219 50 A C 2.018 179.475 177.584 -0.212 0.000 1.163 50 A CA 1.330 53.268 52.037 -0.166 0.000 0.646 50 A CB -0.573 18.319 19.000 -0.179 0.000 0.806 50 A HN 0.432 nan 8.150 nan 0.000 0.448 51 G N -1.673 106.972 108.800 -0.258 0.000 3.088 51 G HA2 0.371 4.331 3.960 0.000 0.000 0.212 51 G HA3 0.371 4.331 3.960 0.000 0.000 0.212 51 G C 1.074 175.882 174.900 -0.154 0.000 1.173 51 G CA 0.453 45.417 45.100 -0.227 0.000 0.779 51 G HN 1.552 nan 8.290 nan 0.000 0.540 52 G N 0.100 108.816 108.800 -0.141 0.000 2.176 52 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 52 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 52 G C 0.230 175.048 174.900 -0.137 0.000 1.024 52 G CA 0.095 45.121 45.100 -0.123 0.000 0.755 52 G HN 0.431 nan 8.290 nan 0.000 0.507 53 K N 0.407 120.718 120.400 -0.149 0.000 2.206 53 K HA 0.415 4.735 4.320 0.000 0.000 0.264 53 K C 0.273 176.745 176.600 -0.214 0.000 0.967 53 K CA -0.575 55.610 56.287 -0.170 0.000 0.844 53 K CB 1.705 34.123 32.500 -0.138 0.000 1.099 53 K HN 0.281 nan 8.250 nan 0.000 0.441 54 K N 1.649 121.841 120.400 -0.347 0.000 2.227 54 K HA 0.305 4.625 4.320 0.000 0.000 0.280 54 K C -0.362 176.055 176.600 -0.306 0.000 1.041 54 K CA -0.596 55.417 56.287 -0.456 0.000 0.905 54 K CB 1.301 33.223 32.500 -0.964 0.000 1.068 54 K HN 0.183 nan 8.250 nan 0.000 0.470 55 V N 5.388 125.217 119.914 -0.142 0.000 2.398 55 V HA 0.254 4.374 4.120 0.000 0.000 0.286 55 V C -0.208 175.910 176.094 0.040 0.000 1.026 55 V CA -0.816 61.463 62.300 -0.036 0.000 0.868 55 V CB 1.070 32.875 31.823 -0.030 0.000 0.982 55 V HN 0.599 nan 8.190 nan 0.000 0.443 56 L N 6.228 127.505 121.223 0.089 0.000 2.272 56 L HA 0.471 4.812 4.340 0.000 0.000 0.284 56 L C -0.397 176.502 176.870 0.048 0.000 1.045 56 L CA -0.432 54.464 54.840 0.093 0.000 0.842 56 L CB 1.097 43.234 42.059 0.130 0.000 1.224 56 L HN 0.481 nan 8.230 nan 0.000 0.430 57 L N 3.092 124.335 121.223 0.033 0.000 2.292 57 L HA 0.312 4.652 4.340 0.000 0.000 0.284 57 L C 0.325 177.217 176.870 0.037 0.000 1.065 57 L CA 0.053 54.922 54.840 0.048 0.000 0.806 57 L CB 0.540 42.623 42.059 0.039 0.000 1.175 57 L HN 0.377 nan 8.230 nan 0.000 0.431 58 H N 4.963 124.052 119.070 0.031 0.000 3.086 58 H HA 0.128 4.684 4.556 0.000 0.000 0.265 58 H C 0.783 176.139 175.328 0.046 0.000 1.092 58 H CA 0.659 56.730 56.048 0.039 0.000 1.487 58 H CB 1.222 31.011 29.762 0.045 0.000 1.514 58 H HN 0.909 nan 8.280 nan 0.000 0.497 59 A N 3.635 126.512 122.820 0.094 0.000 2.168 59 A HA -0.099 4.221 4.320 0.000 0.000 0.215 59 A C 1.243 178.906 177.584 0.132 0.000 1.152 59 A CA 0.882 52.979 52.037 0.100 0.000 0.716 59 A CB 0.167 19.203 19.000 0.060 0.000 0.794 59 A HN 0.572 nan 8.150 nan 0.000 0.465 60 D N -1.028 119.485 120.400 0.188 0.000 2.398 60 D HA 0.191 4.831 4.640 0.000 0.000 0.210 60 D C 0.829 177.213 176.300 0.140 0.000 1.094 60 D CA 0.276 54.377 54.000 0.169 0.000 0.839 60 D CB 0.358 41.280 40.800 0.202 0.000 0.963 60 D HN 0.420 nan 8.370 nan 0.000 0.506 61 L N 0.667 121.972 121.223 0.137 0.000 3.014 61 L HA 0.228 4.568 4.340 0.000 0.000 0.263 61 L C -0.111 176.789 176.870 0.050 0.000 1.207 61 L CA -0.061 54.819 54.840 0.067 0.000 1.017 61 L CB 1.183 43.246 42.059 0.007 0.000 1.360 61 L HN -0.264 nan 8.230 nan 0.000 0.560 62 V N 1.272 121.231 119.914 0.075 0.000 2.313 62 V HA 0.113 4.233 4.120 0.000 0.000 0.252 62 V C 0.269 176.404 176.094 0.068 0.000 1.112 62 V CA -0.711 61.631 62.300 0.070 0.000 0.984 62 V CB -0.243 31.646 31.823 0.110 0.000 1.157 62 V HN 0.351 nan 8.190 nan 0.000 0.493 63 N N 4.125 122.859 118.700 0.056 0.000 2.301 63 N HA 0.067 4.807 4.740 0.000 0.000 0.267 63 N C 1.367 176.931 175.510 0.092 0.000 1.304 63 N CA 1.416 54.519 53.050 0.088 0.000 0.851 63 N CB 0.906 39.489 38.487 0.160 0.000 1.070 63 N HN 0.986 nan 8.380 nan 0.000 0.483 64 G N 0.331 109.168 108.800 0.062 0.000 2.279 64 G HA2 -0.265 3.695 3.960 0.000 0.000 0.223 64 G HA3 -0.265 3.695 3.960 0.000 0.000 0.223 64 G C -0.209 174.697 174.900 0.011 0.000 1.015 64 G CA -0.022 45.099 45.100 0.035 0.000 0.621 64 G HN 0.537 nan 8.290 nan 0.000 0.506 65 L N 1.747 122.988 121.223 0.030 0.000 2.334 65 L HA 0.761 5.101 4.340 0.000 0.000 0.276 65 L C 0.633 177.530 176.870 0.046 0.000 1.014 65 L CA -0.919 53.934 54.840 0.020 0.000 0.815 65 L CB 1.140 43.235 42.059 0.059 0.000 1.268 65 L HN 0.215 nan 8.230 nan 0.000 0.428 66 K N 1.649 122.075 120.400 0.043 0.000 2.440 66 K HA 0.294 4.614 4.320 0.000 0.000 0.252 66 K C -0.166 176.486 176.600 0.087 0.000 1.044 66 K CA -0.367 55.958 56.287 0.064 0.000 0.962 66 K CB 0.244 32.783 32.500 0.065 0.000 1.269 66 K HN 0.689 nan 8.250 nan 0.000 0.505 67 N N 0.121 118.874 