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 3kru_1_B DATA FIRST_RESID 2 DATA SEQUENCE SILHMPLKIK DITIKNRIMM SPMCMYSAST DGMPNDWHIV HYATRAIGGV DATA SEQUENCE GLIMQEATAV ESRGRITDHD LGIWNDEQVK ELKKIVDICK ANGAVMGIQL DATA SEQUENCE AHAGRKCNIS YEDVVGPSPI KAGDRYKLPR ELSVEEIKSI VKAFGEAAKR DATA SEQUENCE ANLAGYDVVE IHAAHGYLIH EFLSPLSNKR KDEYGNSIEN RARFLIEVID DATA SEQUENCE EVRKNWPENK PIFVRVSADD YMEGGINIDM MVEYINMIKD KVDLIDVSSG DATA SEQUENCE GLLNVDINLY PGYQVKYAET IKKRCNIKTS AVGLITTQEL AEEILSNERA DATA SEQUENCE DLVALGRELL RNPYWVLHTY TSKEDWPKQY ERAFK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.550 174.600 -0.084 0.000 1.055 2 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 2 S CB 0.000 62.957 63.200 -0.405 0.000 0.593 3 I N 4.036 124.577 120.570 -0.048 0.000 2.423 3 I HA -0.086 4.083 4.170 -0.000 0.000 0.254 3 I C 1.751 177.857 176.117 -0.020 0.000 1.151 3 I CA 1.331 62.626 61.300 -0.009 0.000 1.421 3 I CB -0.113 37.891 38.000 0.006 0.000 1.079 3 I HN 0.776 nan 8.210 nan 0.000 0.431 4 L N -0.016 121.146 121.223 -0.102 0.000 2.129 4 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 4 L C 1.735 178.618 176.870 0.021 0.000 1.087 4 L CA 1.581 56.377 54.840 -0.073 0.000 0.757 4 L CB -0.800 41.166 42.059 -0.155 0.000 0.896 4 L HN 0.415 nan 8.230 nan 0.000 0.434 5 H N -2.110 117.033 119.070 0.122 0.000 2.526 5 H HA 0.159 4.714 4.556 -0.000 0.000 0.274 5 H C 0.372 175.757 175.328 0.095 0.000 0.999 5 H CA -0.721 55.408 56.048 0.135 0.000 1.157 5 H CB 0.292 30.149 29.762 0.158 0.000 1.407 5 H HN 0.114 nan 8.280 nan 0.000 0.568 6 M N 2.017 121.712 119.600 0.159 0.000 2.185 6 M HA 0.194 4.674 4.480 -0.000 0.000 0.357 6 M C -2.334 174.024 176.300 0.096 0.000 1.260 6 M CA -2.905 52.460 55.300 0.109 0.000 1.124 6 M CB 0.666 33.310 32.600 0.074 0.000 1.600 6 M HN -0.044 nan 8.290 nan 0.000 0.467 7 P HA 0.266 nan 4.420 nan 0.000 0.272 7 P C -0.965 176.372 177.300 0.062 0.000 1.240 7 P CA -0.497 62.645 63.100 0.070 0.000 0.791 7 P CB 0.560 32.292 31.700 0.054 0.000 0.978 8 L N 1.281 122.543 121.223 0.064 0.000 2.404 8 L HA 0.440 4.779 4.340 -0.000 0.000 0.272 8 L C -0.507 176.403 176.870 0.066 0.000 0.980 8 L CA -0.512 54.365 54.840 0.062 0.000 0.836 8 L CB 1.213 43.313 42.059 0.067 0.000 1.238 8 L HN 0.135 nan 8.230 nan 0.000 0.408 9 K N 5.965 126.398 120.400 0.055 0.000 2.211 9 K HA 0.613 4.933 4.320 -0.000 0.000 0.275 9 K C -1.300 175.340 176.600 0.066 0.000 1.024 9 K CA -0.445 55.876 56.287 0.055 0.000 0.887 9 K CB 0.723 33.247 32.500 0.039 0.000 1.084 9 K HN 0.696 nan 8.250 nan 0.000 0.463 10 I N 5.983 126.605 120.570 0.085 0.000 2.410 10 I HA 0.182 4.352 4.170 -0.000 0.000 0.286 10 I C 0.122 176.293 176.117 0.090 0.000 1.009 10 I CA -0.732 60.631 61.300 0.105 0.000 1.111 10 I CB 1.598 39.706 38.000 0.180 0.000 1.262 10 I HN 0.861 nan 8.210 nan 0.000 0.443 11 K N 3.029 123.471 120.400 0.069 0.000 1.779 11 K HA -0.261 4.058 4.320 -0.000 0.000 0.128 11 K C -0.040 176.578 176.600 0.030 0.000 1.288 11 K CA 1.689 58.005 56.287 0.048 0.000 0.398 11 K CB -0.604 31.930 32.500 0.057 0.000 0.609 11 K HN 0.622 nan 8.250 nan 0.000 0.874 12 D N 0.551 120.959 120.400 0.013 0.000 2.339 12 D HA 0.179 4.818 4.640 -0.000 0.000 0.217 12 D C -0.154 176.148 176.300 0.004 0.000 1.050 12 D CA 0.418 54.417 54.000 -0.001 0.000 0.856 12 D CB 0.109 40.895 40.800 -0.025 0.000 0.922 12 D HN 0.148 nan 8.370 nan 0.000 0.518 13 I N 1.145 121.729 120.570 0.024 0.000 2.321 13 I HA 0.173 4.342 4.170 -0.000 0.000 0.291 13 I C 0.294 176.437 176.117 0.043 0.000 0.998 13 I CA -0.141 61.177 61.300 0.030 0.000 1.227 13 I CB 1.277 39.303 38.000 0.043 0.000 1.368 13 I HN -0.321 nan 8.210 nan 0.000 0.466 14 T N 7.531 122.106 114.554 0.033 0.000 2.756 14 T HA 0.558 4.908 4.350 -0.000 0.000 0.290 14 T C 0.331 175.059 174.700 0.047 0.000 0.985 14 T CA -0.310 61.814 62.100 0.040 0.000 0.955 14 T CB 0.818 69.703 68.868 0.028 0.000 0.930 14 T HN 0.242 nan 8.240 nan 0.000 0.451 15 I N 4.148 124.757 120.570 0.065 0.000 2.342 15 I HA 0.234 4.403 4.170 -0.000 0.000 0.291 15 I C 1.680 177.839 176.117 0.070 0.000 1.010 15 I CA -0.586 60.757 61.300 0.073 0.000 1.308 15 I CB 1.315 39.375 38.000 0.099 0.000 1.400 15 I HN 0.686 nan 8.210 nan 0.000 0.488 16 K N 4.363 124.804 120.400 0.067 0.000 2.365 16 K HA -0.019 4.301 4.320 -0.000 0.000 0.199 16 K C 0.024 176.688 176.600 0.107 0.000 1.045 16 K CA 0.715 57.045 56.287 0.071 0.000 0.962 16 K CB -0.121 32.413 32.500 0.056 0.000 0.759 16 K HN 0.802 nan 8.250 nan 0.000 0.469 17 N N -1.056 117.718 118.700 0.122 0.000 3.243 17 N HA 0.216 4.956 4.740 -0.000 0.000 0.280 17 N C -0.566 175.017 175.510 0.122 0.000 1.545 17 N CA -1.123 52.020 53.050 0.156 0.000 0.854 17 N CB 0.723 39.350 38.487 0.233 0.000 1.612 17 N HN -0.245 nan 8.380 nan 0.000 0.577 18 R N -0.286 120.285 120.500 0.117 0.000 2.426 18 R HA 0.365 4.705 4.340 -0.000 0.000 0.263 18 R C -0.313 176.026 176.300 0.066 0.000 0.961 18 R CA -0.203 55.946 56.100 0.081 0.000 1.086 18 R CB -0.639 29.699 30.300 0.063 0.000 1.186 18 R HN 0.575 nan 8.270 nan 0.000 0.537 19 I N 1.492 122.108 120.570 0.078 0.000 2.321 19 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 19 I C 0.169 176.302 176.117 0.026 0.000 0.998 19 I CA -0.824 60.492 61.300 0.027 0.000 1.227 19 I CB 1.192 39.215 38.000 0.038 0.000 1.368 19 I HN -0.071 nan 8.210 nan 0.000 0.466 20 M N 7.352 126.955 119.600 0.006 0.000 2.268 20 M HA 0.434 4.913 4.480 -0.000 0.000 0.344 20 M C -0.482 175.818 176.300 -0.001 0.000 1.106 20 M CA -0.569 54.751 55.300 0.032 0.000 1.010 20 M CB 1.829 34.471 32.600 0.070 0.000 1.649 20 M HN 0.599 nan 8.290 nan 0.000 0.443 21 M N 4.303 123.917 119.600 0.023 0.000 2.194 21 M HA 0.169 4.649 4.480 -0.000 0.000 0.347 21 M C -0.367 175.969 176.300 0.060 0.000 1.439 21 M CA 0.176 55.494 55.300 0.030 0.000 1.131 21 M CB 0.739 33.377 32.600 0.064 0.000 1.733 21 M HN 0.823 nan 8.290 nan 0.000 0.467 22 S N 6.779 122.506 115.700 0.046 