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_G DATA FIRST_RESID 1 DATA SEQUENCE LELPFSNQSI IPAAHNQKDM EKILELDLTY MVMLETHVAQ LKALVKYAQA DATA SEQUENCE GGKKVLLHAD LVNGLKNDDY AIDFLCTEIC PDGIISTRGN AIMKAKQHKM DATA SEQUENCE LAIQRLFMID SSAYNKGVAL IQKVQPDCIE LLPGIIPEQV QKMTQKLHIP DATA SEQUENCE VIAGGLIETS EQVNQVIASG AIAVTTSNKH LWEGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.820 176.870 -0.083 0.000 1.165 1 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 1 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 2 E N 0.994 121.137 120.200 -0.094 0.000 2.513 2 E HA 0.513 4.864 4.350 0.000 0.000 0.225 2 E C -0.905 175.606 176.600 -0.149 0.000 1.019 2 E CA -0.180 56.153 56.400 -0.110 0.000 1.041 2 E CB 1.288 30.935 29.700 -0.088 0.000 2.093 2 E HN 0.312 nan 8.360 nan 0.000 0.551 3 L N 1.176 122.283 121.223 -0.193 0.000 2.588 3 L HA 0.196 4.536 4.340 0.000 0.000 0.263 3 L C -2.172 174.403 176.870 -0.492 0.000 0.935 3 L CA -1.450 53.171 54.840 -0.365 0.000 0.891 3 L CB 2.314 44.184 42.059 -0.315 0.000 1.318 3 L HN 0.043 nan 8.230 nan 0.000 0.409 4 P HA -0.204 nan 4.420 nan 0.000 0.217 4 P C 0.310 177.327 177.300 -0.472 0.000 1.158 4 P CA 1.515 64.296 63.100 -0.532 0.000 0.887 4 P CB -0.052 31.287 31.700 -0.602 0.000 0.792 5 F N -0.577 119.190 119.950 -0.305 0.000 2.685 5 F HA 0.267 4.794 4.527 0.000 0.000 0.349 5 F C 0.418 176.166 175.800 -0.087 0.000 1.294 5 F CA -0.589 57.284 58.000 -0.212 0.000 1.201 5 F CB -1.128 37.706 39.000 -0.276 0.000 1.615 5 F HN -0.287 nan 8.300 nan 0.000 0.674 6 S N 1.372 117.109 115.700 0.061 0.000 2.489 6 S HA 0.275 4.746 4.470 0.000 0.000 0.291 6 S C 0.280 174.926 174.600 0.077 0.000 1.151 6 S CA -1.099 57.136 58.200 0.057 0.000 1.082 6 S CB 0.891 64.101 63.200 0.017 0.000 1.019 6 S HN 0.739 nan 8.310 nan 0.000 0.492 7 N N 1.363 120.107 118.700 0.073 0.000 2.727 7 N HA -0.200 4.540 4.740 0.000 0.000 0.249 7 N C -0.541 175.022 175.510 0.088 0.000 1.048 7 N CA 0.536 53.630 53.050 0.073 0.000 0.714 7 N CB -0.578 37.941 38.487 0.053 0.000 0.959 7 N HN 0.600 nan 8.380 nan 0.000 0.544 8 Q N -0.300 119.563 119.800 0.106 0.000 3.021 8 Q HA 0.278 4.619 4.340 0.000 0.000 0.234 8 Q C 0.041 176.091 176.000 0.083 0.000 0.930 8 Q CA -0.350 55.517 55.803 0.106 0.000 0.714 8 Q CB 0.667 29.491 28.738 0.143 0.000 1.325 8 Q HN 0.253 nan 8.270 nan 0.000 0.473 9 S N 1.546 117.303 115.700 0.095 0.000 2.382 9 S HA -0.021 4.449 4.470 0.000 0.000 0.228 9 S C 0.685 175.312 174.600 0.045 0.000 1.027 9 S CA 0.835 59.082 58.200 0.077 0.000 0.991 9 S CB 0.138 63.416 63.200 0.131 0.000 0.823 9 S HN 0.507 nan 8.310 nan 0.000 0.469 10 I N 1.237 121.849 120.570 0.070 0.000 2.378 10 I HA 0.347 4.517 4.170 0.000 0.000 0.291 10 I C -0.718 175.408 176.117 0.016 0.000 0.992 10 I CA -0.115 61.226 61.300 0.068 0.000 1.154 10 I CB 1.449 39.536 38.000 0.146 0.000 1.315 10 I HN 0.047 nan 8.210 nan 0.000 0.448 11 I N 8.998 129.555 120.570 -0.022 0.000 2.330 11 I HA 0.322 4.492 4.170 0.000 0.000 0.286 11 I C -2.180 173.906 176.117 -0.053 0.000 1.025 11 I CA -1.940 59.323 61.300 -0.061 0.000 1.197 11 I CB 1.145 39.064 38.000 -0.136 0.000 1.358 11 I HN 0.288 nan 8.210 nan 0.000 0.467 12 P HA 0.132 nan 4.420 nan 0.000 0.271 12 P C -0.726 176.490 177.300 -0.141 0.000 1.216 12 P CA -0.193 62.680 63.100 -0.378 0.000 0.771 12 P CB 1.180 32.150 31.700 -1.217 0.000 0.864 13 A N 3.070 125.963 122.820 0.121 0.000 2.288 13 A HA 0.662 4.982 4.320 0.000 0.000 0.320 13 A C 0.008 177.701 177.584 0.182 0.000 1.217 13 A CA -0.662 51.443 52.037 0.114 0.000 0.840 13 A CB 0.679 19.755 19.000 0.126 0.000 1.179 13 A HN 0.583 nan 8.150 nan 0.000 0.504 14 A N 1.610 124.466 122.820 0.060 0.000 2.312 14 A HA 0.635 4.955 4.320 0.000 0.000 0.326 14 A C 0.409 178.008 177.584 0.024 0.000 1.172 14 A CA -0.473 51.634 52.037 0.118 0.000 0.821 14 A CB 0.361 19.399 19.000 0.065 0.000 1.166 14 A HN 0.991 nan 8.150 nan 0.000 0.493 15 H N 1.132 120.281 119.070 0.131 0.000 2.393 15 H HA 0.109 4.665 4.556 0.000 0.000 0.301 15 H C 0.148 175.532 175.328 0.094 0.000 1.019 15 H CA 0.285 56.390 56.048 0.094 0.000 1.311 15 H CB 0.418 30.230 29.762 0.083 0.000 1.475 15 H HN 0.657 nan 8.280 nan 0.000 0.572 16 N N 1.091 119.932 118.700 0.234 0.000 2.491 16 N HA 0.003 4.744 4.740 0.000 0.000 0.279 16 N C 1.153 176.738 175.510 0.125 0.000 1.236 16 N CA -0.253 52.892 53.050 0.159 0.000 0.982 16 N CB 1.512 40.078 38.487 0.131 0.000 1.194 16 N HN 0.189 nan 8.380 nan 0.000 0.582 17 Q N 0.801 120.655 119.800 0.090 0.000 2.123 17 Q HA -0.101 4.239 4.340 0.000 0.000 0.199 17 Q C 1.327 177.370 176.000 0.072 0.000 0.966 17 Q CA 1.390 57.231 55.803 0.063 0.000 0.845 17 Q CB 0.094 28.842 28.738 0.016 0.000 0.907 17 Q HN 0.620 nan 8.270 nan 0.000 0.439 18 K N -0.938 119.507 120.400 0.075 0.000 2.366 18 K HA -0.038 4.282 4.320 0.000 0.000 0.198 18 K C 1.084 177.753 176.600 0.114 0.000 1.044 18 K CA 1.218 57.554 56.287 0.082 0.000 0.973 18 K CB 0.127 32.667 32.500 0.066 0.000 0.767 18 K HN -0.084 nan 8.250 nan 0.000 0.475 19 D N 1.771 122.254 120.400 0.139 0.000 2.144 19 D HA -0.124 4.516 4.640 0.000 0.000 0.200 19 D C 1.931 178.321 176.300 0.149 0.000 0.978 19 D CA 1.607 55.723 54.000 0.192 0.000 0.833 19 D CB -0.011 40.935 40.800 0.244 0.000 0.961 19 D HN 0.488 nan 8.370 nan 0.000 0.470 20 M N -0.574 119.090 119.600 0.107 0.000 2.492 20 M HA 0.072 4.552 4.480 0.000 0.000 0.262 20 M C 1.374 177.716 176.300 0.070 0.000 1.090 20 M CA 1.139 56.476 55.300 0.063 0.000 1.110 20 M CB 0.234 32.879 32.600 0.076 0.000 1.407 20 M HN -0.287 nan 8.290 nan 0.000 0.470 21 E N 1.441 121.703 120.200 0.103 0.000 2.106 21 E HA -0.084 4.266 4.350 0.000 0.000 0.192 21 E C 1.931 178.576 176.600 0.076 0.000 0.984 21 E CA 1.136 57.597 56.400 0.102 0.000 0.806 21 E CB -0.029 29.735 29.700 0.106 0.000 0.750 21 E HN 0.402 nan 8.360 nan 0.000 0.458 22 K N 0.168 120.626 120.400 0.097 0.000 2.057 22 K HA -0.052 4.269 4.320 0.000 0.000 0.206 22 K C 2.002 178.635 176.600 0.055 0.000 1.050 22 K CA 1.161 57.518 56.287 0.116 0.000 0.935 22 K CB -0.233 32.403 32.500 0.227 0.000 0.715 22 K HN 0.382 nan 8.250 nan 0.000 0.439 23 I N -1.851 118.701 120.570 -0.030 0.000 3.793 23 I HA 0.036 4.207 4.170 0.000 0.000 0.315 23 I C 1.398 177.450 176.117 -0.107 0.000 1.275 23 I CA 0.108 61.320 61.300 -0.147 0.000 1.214 23 I CB 0.024 37.801 38.000 -0.372 0.000 1.018 23 I HN -0.173 nan 8.210 nan 0.000 0.439 24 L N 0.983 122.170 121.223 -0.058 0.000 