118.700 0.088 0.000 2.416 67 N HA 0.078 4.818 4.740 0.000 0.000 0.267 67 N C -0.998 174.564 175.510 0.087 0.000 1.294 67 N CA -0.348 52.757 53.050 0.092 0.000 0.891 67 N CB -0.066 38.472 38.487 0.086 0.000 1.238 67 N HN 0.322 nan 8.380 nan 0.000 0.508 68 D N 0.572 121.035 120.400 0.104 0.000 2.383 68 D HA -0.038 4.602 4.640 0.000 0.000 0.233 68 D C 0.753 177.097 176.300 0.074 0.000 1.233 68 D CA 0.395 54.464 54.000 0.114 0.000 0.881 68 D CB 0.674 41.610 40.800 0.226 0.000 1.212 68 D HN 0.068 nan 8.370 nan 0.000 0.467 69 D N -0.444 119.942 120.400 -0.023 0.000 2.104 69 D HA -0.175 4.465 4.640 0.000 0.000 0.194 69 D C 1.817 178.096 176.300 -0.035 0.000 0.994 69 D CA 1.330 55.276 54.000 -0.091 0.000 0.830 69 D CB -0.301 40.347 40.800 -0.253 0.000 0.959 69 D HN 0.514 nan 8.370 nan 0.000 0.452 70 Y N 0.895 121.237 120.300 0.071 0.000 2.207 70 Y HA -0.161 4.389 4.550 0.000 0.000 0.287 70 Y C 2.476 178.431 175.900 0.093 0.000 1.156 70 Y CA 1.033 59.176 58.100 0.071 0.000 1.182 70 Y CB -0.405 38.077 38.460 0.036 0.000 0.979 70 Y HN -0.052 nan 8.280 nan 0.000 0.521 71 A N -0.059 122.909 122.820 0.248 0.000 1.968 71 A HA -0.089 4.232 4.320 0.000 0.000 0.217 71 A C 2.039 179.761 177.584 0.230 0.000 1.169 71 A CA 1.276 53.438 52.037 0.208 0.000 0.638 71 A CB -0.540 18.552 19.000 0.152 0.000 0.812 71 A HN 0.359 nan 8.150 nan 0.000 0.446 72 I N 0.461 121.129 120.570 0.163 0.000 2.406 72 I HA -0.135 4.035 4.170 0.000 0.000 0.249 72 I C 1.701 177.872 176.117 0.090 0.000 1.122 72 I CA 1.063 62.437 61.300 0.123 0.000 1.431 72 I CB -1.456 36.607 38.000 0.104 0.000 1.087 72 I HN 0.272 nan 8.210 nan 0.000 0.424 73 D N 0.760 121.232 120.400 0.120 0.000 2.116 73 D HA -0.270 4.370 4.640 0.000 0.000 0.193 73 D C 2.127 178.434 176.300 0.012 0.000 0.998 73 D CA 1.342 55.365 54.000 0.038 0.000 0.836 73 D CB -0.466 40.428 40.800 0.156 0.000 0.951 73 D HN 0.321 nan 8.370 nan 0.000 0.449 74 F N 1.222 121.165 119.950 -0.011 0.000 2.161 74 F HA -0.179 4.349 4.527 0.000 0.000 0.300 74 F C 2.224 178.005 175.800 -0.031 0.000 1.089 74 F CA 1.100 59.095 58.000 -0.009 0.000 1.282 74 F CB -0.056 38.960 39.000 0.028 0.000 1.010 74 F HN -0.100 nan 8.300 nan 0.000 0.485 75 L N -1.045 120.129 121.223 -0.081 0.000 2.109 75 L HA -0.217 4.123 4.340 0.000 0.000 0.207 75 L C 2.458 179.212 176.870 -0.195 0.000 1.086 75 L CA 0.882 55.619 54.840 -0.173 0.000 0.760 75 L CB -0.815 41.236 42.059 -0.014 0.000 0.910 75 L HN 0.300 nan 8.230 nan 0.000 0.437 76 C N -0.825 118.355 119.300 -0.200 0.000 2.505 76 C HA -0.074 4.386 4.460 0.000 0.000 0.279 76 C C 2.966 177.805 174.990 -0.252 0.000 1.316 76 C CA 1.286 60.160 59.018 -0.240 0.000 1.720 76 C CB -0.660 26.839 27.740 -0.402 0.000 2.050 76 C HN 0.636 nan 8.230 nan 0.000 0.493 77 T N -2.109 112.279 114.554 -0.278 0.000 3.044 77 T HA 0.072 4.422 4.350 0.000 0.000 0.255 77 T C 1.416 176.019 174.700 -0.161 0.000 1.073 77 T CA 0.952 62.937 62.100 -0.191 0.000 1.125 77 T CB -0.110 68.671 68.868 -0.145 0.000 0.908 77 T HN 0.558 nan 8.240 nan 0.000 0.480 78 E N -0.202 119.849 120.200 -0.248 0.000 2.332 78 E HA 0.250 4.600 4.350 0.000 0.000 0.202 78 E C 1.613 178.021 176.600 -0.320 0.000 0.877 78 E CA 0.064 56.298 56.400 -0.276 0.000 0.979 78 E CB 0.273 29.780 29.700 -0.321 0.000 0.969 78 E HN 0.295 nan 8.360 nan 0.000 0.495 79 I N 0.792 121.106 120.570 -0.426 0.000 2.494 79 I HA -0.078 4.092 4.170 0.000 0.000 0.250 79 I C 0.547 176.560 176.117 -0.174 0.000 1.112 79 I CA 0.297 61.409 61.300 -0.313 0.000 1.438 79 I CB -0.147 37.637 38.000 -0.360 0.000 1.111 79 I HN 0.144 nan 8.210 nan 0.000 0.431 80 C N 1.938 121.141 119.300 -0.162 0.000 3.690 80 C HA -0.089 4.371 4.460 0.000 0.000 0.295 80 C C -1.840 173.106 174.990 -0.072 0.000 1.283 80 C CA -1.181 57.775 59.018 -0.104 0.000 2.212 80 C CB -2.964 24.722 27.740 -0.090 0.000 1.407 80 C HN 0.304 nan 8.230 nan 0.000 0.595 81 P HA 0.339 nan 4.420 nan 0.000 0.279 81 P C 0.369 177.658 177.300 -0.018 0.000 1.276 81 P CA 0.114 63.194 63.100 -0.034 0.000 0.801 81 P CB 0.797 32.487 31.700 -0.016 0.000 1.127 82 D N -1.553 118.844 120.400 -0.004 0.000 2.355 82 D HA 0.287 4.927 4.640 0.000 0.000 0.218 82 D C 0.873 177.227 176.300 0.090 0.000 1.004 82 D CA 0.758 54.774 54.000 0.026 0.000 0.880 82 D CB -0.070 40.719 40.800 -0.018 0.000 0.911 82 D HN 0.576 nan 8.370 nan 0.000 0.528 83 G N 0.155 109.001 108.800 0.078 0.000 2.519 83 G HA2 0.455 4.415 3.960 0.000 0.000 0.292 83 G HA3 0.455 4.415 3.960 0.000 0.000 0.292 83 G C -1.589 173.335 174.900 0.040 0.000 1.507 83 G CA -1.042 44.102 45.100 0.073 0.000 0.806 83 G HN 0.153 nan 8.290 nan 0.000 0.523 84 I N -1.500 119.080 120.570 0.017 