0.000 2.560 22 S HA 0.279 4.749 4.470 -0.000 0.000 0.284 22 S C -2.266 172.395 174.600 0.102 0.000 1.327 22 S CA -1.111 57.126 58.200 0.062 0.000 1.055 22 S CB 0.397 63.630 63.200 0.055 0.000 0.868 22 S HN 0.540 nan 8.310 nan 0.000 0.506 23 P HA 0.161 nan 4.420 nan 0.000 0.271 23 P C -1.076 176.308 177.300 0.139 0.000 1.226 23 P CA 0.273 63.436 63.100 0.105 0.000 0.765 23 P CB 0.170 31.880 31.700 0.017 0.000 0.835 24 M N 2.929 122.639 119.600 0.183 0.000 2.124 24 M HA 0.218 4.698 4.480 -0.000 0.000 0.280 24 M C -0.442 175.911 176.300 0.088 0.000 0.954 24 M CA -0.558 54.833 55.300 0.152 0.000 0.958 24 M CB 1.757 34.457 32.600 0.167 0.000 1.611 24 M HN 0.224 nan 8.290 nan 0.000 0.449 25 C N 3.856 123.135 119.300 -0.035 0.000 2.611 25 C HA 0.074 4.534 4.460 -0.000 0.000 0.416 25 C C 1.710 176.412 174.990 -0.479 0.000 1.366 25 C CA 0.101 58.916 59.018 -0.338 0.000 1.761 25 C CB 0.038 27.359 27.740 -0.699 0.000 2.619 25 C HN 0.848 nan 8.230 nan 0.000 0.606 26 M N 1.798 121.152 119.600 -0.410 0.000 2.308 26 M HA 0.132 4.612 4.480 -0.000 0.000 0.269 26 M C 0.256 176.406 176.300 -0.250 0.000 1.040 26 M CA 0.209 55.326 55.300 -0.304 0.000 1.024 26 M CB -0.430 32.041 32.600 -0.215 0.000 1.465 26 M HN 0.833 nan 8.290 nan 0.000 0.517 27 Y N -0.295 120.005 120.300 0.001 0.000 3.225 27 Y HA -0.266 4.284 4.550 -0.000 0.000 0.211 27 Y C 0.985 176.843 175.900 -0.070 0.000 1.223 27 Y CA 0.667 58.778 58.100 0.018 0.000 1.284 27 Y CB -3.040 35.409 38.460 -0.018 0.000 1.367 27 Y HN 0.175 nan 8.280 nan 0.000 0.566 28 S N -2.214 113.504 115.700 0.030 0.000 2.733 28 S HA 0.607 5.077 4.470 -0.000 0.000 0.247 28 S C 1.084 175.809 174.600 0.208 0.000 1.043 28 S CA 0.016 58.145 58.200 -0.118 0.000 1.066 28 S CB 0.441 63.278 63.200 -0.606 0.000 1.045 28 S HN 0.595 nan 8.310 nan 0.000 0.586 29 A N 2.291 125.335 122.820 0.373 0.000 2.272 29 A HA 0.708 5.027 4.320 -0.000 0.000 0.275 29 A C 0.772 178.544 177.584 0.313 0.000 1.096 29 A CA -0.358 51.876 52.037 0.328 0.000 0.822 29 A CB 0.178 19.277 19.000 0.165 0.000 1.088 29 A HN 0.438 nan 8.150 nan 0.000 0.495 30 S N -0.604 115.227 115.700 0.219 0.000 2.608 30 S HA 0.212 4.681 4.470 -0.000 0.000 0.261 30 S C 1.158 175.851 174.600 0.155 0.000 1.314 30 S CA 0.349 58.670 58.200 0.201 0.000 0.992 30 S CB 0.279 63.552 63.200 0.123 0.000 0.935 30 S HN 1.348 nan 8.310 nan 0.000 0.564 31 T N -2.394 112.225 114.554 0.107 0.000 3.113 31 T HA 0.023 4.373 4.350 -0.000 0.000 0.263 31 T C 0.420 175.216 174.700 0.160 0.000 1.143 31 T CA 0.802 62.940 62.100 0.064 0.000 1.090 31 T CB -0.479 68.414 68.868 0.042 0.000 0.922 31 T HN 0.599 nan 8.240 nan 0.000 0.521 32 D N 1.174 121.659 120.400 0.141 0.000 2.328 32 D HA 0.252 4.891 4.640 -0.000 0.000 0.221 32 D C 1.639 177.951 176.300 0.020 0.000 1.072 32 D CA 0.592 54.683 54.000 0.151 0.000 0.850 32 D CB -0.066 40.774 40.800 0.067 0.000 0.922 32 D HN 0.594 nan 8.370 nan 0.000 0.516 33 G N 1.091 109.931 108.800 0.066 0.000 2.143 33 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.248 33 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.248 33 G C 0.383 175.188 174.900 -0.159 0.000 0.991 33 G CA -0.021 45.037 45.100 -0.070 0.000 0.689 33 G HN 0.138 nan 8.290 nan 0.000 0.522 34 M N 1.292 120.839 119.600 -0.088 0.000 2.216 34 M HA 0.341 4.821 4.480 -0.000 0.000 0.356 34 M C -1.695 174.567 176.300 -0.063 0.000 1.205 34 M CA -2.410 52.837 55.300 -0.089 0.000 1.122 34 M CB 0.636 33.211 32.600 -0.042 0.000 1.571 34 M HN 0.045 nan 8.290 nan 0.000 0.464 35 P HA 0.257 nan 4.420 nan 0.000 0.274 35 P C -1.228 176.155 177.300 0.138 0.000 1.256 35 P CA -0.252 62.752 63.100 -0.160 0.000 0.795 35 P CB 0.640 32.252 31.700 -0.147 0.000 1.038 36 N N -1.521 117.431 118.700 0.420 0.000 3.278 36 N HA 0.202 4.942 4.740 -0.000 0.000 0.307 36 N C 0.145 175.847 175.510 0.320 0.000 1.551 36 N CA -0.614 52.620 53.050 0.307 0.000 0.794 36 N CB -0.481 38.165 38.487 0.265 0.000 1.770 36 N HN 0.016 nan 8.380 nan 0.000 0.612 37 D N -1.149 119.380 120.400 0.215 0.000 2.263 37 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 37 D C 0.941 177.325 176.300 0.140 0.000 0.971 37 D CA 0.736 54.827 54.000 0.152 0.000 0.867 37 D CB -0.232 40.630 40.800 0.104 0.000 0.929 37 D HN 0.533 nan 8.370 nan 0.000 0.492 38 W N 1.040 122.357 121.300 0.029 0.000 2.355 38 W HA -0.211 4.448 4.660 -0.000 0.000 0.309 38 W C 2.185 178.656 176.519 -0.080 0.000 1.206 38 W CA 1.747 59.048 57.345 -0.073 0.000 1.284 38 W CB -0.339 29.006 29.460 -0.192 0.000 1.145 38 W HN 0.147 nan 8.180 nan 0.000 0.502 39 H N -0.764 118.507 119.070 0.336 0.000 2.353 39 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 39 H C 2.134 177.571 175.328 0.182 0.000 1.090 39 H CA 2.326 58.541 56.048 0.279 0.000 1.327 39 H CB -0.598 29.398 29.762 0.390 0.000 1.383 39 H HN 0.149 nan 8.280 nan 0.000 0.508 40 I N -0.284 120.439 120.570 0.254 0.000 2.226 40 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 40 I C 2.028 178.175 176.117 0.051 0.000 1.100 40 I CA 0.852 62.253 61.300 0.169 0.000 1.374 40 I CB -0.200 37.870 38.000 0.117 0.000 1.057 40 I HN 0.107 nan 8.210 nan 0.000 0.413 41 V N 0.440 120.312 119.914 -0.069 0.000 2.358 41 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 41 V C 2.512 178.464 176.094 -0.237 0.000 1.047 41 V CA 2.306 64.515 62.300 -0.152 0.000 1.035 41 V CB -0.914 30.778 31.823 -0.218 0.000 0.658 41 V HN 0.504 nan 8.190 nan 0.000 0.452 42 H N -0.533 118.204 119.070 -0.554 0.000 2.319 42 H HA -0.230 4.326 4.556 -0.000 0.000 0.299 42 H C 2.096 177.191 175.328 -0.389 0.000 1.092 42 H CA 2.457 58.104 56.048 -0.669 0.000 1.302 42 H CB -0.324 28.785 29.762 -1.088 0.000 1.373 42 H HN 0.468 nan 8.280 nan 0.000 0.497 43 Y N -0.106 120.086 120.300 -0.180 0.000 2.220 43 Y HA 0.055 4.605 4.550 -0.000 0.000 0.291 43 Y C 2.853 178.685 175.900 -0.113 0.000 1.129 43 Y CA 0.975 58.981 58.100 -0.158 0.000 1.161 43 Y CB -0.898 37.567 38.460 0.010 0.000 0.997 43 Y HN 