2.375 24 L HA 0.150 4.491 4.340 0.000 0.000 0.215 24 L C 2.093 178.929 176.870 -0.057 0.000 1.108 24 L CA 1.478 56.275 54.840 -0.072 0.000 0.830 24 L CB -0.352 41.666 42.059 -0.067 0.000 0.959 24 L HN 0.225 nan 8.230 nan 0.000 0.457 25 E N -1.161 119.022 120.200 -0.028 0.000 2.479 25 E HA 0.080 4.430 4.350 0.000 0.000 0.193 25 E C -0.185 176.406 176.600 -0.015 0.000 1.049 25 E CA -0.210 56.181 56.400 -0.014 0.000 0.870 25 E CB 0.458 30.164 29.700 0.010 0.000 0.944 25 E HN 0.157 nan 8.360 nan 0.000 0.492 26 L N 0.328 121.532 121.223 -0.031 0.000 2.375 26 L HA 0.103 4.443 4.340 0.000 0.000 0.268 26 L C 0.972 177.819 176.870 -0.037 0.000 1.058 26 L CA 0.302 55.124 54.840 -0.029 0.000 0.803 26 L CB 1.174 43.205 42.059 -0.046 0.000 1.212 26 L HN -0.200 nan 8.230 nan 0.000 0.451 27 D N 0.039 120.426 120.400 -0.022 0.000 2.312 27 D HA 0.006 4.647 4.640 0.000 0.000 0.211 27 D C 0.346 176.636 176.300 -0.018 0.000 0.964 27 D CA 0.565 54.555 54.000 -0.018 0.000 0.877 27 D CB 0.068 40.864 40.800 -0.006 0.000 0.924 27 D HN 0.281 nan 8.370 nan 0.000 0.515 28 L N -0.104 121.102 121.223 -0.028 0.000 2.426 28 L HA 0.142 4.482 4.340 0.000 0.000 0.271 28 L C 1.794 178.646 176.870 -0.029 0.000 1.169 28 L CA 0.001 54.830 54.840 -0.018 0.000 0.836 28 L CB 1.097 43.127 42.059 -0.049 0.000 1.112 28 L HN -0.150 nan 8.230 nan 0.000 0.465 29 T N 0.790 115.353 114.554 0.016 0.000 3.039 29 T HA 0.098 4.448 4.350 0.000 0.000 0.250 29 T C 0.282 174.917 174.700 -0.109 0.000 1.052 29 T CA 0.349 62.424 62.100 -0.042 0.000 1.125 29 T CB 0.058 68.912 68.868 -0.024 0.000 0.908 29 T HN 0.317 nan 8.240 nan 0.000 0.473 30 Y N 2.312 122.618 120.300 0.010 0.000 2.320 30 Y HA 0.565 5.115 4.550 0.000 0.000 0.334 30 Y C 0.220 176.095 175.900 -0.041 0.000 1.055 30 Y CA -1.059 57.059 58.100 0.031 0.000 1.143 30 Y CB 1.214 39.766 38.460 0.154 0.000 1.193 30 Y HN 0.290 nan 8.280 nan 0.000 0.477 31 M N 1.812 121.456 119.600 0.073 0.000 2.644 31 M HA 0.868 5.348 4.480 0.000 0.000 0.304 31 M C -2.048 174.276 176.300 0.040 0.000 1.215 31 M CA -0.968 54.326 55.300 -0.010 0.000 0.871 31 M CB 1.899 34.447 32.600 -0.086 0.000 1.740 31 M HN 0.233 nan 8.290 nan 0.000 0.464 32 V N 2.579 122.501 119.914 0.014 0.000 2.547 32 V HA 0.585 4.705 4.120 0.000 0.000 0.299 32 V C -0.668 175.453 176.094 0.044 0.000 1.040 32 V CA -0.564 61.770 62.300 0.057 0.000 0.913 32 V CB 1.920 33.788 31.823 0.074 0.000 0.992 32 V HN 0.973 nan 8.190 nan 0.000 0.449 33 M N 4.501 124.147 119.600 0.076 0.000 2.134 33 M HA 0.474 4.954 4.480 0.000 0.000 0.310 33 M C -0.550 175.785 176.300 0.058 0.000 0.966 33 M CA -0.279 55.051 55.300 0.051 0.000 0.922 33 M CB 1.448 34.084 32.600 0.059 0.000 1.537 33 M HN 0.602 nan 8.290 nan 0.000 0.424 34 L N 1.705 122.896 121.223 -0.053 0.000 2.546 34 L HA 0.293 4.634 4.340 0.000 0.000 0.185 34 L C -0.079 176.725 176.870 -0.111 0.000 1.247 34 L CA 0.213 54.941 54.840 -0.187 0.000 0.848 34 L CB 0.137 41.950 42.059 -0.411 0.000 1.133 34 L HN 0.576 nan 8.230 nan 0.000 0.504 35 E N 0.804 120.945 120.200 -0.098 0.000 2.115 35 E HA 0.270 4.620 4.350 0.000 0.000 0.282 35 E C -0.422 176.187 176.600 0.014 0.000 0.987 35 E CA -0.174 56.203 56.400 -0.037 0.000 0.797 35 E CB 1.224 30.918 29.700 -0.010 0.000 1.086 35 E HN 0.276 nan 8.360 nan 0.000 0.397 36 T N -0.092 114.461 114.554 -0.001 0.000 2.773 36 T HA 0.611 4.961 4.350 0.000 0.000 0.278 36 T C -0.688 173.975 174.700 -0.062 0.000 1.011 36 T CA -1.003 61.144 62.100 0.077 0.000 1.014 36 T CB 0.892 69.825 68.868 0.108 0.000 1.293 36 T HN 0.385 nan 8.240 nan 0.000 0.554 37 H N -0.795 118.305 119.070 0.050 0.000 2.689 37 H HA 0.548 5.104 4.556 0.000 0.000 0.346 37 H C 0.794 176.157 175.328 0.059 0.000 1.037 37 H CA -0.718 55.358 56.048 0.045 0.000 1.234 37 H CB 1.790 31.573 29.762 0.035 0.000 1.572 37 H HN 0.444 nan 8.280 nan 0.000 0.524 38 V N 2.441 122.443 119.914 0.147 0.000 2.469 38 V HA -0.228 3.893 4.120 0.000 0.000 0.251 38 V C 1.943 178.123 176.094 0.145 0.000 1.064 38 V CA 2.440 64.823 62.300 0.139 0.000 1.066 38 V CB -0.615 31.247 31.823 0.066 0.000 0.667 38 V HN 0.968 nan 8.190 nan 0.000 0.461 39 A N -1.329 121.564 122.820 0.122 0.000 1.969 39 A HA -0.208 4.112 4.320 0.000 0.000 0.218 39 A C 2.058 179.690 177.584 0.080 0.000 1.169 39 A CA 1.781 53.873 52.037 0.091 0.000 0.635 39 A CB -0.294 18.746 19.000 0.067 0.000 0.810 39 A HN 0.695 nan 8.150 nan 0.000 0.445 40 Q N -1.481 118.374 119.800 0.091 0.000 2.396 40 Q HA 0.153 4.493 4.340 0.000 0.000 0.209 40 Q C 1.777 177.821 176.000 0.075 0.000 0.906 40 Q CA 0.113 55.950 55.803 0.056 0.000 0.927 40 Q CB 0.001 28.752 28.738 0.021 0.000 1.069 40 Q HN 0.518 nan 8.270 nan 0.000 0.523 41 L N 2.047 123.338 121.223 0.112 0.000 1.990 41 L HA -0.264 4.076 4.340 0.000 0.000 0.213 41 L C 2.251 179.163 176.870 0.070 0.000 1.072 41 L CA 1.984 56.889 54.840 0.108 0.000 0.755 41 L CB -0.394 41.752 42.059 0.145 0.000 0.889 41 L HN 0.049 nan 8.230 nan 0.000 0.432 42 K N -0.936 119.501 120.400 0.061 0.000 2.103 42 K HA -0.183 4.137 4.320 0.000 0.000 0.207 42 K C 1.873 178.490 176.600 0.028 0.000 1.048 42 K CA 1.420 57.719 56.287 0.021 0.000 0.930 42 K CB -0.176 32.334 32.500 0.016 0.000 0.716 42 K HN 0.477 nan 8.250 nan 0.000 0.444 43 A N 1.344 124.187 122.820 0.038 0.000 1.897 43 A HA -0.048 4.273 4.320 0.000 0.000 0.215 43 A C 2.141 179.770 177.584 0.074 0.000 1.181 43 A CA 0.879 52.941 52.037 0.041 0.000 0.620 43 A CB -0.451 18.556 19.000 0.011 0.000 0.821 43 A HN 0.289 nan 8.150 nan 0.000 0.443 44 L N -0.449 120.814 121.223 0.065 0.000 2.083 44 L HA -0.152 4.188 4.340 0.000 0.000 0.209 44 L C 2.514 179.450 176.870 0.109 0.000 1.083 44 L CA 1.002 55.900 54.840 0.097 0.000 0.752 44 L CB -0.600 41.506 42.059 0.078 0.000 0.899 44 L HN 0.242 nan 8.230 nan 0.000 0.433 45 V N -0.108 119.847 119.914 0.068 0.000 2.307 45 V HA -0.276 3.844 4.120 0.000 0.000 0.245 45 V C 2.540 178.654 176.094 0.034 0.000 1.045 45 V CA 1.732 64.055 62.300 0.039 0.000 1.024 45 V CB -0.388 31.443 31.823 0.012 0.000 0.651 45 V HN 0.321 nan 8.190 nan 0.000 0.449 46 K N -0.729 119.699 120.400 0.046 0.000 2.057 46 K HA -0.195 4.125 4.320 0.000 0.000 0.207 46 K C 2.079 178.722 176.600 0.071 0.000 1.049 46 K CA 1.527 57.839 56.287 0.042 0.000 0.931 46 K CB -0.530 31.998 32.500 0.046 0.000 0.714 46 K HN 0.525 nan 8.250 nan 0.000 0.440 47 Y N 0.194 120.483 120.300 -0.018 0.000 2.224 47 Y HA -0.129 4.421 4.550 0.000 0.000 0.289 47 Y C 