0.000 2.493 84 I HA 0.834 5.005 4.170 0.000 0.000 0.298 84 I C -0.703 175.378 176.117 -0.060 0.000 0.998 84 I CA -1.345 59.946 61.300 -0.014 0.000 1.137 84 I CB 1.989 39.987 38.000 -0.003 0.000 1.310 84 I HN 0.358 nan 8.210 nan 0.000 0.445 85 I N 4.755 125.236 120.570 -0.149 0.000 2.354 85 I HA 0.551 4.721 4.170 0.000 0.000 0.292 85 I C 0.114 176.083 176.117 -0.247 0.000 0.989 85 I CA -0.125 61.012 61.300 -0.270 0.000 1.188 85 I CB 1.688 39.364 38.000 -0.540 0.000 1.342 85 I HN 0.762 nan 8.210 nan 0.000 0.457 86 S N 2.753 118.364 115.700 -0.149 0.000 2.618 86 S HA 0.398 4.868 4.470 0.000 0.000 0.277 86 S C 0.177 174.738 174.600 -0.065 0.000 1.138 86 S CA -0.368 57.793 58.200 -0.064 0.000 0.844 86 S CB 2.139 65.332 63.200 -0.012 0.000 1.127 86 S HN 0.635 nan 8.310 nan 0.000 0.474 87 T N 1.020 115.565 114.554 -0.016 0.000 3.014 87 T HA 0.285 4.636 4.350 0.000 0.000 0.250 87 T C 0.648 175.343 174.700 -0.008 0.000 1.060 87 T CA 0.184 62.257 62.100 -0.045 0.000 1.040 87 T CB -0.153 68.724 68.868 0.015 0.000 0.971 87 T HN 0.468 nan 8.240 nan 0.000 0.497 88 R N 0.413 120.921 120.500 0.015 0.000 2.308 88 R HA 0.412 4.752 4.340 0.000 0.000 0.305 88 R C 1.581 177.883 176.300 0.004 0.000 1.053 88 R CA -0.017 56.096 56.100 0.022 0.000 0.957 88 R CB 0.857 31.180 30.300 0.038 0.000 1.022 88 R HN 0.270 nan 8.270 nan 0.000 0.461 89 G N 3.486 112.286 108.800 0.001 0.000 2.446 89 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 89 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 89 G C 0.804 175.700 174.900 -0.007 0.000 1.168 89 G CA 0.845 45.940 45.100 -0.008 0.000 0.771 89 G HN 0.728 nan 8.290 nan 0.000 0.551 90 N N 1.141 119.841 118.700 -0.001 0.000 2.364 90 N HA 0.089 4.829 4.740 0.000 0.000 0.183 90 N C 2.212 177.722 175.510 0.001 0.000 1.022 90 N CA 0.946 53.993 53.050 -0.005 0.000 0.883 90 N CB -0.123 38.362 38.487 -0.004 0.000 0.965 90 N HN 0.378 nan 8.380 nan 0.000 0.438 91 A N 0.865 123.691 122.820 0.011 0.000 1.929 91 A HA -0.019 4.301 4.320 0.000 0.000 0.216 91 A C 1.933 179.526 177.584 0.015 0.000 1.176 91 A CA 0.725 52.774 52.037 0.021 0.000 0.628 91 A CB -0.241 18.776 19.000 0.028 0.000 0.816 91 A HN 0.103 nan 8.150 nan 0.000 0.444 92 I N -0.291 120.279 120.570 0.000 0.000 2.202 92 I HA -0.231 3.939 4.170 0.000 0.000 0.242 92 I C 2.566 178.680 176.117 -0.005 0.000 1.091 92 I CA 1.450 62.747 61.300 -0.006 0.000 1.368 92 I CB -1.284 36.705 38.000 -0.018 0.000 1.058 92 I HN 0.358 nan 8.210 nan 0.000 0.410 93 M N 0.114 119.707 119.600 -0.011 0.000 2.159 93 M HA -0.228 4.253 4.480 0.000 0.000 0.263 93 M C 2.240 178.524 176.300 -0.027 0.000 1.063 93 M CA 1.647 56.934 55.300 -0.021 0.000 1.110 93 M CB -0.367 32.217 32.600 -0.026 0.000 1.374 93 M HN 0.024 nan 8.290 nan 0.000 0.411 94 K N 0.610 121.005 120.400 -0.009 0.000 2.103 94 K HA 0.023 4.343 4.320 0.000 0.000 0.204 94 K C 1.816 178.451 176.600 0.058 0.000 1.052 94 K CA 1.390 57.678 56.287 0.002 0.000 0.945 94 K CB -0.266 32.258 32.500 0.041 0.000 0.722 94 K HN 0.245 nan 8.250 nan 0.000 0.443 95 A N 0.786 123.649 122.820 0.073 0.000 1.930 95 A HA -0.160 4.160 4.320 0.000 0.000 0.217 95 A C 1.849 179.470 177.584 0.061 0.000 1.175 95 A CA 1.603 53.698 52.037 0.097 0.000 0.627 95 A CB -0.353 18.681 19.000 0.056 0.000 0.815 95 A HN 0.286 nan 8.150 nan 0.000 0.443 96 K N -0.495 119.912 120.400 0.011 0.000 2.057 96 K HA -0.159 4.161 4.320 0.000 0.000 0.206 96 K C 2.283 178.861 176.600 -0.038 0.000 1.050 96 K CA 1.540 57.821 56.287 -0.010 0.000 0.935 96 K CB -0.202 32.286 32.500 -0.020 0.000 0.715 96 K HN 0.600 nan 8.250 nan 0.000 0.439 97 Q N -0.107 119.636 119.800 -0.095 0.000 2.135 97 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 97 Q C 1.383 177.253 176.000 -0.218 0.000 0.981 97 Q CA 1.148 56.837 55.803 -0.189 0.000 0.856 97 Q CB -0.043 28.513 28.738 -0.303 0.000 0.902 97 Q HN 0.473 nan 8.270 nan 0.000 0.425 98 H N 0.543 119.607 119.070 -0.009 0.000 2.536 98 H HA 0.091 4.647 4.556 0.000 0.000 0.276 98 H C 0.048 175.370 175.328 -0.010 0.000 1.019 98 H CA 0.420 56.463 56.048 -0.008 0.000 1.159 98 H CB 0.424 30.183 29.762 -0.006 0.000 1.373 98 H HN 0.124 nan 8.280 nan 0.000 0.584 99 K N -0.201 120.237 120.400 0.063 0.000 3.096 99 K HA -0.184 4.136 4.320 0.000 0.000 0.266 99 K C 0.146 176.770 176.600 0.039 0.000 1.043 99 K CA 0.448 56.756 56.287 0.034 0.000 0.758 99 K CB -1.774 30.740 32.500 0.022 0.000 1.260 99 K HN 0.369 nan 8.250 nan 0.000 0.481 100 M N 0.363 119.994 119.600 0.051 0.000 2.444 100 M HA 0.306 4.786 4.480 0.000 0.000 0.319 100 M C 0.590 176.906 176.300 0.025 0.000 1.183 100 M CA -0.855 54.469 55.300 0.039 0.000 1.032 100 M CB 1.221 