0.406 nan 8.280 nan 0.000 0.522 44 A N -0.414 122.446 122.820 0.065 0.000 1.940 44 A HA -0.213 4.106 4.320 -0.000 0.000 0.219 44 A C 2.282 179.876 177.584 0.016 0.000 1.176 44 A CA 2.302 54.358 52.037 0.032 0.000 0.631 44 A CB -1.276 17.737 19.000 0.022 0.000 0.814 44 A HN 0.429 nan 8.150 nan 0.000 0.446 45 T N -0.390 114.156 114.554 -0.012 0.000 2.720 45 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 45 T C 2.053 176.812 174.700 0.099 0.000 1.037 45 T CA 1.937 64.074 62.100 0.062 0.000 1.144 45 T CB -0.214 68.645 68.868 -0.015 0.000 0.864 45 T HN 0.482 nan 8.240 nan 0.000 0.444 46 R N 0.983 121.485 120.500 0.002 0.000 2.153 46 R HA 0.300 4.639 4.340 -0.000 0.000 0.218 46 R C 2.515 178.821 176.300 0.010 0.000 1.072 46 R CA 0.889 57.000 56.100 0.018 0.000 0.990 46 R CB -0.655 29.628 30.300 -0.029 0.000 0.889 46 R HN 0.385 nan 8.270 nan 0.000 0.452 47 A N 0.760 123.584 122.820 0.008 0.000 1.873 47 A HA -0.117 4.202 4.320 -0.000 0.000 0.215 47 A C 2.073 179.627 177.584 -0.050 0.000 1.186 47 A CA 1.310 53.341 52.037 -0.009 0.000 0.616 47 A CB -0.518 18.480 19.000 -0.002 0.000 0.823 47 A HN 0.206 nan 8.150 nan 0.000 0.442 48 I N -0.014 120.521 120.570 -0.058 0.000 2.361 48 I HA -0.168 4.001 4.170 -0.000 0.000 0.251 48 I C 2.388 178.315 176.117 -0.317 0.000 1.133 48 I CA 1.054 62.271 61.300 -0.138 0.000 1.413 48 I CB -0.355 37.603 38.000 -0.070 0.000 1.073 48 I HN 0.382 nan 8.210 nan 0.000 0.424 49 G N -0.202 108.431 108.800 -0.280 0.000 2.776 49 G HA2 0.182 4.142 3.960 -0.000 0.000 0.209 49 G HA3 0.182 4.142 3.960 -0.000 0.000 0.209 49 G C 1.340 176.090 174.900 -0.250 0.000 1.145 49 G CA 0.545 45.419 45.100 -0.377 0.000 0.791 49 G HN 0.585 nan 8.290 nan 0.000 0.530 50 G N -1.399 107.311 108.800 -0.150 0.000 2.157 50 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.239 50 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.239 50 G C 0.333 175.236 174.900 0.005 0.000 0.982 50 G CA -0.015 45.047 45.100 -0.064 0.000 0.650 50 G HN 0.648 nan 8.290 nan 0.000 0.527 51 V N 1.101 121.019 119.914 0.006 0.000 2.599 51 V HA 0.397 4.516 4.120 -0.000 0.000 0.300 51 V C 2.029 178.152 176.094 0.047 0.000 1.034 51 V CA 1.342 63.663 62.300 0.035 0.000 1.115 51 V CB 1.069 32.907 31.823 0.026 0.000 0.934 51 V HN 0.566 nan 8.190 nan 0.000 0.485 52 G N 4.441 113.281 108.800 0.067 0.000 2.394 52 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.214 52 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.214 52 G C 0.260 175.196 174.900 0.060 0.000 1.176 52 G CA 0.457 45.601 45.100 0.072 0.000 0.786 52 G HN 0.480 nan 8.290 nan 0.000 0.533 53 L N 0.659 121.919 121.223 0.063 0.000 2.372 53 L HA 0.565 4.905 4.340 -0.000 0.000 0.274 53 L C -0.985 175.915 176.870 0.050 0.000 0.988 53 L CA -1.052 53.824 54.840 0.059 0.000 0.833 53 L CB 1.663 43.779 42.059 0.095 0.000 1.236 53 L HN 0.035 nan 8.230 nan 0.000 0.410 54 I N 5.588 126.179 120.570 0.036 0.000 2.297 54 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 54 I C -0.131 175.993 176.117 0.013 0.000 1.033 54 I CA -0.366 60.961 61.300 0.044 0.000 1.253 54 I CB 1.350 39.380 38.000 0.050 0.000 1.396 54 I HN 0.640 nan 8.210 nan 0.000 0.476 55 M N 7.232 126.851 119.600 0.032 0.000 2.077 55 M HA 0.192 4.672 4.480 -0.000 0.000 0.348 55 M C 0.016 176.311 176.300 -0.008 0.000 1.252 55 M CA -0.001 55.295 55.300 -0.006 0.000 1.096 55 M CB 0.577 33.185 32.600 0.015 0.000 1.568 55 M HN 0.481 nan 8.290 nan 0.000 0.456 56 Q N 3.856 123.577 119.800 -0.131 0.000 2.349 56 Q HA 0.028 4.367 4.340 -0.000 0.000 0.287 56 Q C -0.231 175.766 176.000 -0.005 0.000 1.044 56 Q CA 0.079 55.762 55.803 -0.201 0.000 0.918 56 Q CB 0.610 29.182 28.738 -0.277 0.000 1.242 56 Q HN 0.753 nan 8.270 nan 0.000 0.405 57 E N 1.770 122.072 120.200 0.170 0.000 2.485 57 E HA 0.025 4.375 4.350 -0.000 0.000 0.266 57 E C -0.595 176.030 176.600 0.040 0.000 1.090 57 E CA 0.102 56.587 56.400 0.141 0.000 0.987 57 E CB 0.215 30.034 29.700 0.199 0.000 0.974 57 E HN 0.653 nan 8.360 nan 0.000 0.455 58 A N 2.772 125.616 122.820 0.041 0.000 2.572 58 A HA 0.041 4.361 4.320 -0.000 0.000 0.256 58 A C -0.149 177.430 177.584 -0.008 0.000 1.041 58 A CA 0.496 52.555 52.037 0.036 0.000 0.790 58 A CB -0.434 18.610 19.000 0.072 0.000 0.947 58 A HN 0.523 nan 8.150 nan 0.000 0.518 59 T N 2.922 117.453 114.554 -0.038 0.000 2.791 59 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 59 T C 0.302 174.972 174.700 -0.051 0.000 0.999 59 T CA 0.336 62.403 62.100 -0.055 0.000 0.952 59 T CB 1.309 70.108 68.868 -0.115 0.000 0.938 59 T HN 1.064 nan 8.240 nan 0.000 0.444 60 A N 2.627 125.451 122.820 0.008 0.000 2.450 60 A HA 0.407 4.727 4.320 -0.000 0.000 0.255 60 A C 1.578 179.178 177.584 0.026 0.000 1.096 60 A CA -0.538 51.490 52.037 -0.015 0.000 0.778 60 A CB 0.067 19.079 19.000 0.021 0.000 1.031 60 A HN 0.996 nan 8.150 nan 0.000 0.494 61 V N -0.337 119.476 119.914 -0.169 0.000 3.306 61 V HA 0.199 4.319 4.120 -0.000 0.000 0.264 61 V C 0.364 176.428 176.094 -0.051 0.000 1.149 61 V CA 1.069 63.257 62.300 -0.186 0.000 1.143 61 V CB -1.130 30.332 31.823 -0.602 0.000 0.767 61 V HN 0.770 nan 8.190 nan 0.000 0.476 62 E N 0.066 120.177 120.200 -0.148 0.000 2.390 62 E HA 0.367 4.717 4.350 -0.000 0.000 0.277 62 E C 0.532 176.715 176.600 -0.695 0.000 0.939 62 E CA 0.230 56.445 56.400 -0.309 0.000 0.769 62 E CB 2.088 31.654 29.700 -0.224 0.000 1.251 62 E HN 0.185 nan 8.360 nan 0.000 0.450 63 S N 1.562 116.495 115.700 -1.279 0.000 2.399 63 S HA -0.227 4.243 4.470 -0.000 0.000 0.231 63 S C 1.706 175.906 174.600 -0.666 0.000 1.022 63 S CA 1.275 58.644 58.200 -1.385 0.000 0.983 63 S CB -0.331 62.045 63.200 -1.372 0.000 0.803 63 S HN 0.639 nan 8.310 nan 0.000 0.480 64 R N 1.106 121.311 120.500 -0.492 0.000 2.307 64 R HA 0.194 4.534 4.340 -0.000 0.000 0.199 64 R C 1.832 177.890 176.300 -0.405 0.000 1.000 64 R CA 0.919 56.823 56.100 -0.326 0.000 1.023 64 R CB -0.739 29.456 30.300 -0.174 0.000 0.908 64 R