1.850 177.736 175.900 -0.024 0.000 1.146 47 Y CA 1.399 59.489 58.100 -0.017 0.000 1.182 47 Y CB -0.417 38.037 38.460 -0.010 0.000 0.983 47 Y HN 0.097 nan 8.280 nan 0.000 0.524 48 A N -0.296 122.502 122.820 -0.036 0.000 1.929 48 A HA -0.169 4.151 4.320 0.000 0.000 0.216 48 A C 2.078 179.575 177.584 -0.145 0.000 1.176 48 A CA 1.600 53.565 52.037 -0.120 0.000 0.628 48 A CB -0.520 18.454 19.000 -0.042 0.000 0.816 48 A HN 0.618 nan 8.150 nan 0.000 0.444 49 Q N -0.750 118.989 119.800 -0.101 0.000 2.172 49 Q HA 0.038 4.379 4.340 0.000 0.000 0.200 49 Q C 2.300 178.234 176.000 -0.111 0.000 0.964 49 Q CA 1.019 56.761 55.803 -0.102 0.000 0.855 49 Q CB -0.275 28.421 28.738 -0.070 0.000 0.918 49 Q HN 0.668 nan 8.270 nan 0.000 0.444 50 A N 0.640 123.390 122.820 -0.118 0.000 1.968 50 A HA -0.030 4.290 4.320 0.000 0.000 0.217 50 A C 2.131 179.609 177.584 -0.177 0.000 1.169 50 A CA 1.358 53.322 52.037 -0.122 0.000 0.638 50 A CB -0.659 18.288 19.000 -0.088 0.000 0.812 50 A HN 0.439 nan 8.150 nan 0.000 0.446 51 G N -1.715 106.926 108.800 -0.266 0.000 2.744 51 G HA2 0.348 4.308 3.960 0.000 0.000 0.211 51 G HA3 0.348 4.308 3.960 0.000 0.000 0.211 51 G C 1.060 175.856 174.900 -0.174 0.000 1.143 51 G CA 0.562 45.504 45.100 -0.263 0.000 0.788 51 G HN 1.653 nan 8.290 nan 0.000 0.534 52 G N -0.496 108.213 108.800 -0.152 0.000 2.141 52 G HA2 -0.175 3.785 3.960 0.000 0.000 0.195 52 G HA3 -0.175 3.785 3.960 0.000 0.000 0.195 52 G C 0.064 174.879 174.900 -0.141 0.000 1.012 52 G CA -0.049 44.975 45.100 -0.126 0.000 0.696 52 G HN 0.411 nan 8.290 nan 0.000 0.508 53 K N -0.027 120.277 120.400 -0.159 0.000 2.281 53 K HA 0.651 4.971 4.320 0.000 0.000 0.242 53 K C 0.003 176.468 176.600 -0.224 0.000 0.971 53 K CA -0.684 55.492 56.287 -0.185 0.000 0.834 53 K CB 1.756 34.163 32.500 -0.155 0.000 1.181 53 K HN 0.258 nan 8.250 nan 0.000 0.435 54 K N 0.953 121.145 120.400 -0.347 0.000 2.274 54 K HA 0.419 4.739 4.320 0.000 0.000 0.262 54 K C -0.658 175.805 176.600 -0.229 0.000 0.961 54 K CA -0.790 55.248 56.287 -0.415 0.000 0.833 54 K CB 1.782 33.749 32.500 -0.888 0.000 1.102 54 K HN 0.169 nan 8.250 nan 0.000 0.436 55 V N 4.695 124.563 119.914 -0.076 0.000 2.394 55 V HA 0.281 4.401 4.120 0.000 0.000 0.282 55 V C -0.192 175.960 176.094 0.097 0.000 1.031 55 V CA -0.854 61.456 62.300 0.017 0.000 0.881 55 V CB 0.857 32.682 31.823 0.004 0.000 0.982 55 V HN 0.606 nan 8.190 nan 0.000 0.451 56 L N 5.920 127.225 121.223 0.137 0.000 2.272 56 L HA 0.422 4.762 4.340 0.000 0.000 0.284 56 L C -0.276 176.645 176.870 0.085 0.000 1.045 56 L CA -0.378 54.538 54.840 0.128 0.000 0.842 56 L CB 1.043 43.193 42.059 0.152 0.000 1.224 56 L HN 0.471 nan 8.230 nan 0.000 0.430 57 L N 3.108 124.367 121.223 0.061 0.000 2.395 57 L HA 0.259 4.600 4.340 0.000 0.000 0.269 57 L C 0.208 177.109 176.870 0.052 0.000 1.133 57 L CA 0.191 55.073 54.840 0.070 0.000 0.812 57 L CB 0.451 42.541 42.059 0.052 0.000 1.125 57 L HN 0.381 nan 8.230 nan 0.000 0.452 58 H N 4.287 123.372 119.070 0.026 0.000 2.705 58 H HA 0.260 4.816 4.556 0.000 0.000 0.291 58 H C 0.476 175.824 175.328 0.033 0.000 1.085 58 H CA 0.349 56.413 56.048 0.027 0.000 1.357 58 H CB 1.534 31.309 29.762 0.022 0.000 1.419 58 H HN 0.873 nan 8.280 nan 0.000 0.462 59 A N 3.451 126.295 122.820 0.039 0.000 2.119 59 A HA -0.091 4.230 4.320 0.000 0.000 0.217 59 A C 1.388 179.022 177.584 0.084 0.000 1.153 59 A CA 0.783 52.853 52.037 0.056 0.000 0.692 59 A CB 0.168 19.177 19.000 0.014 0.000 0.799 59 A HN 0.593 nan 8.150 nan 0.000 0.458 60 D N -0.600 119.875 120.400 0.126 0.000 2.339 60 D HA 0.136 4.777 4.640 0.000 0.000 0.217 60 D C 0.666 177.038 176.300 0.119 0.000 1.050 60 D CA 0.516 54.594 54.000 0.129 0.000 0.856 60 D CB 0.293 41.192 40.800 0.164 0.000 0.922 60 D HN 0.442 nan 8.370 nan 0.000 0.518 61 L N 0.563 121.861 121.223 0.126 0.000 3.202 61 L HA 0.228 4.568 4.340 0.000 0.000 0.278 61 L C -0.309 176.580 176.870 0.032 0.000 1.268 61 L CA -0.155 54.721 54.840 0.061 0.000 1.034 61 L CB 1.338 43.412 42.059 0.025 0.000 1.407 61 L HN -0.304 nan 8.230 nan 0.000 0.581 62 V N 0.753 120.696 119.914 0.047 0.000 2.339 62 V HA 0.174 4.294 4.120 0.000 0.000 0.261 62 V C 0.396 176.489 176.094 -0.001 0.000 1.058 62 V CA -0.591 61.732 62.300 0.037 0.000 0.897 62 V CB 0.352 32.226 31.823 0.086 0.000 1.052 62 V HN 0.341 nan 8.190 nan 0.000 0.480 63 N N 4.025 122.689 118.700 -0.061 0.000 2.447 63 N HA 0.151 4.892 4.740 0.000 0.000 0.263 63 N C 1.314 176.804 175.510 -0.033 0.000 1.226 63 N CA 1.286 54.288 53.050 -0.080 0.000 0.906 63 N CB 1.312 39.680 38.487 -0.197 0.000 1.060 63 N HN 1.060 nan 8.380 nan 0.000 0.468 64 G N 0.953 109.739 108.800 -0.025 0.000 2.157 64 G HA2 -0.260 3.701 3.960 0.000 0.000 0.248 64 G HA3 -0.260 3.701 3.960 0.000 0.000 0.248 64 G C -0.266 174.609 174.900 -0.041 0.000 0.979 64 G CA 0.089 45.175 45.100 -0.023 0.000 0.650 64 G HN 0.530 nan 8.290 nan 0.000 0.529 65 L N 0.463 121.668 121.223 -0.030 0.000 2.408 65 L HA 0.722 5.063 4.340 0.000 0.000 0.268 65 L C 0.385 177.251 176.870 -0.007 0.000 0.986 65 L CA -0.959 53.856 54.840 -0.041 0.000 0.820 65 L CB 1.150 43.191 42.059 -0.030 0.000 1.303 65 L HN 0.129 nan 8.230 nan 0.000 0.411 66 K N 1.707 122.103 120.400 -0.006 0.000 2.233 66 K HA 0.256 4.576 4.320 0.000 0.000 0.239 66 K C 0.028 176.653 176.600 0.041 0.000 1.064 66 K CA -0.215 56.086 56.287 0.022 0.000 0.884 66 K CB 0.284 32.803 32.500 0.032 0.000 1.166 66 K HN 0.719 nan 8.250 nan 0.000 0.512 67 N N 0.271 118.999 118.700 0.047 0.000 2.282 67 N HA 0.033 4.773 4.740 0.000 0.000 0.240 67 N C -0.838 174.698 175.510 0.044 0.000 1.182 67 N CA -0.236 52.843 53.050 0.048 0.000 0.874 67 N CB -0.025 38.487 38.487 0.042 0.000 1.126 67 N HN 0.305 nan 8.380 nan 0.000 0.516 68 D N 1.103 121.539 120.400 0.061 0.000 2.370 68 D HA -0.034 4.607 4.640 0.000 0.000 0.235 68 D C 0.918 177.233 176.300 0.025 0.000 1.228 68 D CA 0.153 54.191 54.000 0.063 0.000 0.884 68 D CB 0.819 41.720 40.800 0.167 0.000 1.201 68 D HN 0.044 nan 8.370 nan 0.000 0.456 69 D N 0.114 120.474 120.400 -0.067 0.000 2.133 69 D HA -0.201 4.439 4.640 0.000 0.000 0.195 69 D C 1.985 178.241 176.300 -0.074 0.000 0.997 69 D CA 1.345 55.273 54.000 -0.120 0.000 0.840 69 D CB -0.335 40.319 40.800 -0.243 0.000 0.947 69 D HN 0.540 nan 8.370 nan 0.000 0.452 70 Y N 1.103 121.428 120.300 0.041 0.000 2.256 70 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 70 Y C 2.542 178.475 175.900 0.055 0.000 1.155 