33.850 32.600 0.050 0.000 1.569 100 M HN 0.234 nan 8.290 nan 0.000 0.468 101 L N 2.245 123.483 121.223 0.026 0.000 2.456 101 L HA 0.203 4.543 4.340 0.000 0.000 0.277 101 L C -0.174 176.711 176.870 0.024 0.000 1.124 101 L CA -0.309 54.545 54.840 0.023 0.000 0.880 101 L CB 0.466 42.548 42.059 0.039 0.000 1.192 101 L HN 0.765 nan 8.230 nan 0.000 0.463 102 A N 7.569 130.396 122.820 0.012 0.000 2.341 102 A HA 0.408 4.728 4.320 0.000 0.000 0.326 102 A C -0.382 177.199 177.584 -0.006 0.000 1.402 102 A CA -0.527 51.511 52.037 0.002 0.000 0.957 102 A CB 0.273 19.272 19.000 -0.001 0.000 1.151 102 A HN 0.759 nan 8.150 nan 0.000 0.533 103 I N 1.589 122.151 120.570 -0.014 0.000 2.321 103 I HA 0.384 4.554 4.170 0.000 0.000 0.291 103 I C -0.166 175.909 176.117 -0.070 0.000 0.998 103 I CA -0.397 60.885 61.300 -0.030 0.000 1.227 103 I CB 1.169 39.161 38.000 -0.013 0.000 1.368 103 I HN 0.687 nan 8.210 nan 0.000 0.466 104 Q N 7.419 127.176 119.800 -0.072 0.000 2.256 104 Q HA 0.345 4.685 4.340 0.000 0.000 0.254 104 Q C -0.772 175.149 176.000 -0.132 0.000 0.916 104 Q CA -0.793 54.953 55.803 -0.094 0.000 0.932 104 Q CB 1.235 29.926 28.738 -0.078 0.000 1.207 104 Q HN 0.704 nan 8.270 nan 0.000 0.426 105 R N 3.612 124.007 120.500 -0.176 0.000 2.297 105 R HA 0.396 4.737 4.340 0.000 0.000 0.308 105 R C -1.274 174.792 176.300 -0.390 0.000 1.029 105 R CA -0.420 55.521 56.100 -0.265 0.000 0.929 105 R CB 0.622 30.761 30.300 -0.268 0.000 1.046 105 R HN 0.504 nan 8.270 nan 0.000 0.461 106 L N 4.806 125.797 121.223 -0.388 0.000 2.381 106 L HA 0.448 4.788 4.340 0.000 0.000 0.274 106 L C -1.424 175.247 176.870 -0.331 0.000 0.988 106 L CA -0.342 54.298 54.840 -0.333 0.000 0.824 106 L CB 1.433 43.409 42.059 -0.139 0.000 1.263 106 L HN 0.442 nan 8.230 nan 0.000 0.410 107 F N 5.029 125.009 119.950 0.049 0.000 2.405 107 F HA 0.379 4.907 4.527 0.000 0.000 0.355 107 F C 0.594 176.435 175.800 0.067 0.000 1.121 107 F CA -0.837 57.195 58.000 0.054 0.000 1.112 107 F CB 1.041 40.070 39.000 0.048 0.000 1.126 107 F HN 0.248 nan 8.300 nan 0.000 0.481 108 M N 4.997 124.739 119.600 0.237 0.000 3.706 108 M HA 0.131 4.611 4.480 0.000 0.000 0.204 108 M C 1.154 177.543 176.300 0.149 0.000 1.455 108 M CA 0.350 55.758 55.300 0.180 0.000 1.659 108 M CB -0.990 31.689 32.600 0.131 0.000 1.076 108 M HN 0.736 nan 8.290 nan 0.000 0.577 109 I N 0.497 121.165 120.570 0.164 0.000 2.141 109 I HA -0.181 3.989 4.170 0.000 0.000 0.236 109 I C 0.921 177.083 176.117 0.076 0.000 1.071 109 I CA 1.303 62.664 61.300 0.102 0.000 1.345 109 I CB 0.189 38.245 38.000 0.093 0.000 1.066 109 I HN 0.441 nan 8.210 nan 0.000 0.406 110 D N -2.074 118.381 120.400 0.091 0.000 2.759 110 D HA 0.052 4.692 4.640 0.000 0.000 0.321 110 D C 0.537 176.896 176.300 0.098 0.000 1.267 110 D CA 0.152 54.193 54.000 0.068 0.000 0.933 110 D CB 0.572 41.402 40.800 0.049 0.000 1.431 110 D HN 0.008 nan 8.370 nan 0.000 0.504 111 S N -0.553 115.190 115.700 0.071 0.000 2.382 111 S HA -0.191 4.279 4.470 0.000 0.000 0.228 111 S C 1.958 176.646 174.600 0.146 0.000 1.027 111 S CA 1.923 60.183 58.200 0.100 0.000 0.991 111 S CB -0.692 62.538 63.200 0.050 0.000 0.823 111 S HN 0.485 nan 8.310 nan 0.000 0.469 112 S N 1.950 117.710 115.700 0.100 0.000 2.356 112 S HA -0.003 4.467 4.470 0.000 0.000 0.223 112 S C 2.174 176.832 174.600 0.096 0.000 1.032 112 S CA 1.351 59.602 58.200 0.086 0.000 1.005 112 S CB -1.034 62.202 63.200 0.061 0.000 0.867 112 S HN 0.819 nan 8.310 nan 0.000 0.449 113 A N -0.035 122.852 122.820 0.112 0.000 1.902 113 A HA -0.077 4.243 4.320 0.000 0.000 0.217 113 A C 2.035 179.696 177.584 0.129 0.000 1.181 113 A CA 1.740 53.850 52.037 0.123 0.000 0.623 113 A CB -1.192 17.898 19.000 0.150 0.000 0.818 113 A HN 0.774 nan 8.150 nan 0.000 0.443 114 Y N 1.353 121.679 120.300 0.043 0.000 2.181 114 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 114 Y C 2.221 178.134 175.900 0.022 0.000 1.146 114 Y CA 2.138 60.256 58.100 0.031 0.000 1.164 114 Y CB -0.148 38.328 38.460 0.027 0.000 0.982 114 Y HN 0.335 nan 8.280 nan 0.000 0.515 115 N N 0.386 119.141 118.700 0.092 0.000 2.135 115 N HA -0.127 4.613 4.740 0.000 0.000 0.186 115 N C 1.621 177.102 175.510 -0.048 0.000 1.027 115 N CA 1.563 54.620 53.050 0.012 0.000 0.849 115 N CB -0.325 38.214 38.487 0.086 0.000 1.002 115 N HN 0.406 nan 8.380 nan 0.000 0.425 116 K N 0.243 120.637 120.400 -0.011 0.000 2.211 116 K HA 0.004 4.324 4.320 0.000 0.000 0.203 116 K C 1.996 178.566 176.600 -0.048 0.000 1.050 116 K CA 0.965 57.243 56.287 -0.016 0.000 0.945 116 K CB -0.138 32.371 32.500 0.015 0.000 0.732 116 K HN 0.187 nan 8.250 nan 0.000 0.451 117 G N 1.110 109.860 108.800 -0.084 