HN 0.439 nan 8.270 nan 0.000 0.473 65 G N 0.922 109.304 108.800 -0.697 0.000 3.088 65 G HA2 0.063 4.022 3.960 -0.000 0.000 0.217 65 G HA3 0.063 4.022 3.960 -0.000 0.000 0.217 65 G C 0.133 174.739 174.900 -0.489 0.000 1.159 65 G CA -0.600 43.857 45.100 -1.071 0.000 0.760 65 G HN 0.131 nan 8.290 nan 0.000 0.550 66 R N -0.356 119.941 120.500 -0.339 0.000 2.694 66 R HA 0.321 4.660 4.340 -0.000 0.000 0.268 66 R C 1.042 177.262 176.300 -0.134 0.000 1.061 66 R CA -0.308 55.683 56.100 -0.181 0.000 1.133 66 R CB 0.999 31.224 30.300 -0.124 0.000 1.020 66 R HN 0.100 nan 8.270 nan 0.000 0.475 67 I N 0.020 120.547 120.570 -0.073 0.000 2.339 67 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 67 I C 1.312 177.469 176.117 0.066 0.000 1.096 67 I CA 0.982 62.296 61.300 0.023 0.000 1.408 67 I CB -0.057 37.990 38.000 0.078 0.000 1.092 67 I HN 0.691 nan 8.210 nan 0.000 0.423 68 T N -2.440 112.167 114.554 0.089 0.000 2.887 68 T HA 0.232 4.582 4.350 -0.000 0.000 0.292 68 T C -0.149 174.555 174.700 0.007 0.000 1.087 68 T CA -0.672 61.469 62.100 0.068 0.000 1.009 68 T CB 1.880 70.864 68.868 0.194 0.000 1.203 68 T HN 0.182 nan 8.240 nan 0.000 0.518 69 D N -0.801 119.547 120.400 -0.087 0.000 2.324 69 D HA 0.026 4.666 4.640 -0.000 0.000 0.235 69 D C 0.584 176.652 176.300 -0.388 0.000 1.095 69 D CA 0.066 53.961 54.000 -0.176 0.000 0.871 69 D CB -0.427 40.291 40.800 -0.137 0.000 0.906 69 D HN 0.674 nan 8.370 nan 0.000 0.522 70 H N 0.041 119.194 119.070 0.139 0.000 2.512 70 H HA 0.246 4.802 4.556 -0.000 0.000 0.276 70 H C -0.523 174.894 175.328 0.148 0.000 1.126 70 H CA -0.463 55.672 56.048 0.145 0.000 1.060 70 H CB 0.248 30.092 29.762 0.136 0.000 1.646 70 H HN 0.107 nan 8.280 nan 0.000 0.571 71 D N 0.820 121.325 120.400 0.174 0.000 2.283 71 D HA 0.173 4.813 4.640 -0.000 0.000 0.248 71 D C 0.732 177.091 176.300 0.099 0.000 1.072 71 D CA -0.424 53.646 54.000 0.116 0.000 0.929 71 D CB 1.714 42.562 40.800 0.079 0.000 1.182 71 D HN 0.073 nan 8.370 nan 0.000 0.433 72 L N 0.735 121.981 121.223 0.039 0.000 2.461 72 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 72 L C 1.152 178.021 176.870 -0.002 0.000 1.197 72 L CA 0.106 54.924 54.840 -0.037 0.000 0.836 72 L CB 0.417 42.429 42.059 -0.079 0.000 1.105 72 L HN 0.346 nan 8.230 nan 0.000 0.477 73 G N 2.137 110.860 108.800 -0.127 0.000 2.533 73 G HA2 0.647 4.606 3.960 -0.000 0.000 0.304 73 G HA3 0.647 4.606 3.960 -0.000 0.000 0.304 73 G C -0.692 174.033 174.900 -0.292 0.000 1.263 73 G CA -0.318 44.675 45.100 -0.178 0.000 0.964 73 G HN 0.640 nan 8.290 nan 0.000 0.479 74 I N 0.977 121.448 120.570 -0.165 0.000 3.114 74 I HA 0.234 4.404 4.170 -0.000 0.000 0.326 74 I C 0.496 176.577 176.117 -0.061 0.000 1.510 74 I CA -0.739 60.463 61.300 -0.164 0.000 0.918 74 I CB 0.105 38.035 38.000 -0.116 0.000 1.561 74 I HN 0.727 nan 8.210 nan 0.000 0.565 75 W N 1.540 122.792 121.300 -0.079 0.000 3.197 75 W HA 0.350 5.010 4.660 -0.000 0.000 0.274 75 W C 0.102 176.596 176.519 -0.041 0.000 1.297 75 W CA -0.178 57.123 57.345 -0.073 0.000 1.662 75 W CB -0.629 28.781 29.460 -0.083 0.000 1.106 75 W HN 0.288 nan 8.180 nan 0.000 0.663 76 N N -0.856 117.709 118.700 -0.226 0.000 2.525 76 N HA 0.163 4.903 4.740 -0.000 0.000 0.270 76 N C -0.003 175.432 175.510 -0.125 0.000 1.321 76 N CA -0.488 52.491 53.050 -0.118 0.000 0.797 76 N CB 0.896 39.310 38.487 -0.121 0.000 1.529 76 N HN -0.235 nan 8.380 nan 0.000 0.491 77 D N -0.107 120.258 120.400 -0.058 0.000 2.264 77 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 77 D C 0.635 176.897 176.300 -0.064 0.000 0.966 77 D CA 1.113 55.086 54.000 -0.045 0.000 0.864 77 D CB 0.062 40.853 40.800 -0.015 0.000 0.933 77 D HN 0.636 nan 8.370 nan 0.000 0.499 78 E N 0.571 120.720 120.200 -0.085 0.000 2.204 78 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 78 E C 1.934 178.467 176.600 -0.112 0.000 0.989 78 E CA 0.583 56.932 56.400 -0.084 0.000 0.824 78 E CB -0.147 29.505 29.700 -0.080 0.000 0.756 78 E HN 0.376 nan 8.360 nan 0.000 0.477 79 Q N -0.242 119.454 119.800 -0.174 0.000 2.224 79 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 79 Q C 2.032 177.970 176.000 -0.103 0.000 0.970 79 Q CA 0.798 56.489 55.803 -0.187 0.000 0.865 79 Q CB 0.099 28.647 28.738 -0.317 0.000 0.922 79 Q HN 0.153 nan 8.270 nan 0.000 0.445 80 V N 0.764 120.635 119.914 -0.071 0.000 2.255 80 V HA -0.326 3.793 4.120 -0.000 0.000 0.247 80 V C 2.277 178.356 176.094 -0.024 0.000 1.051 80 V CA 2.166 64.452 62.300 -0.022 0.000 1.018 80 V CB -0.679 31.140 31.823 -0.008 0.000 0.641 80 V HN 0.262 nan 8.190 nan 0.000 0.445 81 K N -0.723 119.658 120.400 -0.033 0.000 2.147 81 K HA -0.180 4.139 4.320 -0.000 0.000 0.205 81 K C 2.080 178.662 176.600 -0.029 0.000 1.049 81 K CA 1.675 57.945 56.287 -0.030 0.000 0.936 81 K CB -0.398 32.086 32.500 -0.026 0.000 0.722 81 K HN 0.698 nan 8.250 nan 0.000 0.446 82 E N 0.487 120.667 120.200 -0.033 0.000 2.076 82 E HA 0.051 4.401 4.350 -0.000 0.000 0.190 82 E C 2.240 178.829 176.600 -0.020 0.000 0.979 82 E CA 1.234 57.619 56.400 -0.025 0.000 0.807 82 E CB -0.328 29.352 29.700 -0.034 0.000 0.761 82 E HN 0.440 nan 8.360 nan 0.000 0.454 83 L N 0.981 122.192 121.223 -0.020 0.000 2.131 83 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 83 L C 2.604 179.440 176.870 -0.057 0.000 1.092 83 L CA 1.040 55.886 54.840 0.010 0.000 0.759 83 L CB -0.363 41.758 42.059 0.103 0.000 0.903 83 L HN 0.079 nan 8.230 nan 0.000 0.435 84 K N 0.784 121.141 120.400 -0.073 0.000 2.211 84 K HA -0.208 4.112 4.320 -0.000 0.000 0.204 84 K C 2.012 178.547 176.600 -0.109 0.000 1.047 84 K CA 1.297 57.508 56.287 -0.127 0.000 0.935 84 K CB 0.107 32.557 32.500 -0.083 0.000 0.728 84 K HN 0.251 nan 8.250 nan 0.000 0.452 85 K N 0.311 120.677 120.400 -0.057 0.000 2.097 85 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 85 K C 2.036 178.620 176.600 -0.026 0.000 1.049 85 K CA 1.561 57.830 56.287 -0.030 0.000 0.933 85 K CB -0.121 32.381 32.500 0.004 0.000 