70 Y CA 1.003 59.129 58.100 0.043 0.000 1.203 70 Y CB -0.216 38.253 38.460 0.016 0.000 0.980 70 Y HN -0.037 nan 8.280 nan 0.000 0.530 71 A N -0.077 122.860 122.820 0.195 0.000 1.930 71 A HA -0.066 4.254 4.320 0.000 0.000 0.215 71 A C 2.032 179.727 177.584 0.185 0.000 1.176 71 A CA 1.072 53.203 52.037 0.157 0.000 0.632 71 A CB -0.517 18.541 19.000 0.097 0.000 0.819 71 A HN 0.323 nan 8.150 nan 0.000 0.445 72 I N 0.904 121.528 120.570 0.090 0.000 2.286 72 I HA -0.189 3.982 4.170 0.000 0.000 0.248 72 I C 1.725 177.789 176.117 -0.089 0.000 1.115 72 I CA 1.340 62.647 61.300 0.011 0.000 1.392 72 I CB -1.566 36.426 38.000 -0.013 0.000 1.065 72 I HN 0.272 nan 8.210 nan 0.000 0.418 73 D N 0.780 121.159 120.400 -0.035 0.000 2.106 73 D HA -0.265 4.375 4.640 0.000 0.000 0.191 73 D C 2.107 178.385 176.300 -0.037 0.000 0.997 73 D CA 1.329 55.280 54.000 -0.082 0.000 0.834 73 D CB -0.601 40.286 40.800 0.145 0.000 0.956 73 D HN 0.355 nan 8.370 nan 0.000 0.448 74 F N 1.380 121.305 119.950 -0.040 0.000 2.126 74 F HA -0.169 4.358 4.527 0.000 0.000 0.299 74 F C 2.180 177.953 175.800 -0.045 0.000 1.096 74 F CA 1.158 59.147 58.000 -0.018 0.000 1.255 74 F CB -0.220 38.789 39.000 0.015 0.000 0.997 74 F HN -0.100 nan 8.300 nan 0.000 0.479 75 L N -0.562 120.610 121.223 -0.085 0.000 2.083 75 L HA -0.271 4.069 4.340 0.000 0.000 0.209 75 L C 2.404 179.130 176.870 -0.240 0.000 1.083 75 L CA 1.367 56.090 54.840 -0.195 0.000 0.752 75 L CB -0.923 41.117 42.059 -0.031 0.000 0.899 75 L HN 0.353 nan 8.230 nan 0.000 0.433 76 C N -1.403 117.739 119.300 -0.264 0.000 2.512 76 C HA -0.028 4.432 4.460 0.000 0.000 0.276 76 C C 2.854 177.753 174.990 -0.152 0.000 1.368 76 C CA 0.940 59.809 59.018 -0.249 0.000 1.755 76 C CB -0.570 26.880 27.740 -0.484 0.000 2.008 76 C HN 0.645 nan 8.230 nan 0.000 0.511 77 T N -2.143 112.320 114.554 -0.150 0.000 3.033 77 T HA 0.052 4.402 4.350 0.000 0.000 0.248 77 T C 1.557 176.189 174.700 -0.114 0.000 1.040 77 T CA 0.914 62.978 62.100 -0.060 0.000 1.133 77 T CB -0.120 68.764 68.868 0.026 0.000 0.895 77 T HN 0.320 nan 8.240 nan 0.000 0.465 78 E N 0.289 120.344 120.200 -0.242 0.000 2.201 78 E HA 0.287 4.637 4.350 0.000 0.000 0.193 78 E C 1.850 178.260 176.600 -0.318 0.000 0.957 78 E CA 0.329 56.559 56.400 -0.283 0.000 0.858 78 E CB 0.161 29.645 29.700 -0.361 0.000 0.816 78 E HN 0.403 nan 8.360 nan 0.000 0.475 79 I N 0.375 120.689 120.570 -0.426 0.000 2.556 79 I HA -0.075 4.095 4.170 0.000 0.000 0.251 79 I C 0.298 176.320 176.117 -0.159 0.000 1.105 79 I CA 0.329 61.457 61.300 -0.288 0.000 1.436 79 I CB -0.027 37.779 38.000 -0.324 0.000 1.139 79 I HN 0.032 nan 8.210 nan 0.000 0.438 80 C N 2.079 121.288 119.300 -0.151 0.000 2.735 80 C HA -0.103 4.358 4.460 0.000 0.000 0.256 80 C C -1.534 173.422 174.990 -0.057 0.000 1.159 80 C CA -1.227 57.738 59.018 -0.088 0.000 2.626 80 C CB -2.844 24.856 27.740 -0.066 0.000 1.597 80 C HN 0.312 nan 8.230 nan 0.000 0.412 81 P HA 0.220 nan 4.420 nan 0.000 0.333 81 P C 0.338 177.639 177.300 0.002 0.000 1.343 81 P CA 0.657 63.748 63.100 -0.014 0.000 0.761 81 P CB 0.680 32.383 31.700 0.004 0.000 1.701 82 D N -1.861 118.562 120.400 0.037 0.000 2.623 82 D HA 0.386 5.026 4.640 0.000 0.000 0.252 82 D C 0.341 176.718 176.300 0.129 0.000 1.294 82 D CA 0.073 54.117 54.000 0.075 0.000 0.824 82 D CB 0.676 41.517 40.800 0.069 0.000 1.070 82 D HN 0.583 nan 8.370 nan 0.000 0.487 83 G N 1.516 110.366 108.800 0.082 0.000 2.343 83 G HA2 0.258 4.218 3.960 0.000 0.000 0.298 83 G HA3 0.258 4.218 3.960 0.000 0.000 0.298 83 G C -1.240 173.684 174.900 0.039 0.000 1.644 83 G CA -1.041 44.104 45.100 0.075 0.000 0.958 83 G HN 0.137 nan 8.290 nan 0.000 0.702 84 I N -1.010 119.564 120.570 0.007 0.000 2.530 84 I HA 0.883 5.054 4.170 0.000 0.000 0.297 84 I C -0.508 175.563 176.117 -0.078 0.000 1.011 84 I CA -1.515 59.767 61.300 -0.030 0.000 1.107 84 I CB 1.992 39.973 38.000 -0.032 0.000 1.285 84 I HN 0.408 nan 8.210 nan 0.000 0.436 85 I N 4.955 125.420 120.570 -0.175 0.000 2.362 85 I HA 0.520 4.691 4.170 0.000 0.000 0.289 85 I C -0.108 175.791 176.117 -0.363 0.000 0.994 85 I CA -0.225 60.885 61.300 -0.316 0.000 1.158 85 I CB 1.693 39.379 38.000 -0.523 0.000 1.315 85 I HN 0.736 nan 8.210 nan 0.000 0.451 86 S N 2.888 118.458 115.700 -0.215 0.000 2.556 86 S HA 0.311 4.781 4.470 0.000 0.000 0.271 86 S C 0.308 174.840 174.600 -0.112 0.000 1.135 86 S CA -0.388 57.733 58.200 -0.130 0.000 0.858 86 S CB 2.109 65.266 63.200 -0.070 0.000 1.114 86 S HN 0.660 nan 8.310 nan 0.000 0.468 87 T N 1.633 116.141 114.554 -0.077 0.000 3.081 87 T HA 0.207 4.557 4.350 0.000 0.000 0.255 87 T C 0.707 175.358 174.700 -0.083 0.000 1.113 87 T CA 0.503 62.530 62.100 -0.121 0.000 1.082 87 T CB -0.225 68.585 68.868 -0.096 0.000 0.939 87 T HN 0.458 nan 8.240 nan 0.000 0.506 88 R N 0.173 120.645 120.500 -0.047 0.000 2.346 88 R HA 0.430 4.771 4.340 0.000 0.000 0.311 88 R C 1.482 177.760 176.300 -0.035 0.000 0.983 88 R CA -0.033 56.049 56.100 -0.029 0.000 0.880 88 R CB 1.094 31.389 30.300 -0.008 0.000 1.100 88 R HN 0.285 nan 8.270 nan 0.000 0.453 89 G N 3.442 112.222 108.800 -0.034 0.000 2.418 89 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 89 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 89 G C 0.850 175.734 174.900 -0.026 0.000 1.158 89 G CA 0.661 45.741 45.100 -0.034 0.000 0.771 89 G HN 0.710 nan 8.290 nan 0.000 0.545 90 N N 1.047 119.734 118.700 -0.022 0.000 2.223 90 N HA 0.035 4.775 4.740 0.000 0.000 0.185 90 N C 2.342 177.842 175.510 -0.018 0.000 1.016 90 N CA 1.036 54.074 53.050 -0.021 0.000 0.863 90 N CB -0.154 38.321 38.487 -0.021 0.000 0.983 90 N HN 0.356 nan 8.380 nan 0.000 0.429 91 A N 0.881 123.691 122.820 -0.016 0.000 1.968 91 A HA -0.040 4.280 4.320 0.000 0.000 0.217 91 A C 1.950 179.525 177.584 -0.015 0.000 1.169 91 A CA 0.797 52.827 52.037 -0.013 0.000 0.638 91 A CB -0.285 18.708 19.000 -0.013 0.000 0.812 91 A HN 0.113 nan 8.150 nan 0.000 0.446 92 I N -0.357 120.200 120.570 -0.022 0.000 2.202 92 I HA -0.222 3.948 4.170 0.000 0.000 0.242 92 I C 2.582 178.693 176.117 -0.010 0.000 1.091 92 I CA 1.372 62.659 61.300 -0.021 0.000 1.368 92 I CB -1.262 36.719 38.000 -0.032 0.000 1.058 92 I HN 0.362 nan 8.210 nan 0.000 0.410 93 M N 0.156 119.750 119.600 -0.011 0.000 2.108 93 M HA -0.241 4.239 4.480 0.000 0.000 0.261 93 M C 2.216 178.523 176.300 0.011 0.000 1.066 93 M CA 1.756 57.053 55.300 -0.006 0.000 1.107 93 M CB -0.429 32.163 32.600 -0.014 0.000 1.356 