0.000 2.394 117 G HA2 -0.190 3.770 3.960 0.000 0.000 0.214 117 G HA3 -0.190 3.770 3.960 0.000 0.000 0.214 117 G C 1.627 176.422 174.900 -0.175 0.000 1.176 117 G CA 0.929 45.958 45.100 -0.119 0.000 0.786 117 G HN 0.233 nan 8.290 nan 0.000 0.533 118 V N -0.963 118.781 119.914 -0.282 0.000 2.548 118 V HA 0.181 4.301 4.120 0.000 0.000 0.249 118 V C 2.871 178.880 176.094 -0.142 0.000 1.055 118 V CA 1.771 63.914 62.300 -0.262 0.000 1.065 118 V CB -0.836 30.750 31.823 -0.395 0.000 0.681 118 V HN 0.364 nan 8.190 nan 0.000 0.462 119 A N 0.396 123.149 122.820 -0.111 0.000 1.969 119 A HA -0.029 4.291 4.320 0.000 0.000 0.218 119 A C 2.117 179.669 177.584 -0.053 0.000 1.169 119 A CA 1.930 53.929 52.037 -0.063 0.000 0.635 119 A CB -0.560 18.415 19.000 -0.042 0.000 0.810 119 A HN 0.539 nan 8.150 nan 0.000 0.445 120 L N -0.107 121.081 121.223 -0.059 0.000 2.072 120 L HA -0.008 4.332 4.340 0.000 0.000 0.205 120 L C 2.193 179.032 176.870 -0.052 0.000 1.079 120 L CA 1.508 56.319 54.840 -0.047 0.000 0.752 120 L CB -0.466 41.566 42.059 -0.044 0.000 0.906 120 L HN 0.416 nan 8.230 nan 0.000 0.436 121 I N -0.849 119.679 120.570 -0.069 0.000 2.208 121 I HA -0.323 3.847 4.170 0.000 0.000 0.245 121 I C 2.460 178.549 176.117 -0.047 0.000 1.097 121 I CA 1.277 62.539 61.300 -0.062 0.000 1.363 121 I CB -0.251 37.701 38.000 -0.079 0.000 1.051 121 I HN 0.351 nan 8.210 nan 0.000 0.413 122 Q N 1.118 120.890 119.800 -0.047 0.000 2.167 122 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 122 Q C 2.037 178.021 176.000 -0.027 0.000 0.970 122 Q CA 1.639 57.422 55.803 -0.033 0.000 0.855 122 Q CB -0.140 28.578 28.738 -0.033 0.000 0.911 122 Q HN 0.405 nan 8.270 nan 0.000 0.438 123 K N -0.829 119.553 120.400 -0.029 0.000 2.007 123 K HA -0.081 4.239 4.320 0.000 0.000 0.206 123 K C 1.630 178.216 176.600 -0.023 0.000 1.047 123 K CA 1.574 57.847 56.287 -0.023 0.000 0.937 123 K CB -0.004 32.483 32.500 -0.022 0.000 0.718 123 K HN 0.209 nan 8.250 nan 0.000 0.438 124 V N -1.856 118.043 119.914 -0.026 0.000 3.506 124 V HA 0.083 4.203 4.120 0.000 0.000 0.263 124 V C -0.163 175.917 176.094 -0.023 0.000 1.203 124 V CA -0.192 62.093 62.300 -0.024 0.000 1.133 124 V CB -0.020 31.788 31.823 -0.025 0.000 0.802 124 V HN 0.330 nan 8.190 nan 0.000 0.459 125 Q N 0.638 120.424 119.800 -0.024 0.000 2.443 125 Q HA -0.122 4.218 4.340 0.000 0.000 0.362 125 Q C -2.153 173.836 176.000 -0.019 0.000 1.423 125 Q CA 1.097 56.888 55.803 -0.020 0.000 1.037 125 Q CB -1.671 27.058 28.738 -0.016 0.000 1.208 125 Q HN 0.637 nan 8.270 nan 0.000 0.334 126 P HA 0.115 nan 4.420 nan 0.000 0.276 126 P C 0.111 177.402 177.300 -0.015 0.000 1.252 126 P CA -0.225 62.862 63.100 -0.021 0.000 0.802 126 P CB 0.626 32.308 31.700 -0.030 0.000 1.035 127 D N -0.940 119.454 120.400 -0.010 0.000 2.224 127 D HA -0.004 4.636 4.640 0.000 0.000 0.205 127 D C 0.599 176.900 176.300 0.001 0.000 0.965 127 D CA 1.223 55.218 54.000 -0.008 0.000 0.852 127 D CB -0.016 40.779 40.800 -0.009 0.000 0.947 127 D HN 0.290 nan 8.370 nan 0.000 0.494 128 C N -0.442 118.861 119.300 0.005 0.000 3.332 128 C HA 0.649 5.109 4.460 0.000 0.000 0.329 128 C C -1.821 173.160 174.990 -0.016 0.000 1.434 128 C CA -0.907 58.121 59.018 0.016 0.000 1.314 128 C CB 0.767 28.554 27.740 0.079 0.000 1.664 128 C HN 0.184 nan 8.230 nan 0.000 0.457 129 I N 1.680 122.233 120.570 -0.028 0.000 2.619 129 I HA 0.529 4.699 4.170 0.000 0.000 0.292 129 I C -0.781 175.297 176.117 -0.065 0.000 1.100 129 I CA -0.382 60.886 61.300 -0.054 0.000 1.043 129 I CB 1.765 39.733 38.000 -0.054 0.000 1.239 129 I HN 0.689 nan 8.210 nan 0.000 0.420 130 E N 5.275 125.424 120.200 -0.086 0.000 2.109 130 E HA 0.472 4.822 4.350 0.000 0.000 0.278 130 E C -1.709 174.845 176.600 -0.077 0.000 0.954 130 E CA -0.789 55.561 56.400 -0.083 0.000 0.779 130 E CB 1.496 31.143 29.700 -0.089 0.000 1.093 130 E HN 0.452 nan 8.360 nan 0.000 0.401 131 L N 5.507 126.705 121.223 -0.041 0.000 2.272 131 L HA 0.402 4.742 4.340 0.000 0.000 0.289 131 L C -0.980 175.904 176.870 0.022 0.000 1.032 131 L CA -0.331 54.502 54.840 -0.012 0.000 0.810 131 L CB 1.203 43.270 42.059 0.013 0.000 1.205 131 L HN 0.564 nan 8.230 nan 0.000 0.422 132 L N 6.242 127.499 121.223 0.056 0.000 2.362 132 L HA 0.689 5.029 4.340 0.000 0.000 0.271 132 L C -2.141 174.821 176.870 0.155 0.000 1.002 132 L CA -1.482 53.431 54.840 0.121 0.000 0.818 132 L CB 1.731 43.908 42.059 0.196 0.000 1.298 132 L HN 0.422 nan 8.230 nan 0.000 0.420 133 P HA 0.118 nan 4.420 nan 0.000 0.274 133 P C 0.257 177.594 177.300 0.062 0.000 1.256 133 P CA -0.353 62.799 63.100 0.087 0.000 0.795 133 P CB 0.855 32.595 31.700 0.067 0.000 1.038 134 G N 0.000 108.830 