0.717 85 K HN 0.189 nan 8.250 nan 0.000 0.442 86 I N 0.566 121.122 120.570 -0.023 0.000 2.163 86 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 86 I C 2.225 178.282 176.117 -0.100 0.000 1.081 86 I CA 1.000 62.297 61.300 -0.004 0.000 1.353 86 I CB -0.372 37.646 38.000 0.031 0.000 1.054 86 I HN -0.088 nan 8.210 nan 0.000 0.407 87 V N 0.942 120.716 119.914 -0.233 0.000 2.282 87 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 87 V C 2.102 178.087 176.094 -0.181 0.000 1.057 87 V CA 2.133 64.237 62.300 -0.326 0.000 1.032 87 V CB -0.709 30.779 31.823 -0.558 0.000 0.645 87 V HN 0.411 nan 8.190 nan 0.000 0.447 88 D N -0.516 119.802 120.400 -0.137 0.000 2.117 88 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 88 D C 2.010 178.273 176.300 -0.063 0.000 0.982 88 D CA 1.291 55.236 54.000 -0.092 0.000 0.828 88 D CB -0.158 40.598 40.800 -0.073 0.000 0.967 88 D HN 0.455 nan 8.370 nan 0.000 0.464 89 I N 0.132 120.675 120.570 -0.046 0.000 2.353 89 I HA -0.235 3.934 4.170 -0.000 0.000 0.248 89 I C 1.868 177.970 176.117 -0.024 0.000 1.119 89 I CA 0.808 62.093 61.300 -0.025 0.000 1.417 89 I CB 0.206 38.204 38.000 -0.003 0.000 1.078 89 I HN 0.007 nan 8.210 nan 0.000 0.421 90 C N 0.811 120.094 119.300 -0.028 0.000 2.466 90 C HA -0.110 4.350 4.460 -0.000 0.000 0.278 90 C C 2.606 177.576 174.990 -0.034 0.000 1.288 90 C CA 0.740 59.745 59.018 -0.021 0.000 1.722 90 C CB -0.951 26.777 27.740 -0.019 0.000 2.017 90 C HN 0.433 nan 8.230 nan 0.000 0.488 91 K N 1.266 121.634 120.400 -0.053 0.000 2.097 91 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 91 K C 2.200 178.774 176.600 -0.043 0.000 1.049 91 K CA 1.483 57.740 56.287 -0.050 0.000 0.933 91 K CB -0.306 32.155 32.500 -0.065 0.000 0.717 91 K HN 0.470 nan 8.250 nan 0.000 0.442 92 A N 1.599 124.393 122.820 -0.044 0.000 1.972 92 A HA -0.161 4.158 4.320 -0.000 0.000 0.219 92 A C 1.345 178.904 177.584 -0.041 0.000 1.169 92 A CA 1.602 53.614 52.037 -0.041 0.000 0.635 92 A CB -0.396 18.581 19.000 -0.038 0.000 0.810 92 A HN 0.327 nan 8.150 nan 0.000 0.446 93 N N -1.490 117.187 118.700 -0.039 0.000 2.268 93 N HA 0.366 5.105 4.740 -0.000 0.000 0.204 93 N C 0.728 176.212 175.510 -0.043 0.000 1.124 93 N CA 0.720 53.743 53.050 -0.046 0.000 0.838 93 N CB 0.627 39.088 38.487 -0.043 0.000 0.994 93 N HN 0.555 nan 8.380 nan 0.000 0.489 94 G N -0.840 107.939 108.800 -0.035 0.000 2.163 94 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.213 94 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.213 94 G C 0.059 174.951 174.900 -0.012 0.000 0.991 94 G CA -0.091 44.993 45.100 -0.027 0.000 0.653 94 G HN 0.487 nan 8.290 nan 0.000 0.518 95 A N -0.260 122.553 122.820 -0.011 0.000 2.295 95 A HA 0.840 5.160 4.320 -0.000 0.000 0.318 95 A C 0.429 178.012 177.584 -0.001 0.000 1.134 95 A CA -0.196 51.842 52.037 0.002 0.000 0.827 95 A CB 1.536 20.540 19.000 0.006 0.000 1.136 95 A HN 1.085 nan 8.150 nan 0.000 0.493 96 V N 2.111 122.032 119.914 0.012 0.000 2.583 96 V HA 0.295 4.414 4.120 -0.000 0.000 0.287 96 V C 0.156 176.255 176.094 0.009 0.000 1.051 96 V CA 0.058 62.365 62.300 0.011 0.000 1.010 96 V CB 1.045 32.883 31.823 0.025 0.000 0.988 96 V HN 0.905 nan 8.190 nan 0.000 0.478 97 M N 4.683 124.288 119.600 0.009 0.000 2.205 97 M HA 0.690 5.170 4.480 -0.000 0.000 0.344 97 M C 0.058 176.427 176.300 0.115 0.000 1.085 97 M CA 0.127 55.446 55.300 0.032 0.000 1.001 97 M CB 1.211 33.792 32.600 -0.032 0.000 1.626 97 M HN 0.709 nan 8.290 nan 0.000 0.442 98 G N 4.531 113.370 108.800 0.065 0.000 2.454 98 G HA2 0.736 4.696 3.960 -0.000 0.000 0.329 98 G HA3 0.736 4.696 3.960 -0.000 0.000 0.329 98 G C -1.743 173.101 174.900 -0.094 0.000 1.177 98 G CA -0.688 44.396 45.100 -0.026 0.000 0.951 98 G HN 0.858 nan 8.290 nan 0.000 0.485 99 I N 0.034 120.400 120.570 -0.340 0.000 2.466 99 I HA 0.384 4.553 4.170 -0.000 0.000 0.289 99 I C -0.347 175.555 176.117 -0.358 0.000 1.026 99 I CA -0.829 60.152 61.300 -0.532 0.000 1.078 99 I CB 2.112 39.427 38.000 -1.143 0.000 1.249 99 I HN 0.469 nan 8.210 nan 0.000 0.429 100 Q N 7.983 127.640 119.800 -0.238 0.000 2.361 100 Q HA 0.374 4.714 4.340 -0.000 0.000 0.250 100 Q C -1.436 174.497 176.000 -0.110 0.000 1.023 100 Q CA -0.586 55.127 55.803 -0.149 0.000 0.915 100 Q CB 0.769 29.442 28.738 -0.108 0.000 1.238 100 Q HN 0.657 nan 8.270 nan 0.000 0.451 101 L N 3.270 124.441 121.223 -0.086 0.000 2.360 101 L HA 0.513 4.853 4.340 -0.000 0.000 0.276 101 L C -0.054 176.914 176.870 0.163 0.000 1.121 101 L CA -0.373 54.457 54.840 -0.017 0.000 0.845 101 L CB 0.821 42.893 42.059 0.021 0.000 1.143 101 L HN 0.651 nan 8.230 nan 0.000 0.452 102 A N 3.375 126.232 122.820 0.060 0.000 2.498 102 A HA 0.720 5.040 4.320 -0.000 0.000 0.298 102 A C -1.372 176.231 177.584 0.032 0.000 1.075 102 A CA -0.469 51.644 52.037 0.128 0.000 0.714 102 A CB 1.728 20.767 19.000 0.066 0.000 1.299 102 A HN 0.741 nan 8.150 nan 0.000 0.407 103 H N 1.163 120.265 119.070 0.053 0.000 3.096 103 H HA 0.524 5.080 4.556 -0.000 0.000 0.335 103 H C 0.420 175.771 175.328 0.037 0.000 0.990 103 H CA 0.155 56.219 56.048 0.028 0.000 1.393 103 H CB 1.844 31.704 29.762 0.164 0.000 1.742 103 H HN 0.763 nan 8.280 nan 0.000 0.501 104 A N 3.715 126.554 122.820 0.031 0.000 2.066 104 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 104 A C 1.733 179.523 177.584 0.343 0.000 1.157 104 A CA 1.314 53.405 52.037 0.090 0.000 0.670 104 A CB -0.579 18.391 19.000 -0.050 0.000 0.804 104 A HN 1.141 nan 8.150 nan 0.000 0.453 105 G N 0.598 109.675 108.800 0.461 0.000 2.634 105 G HA2 -0.467 3.492 3.960 -0.000 0.000 0.309 105 G HA3 -0.467 3.492 3.960 -0.000 0.000 0.309 105 G C 1.104 176.095 174.900 0.152 0.000 1.265 105 G CA 1.452 46.729 45.100 0.295 0.000 0.998 105 G HN 1.155 nan 8.290 nan 0.000 0.551 106 R N 0.805 121.338 120.500 0.055 0.000 2.285 106 R HA 0.124 4.463 4.340 -0.000 0.000 0.213 106 R C 1.859 178.130 176.300 -0.049 0.000 1.068 106 R CA 1.738 57.828 56.100 -0.018 0.000 