93 M HN 0.005 nan 8.290 nan 0.000 0.406 94 K N 0.421 120.832 120.400 0.020 0.000 2.217 94 K HA 0.058 4.378 4.320 0.000 0.000 0.202 94 K C 1.760 178.437 176.600 0.127 0.000 1.051 94 K CA 1.226 57.551 56.287 0.063 0.000 0.952 94 K CB -0.264 32.260 32.500 0.040 0.000 0.736 94 K HN 0.263 nan 8.250 nan 0.000 0.453 95 A N 0.772 123.630 122.820 0.063 0.000 1.898 95 A HA -0.142 4.178 4.320 0.000 0.000 0.216 95 A C 1.866 179.500 177.584 0.083 0.000 1.181 95 A CA 1.549 53.623 52.037 0.061 0.000 0.620 95 A CB -0.355 18.652 19.000 0.012 0.000 0.819 95 A HN 0.272 nan 8.150 nan 0.000 0.442 96 K N -0.334 120.093 120.400 0.045 0.000 2.103 96 K HA -0.202 4.119 4.320 0.000 0.000 0.207 96 K C 2.255 178.869 176.600 0.025 0.000 1.048 96 K CA 1.718 58.020 56.287 0.025 0.000 0.930 96 K CB -0.214 32.288 32.500 0.004 0.000 0.716 96 K HN 0.620 nan 8.250 nan 0.000 0.444 97 Q N -0.290 119.527 119.800 0.028 0.000 2.170 97 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 97 Q C 1.395 177.343 176.000 -0.087 0.000 0.976 97 Q CA 1.035 56.819 55.803 -0.032 0.000 0.858 97 Q CB -0.017 28.692 28.738 -0.050 0.000 0.907 97 Q HN 0.497 nan 8.270 nan 0.000 0.433 98 H N 0.261 119.322 119.070 -0.014 0.000 2.533 98 H HA 0.092 4.648 4.556 0.000 0.000 0.271 98 H C 0.214 175.534 175.328 -0.014 0.000 1.000 98 H CA 0.344 56.385 56.048 -0.012 0.000 1.149 98 H CB 0.521 30.278 29.762 -0.009 0.000 1.375 98 H HN 0.145 nan 8.280 nan 0.000 0.582 99 K N -0.770 119.668 120.400 0.063 0.000 3.274 99 K HA -0.188 4.132 4.320 0.000 0.000 0.300 99 K C 0.306 176.927 176.600 0.034 0.000 1.230 99 K CA 0.445 56.750 56.287 0.030 0.000 0.884 99 K CB -1.581 30.925 32.500 0.011 0.000 1.242 99 K HN 0.340 nan 8.250 nan 0.000 0.467 100 M N 0.924 120.557 119.600 0.055 0.000 2.242 100 M HA 0.175 4.655 4.480 0.000 0.000 0.344 100 M C 0.758 177.069 176.300 0.018 0.000 1.140 100 M CA -0.295 55.026 55.300 0.034 0.000 1.160 100 M CB 0.579 33.197 32.600 0.030 0.000 1.491 100 M HN 0.195 nan 8.290 nan 0.000 0.459 101 L N 2.914 124.146 121.223 0.015 0.000 2.534 101 L HA 0.140 4.481 4.340 0.000 0.000 0.271 101 L C -0.166 176.712 176.870 0.013 0.000 1.178 101 L CA -0.271 54.575 54.840 0.011 0.000 0.907 101 L CB 0.489 42.562 42.059 0.025 0.000 1.164 101 L HN 0.801 nan 8.230 nan 0.000 0.482 102 A N 7.513 130.335 122.820 0.003 0.000 2.285 102 A HA 0.592 4.912 4.320 0.000 0.000 0.310 102 A C -0.585 176.993 177.584 -0.009 0.000 1.266 102 A CA -0.516 51.517 52.037 -0.007 0.000 0.832 102 A CB 0.418 19.412 19.000 -0.012 0.000 1.163 102 A HN 0.705 nan 8.150 nan 0.000 0.499 103 I N 2.220 122.779 120.570 -0.019 0.000 2.312 103 I HA 0.232 4.402 4.170 0.000 0.000 0.290 103 I C 0.401 176.477 176.117 -0.067 0.000 1.008 103 I CA -0.151 61.133 61.300 -0.027 0.000 1.226 103 I CB 1.612 39.601 38.000 -0.018 0.000 1.371 103 I HN 0.715 nan 8.210 nan 0.000 0.468 104 Q N 7.062 126.824 119.800 -0.064 0.000 2.296 104 Q HA 0.336 4.676 4.340 0.000 0.000 0.257 104 Q C -0.458 175.473 176.000 -0.115 0.000 0.942 104 Q CA -0.711 55.038 55.803 -0.090 0.000 0.939 104 Q CB 1.251 29.942 28.738 -0.079 0.000 1.198 104 Q HN 0.531 nan 8.270 nan 0.000 0.429 105 R N 3.491 123.894 120.500 -0.162 0.000 2.357 105 R HA 0.435 4.775 4.340 0.000 0.000 0.296 105 R C -1.377 174.699 176.300 -0.373 0.000 1.052 105 R CA -0.450 55.517 56.100 -0.221 0.000 0.988 105 R CB 0.649 30.829 30.300 -0.200 0.000 1.025 105 R HN 0.527 nan 8.270 nan 0.000 0.469 106 L N 4.544 125.545 121.223 -0.371 0.000 2.436 106 L HA 0.497 4.837 4.340 0.000 0.000 0.268 106 L C -1.834 174.868 176.870 -0.279 0.000 0.974 106 L CA -0.421 54.198 54.840 -0.369 0.000 0.826 106 L CB 1.672 43.642 42.059 -0.148 0.000 1.291 106 L HN 0.445 nan 8.230 nan 0.000 0.406 107 F N 5.238 125.221 119.950 0.056 0.000 2.411 107 F HA 0.492 5.019 4.527 0.000 0.000 0.352 107 F C 0.287 176.131 175.800 0.073 0.000 1.123 107 F CA -1.119 56.917 58.000 0.059 0.000 1.044 107 F CB 1.346 40.376 39.000 0.050 0.000 1.135 107 F HN 0.245 nan 8.300 nan 0.000 0.461 108 M N 5.250 125.002 119.600 0.255 0.000 3.042 108 M HA 0.172 4.652 4.480 0.000 0.000 0.283 108 M C 0.692 177.075 176.300 0.138 0.000 1.473 108 M CA 0.534 55.940 55.300 0.177 0.000 1.583 108 M CB -0.807 31.867 32.600 0.124 0.000 1.221 108 M HN 0.696 nan 8.290 nan 0.000 0.518 109 I N 0.272 120.931 120.570 0.148 0.000 3.025 109 I HA 0.012 4.182 4.170 0.000 0.000 0.236 109 I C 0.604 176.764 176.117 0.070 0.000 1.063 109 I CA 0.643 62.005 61.300 0.103 0.000 1.476 109 I CB 0.222 38.294 38.000 0.119 0.000 1.331 109 I HN 0.419 nan 8.210 nan 0.000 0.457 110 D N -0.994 119.454 120.400 0.080 0.000 2.758 110 D HA 0.153 4.793 4.640 0.000 0.000 0.279 110 D C 0.592 176.940 176.300 0.081 0.000 1.111 110 D CA -0.112 53.923 54.000 0.058 0.000 1.109 110 D CB 0.435 41.263 40.800 0.046 0.000 1.428 110 D HN 0.073 nan 8.370 nan 0.000 0.586 111 S N -1.159 114.578 115.700 0.063 0.000 2.436 111 S HA -0.118 4.352 4.470 0.000 0.000 0.228 111 S C 1.854 176.532 174.600 0.131 0.000 1.014 111 S CA 1.115 59.371 58.200 0.093 0.000 0.950 111 S CB -0.467 62.762 63.200 0.049 0.000 0.784 111 S HN 0.400 nan 8.310 nan 0.000 0.504 112 S N 1.924 117.678 115.700 0.091 0.000 2.383 112 S HA 0.084 4.554 4.470 0.000 0.000 0.227 112 S C 2.082 176.734 174.600 0.087 0.000 1.026 112 S CA 1.023 59.269 58.200 0.077 0.000 0.981 112 S CB -0.789 62.444 63.200 0.055 0.000 0.818 112 S HN 0.754 nan 8.310 nan 0.000 0.472 113 A N -0.463 122.421 122.820 0.106 0.000 2.015 113 A HA 0.011 4.331 4.320 0.000 0.000 0.219 113 A C 1.932 179.595 177.584 0.132 0.000 1.163 113 A CA 1.284 53.389 52.037 0.112 0.000 0.646 113 A CB -0.811 18.269 19.000 0.135 0.000 0.806 113 A HN 0.719 nan 8.150 nan 0.000 0.448 114 Y N 1.053 121.367 120.300 0.024 0.000 2.206 114 Y HA -0.106 4.444 4.550 0.000 0.000 0.292 114 Y C 2.029 177.933 175.900 0.008 0.000 1.123 114 Y CA 1.951 60.060 58.100 0.015 0.000 1.142 114 Y CB -0.188 38.282 38.460 0.017 0.000 1.006 114 Y HN 0.348 nan 8.280 nan 0.000 0.518 115 N N -0.024 118.716 118.700 0.067 0.000 2.270 115 N HA -0.096 4.644 4.740 0.000 0.000 0.181 115 N C 1.577 177.058 175.510 -0.048 0.000 1.016 115 N CA 1.313 54.356 53.050 -0.011 0.000 0.870 115 N CB -0.157 38.362 38.487 0.053 0.000 0.979 115 N HN 0.319 nan 8.380 nan 0.000 0.431 116 K N -0.140 120.247 120.400 -0.022 0.000 2.103 116 K HA 0.063 4.383 4.320 0.000 0.000 0.204 116 K C 2.037 178.600 176.600 -0.062 0.000 1.052 116 K CA 0.994 57.264 56.287 -0.029 0.000 0.945 