108.800 0.050 0.000 3.434 134 G HA2 0.200 4.161 3.960 0.000 0.000 0.258 134 G HA3 0.200 4.161 3.960 0.000 0.000 0.258 134 G C 0.937 175.854 174.900 0.028 0.000 1.128 134 G CA -0.280 44.841 45.100 0.035 0.000 0.792 134 G HN 0.586 nan 8.290 nan 0.000 0.539 135 I N -2.038 118.550 120.570 0.030 0.000 3.877 135 I HA 0.495 4.665 4.170 0.000 0.000 0.332 135 I C -0.424 175.704 176.117 0.019 0.000 1.525 135 I CA -0.482 60.832 61.300 0.023 0.000 1.146 135 I CB 0.299 38.312 38.000 0.022 0.000 1.137 135 I HN -0.099 nan 8.210 nan 0.000 0.424 136 I N 0.751 121.333 120.570 0.020 0.000 2.621 136 I HA 0.415 4.585 4.170 0.000 0.000 0.276 136 I C -2.087 174.037 176.117 0.012 0.000 1.118 136 I CA -1.621 59.687 61.300 0.014 0.000 1.159 136 I CB 0.752 38.759 38.000 0.012 0.000 1.357 136 I HN -0.163 nan 8.210 nan 0.000 0.513 137 P HA -0.129 nan 4.420 nan 0.000 0.222 137 P C 1.418 178.722 177.300 0.006 0.000 1.147 137 P CA 0.988 64.093 63.100 0.009 0.000 0.790 137 P CB 0.408 32.112 31.700 0.007 0.000 0.780 138 E N -0.252 119.949 120.200 0.002 0.000 2.077 138 E HA -0.212 4.138 4.350 0.000 0.000 0.193 138 E C 1.907 178.503 176.600 -0.006 0.000 0.989 138 E CA 0.924 57.321 56.400 -0.004 0.000 0.800 138 E CB -0.112 29.581 29.700 -0.011 0.000 0.746 138 E HN 0.154 nan 8.360 nan 0.000 0.452 139 Q N -0.145 119.652 119.800 -0.006 0.000 2.230 139 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 139 Q C 2.288 178.310 176.000 0.037 0.000 0.963 139 Q CA 0.603 56.405 55.803 -0.003 0.000 0.866 139 Q CB 0.092 28.826 28.738 -0.007 0.000 0.931 139 Q HN 0.247 nan 8.270 nan 0.000 0.452 140 V N 0.985 120.918 119.914 0.031 0.000 2.358 140 V HA -0.262 3.858 4.120 0.000 0.000 0.246 140 V C 2.436 178.546 176.094 0.027 0.000 1.047 140 V CA 1.844 64.163 62.300 0.031 0.000 1.035 140 V CB -0.410 31.423 31.823 0.017 0.000 0.658 140 V HN 0.367 nan 8.190 nan 0.000 0.452 141 Q N -0.145 119.666 119.800 0.019 0.000 2.084 141 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 141 Q C 2.275 178.292 176.000 0.028 0.000 0.978 141 Q CA 1.800 57.614 55.803 0.017 0.000 0.844 141 Q CB -0.035 28.709 28.738 0.011 0.000 0.898 141 Q HN 0.597 nan 8.270 nan 0.000 0.426 142 K N -0.423 119.998 120.400 0.034 0.000 2.026 142 K HA -0.119 4.201 4.320 0.000 0.000 0.208 142 K C 2.150 178.804 176.600 0.089 0.000 1.048 142 K CA 1.331 57.650 56.287 0.053 0.000 0.929 142 K CB -0.108 32.415 32.500 0.039 0.000 0.713 142 K HN 0.286 nan 8.250 nan 0.000 0.439 143 M N 0.941 120.605 119.600 0.107 0.000 2.132 143 M HA -0.121 4.359 4.480 0.000 0.000 0.263 143 M C 2.251 178.579 176.300 0.048 0.000 1.065 143 M CA 1.828 57.191 55.300 0.105 0.000 1.122 143 M CB -0.725 31.940 32.600 0.109 0.000 1.365 143 M HN 0.304 nan 8.290 nan 0.000 0.411 144 T N -2.009 112.561 114.554 0.028 0.000 2.962 144 T HA -0.128 4.222 4.350 0.000 0.000 0.270 144 T C 1.341 176.051 174.700 0.015 0.000 1.088 144 T CA 0.862 62.960 62.100 -0.003 0.000 1.127 144 T CB -0.271 68.585 68.868 -0.019 0.000 0.883 144 T HN 0.491 nan 8.240 nan 0.000 0.493 145 Q N -0.385 119.439 119.800 0.039 0.000 2.188 145 Q HA 0.316 4.656 4.340 0.000 0.000 0.212 145 Q C 1.619 177.654 176.000 0.058 0.000 0.846 145 Q CA -0.208 55.627 55.803 0.053 0.000 0.989 145 Q CB 0.482 29.248 28.738 0.045 0.000 1.114 145 Q HN 0.369 nan 8.270 nan 0.000 0.488 146 K N -0.295 120.140 120.400 0.058 0.000 2.313 146 K HA 0.189 4.510 4.320 0.000 0.000 0.197 146 K C -0.047 176.579 176.600 0.044 0.000 1.061 146 K CA 0.411 56.731 56.287 0.055 0.000 0.980 146 K CB 0.759 33.298 32.500 0.066 0.000 0.888 146 K HN 0.019 nan 8.250 nan 0.000 0.502 147 L N -1.302 119.947 121.223 0.044 0.000 2.479 147 L HA 0.234 4.574 4.340 0.000 0.000 0.255 147 L C -0.475 176.444 176.870 0.081 0.000 1.026 147 L CA -0.468 54.405 54.840 0.056 0.000 0.842 147 L CB 1.851 43.926 42.059 0.027 0.000 1.444 147 L HN -0.038 nan 8.230 nan 0.000 0.409 148 H N 1.239 120.308 119.070 -0.002 0.000 2.605 148 H HA 0.497 5.053 4.556 0.000 0.000 0.308 148 H C -0.508 174.818 175.328 -0.003 0.000 1.080 148 H CA 0.033 56.080 56.048 -0.001 0.000 1.119 148 H CB -0.288 29.472 29.762 -0.003 0.000 1.479 148 H HN 0.270 nan 8.280 nan 0.000 0.537 149 I N 2.168 122.729 120.570 -0.016 0.000 2.371 149 I HA 0.207 4.377 4.170 0.000 0.000 0.290 149 I C -1.990 174.082 176.117 -0.074 0.000 1.028 149 I CA -2.149 59.131 61.300 -0.034 0.000 1.345 149 I CB 1.252 39.242 38.000 -0.016 0.000 1.407 149 I HN 0.137 nan 8.210 nan 0.000 0.501 150 P HA 0.019 nan 4.420 nan 0.000 0.265 150 P C -0.638 176.646 177.300 -0.026 0.000 1.193 150 P CA -0.136 62.932 63.100 -0.054 0.000 0.765 150 P CB 0.604 32.303 31.700 -0.001 0.000 0.823 151 V N 3.012 122.905 