1.004 106 R CB -0.186 30.055 30.300 -0.099 0.000 0.873 106 R HN 0.469 nan 8.270 nan 0.000 0.467 107 K N 0.795 121.206 120.400 0.018 0.000 2.437 107 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 107 K C -0.022 176.771 176.600 0.323 0.000 1.024 107 K CA -0.238 56.079 56.287 0.051 0.000 1.148 107 K CB 0.217 32.772 32.500 0.091 0.000 0.860 107 K HN 0.180 nan 8.250 nan 0.000 0.515 108 C N 2.099 121.527 119.300 0.213 0.000 2.638 108 C HA 0.079 4.538 4.460 -0.000 0.000 0.410 108 C C 1.016 176.113 174.990 0.177 0.000 1.404 108 C CA -0.061 59.033 59.018 0.128 0.000 1.651 108 C CB -0.935 26.815 27.740 0.017 0.000 2.495 108 C HN 0.385 nan 8.230 nan 0.000 0.606 109 N N 4.369 123.131 118.700 0.103 0.000 2.380 109 N HA 0.340 5.080 4.740 -0.000 0.000 0.255 109 N C -0.577 174.858 175.510 -0.126 0.000 1.158 109 N CA -0.110 52.923 53.050 -0.028 0.000 0.878 109 N CB -0.165 38.293 38.487 -0.049 0.000 1.138 109 N HN 0.766 nan 8.380 nan 0.000 0.509 110 I N 0.951 121.412 120.570 -0.182 0.000 2.330 110 I HA 0.106 4.276 4.170 -0.000 0.000 0.286 110 I C 1.363 177.246 176.117 -0.390 0.000 1.025 110 I CA -0.408 60.665 61.300 -0.378 0.000 1.197 110 I CB 1.419 39.090 38.000 -0.549 0.000 1.358 110 I HN 0.098 nan 8.210 nan 0.000 0.467 111 S N 5.035 120.572 115.700 -0.270 0.000 2.419 111 S HA -0.238 4.232 4.470 -0.000 0.000 0.233 111 S C 1.553 176.111 174.600 -0.069 0.000 1.016 111 S CA 0.959 59.090 58.200 -0.116 0.000 0.974 111 S CB -0.465 62.719 63.200 -0.026 0.000 0.786 111 S HN 0.773 nan 8.310 nan 0.000 0.492 112 Y N 0.102 120.380 120.300 -0.036 0.000 2.482 112 Y HA 0.536 5.086 4.550 -0.000 0.000 0.270 112 Y C 0.699 176.573 175.900 -0.043 0.000 1.152 112 Y CA -0.928 57.150 58.100 -0.036 0.000 1.292 112 Y CB -0.306 38.132 38.460 -0.036 0.000 1.070 112 Y HN 0.025 nan 8.280 nan 0.000 0.528 113 E N 1.655 121.688 120.200 -0.277 0.000 2.345 113 E HA -0.014 4.335 4.350 -0.000 0.000 0.259 113 E C -0.758 175.791 176.600 -0.086 0.000 1.117 113 E CA -0.175 56.116 56.400 -0.181 0.000 0.913 113 E CB 0.771 30.296 29.700 -0.291 0.000 1.057 113 E HN 0.226 nan 8.360 nan 0.000 0.432 114 D N 1.271 121.628 120.400 -0.072 0.000 2.608 114 D HA 0.080 4.720 4.640 -0.000 0.000 0.224 114 D C -0.784 175.496 176.300 -0.034 0.000 1.123 114 D CA -0.192 53.782 54.000 -0.042 0.000 1.030 114 D CB -0.363 40.413 40.800 -0.040 0.000 1.093 114 D HN -0.038 nan 8.370 nan 0.000 0.497 115 V N 3.012 122.910 119.914 -0.027 0.000 2.529 115 V HA 0.179 4.299 4.120 -0.000 0.000 0.292 115 V C 0.737 176.836 176.094 0.008 0.000 1.028 115 V CA -0.210 62.090 62.300 -0.001 0.000 1.074 115 V CB 0.780 32.608 31.823 0.009 0.000 0.958 115 V HN 0.340 nan 8.190 nan 0.000 0.481 116 V N 2.355 122.288 119.914 0.033 0.000 3.040 116 V HA 1.142 5.262 4.120 -0.000 0.000 0.312 116 V C 0.045 176.130 176.094 -0.015 0.000 1.115 116 V CA -0.078 62.223 62.300 0.002 0.000 0.998 116 V CB 1.786 33.609 31.823 0.001 0.000 1.042 116 V HN 1.072 nan 8.190 nan 0.000 0.433 117 G N 0.886 109.639 108.800 -0.079 0.000 2.600 117 G HA2 0.677 4.637 3.960 -0.000 0.000 0.293 117 G HA3 0.677 4.637 3.960 -0.000 0.000 0.293 117 G C -2.682 172.047 174.900 -0.285 0.000 1.408 117 G CA -0.363 44.648 45.100 -0.147 0.000 0.782 117 G HN 0.522 nan 8.290 nan 0.000 0.482 118 P HA 0.090 nan 4.420 nan 0.000 0.219 118 P C 0.522 177.562 177.300 -0.433 0.000 1.150 118 P CA 0.765 63.339 63.100 -0.877 0.000 0.814 118 P CB 0.452 31.181 31.700 -1.619 0.000 0.787 119 S N -0.305 115.208 115.700 -0.312 0.000 2.564 119 S HA 0.415 4.884 4.470 -0.000 0.000 0.274 119 S C -2.875 171.639 174.600 -0.145 0.000 1.124 119 S CA -1.133 56.952 58.200 -0.192 0.000 0.869 119 S CB 2.183 65.280 63.200 -0.172 0.000 1.105 119 S HN -0.029 nan 8.310 nan 0.000 0.472 120 P HA 0.391 nan 4.420 nan 0.000 0.237 120 P C -1.118 176.140 177.300 -0.069 0.000 1.788 120 P CA 0.111 63.165 63.100 -0.077 0.000 1.061 120 P CB -0.735 30.930 31.700 -0.058 0.000 1.967 121 I N 1.506 122.027 120.570 -0.083 0.000 2.499 121 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 121 I C 0.505 176.573 176.117 -0.081 0.000 1.048 121 I CA -1.079 60.175 61.300 -0.076 0.000 1.062 121 I CB 2.729 40.676 38.000 -0.090 0.000 1.238 121 I HN -0.122 nan 8.210 nan 0.000 0.426 122 K N 3.139 123.504 120.400 -0.059 0.000 2.355 122 K HA 0.307 4.627 4.320 -0.000 0.000 0.270 122 K C 1.022 177.546 176.600 -0.127 0.000 1.003 122 K CA -0.037 56.218 56.287 -0.054 0.000 0.957 122 K CB 1.088 33.592 32.500 0.007 0.000 0.939 122 K HN 0.777 nan 8.250 nan 0.000 0.482 123 A N 2.073 124.741 122.820 -0.254 0.000 2.015 123 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 123 A C 0.911 178.324 177.584 -0.284 0.000 1.163 123 A CA 1.711 53.473 52.037 -0.458 0.000 0.646 123 A CB -0.238 18.104 19.000 -1.097 0.000 0.806 123 A HN 0.835 nan 8.150 nan 0.000 0.448 124 G N -1.790 106.976 108.800 -0.055 0.000 2.349 124 G HA2 0.336 4.296 3.960 -0.000 0.000 0.294 124 G HA3 0.336 4.296 3.960 -0.000 0.000 0.294 124 G C -0.054 174.960 174.900 0.191 0.000 1.380 124 G CA 0.322 45.490 45.100 0.112 0.000 0.811 124 G HN 0.124 nan 8.290 nan 0.000 0.519 125 D N -0.546 119.926 120.400 0.121 0.000 2.218 125 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 125 D C 1.631 177.972 176.300 0.069 0.000 0.976 125 D CA 0.610 54.656 54.000 0.076 0.000 0.853 125 D CB 0.165 40.987 40.800 0.037 0.000 0.939 125 D HN 0.410 nan 8.370 nan 0.000 0.481 126 R N -0.842 119.696 120.500 0.062 0.000 2.307 126 R HA 0.054 4.394 4.340 -0.000 0.000 0.199 126 R C 0.191 176.395 176.300 -0.160 0.000 1.000 126 R CA 0.138 56.189 56.100 -0.083 0.000 1.023 126 R CB -0.007 30.177 30.300 -0.194 0.000 0.908 126 R HN 0.286 nan 8.270 nan 0.000 0.473 127 Y N 1.098 121.387 120.300 -0.019 0.000 2.403 127 Y HA 0.179 4.729 4.550 -0.000 0.000 0.323 127 Y C 0.648 176.534 175.900 -0.023 0.000 1.226 127 Y CA -0.692 57.395 58.100 -0.021 0.000 1.235 127 Y CB 0.746 39.194 38.460 -0.019 0.000 1.248 127 Y HN -0.246 nan 8.280 