116 K CB -0.247 32.252 32.500 -0.002 0.000 0.722 116 K HN 0.189 nan 8.250 nan 0.000 0.443 117 G N 1.536 110.286 108.800 -0.083 0.000 2.433 117 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 117 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 117 G C 1.672 176.470 174.900 -0.170 0.000 1.186 117 G CA 1.374 46.402 45.100 -0.121 0.000 0.779 117 G HN 0.238 nan 8.290 nan 0.000 0.543 118 V N -0.694 119.063 119.914 -0.262 0.000 2.407 118 V HA 0.062 4.183 4.120 0.000 0.000 0.248 118 V C 2.951 178.959 176.094 -0.144 0.000 1.055 118 V CA 2.006 64.153 62.300 -0.255 0.000 1.049 118 V CB -1.145 30.458 31.823 -0.368 0.000 0.662 118 V HN 0.414 nan 8.190 nan 0.000 0.455 119 A N 0.390 123.143 122.820 -0.113 0.000 1.969 119 A HA -0.061 4.259 4.320 0.000 0.000 0.218 119 A C 2.145 179.693 177.584 -0.060 0.000 1.169 119 A CA 2.016 54.011 52.037 -0.071 0.000 0.635 119 A CB -0.610 18.360 19.000 -0.051 0.000 0.810 119 A HN 0.567 nan 8.150 nan 0.000 0.445 120 L N -0.188 120.995 121.223 -0.068 0.000 2.109 120 L HA 0.005 4.345 4.340 0.000 0.000 0.207 120 L C 2.144 178.977 176.870 -0.061 0.000 1.086 120 L CA 1.466 56.271 54.840 -0.059 0.000 0.760 120 L CB -0.481 41.541 42.059 -0.061 0.000 0.910 120 L HN 0.411 nan 8.230 nan 0.000 0.437 121 I N -0.803 119.721 120.570 -0.076 0.000 2.179 121 I HA -0.348 3.822 4.170 0.000 0.000 0.242 121 I C 2.515 178.602 176.117 -0.051 0.000 1.088 121 I CA 1.357 62.617 61.300 -0.067 0.000 1.357 121 I CB -0.377 37.575 38.000 -0.080 0.000 1.051 121 I HN 0.352 nan 8.210 nan 0.000 0.409 122 Q N 0.483 120.251 119.800 -0.054 0.000 2.077 122 Q HA -0.286 4.055 4.340 0.000 0.000 0.206 122 Q C 2.311 178.292 176.000 -0.032 0.000 0.989 122 Q CA 1.815 57.594 55.803 -0.040 0.000 0.853 122 Q CB -0.174 28.539 28.738 -0.042 0.000 0.907 122 Q HN 0.390 nan 8.270 nan 0.000 0.418 123 K N 0.334 120.714 120.400 -0.034 0.000 2.001 123 K HA -0.122 4.198 4.320 0.000 0.000 0.208 123 K C 1.920 178.504 176.600 -0.026 0.000 1.048 123 K CA 1.664 57.934 56.287 -0.028 0.000 0.932 123 K CB 0.087 32.571 32.500 -0.028 0.000 0.715 123 K HN 0.266 nan 8.250 nan 0.000 0.437 124 V N -1.547 118.349 119.914 -0.030 0.000 3.590 124 V HA 0.082 4.202 4.120 0.000 0.000 0.265 124 V C -0.236 175.843 176.094 -0.025 0.000 1.239 124 V CA -0.173 62.111 62.300 -0.027 0.000 1.117 124 V CB 0.065 31.870 31.823 -0.030 0.000 0.818 124 V HN 0.291 nan 8.190 nan 0.000 0.451 125 Q N 0.567 120.351 119.800 -0.026 0.000 2.443 125 Q HA -0.119 4.222 4.340 0.000 0.000 0.362 125 Q C -2.144 173.843 176.000 -0.023 0.000 1.423 125 Q CA 1.107 56.896 55.803 -0.022 0.000 1.037 125 Q CB -1.757 26.970 28.738 -0.018 0.000 1.208 125 Q HN 0.639 nan 8.270 nan 0.000 0.334 126 P HA 0.089 nan 4.420 nan 0.000 0.274 126 P C 0.401 177.689 177.300 -0.020 0.000 1.237 126 P CA -0.269 62.816 63.100 -0.024 0.000 0.793 126 P CB 0.711 32.393 31.700 -0.030 0.000 0.977 127 D N -0.754 119.636 120.400 -0.017 0.000 2.269 127 D HA 0.009 4.649 4.640 0.000 0.000 0.208 127 D C 0.577 176.873 176.300 -0.007 0.000 0.963 127 D CA 0.953 54.941 54.000 -0.020 0.000 0.864 127 D CB 0.056 40.843 40.800 -0.022 0.000 0.936 127 D HN 0.296 nan 8.370 nan 0.000 0.505 128 C N -0.036 119.268 119.300 0.007 0.000 3.303 128 C HA 0.578 5.038 4.460 0.000 0.000 0.340 128 C C -1.846 173.148 174.990 0.007 0.000 1.274 128 C CA -1.002 58.035 59.018 0.031 0.000 1.234 128 C CB 1.281 29.077 27.740 0.093 0.000 1.532 128 C HN 0.213 nan 8.230 nan 0.000 0.483 129 I N 3.539 124.112 120.570 0.006 0.000 2.503 129 I HA 0.414 4.584 4.170 0.000 0.000 0.282 129 I C -0.387 175.720 176.117 -0.016 0.000 1.059 129 I CA 0.056 61.346 61.300 -0.016 0.000 1.081 129 I CB 1.079 39.068 38.000 -0.020 0.000 1.210 129 I HN 0.845 nan 8.210 nan 0.000 0.450 130 E N 7.768 127.950 120.200 -0.030 0.000 2.129 130 E HA 0.227 4.577 4.350 0.000 0.000 0.283 130 E C -1.437 175.161 176.600 -0.003 0.000 1.080 130 E CA -0.476 55.915 56.400 -0.015 0.000 0.867 130 E CB 1.257 30.953 29.700 -0.007 0.000 1.056 130 E HN 0.641 nan 8.360 nan 0.000 0.404 131 L N 5.917 127.156 121.223 0.026 0.000 2.282 131 L HA 0.419 4.759 4.340 0.000 0.000 0.288 131 L C -1.547 175.382 176.870 0.097 0.000 1.033 131 L CA -0.570 54.302 54.840 0.053 0.000 0.807 131 L CB 0.627 42.721 42.059 0.059 0.000 1.209 131 L HN 0.510 nan 8.230 nan 0.000 0.423 132 L N 7.156 128.475 121.223 0.161 0.000 2.381 132 L HA 0.679 5.019 4.340 0.000 0.000 0.268 132 L C -2.215 174.776 176.870 0.202 0.000 0.997 132 L CA -1.441 53.522 54.840 0.205 0.000 0.818 132 L CB 2.024 44.272 42.059 0.316 0.000 1.310 132 L HN 0.473 nan 8.230 nan 0.000 0.416 133 P HA 0.170 nan 4.420 nan 0.000 0.276 133 P C 0.169 177.511 177.300 0.071 0.000 1.252 133 P CA -0.435 62.717 63.100 0.087 0.000 0.802 133 P CB 1.066 32.798 31.700 0.053 0.000 1.035 134 G N 0.484 109.319 108.800 0.058 0.000 3.448 134 G HA2 0.210 4.170 3.960 0.000 0.000 0.261 134 G HA3 0.210 4.170 3.960 0.000 0.000 0.261 134 G C 0.864 175.781 174.900 0.029 0.000 1.173 134 G CA -0.310 44.817 45.100 0.044 0.000 0.835 134 G HN 0.586 nan 8.290 nan 0.000 0.534 135 I N -2.286 118.300 120.570 0.026 0.000 3.816 135 I HA 0.516 4.686 4.170 0.000 0.000 0.334 135 I C -0.419 175.705 176.117 0.011 0.000 1.551 135 I CA -0.464 60.845 61.300 0.015 0.000 1.153 135 I CB 0.314 38.321 38.000 0.010 0.000 1.197 135 I HN -0.130 nan 8.210 nan 0.000 0.439 136 I N 1.705 122.284 120.570 0.016 0.000 2.555 136 I HA 0.378 4.548 4.170 0.000 0.000 0.275 136 I C -1.923 174.201 176.117 0.010 0.000 1.082 136 I CA -1.566 59.739 61.300 0.009 0.000 1.167 136 I CB 0.952 38.956 38.000 0.006 0.000 1.312 136 I HN -0.123 nan 8.210 nan 0.000 0.493 137 P HA -0.156 nan 4.420 nan 0.000 0.220 137 P C 1.426 178.731 177.300 0.008 0.000 1.148 137 P CA 1.099 64.204 63.100 0.009 0.000 0.803 137 P CB 0.440 32.142 31.700 0.004 0.000 0.782 138 E N -0.414 119.787 120.200 0.002 0.000 2.072 138 E HA -0.187 4.163 4.350 0.000 0.000 0.190 138 E C 2.002 178.601 176.600 -0.002 0.000 0.982 138 E CA 0.857 57.255 56.400 -0.003 0.000 0.803 138 E CB -0.254 29.439 29.700 -0.012 0.000 0.755 138 E HN 0.089 nan 8.360 nan 0.000 0.453 139 Q N -0.027 119.770 119.800 -0.006 0.000 2.291 139 Q HA -0.094 4.246 4.340 0.000 0.000 0.205 139 Q C 2.230 178.256 176.000 0.042 0.000 0.970 139 Q CA 0.705 56.504 55.803 -0.007 0.000 0.876 139 Q CB 0.114 28.839 28.738 -0.022 0.000 0.935 139 Q HN 0.271 nan 8.270 nan 0.000 0.455 140 V N 0.532 120.469 119.914 0.040 0.000 2.379 140 V HA -0.244 