119.914 -0.035 0.000 2.513 151 V HA 0.515 4.636 4.120 0.000 0.000 0.299 151 V C -0.316 175.746 176.094 -0.054 0.000 1.035 151 V CA -0.724 61.554 62.300 -0.037 0.000 0.889 151 V CB 1.160 32.965 31.823 -0.030 0.000 0.988 151 V HN 0.230 nan 8.190 nan 0.000 0.440 152 I N 4.033 124.551 120.570 -0.085 0.000 2.577 152 I HA 0.762 4.932 4.170 0.000 0.000 0.300 152 I C 0.531 176.603 176.117 -0.075 0.000 0.990 152 I CA -0.360 60.862 61.300 -0.129 0.000 1.283 152 I CB 1.363 39.237 38.000 -0.210 0.000 1.411 152 I HN 0.960 nan 8.210 nan 0.000 0.515 153 A N 3.459 126.243 122.820 -0.060 0.000 2.343 153 A HA 0.830 5.151 4.320 0.000 0.000 0.308 153 A C -0.121 177.457 177.584 -0.010 0.000 1.092 153 A CA -0.363 51.660 52.037 -0.023 0.000 0.751 153 A CB 1.529 20.524 19.000 -0.008 0.000 1.203 153 A HN 0.928 nan 8.150 nan 0.000 0.452 154 G N -0.079 108.729 108.800 0.014 0.000 2.642 154 G HA2 0.853 4.813 3.960 0.000 0.000 0.293 154 G HA3 0.853 4.813 3.960 0.000 0.000 0.293 154 G C 0.027 174.965 174.900 0.064 0.000 1.341 154 G CA -0.248 44.875 45.100 0.038 0.000 0.916 154 G HN 2.292 nan 8.290 nan 0.000 0.474 155 G N -1.203 107.640 108.800 0.072 0.000 3.039 155 G HA2 0.225 4.185 3.960 0.000 0.000 0.686 155 G HA3 0.225 4.185 3.960 0.000 0.000 0.686 155 G C 0.477 175.413 174.900 0.060 0.000 1.066 155 G CA -0.175 44.973 45.100 0.080 0.000 0.774 155 G HN 1.861 nan 8.290 nan 0.000 0.591 156 L N -0.224 121.031 121.223 0.052 0.000 4.884 156 L HA -0.219 4.121 4.340 0.000 0.000 0.430 156 L C 1.122 178.010 176.870 0.031 0.000 1.087 156 L CA 0.820 55.682 54.840 0.036 0.000 1.033 156 L CB -1.435 40.644 42.059 0.033 0.000 2.030 156 L HN 0.680 nan 8.230 nan 0.000 0.762 157 I N 0.657 121.249 120.570 0.037 0.000 2.533 157 I HA -0.028 4.142 4.170 0.000 0.000 0.284 157 I C 1.460 177.599 176.117 0.036 0.000 1.109 157 I CA 1.005 62.327 61.300 0.036 0.000 1.412 157 I CB 0.769 38.794 38.000 0.042 0.000 1.396 157 I HN 0.119 nan 8.210 nan 0.000 0.543 158 E N 2.015 122.239 120.200 0.040 0.000 2.406 158 E HA 0.059 4.409 4.350 0.000 0.000 0.204 158 E C 0.285 176.950 176.600 0.107 0.000 0.820 158 E CA 0.214 56.646 56.400 0.053 0.000 1.136 158 E CB 0.592 30.303 29.700 0.019 0.000 1.129 158 E HN 0.758 nan 8.360 nan 0.000 0.530 159 T N -2.241 112.360 114.554 0.078 0.000 2.945 159 T HA 0.329 4.679 4.350 0.000 0.000 0.286 159 T C 0.900 175.635 174.700 0.058 0.000 1.025 159 T CA -0.637 61.518 62.100 0.090 0.000 1.039 159 T CB 1.840 70.745 68.868 0.061 0.000 1.068 159 T HN -0.229 nan 8.240 nan 0.000 0.497 160 S N 0.430 116.158 115.700 0.047 0.000 2.423 160 S HA -0.054 4.416 4.470 0.000 0.000 0.231 160 S C 1.772 176.385 174.600 0.022 0.000 1.014 160 S CA 1.075 59.288 58.200 0.022 0.000 0.965 160 S CB -0.418 62.786 63.200 0.008 0.000 0.785 160 S HN 0.837 nan 8.310 nan 0.000 0.495 161 E N 1.512 121.728 120.200 0.027 0.000 2.077 161 E HA -0.131 4.219 4.350 0.000 0.000 0.193 161 E C 2.174 178.786 176.600 0.019 0.000 0.989 161 E CA 0.983 57.395 56.400 0.021 0.000 0.800 161 E CB -0.164 29.548 29.700 0.021 0.000 0.746 161 E HN 0.518 nan 8.360 nan 0.000 0.452 162 Q N -0.078 119.736 119.800 0.023 0.000 2.167 162 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 162 Q C 2.179 178.190 176.000 0.019 0.000 0.970 162 Q CA 1.120 56.936 55.803 0.021 0.000 0.855 162 Q CB 0.084 28.837 28.738 0.025 0.000 0.911 162 Q HN 0.163 nan 8.270 nan 0.000 0.438 163 V N 1.649 121.575 119.914 0.021 0.000 2.307 163 V HA -0.264 3.856 4.120 0.000 0.000 0.245 163 V C 1.708 177.809 176.094 0.012 0.000 1.045 163 V CA 1.778 64.088 62.300 0.017 0.000 1.024 163 V CB -0.544 31.291 31.823 0.020 0.000 0.651 163 V HN 0.421 nan 8.190 nan 0.000 0.449 164 N N -0.044 118.663 118.700 0.012 0.000 2.244 164 N HA -0.170 4.570 4.740 0.000 0.000 0.183 164 N C 1.924 177.439 175.510 0.009 0.000 1.016 164 N CA 1.208 54.264 53.050 0.010 0.000 0.866 164 N CB -0.279 38.214 38.487 0.010 0.000 0.980 164 N HN 0.590 nan 8.380 nan 0.000 0.430 165 Q N 0.339 120.144 119.800 0.010 0.000 2.050 165 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 165 Q C 2.085 178.089 176.000 0.007 0.000 0.980 165 Q CA 1.079 56.887 55.803 0.009 0.000 0.840 165 Q CB -0.124 28.620 28.738 0.010 0.000 0.898 165 Q HN 0.126 nan 8.270 nan 0.000 0.424 166 V N 0.378 120.296 119.914 0.007 0.000 2.591 166 V HA -0.172 3.948 4.120 0.000 0.000 0.249 166 V C 1.869 177.963 176.094 -0.000 0.000 1.053 166 V CA 1.107 63.410 62.300 0.004 0.000 1.068 166 V CB -0.153 31.673 31.823 0.005 0.000 0.689 166 V HN 0.331 nan 8.190 nan 0.000 0.462 167 I N 0.527 121.097 120.570 -0.001 0.000 2.179 167 I HA -0.178 3.992 4.170 0.000 0.000 0.242 167 I C 2.634 178.751 176.117 -0.000 0.000 1.088 167 I CA 1.592 62.890 61.300 -0.003 0.000 1.357 167 I CB -0.551 37.448 38.000 -0.001 0.000 1.051 167 I HN 0.350 nan 8.210 nan 0.000 0.409 168 A N -0.442 122.379 122.820 0.003 0.000 2.070 168 A HA -0.131 4.189 4.320 0.000 0.000 0.220 168 A C 2.191 179.778 177.584 0.004 0.000 1.159 168 A CA 1.636 53.675 52.037 0.004 0.000 0.656 168 A CB -0.463 18.540 19.000 0.006 0.000 0.800 168 A HN 0.393 nan 8.150 nan 0.000 0.453 169 S N -1.462 114.240 115.700 0.003 0.000 2.671 169 S HA 0.390 4.860 4.470 0.000 0.000 0.220 169 S C 1.256 175.856 174.600 0.000 0.000 0.951 169 S CA 0.683 58.885 58.200 0.003 0.000 0.932 169 S CB 0.090 63.293 63.200 0.005 0.000 0.777 169 S HN 1.476 nan 8.310 nan 0.000 0.508 170 G N 0.904 109.701 108.800 -0.004 0.000 2.184 170 G HA2 -0.114 3.846 3.960 0.000 0.000 0.206 170 G HA3 -0.114 3.846 3.960 0.000 0.000 0.206 170 G C 0.115 175.002 174.900 -0.021 0.000 0.995 170 G CA -0.336 44.756 45.100 -0.013 0.000 0.651 170 G HN 0.763 nan 8.290 nan 0.000 0.511 171 A N 0.205 123.015 122.820 -0.017 0.000 2.409 171 A HA 0.746 5.066 4.320 0.000 0.000 0.262 171 A C 1.361 178.931 177.584 -0.023 0.000 1.113 171 A CA 0.332 52.355 52.037 -0.025 0.000 0.790 171 A CB 0.456 19.441 19.000 -0.025 0.000 1.046 171 A HN 1.032 nan 8.150 nan 0.000 0.496 172 I N 1.390 121.946 120.570 -0.023 0.000 2.394 172 I HA 0.140 4.310 4.170 0.000 0.000 0.251 172 I C 0.934 177.040 176.117 -0.018 0.000 1.136 172 I CA 1.640 62.944 61.300 0.007 0.000 1.425 172 I CB 0.035 38.079 38.000 0.073 0.000 1.079 172 I HN 0.749 nan 8.210 nan 0.000 0.425 173 A N -0.825 121.941 122.820 -0.090 0.000 2.581 173 A HA 0.679 4.999 4.320 0.000 0.000 0.290 173 A C -1.496 176.012 177.584 -0.127 0.000 1.119 173 A CA -0.457 51.495 52.037 -0.142 0.000 0.670 173 A CB 1.467 20.268 19.000 -0.331 0.000 1.280 173 A HN -0.159 nan 8.150 nan 0.000 0.425 174 V N 1.472 121.325 119.914 -0.102 0.000 2.483 174 V HA 0.598 4.718 4.120 0.000 0.000 0.297 174 V C 0.014 176.081 176.094 -0.045 0.000 1.027 174 V CA -0.093 62.174 62.300 -0.055 0.000 0.855 174 V CB 1.812 33.630 31.823 -0.008 0.000 0.995 174 V HN 1.148 nan 8.190 nan 0.000 0.424 175 T N 0.705 115.238 114.554 -0.035 0.000 2.799 175 T HA 0.694 5.044 4.350 0.000 0.000 0.286 175 T C -0.205 174.540 174.700 0.075 0.000 0.973 175 T CA -0.570 61.534 62.100 0.007 0.000 1.035 175 T CB 1.629 70.492 68.868 -0.008 0.000 0.932 175 T HN 0.726 nan 8.240 nan 0.000 0.469 176 T N 0.264 114.910 114.554 0.153 0.000 2.982 176 T HA 0.481 4.831 4.350 0.000 0.000 0.321 176 T C 0.717 175.609 174.700 0.321 0.000 1.229 176 T CA -0.159 62.057 62.100 0.193 0.000 1.044 176 T CB 1.542 70.509 68.868 0.165 0.000 1.184 176 T HN 0.795 nan 8.240 nan 0.000 0.477 177 S N 2.919 118.715 115.700 0.159 0.000 2.540 177 S HA 0.195 4.665 4.470 0.000 0.000 0.218 177 S C 0.575 175.022 174.600 -0.255 0.000 0.977 177 S CA -0.334 57.933 58.200 0.112 0.000 0.918 177 S CB -0.460 62.754 63.200 0.023 0.000 0.806 177 S HN 0.750 nan 8.310 nan 0.000 0.496 178 N N 1.637 120.193 118.700 -0.240 0.000 2.427 178 N HA 0.080 4.820 4.740 0.000 0.000 0.269 178 N C 0.775 175.795 175.510 -0.815 0.000 1.235 178 N CA -0.085 52.752 53.050 -0.354 0.000 0.934 178 N CB 0.493 38.902 38.487 -0.130 0.000 1.121 178 N HN 0.287 nan 8.380 nan 0.000 0.480 179 K N 2.256 122.140 120.400 -0.860 0.000 2.211 179 K HA -0.171 4.149 4.320 0.000 0.000 0.203 179 K C 1.931 178.291 176.600 -0.399 0.000 1.050 179 K CA 0.771 56.468 56.287 -0.983 0.000 0.945 179 K CB -0.101 32.067 32.500 -0.554 0.000 0.732 179 K HN 0.592 nan 8.250 nan 0.000 0.451 180 H N 0.481 119.372 119.070 -0.299 0.000 2.387 180 H HA -0.137 4.419 4.556 0.000 0.000 0.299 180 H C 0.293 175.579 175.328 -0.070 0.000 1.099 180 H CA 1.441 57.407 56.048 -0.136 0.000 1.315 180 H CB 0.251 29.950 29.762 -0.105 0.000 1.380 180 H HN 0.066 nan 8.280 nan 0.000 0.513 181 L N -1.985 119.094 121.223 -0.240 0.000 3.096 181 L HA 0.228 4.568 4.340 0.000 0.000 0.247 181 L C 0.090 177.031 176.870 0.118 0.000 1.321 181 L CA -0.494 54.252 54.840 -0.156 0.000 1.044 181 L CB -0.343 41.654 42.059 -0.104 0.000 1.434 181 L HN 0.091 nan 8.230 nan 0.000 0.533 182 W N 0.602 121.865 121.300 -0.061 0.000 3.114 182 W HA 0.380 5.040 4.660 0.000 0.000 0.279 182 W C 0.761 177.260 176.519 -0.035 0.000 1.277 182 W CA -0.351 56.974 57.345 -0.032 0.000 1.630 182 W CB 0.258 29.712 29.460 -0.010 0.000 1.087 182 W HN 0.370 nan 8.180 nan 0.000 0.637 183 E N 0.000 120.289 120.200 0.148 0.000 2.725 183 E HA 0.000 4.350 4.350 0.000 0.000 0.291 183 E CA 0.000 56.442 56.400 0.070 0.000 0.976 183 E CB 0.000 29.738 29.700 0.064 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440