nan 0.000 0.489 128 K N 1.926 122.407 120.400 0.134 0.000 2.326 128 K HA 0.203 4.523 4.320 -0.000 0.000 0.275 128 K C -0.795 175.843 176.600 0.063 0.000 1.018 128 K CA -0.659 55.667 56.287 0.065 0.000 0.962 128 K CB 0.447 32.966 32.500 0.032 0.000 0.953 128 K HN 0.618 nan 8.250 nan 0.000 0.475 129 L N 7.275 128.516 121.223 0.030 0.000 2.534 129 L HA 0.140 4.480 4.340 -0.000 0.000 0.271 129 L C -2.117 174.751 176.870 -0.003 0.000 1.178 129 L CA -0.898 53.947 54.840 0.008 0.000 0.907 129 L CB 0.190 42.248 42.059 -0.002 0.000 1.164 129 L HN 0.594 nan 8.230 nan 0.000 0.482 130 P HA 0.108 nan 4.420 nan 0.000 0.275 130 P C -1.038 176.240 177.300 -0.037 0.000 1.228 130 P CA -0.559 62.526 63.100 -0.026 0.000 0.786 130 P CB 0.623 32.296 31.700 -0.046 0.000 0.927 131 R N 1.790 122.269 120.500 -0.034 0.000 2.491 131 R HA 0.071 4.411 4.340 -0.000 0.000 0.283 131 R C 0.275 176.539 176.300 -0.061 0.000 1.072 131 R CA -0.263 55.813 56.100 -0.040 0.000 1.048 131 R CB 0.261 30.542 30.300 -0.031 0.000 0.983 131 R HN 0.490 nan 8.270 nan 0.000 0.450 132 E N 4.813 124.973 120.200 -0.066 0.000 2.265 132 E HA 0.029 4.379 4.350 -0.000 0.000 0.272 132 E C -0.574 175.977 176.600 -0.081 0.000 1.067 132 E CA -0.307 56.040 56.400 -0.088 0.000 0.900 132 E CB 0.556 30.209 29.700 -0.078 0.000 1.017 132 E HN 0.490 nan 8.360 nan 0.000 0.431 133 L N 4.153 125.316 121.223 -0.101 0.000 2.453 133 L HA 0.031 4.371 4.340 -0.000 0.000 0.272 133 L C 0.778 177.600 176.870 -0.081 0.000 1.182 133 L CA -0.089 54.696 54.840 -0.092 0.000 0.858 133 L CB 0.749 42.741 42.059 -0.112 0.000 1.120 133 L HN 0.612 nan 8.230 nan 0.000 0.474 134 S N 1.990 117.651 115.700 -0.066 0.000 2.614 134 S HA 0.183 4.653 4.470 -0.000 0.000 0.265 134 S C 1.161 175.717 174.600 -0.073 0.000 1.303 134 S CA -0.965 57.207 58.200 -0.046 0.000 1.000 134 S CB 1.483 64.668 63.200 -0.026 0.000 0.935 134 S HN 0.332 nan 8.310 nan 0.000 0.551 135 V N 1.262 121.163 119.914 -0.023 0.000 2.332 135 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 135 V C 2.815 178.898 176.094 -0.017 0.000 1.055 135 V CA 2.467 64.765 62.300 -0.004 0.000 1.038 135 V CB -1.331 30.578 31.823 0.144 0.000 0.651 135 V HN 1.034 nan 8.190 nan 0.000 0.450 136 E N 0.573 120.772 120.200 -0.001 0.000 2.085 136 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 136 E C 2.121 178.708 176.600 -0.022 0.000 0.994 136 E CA 1.844 58.244 56.400 0.001 0.000 0.801 136 E CB -0.210 29.494 29.700 0.007 0.000 0.743 136 E HN 0.681 nan 8.360 nan 0.000 0.453 137 E N -0.094 120.077 120.200 -0.047 0.000 2.106 137 E HA -0.155 4.194 4.350 -0.000 0.000 0.192 137 E C 2.210 178.751 176.600 -0.098 0.000 0.984 137 E CA 1.193 57.557 56.400 -0.059 0.000 0.806 137 E CB -0.159 29.502 29.700 -0.065 0.000 0.750 137 E HN 0.389 nan 8.360 nan 0.000 0.458 138 I N 1.071 121.528 120.570 -0.188 0.000 2.163 138 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 138 I C 2.663 178.724 176.117 -0.094 0.000 1.085 138 I CA 1.292 62.402 61.300 -0.316 0.000 1.347 138 I CB -0.369 37.223 38.000 -0.680 0.000 1.044 138 I HN -0.013 nan 8.210 nan 0.000 0.408 139 K N 0.981 121.362 120.400 -0.030 0.000 2.063 139 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 139 K C 2.307 178.943 176.600 0.059 0.000 1.048 139 K CA 2.000 58.315 56.287 0.047 0.000 0.928 139 K CB -0.872 31.659 32.500 0.052 0.000 0.713 139 K HN 0.676 nan 8.250 nan 0.000 0.442 140 S N 0.026 115.748 115.700 0.035 0.000 2.402 140 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 140 S C 2.089 176.737 174.600 0.080 0.000 1.021 140 S CA 1.517 59.745 58.200 0.047 0.000 0.974 140 S CB -0.519 62.697 63.200 0.026 0.000 0.800 140 S HN 0.564 nan 8.310 nan 0.000 0.484 141 I N 1.296 121.922 120.570 0.093 0.000 2.286 141 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 141 I C 2.456 178.772 176.117 0.331 0.000 1.104 141 I CA 0.735 62.146 61.300 0.184 0.000 1.397 141 I CB -0.506 37.575 38.000 0.135 0.000 1.072 141 I HN 0.189 nan 8.210 nan 0.000 0.417 142 V N 1.342 121.433 119.914 0.296 0.000 2.282 142 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 142 V C 2.570 178.772 176.094 0.180 0.000 1.057 142 V CA 2.226 64.652 62.300 0.211 0.000 1.032 142 V CB -0.763 31.137 31.823 0.128 0.000 0.645 142 V HN 0.443 nan 8.190 nan 0.000 0.447 143 K N 0.064 120.545 120.400 0.135 0.000 2.103 143 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 143 K C 2.179 178.845 176.600 0.110 0.000 1.048 143 K CA 1.557 57.906 56.287 0.104 0.000 0.930 143 K CB -0.330 32.216 32.500 0.077 0.000 0.716 143 K HN 0.447 nan 8.250 nan 0.000 0.444 144 A N 0.403 123.292 122.820 0.115 0.000 1.933 144 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 144 A C 1.903 179.504 177.584 0.029 0.000 1.175 144 A CA 1.220 53.294 52.037 0.062 0.000 0.628 144 A CB -0.742 18.279 19.000 0.034 0.000 0.814 144 A HN 0.359 nan 8.150 nan 0.000 0.444 145 F N 0.372 120.340 119.950 0.031 0.000 2.134 145 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 145 F C 2.637 178.423 175.800 -0.023 0.000 1.097 145 F CA 1.261 59.252 58.000 -0.014 0.000 1.264 145 F CB -0.716 38.243 39.000 -0.068 0.000 1.001 145 F HN 0.292 nan 8.300 nan 0.000 0.479 146 G N -0.430 108.475 108.800 0.175 0.000 2.446 146 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 146 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 146 G C 1.525 176.479 174.900 0.089 0.000 1.168 146 G CA 0.960 46.126 45.100 0.110 0.000 0.771 146 G HN 0.359 nan 8.290 nan 0.000 0.551 147 E N 0.528 120.773 120.200 0.075 0.000 2.106 147 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 147 E C 2.911 179.540 176.600 0.048 0.000 0.984 147 E CA 0.639 57.076 56.400 0.061 0.000 0.806 147 E CB -0.166 29.567 29.700 0.056 0.000 0.750 147 E HN 0.420 nan 8.360 nan 0.000 0.458 148 A N 1.550 124.383 122.820 0.021 0.000 1.933 148 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 148 A C 2.391 179.972 177.584 -0.005 0.000 1.175 148 A CA 1.612 53.638 