3.876 4.120 0.000 0.000 0.245 140 V C 2.367 178.490 176.094 0.048 0.000 1.044 140 V CA 1.789 64.118 62.300 0.049 0.000 1.036 140 V CB -0.417 31.428 31.823 0.037 0.000 0.664 140 V HN 0.341 nan 8.190 nan 0.000 0.453 141 Q N -0.214 119.606 119.800 0.034 0.000 2.167 141 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 141 Q C 2.262 178.285 176.000 0.037 0.000 0.970 141 Q CA 1.447 57.269 55.803 0.030 0.000 0.855 141 Q CB -0.025 28.725 28.738 0.019 0.000 0.911 141 Q HN 0.564 nan 8.270 nan 0.000 0.438 142 K N -0.421 120.004 120.400 0.043 0.000 2.103 142 K HA -0.138 4.182 4.320 0.000 0.000 0.207 142 K C 2.015 178.680 176.600 0.108 0.000 1.048 142 K CA 1.382 57.707 56.287 0.063 0.000 0.930 142 K CB -0.009 32.519 32.500 0.045 0.000 0.716 142 K HN 0.285 nan 8.250 nan 0.000 0.444 143 M N 0.351 120.024 119.600 0.122 0.000 2.288 143 M HA -0.086 4.394 4.480 0.000 0.000 0.266 143 M C 1.909 178.249 176.300 0.067 0.000 1.072 143 M CA 1.499 56.870 55.300 0.118 0.000 1.132 143 M CB -0.428 32.246 32.600 0.124 0.000 1.386 143 M HN 0.232 nan 8.290 nan 0.000 0.432 144 T N -1.675 112.914 114.554 0.057 0.000 3.035 144 T HA -0.091 4.259 4.350 0.000 0.000 0.268 144 T C 1.516 176.228 174.700 0.019 0.000 1.109 144 T CA 0.770 62.899 62.100 0.048 0.000 1.119 144 T CB -0.223 68.675 68.868 0.051 0.000 0.900 144 T HN 0.444 nan 8.240 nan 0.000 0.503 145 Q N -0.035 119.776 119.800 0.018 0.000 2.319 145 Q HA 0.195 4.536 4.340 0.000 0.000 0.202 145 Q C 1.880 177.881 176.000 0.001 0.000 0.896 145 Q CA 0.072 55.873 55.803 -0.004 0.000 0.942 145 Q CB 0.314 29.053 28.738 0.003 0.000 1.083 145 Q HN 0.481 nan 8.270 nan 0.000 0.510 146 K N -0.117 120.293 120.400 0.018 0.000 2.054 146 K HA 0.148 4.468 4.320 0.000 0.000 0.207 146 K C 0.828 177.427 176.600 -0.001 0.000 1.031 146 K CA 0.535 56.829 56.287 0.011 0.000 0.952 146 K CB 0.357 32.868 32.500 0.019 0.000 0.775 146 K HN 0.087 nan 8.250 nan 0.000 0.447 147 L N 0.008 121.237 121.223 0.010 0.000 2.271 147 L HA 0.250 4.590 4.340 0.000 0.000 0.265 147 L C 1.020 177.939 176.870 0.081 0.000 1.013 147 L CA -0.530 54.328 54.840 0.030 0.000 0.820 147 L CB 1.942 44.013 42.059 0.020 0.000 1.352 147 L HN 0.302 nan 8.230 nan 0.000 0.443 148 H N 0.434 119.501 119.070 -0.005 0.000 2.551 148 H HA 0.264 4.820 4.556 0.000 0.000 0.271 148 H C 0.344 175.672 175.328 -0.001 0.000 0.984 148 H CA -0.577 55.470 56.048 -0.001 0.000 1.164 148 H CB 0.530 30.290 29.762 -0.003 0.000 1.437 148 H HN 0.212 nan 8.280 nan 0.000 0.550 149 I N 3.935 124.569 120.570 0.107 0.000 2.872 149 I HA -0.064 4.107 4.170 0.000 0.000 0.287 149 I C -2.059 174.090 176.117 0.053 0.000 1.197 149 I CA -1.186 60.139 61.300 0.042 0.000 1.390 149 I CB -0.391 37.622 38.000 0.022 0.000 1.400 149 I HN 0.078 nan 8.210 nan 0.000 0.544 150 P HA -0.041 nan 4.420 nan 0.000 0.259 150 P C -0.250 177.079 177.300 0.048 0.000 1.163 150 P CA 0.229 63.357 63.100 0.046 0.000 0.760 150 P CB 0.231 31.956 31.700 0.042 0.000 0.762 151 V N 2.736 122.678 119.914 0.046 0.000 2.612 151 V HA 0.572 4.692 4.120 0.000 0.000 0.301 151 V C -0.180 175.922 176.094 0.013 0.000 1.046 151 V CA -0.586 61.733 62.300 0.031 0.000 0.946 151 V CB 1.854 33.699 31.823 0.036 0.000 1.003 151 V HN 0.212 nan 8.190 nan 0.000 0.459 152 I N 3.212 123.779 120.570 -0.006 0.000 2.418 152 I HA 0.639 4.809 4.170 0.000 0.000 0.287 152 I C 0.524 176.638 176.117 -0.006 0.000 1.008 152 I CA -0.538 60.741 61.300 -0.036 0.000 1.104 152 I CB 1.214 39.161 38.000 -0.087 0.000 1.264 152 I HN 0.955 nan 8.210 nan 0.000 0.438 153 A N 4.801 127.621 122.820 0.001 0.000 2.363 153 A HA 0.827 5.147 4.320 0.000 0.000 0.270 153 A C 0.386 177.986 177.584 0.027 0.000 1.121 153 A CA -0.119 51.931 52.037 0.022 0.000 0.800 153 A CB 0.706 19.719 19.000 0.021 0.000 1.052 153 A HN 0.928 nan 8.150 nan 0.000 0.493 154 G N -0.449 108.383 108.800 0.053 0.000 2.704 154 G HA2 0.762 4.722 3.960 0.000 0.000 0.293 154 G HA3 0.762 4.722 3.960 0.000 0.000 0.293 154 G C -0.184 174.767 174.900 0.084 0.000 1.421 154 G CA 0.193 45.334 45.100 0.069 0.000 0.870 154 G HN 2.311 nan 8.290 nan 0.000 0.492 155 G N -0.939 107.911 108.800 0.084 0.000 3.039 155 G HA2 0.263 4.224 3.960 0.000 0.000 0.686 155 G HA3 0.263 4.224 3.960 0.000 0.000 0.686 155 G C 0.481 175.412 174.900 0.050 0.000 1.066 155 G CA -0.107 45.037 45.100 0.074 0.000 0.774 155 G HN 1.933 nan 8.290 nan 0.000 0.591 156 L N -0.235 121.010 121.223 0.037 0.000 4.696 156 L HA -0.219 4.121 4.340 0.000 0.000 0.425 156 L C 1.018 177.895 176.870 0.013 0.000 1.115 156 L CA 0.744 55.594 54.840 0.017 0.000 0.996 156 L CB -1.308 40.758 42.059 0.011 0.000 2.077 156 L HN 0.675 nan 8.230 nan 0.000 0.792 157 I N 0.608 121.192 120.570 0.023 0.000 2.505 157 I HA -0.012 4.158 4.170 0.000 0.000 0.287 157 I C 1.540 177.662 176.117 0.007 0.000 1.104 157 I CA 0.798 62.110 61.300 0.020 0.000 1.387 157 I CB 0.688 38.710 38.000 0.037 0.000 1.404 157 I HN 0.119 nan 8.210 nan 0.000 0.528 158 E N 2.643 122.841 120.200 -0.003 0.000 2.290 158 E HA 0.052 4.402 4.350 0.000 0.000 0.199 158 E C 0.351 176.948 176.600 -0.006 0.000 0.912 158 E CA 0.407 56.795 56.400 -0.019 0.000 0.924 158 E CB 0.549 30.227 29.700 -0.037 0.000 0.901 158 E HN 0.748 nan 8.360 nan 0.000 0.487 159 T N -2.285 112.272 114.554 0.005 0.000 2.932 159 T HA 0.326 4.676 4.350 0.000 0.000 0.289 159 T C 0.789 175.508 174.700 0.031 0.000 1.039 159 T CA -0.718 61.394 62.100 0.020 0.000 1.024 159 T CB 1.901 70.770 68.868 0.002 0.000 1.090 159 T HN -0.278 nan 8.240 nan 0.000 0.496 160 S N 0.284 116.014 115.700 0.051 0.000 2.481 160 S HA -0.043 4.427 4.470 0.000 0.000 0.231 160 S C 1.717 176.303 174.600 -0.024 0.000 0.996 160 S CA 0.840 59.049 58.200 0.015 0.000 0.942 160 S CB -0.360 62.883 63.200 0.071 0.000 0.768 160 S HN 0.827 nan 8.310 nan 0.000 0.520 161 E N 1.233 121.433 120.200 -0.000 0.000 2.106 161 E HA -0.148 4.202 4.350 0.000 0.000 0.192 161 E C 2.169 178.760 176.600 -0.015 0.000 0.984 161 E CA 0.918 57.315 56.400 -0.006 0.000 0.806 161 E CB -0.095 29.607 29.700 0.003 0.000 0.750 161 E HN 0.523 nan 8.360 nan 0.000 0.458 162 Q N 0.149 119.942 119.800 -0.011 0.000 2.167 162 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 162 Q C 2.269 178.258 176.000 -0.019 0.000 0.970 162 Q CA 1.005 56.802 55.803 -0.010 0.000 0.855 162 Q CB 0.169 28.906 28.738 -0.002 0.000 0.911 162 Q HN 0.141 nan 8.270 nan 0.000 0.438 163 V N 1.289 121.182 119.914 -0.036 0.000 2.307 163 V HA -0.259 3.861 4.120 0.000 0.000 0.245 163 V C 1.553 177.598 176.094 -0.082 0.000 1.045 163 V CA 1.929 64.192 62.300 -0.063 0.000 1.024 163 V CB -0.561 31.197 31.823 -0.109 0.000 0.651 163 V HN 0.365 nan 8.190 nan 0.000 0.449 164 N N -0.026 118.615 118.700 -0.099 0.000 2.142 164 N HA -0.161 4.579 4.740 0.000 0.000 0.186 164 N C 1.925 177.414 175.510 -0.034 0.000 1.023 164 N CA 1.249 54.251 53.050 -0.079 0.000 0.852 164 N CB -0.328 38.120 38.487 -0.065 0.000 0.998 164 N HN 0.553 nan 8.380 nan 0.000 0.424 165 Q N -0.228 119.558 119.800 -0.023 0.000 2.084 165 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 165 Q C 1.839 177.835 176.000 -0.006 0.000 0.978 165 Q CA 1.046 56.843 55.803 -0.010 0.000 0.844 165 Q CB -0.135 28.599 28.738 -0.006 0.000 0.898 165 Q HN 0.165 nan 8.270 nan 0.000 0.426 166 V N 0.238 120.147 119.914 -0.008 0.000 2.951 166 V HA -0.111 4.010 4.120 0.000 0.000 0.255 166 V C 1.765 177.860 176.094 0.001 0.000 1.088 166 V CA 0.854 63.154 62.300 -0.000 0.000 1.109 166 V CB -0.046 31.779 31.823 0.003 0.000 0.724 166 V HN 0.335 nan 8.190 nan 0.000 0.471 167 I N 0.069 120.634 120.570 -0.008 0.000 2.406 167 I HA -0.082 4.088 4.170 0.000 0.000 0.249 167 I C 2.489 178.611 176.117 0.008 0.000 1.122 167 I CA 1.215 62.514 61.300 -0.002 0.000 1.431 167 I CB -0.329 37.663 38.000 -0.013 0.000 1.087 167 I HN 0.334 nan 8.210 nan 0.000 0.424 168 A N -0.409 122.414 122.820 0.005 0.000 2.121 168 A HA -0.110 4.210 4.320 0.000 0.000 0.218 168 A C 2.234 179.826 177.584 0.013 0.000 1.154 168 A CA 1.411 53.454 52.037 0.011 0.000 0.679 168 A CB -0.380 18.625 19.000 0.008 0.000 0.795 168 A HN 0.358 nan 8.150 nan 0.000 0.458 169 S N -1.703 114.004 115.700 0.012 0.000 2.593 169 S HA 0.359 4.829 4.470 0.000 0.000 0.217 169 S C 1.320 175.934 174.600 0.022 0.000 0.966 169 S CA 0.779 58.988 58.200 0.015 0.000 0.914 169 S CB 0.231 63.439 63.200 0.013 0.000 0.776 169 S HN 1.426 nan 8.310 nan 0.000 0.523 170 G N 0.675 109.490 108.800 0.025 0.000 2.227 170 G HA2 -0.045 3.915 3.960 0.000 0.000 0.168 170 G HA3 -0.045 3.915 3.960 0.000 0.000 0.168 170 G C 0.058 174.980 174.900 0.037 0.000 1.006 170 G CA -0.329 44.791 45.100 0.035 0.000 0.684 170 G HN 0.698 nan 8.290 nan 0.000 0.489 171 A N 0.329 123.166 122.820 0.028 0.000 2.366 171 A HA 0.763 5.084 4.320 0.000 0.000 0.272 171 A C 1.327 178.925 177.584 0.024 0.000 1.135 171 A CA 0.261 52.312 52.037 0.023 0.000 0.804 171 A CB 0.541 19.547 19.000 0.011 0.000 1.064 171 A HN 1.057 nan 8.150 nan 0.000 0.499 172 I N 1.686 122.276 120.570 0.033 0.000 2.353 172 I HA 0.166 4.336 4.170 0.000 0.000 0.248 172 I C 0.977 177.110 176.117 0.026 0.000 1.119 172 I CA 1.588 62.918 61.300 0.051 0.000 1.417 172 I CB 0.047 38.105 38.000 0.098 0.000 1.078 172 I HN 0.691 nan 8.210 nan 0.000 0.421 173 A N -0.446 122.356 122.820 -0.030 0.000 2.524 173 A HA 0.736 5.056 4.320 0.000 0.000 0.286 173 A C -1.343 176.197 177.584 -0.074 0.000 1.203 173 A CA -0.455 51.533 52.037 -0.082 0.000 0.736 173 A CB 1.704 20.563 19.000 -0.235 0.000 1.322 173 A HN -0.090 nan 8.150 nan 0.000 0.424 174 V N 1.111 120.987 119.914 -0.062 0.000 2.577 174 V HA 0.571 4.692 4.120 0.000 0.000 0.303 174 V C -0.211 175.876 176.094 -0.011 0.000 1.042 174 V CA -0.272 62.014 62.300 -0.022 0.000 0.872 174 V CB 1.953 33.780 31.823 0.007 0.000 0.998 174 V HN 1.092 nan 8.190 nan 0.000 0.423 175 T N 0.720 115.277 114.554 0.005 0.000 2.829 175 T HA 0.727 5.077 4.350 0.000 0.000 0.282 175 T C -0.239 174.530 174.700 0.114 0.000 0.990 175 T CA -0.627 61.502 62.100 0.047 0.000 1.028 175 T CB 1.752 70.640 68.868 0.033 0.000 0.951 175 T HN 0.704 nan 8.240 nan 0.000 0.460 176 T N 0.059 114.733 114.554 0.201 0.000 2.889 176 T HA 0.503 4.853 4.350 0.000 0.000 0.315 176 T C 0.494 175.443 174.700 0.416 0.000 1.291 176 T CA -0.228 62.020 62.100 0.247 0.000 1.028 176 T CB 1.609 70.599 68.868 0.204 0.000 1.235 176 T HN 0.786 nan 8.240 nan 0.000 0.491 177 S N 2.641 118.532 115.700 0.318 0.000 2.568 177 S HA 0.231 4.701 4.470 0.000 0.000 0.232 177 S C 0.445 175.035 174.600 -0.016 0.000 0.975 177 S CA -0.497 57.952 58.200 0.415 0.000 0.949 177 S CB -0.332 63.148 63.200 0.468 0.000 0.829 177 S HN 0.683 nan 8.310 nan 0.000 0.479 178 N N 1.617 120.222 118.700 -0.157 0.000 2.475 178 N HA 0.124 4.864 4.740 0.000 0.000 0.267 178 N C 0.567 175.492 175.510 -0.975 0.000 1.169 178 N CA 0.060 52.881 53.050 -0.381 0.000 0.947 178 N CB 0.935 39.316 38.487 -0.176 0.000 1.061 178 N HN 0.270 nan 8.380 nan 0.000 0.466 179 K N 2.219 122.087 120.400 -0.887 0.000 2.228 179 K HA -0.095 4.225 4.320 0.000 0.000 0.202 179 K C 1.934 178.216 176.600 -0.529 0.000 1.051 179 K CA 0.562 56.205 56.287 -1.073 0.000 0.960 179 K CB -0.097 32.078 32.500 -0.542 0.000 0.743 179 K HN 0.558 nan 8.250 nan 0.000 0.458 180 H N 0.741 119.593 119.070 -0.364 0.000 2.270 180 H HA -0.101 4.455 4.556 0.000 0.000 0.299 180 H C 0.366 175.645 175.328 -0.082 0.000 1.077 180 H CA 1.439 57.391 56.048 -0.161 0.000 1.294 180 H CB 0.083 29.778 29.762 -0.112 0.000 1.371 180 H HN 0.035 nan 8.280 nan 0.000 0.491 181 L N -0.453 120.717 121.223 -0.088 0.000 2.672 181 L HA 0.112 4.452 4.340 0.000 0.000 0.238 181 L C 0.254 177.241 176.870 0.194 0.000 1.392 181 L CA -0.088 54.754 54.840 0.003 0.000 1.238 181 L CB -0.565 41.567 42.059 0.122 0.000 1.548 181 L HN 0.224 nan 8.230 nan 0.000 0.423 182 W N -0.044 121.236 121.300 -0.032 0.000 2.968 182 W HA 0.241 4.901 4.660 0.000 0.000 0.253 182 W C 1.446 177.954 176.519 -0.017 0.000 1.150 182 W CA -0.014 57.329 57.345 -0.003 0.000 1.463 182 W CB 0.250 29.715 29.460 0.009 0.000 0.906 182 W HN 0.397 nan 8.180 nan 0.000 0.650 183 E N -0.838 119.462 120.200 0.166 0.000 2.498 183 E HA 0.186 4.536 4.350 0.000 0.000 0.203 183 E C 2.105 178.709 176.600 0.006 0.000 1.013 183 E CA 0.583 57.023 56.400 0.068 0.000 0.927 183 E CB -0.209 29.518 29.700 0.045 0.000 1.012 183 E HN 0.052 nan 8.360 nan 0.000 0.482 184 G N 0.301 109.088 108.800 -0.021 0.000 2.454 184 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 184 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 184 G C 0.653 175.587 174.900 0.056 0.000 1.217 184 G CA 0.514 45.592 45.100 -0.038 0.000 0.799 184 G HN 0.247 nan 8.290 nan 0.000 0.538 185 H N 0.000 119.084 119.070 0.023 0.000 2.539 185 H HA 0.000 4.556 4.556 0.000 0.000 0.296 185 H CA 0.000 56.070 56.048 0.036 0.000 1.023 185 H CB 0.000 29.790 29.762 0.046 0.000 1.292 185 H HN 0.000 nan 8.280 nan 0.000 0.496