52.037 -0.018 0.000 0.628 148 A CB -0.549 18.395 19.000 -0.094 0.000 0.814 148 A HN 0.290 nan 8.150 nan 0.000 0.444 149 A N -0.113 122.719 122.820 0.020 0.000 1.898 149 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 149 A C 2.124 179.842 177.584 0.224 0.000 1.181 149 A CA 1.958 54.024 52.037 0.049 0.000 0.620 149 A CB -0.458 18.564 19.000 0.037 0.000 0.819 149 A HN 0.573 nan 8.150 nan 0.000 0.442 150 K N -0.303 120.195 120.400 0.165 0.000 2.032 150 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 150 K C 2.259 178.941 176.600 0.136 0.000 1.048 150 K CA 1.595 57.972 56.287 0.151 0.000 0.927 150 K CB -0.210 32.348 32.500 0.097 0.000 0.712 150 K HN 0.442 nan 8.250 nan 0.000 0.441 151 R N -0.096 120.464 120.500 0.101 0.000 2.081 151 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 151 R C 2.434 178.822 176.300 0.146 0.000 1.131 151 R CA 1.159 57.310 56.100 0.085 0.000 0.960 151 R CB -0.355 29.968 30.300 0.038 0.000 0.856 151 R HN 0.275 nan 8.270 nan 0.000 0.436 152 A N 1.453 124.379 122.820 0.176 0.000 1.933 152 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 152 A C 1.905 179.775 177.584 0.476 0.000 1.175 152 A CA 1.885 54.108 52.037 0.310 0.000 0.628 152 A CB -0.647 18.400 19.000 0.079 0.000 0.814 152 A HN 0.334 nan 8.150 nan 0.000 0.444 153 N N -0.032 118.934 118.700 0.444 0.000 2.142 153 N HA -0.073 4.666 4.740 -0.000 0.000 0.186 153 N C 1.515 177.085 175.510 0.101 0.000 1.023 153 N CA 1.491 54.679 53.050 0.230 0.000 0.852 153 N CB -0.391 38.146 38.487 0.082 0.000 0.998 153 N HN 0.469 nan 8.380 nan 0.000 0.424 154 L N -0.398 120.885 121.223 0.099 0.000 2.131 154 L HA -0.045 4.294 4.340 -0.000 0.000 0.210 154 L C 2.224 179.112 176.870 0.030 0.000 1.092 154 L CA 1.140 56.007 54.840 0.045 0.000 0.759 154 L CB -0.487 41.595 42.059 0.039 0.000 0.903 154 L HN 0.237 nan 8.230 nan 0.000 0.435 155 A N -0.601 122.264 122.820 0.074 0.000 2.119 155 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 155 A C 1.793 179.304 177.584 -0.121 0.000 1.152 155 A CA 0.997 53.034 52.037 0.001 0.000 0.708 155 A CB -0.354 18.701 19.000 0.092 0.000 0.805 155 A HN 0.534 nan 8.150 nan 0.000 0.460 156 G N -2.730 106.044 108.800 -0.043 0.000 2.144 156 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 156 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 156 G C -0.033 174.814 174.900 -0.089 0.000 0.988 156 G CA -0.034 45.011 45.100 -0.091 0.000 0.659 156 G HN 0.384 nan 8.290 nan 0.000 0.522 157 Y N 1.251 121.593 120.300 0.071 0.000 2.702 157 Y HA 0.226 4.776 4.550 -0.000 0.000 0.336 157 Y C 1.638 177.638 175.900 0.168 0.000 1.235 157 Y CA 0.729 58.894 58.100 0.109 0.000 1.492 157 Y CB 0.554 39.095 38.460 0.136 0.000 1.308 157 Y HN 0.103 nan 8.280 nan 0.000 0.589 158 D N 0.920 121.472 120.400 0.253 0.000 2.271 158 D HA 0.052 4.692 4.640 -0.000 0.000 0.206 158 D C -0.396 176.075 176.300 0.285 0.000 0.967 158 D CA 0.939 55.036 54.000 0.161 0.000 0.867 158 D CB 0.500 41.337 40.800 0.062 0.000 0.960 158 D HN 0.155 nan 8.370 nan 0.000 0.509 159 V N 1.099 121.169 119.914 0.261 0.000 2.760 159 V HA 0.279 4.398 4.120 -0.000 0.000 0.309 159 V C -0.535 175.439 176.094 -0.200 0.000 1.077 159 V CA -0.938 61.375 62.300 0.022 0.000 0.910 159 V CB 3.060 34.644 31.823 -0.398 0.000 1.008 159 V HN -0.218 nan 8.190 nan 0.000 0.424 160 V N 4.022 123.628 119.914 -0.514 0.000 2.435 160 V HA 0.622 4.742 4.120 -0.000 0.000 0.290 160 V C -0.287 175.518 176.094 -0.481 0.000 1.030 160 V CA -0.121 61.737 62.300 -0.737 0.000 0.881 160 V CB 1.701 32.705 31.823 -1.365 0.000 0.983 160 V HN 1.048 nan 8.190 nan 0.000 0.445 161 E N 5.687 125.685 120.200 -0.337 0.000 2.171 161 E HA 0.498 4.848 4.350 -0.000 0.000 0.271 161 E C -1.114 175.419 176.600 -0.111 0.000 0.916 161 E CA -0.749 55.559 56.400 -0.154 0.000 0.774 161 E CB 1.638 31.292 29.700 -0.076 0.000 1.128 161 E HN 0.735 nan 8.360 nan 0.000 0.403 162 I N 3.953 124.478 120.570 -0.075 0.000 2.325 162 I HA 0.079 4.248 4.170 -0.000 0.000 0.291 162 I C -0.053 176.085 176.117 0.035 0.000 1.019 162 I CA -0.607 60.667 61.300 -0.043 0.000 1.302 162 I CB 0.672 38.566 38.000 -0.177 0.000 1.401 162 I HN 0.515 nan 8.210 nan 0.000 0.485 163 H N 7.157 126.238 119.070 0.018 0.000 3.008 163 H HA 0.385 4.941 4.556 -0.000 0.000 0.268 163 H C 0.202 175.559 175.328 0.049 0.000 1.323 163 H CA -0.741 55.329 56.048 0.037 0.000 1.401 163 H CB 0.911 30.728 29.762 0.092 0.000 1.556 163 H HN 0.674 nan 8.280 nan 0.000 0.502 164 A N 3.765 126.707 122.820 0.203 0.000 2.507 164 A HA 0.605 4.924 4.320 -0.000 0.000 0.270 164 A C 0.735 178.352 177.584 0.055 0.000 1.318 164 A CA 0.305 52.377 52.037 0.059 0.000 0.924 164 A CB -0.102 18.849 19.000 -0.081 0.000 1.061 164 A HN 0.653 nan 8.150 nan 0.000 0.516 165 A N -1.568 121.363 122.820 0.186 0.000 2.464 165 A HA 0.678 4.997 4.320 -0.000 0.000 0.268 165 A C 0.407 178.147 177.584 0.259 0.000 1.244 165 A CA -0.176 51.903 52.037 0.069 0.000 0.871 165 A CB 0.086 19.006 19.000 -0.132 0.000 1.400 165 A HN 0.705 nan 8.150 nan 0.000 0.455 166 H N -1.297 117.937 119.070 0.273 0.000 2.861 166 H HA -0.217 4.339 4.556 -0.000 0.000 0.289 166 H C 1.222 176.292 175.328 -0.430 0.000 1.176 166 H CA 0.990 57.066 56.048 0.046 0.000 1.146 166 H CB -1.353 28.519 29.762 0.182 0.000 1.330 166 H HN 2.213 nan 8.280 nan 0.000 0.379 167 G N -1.784 106.986 108.800 -0.050 0.000 2.159 167 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.256 167 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.256 167 G C 0.046 174.698 174.900 -0.415 0.000 0.977 167 G CA 0.560 45.365 45.100 -0.491 0.000 0.652 167 G HN 0.474 nan 8.290 nan 0.000 0.531 168 Y N -1.122 119.187 120.300 0.015 0.000 2.421 168 Y HA 0.614 5.164 4.550 -0.000 0.000 0.366 168 Y C 1.803 177.755 175.900 0.088 0.000 1.360 168 Y CA -0.509 57.597 58.100 0.010 0.000 1.663 168 Y CB -0.441 37.966 38.460 -0.089 0.000 1.677 168 Y HN 0.029 nan 8.280 nan 0.000 0.584 169 L N 0.483 121.922 121.223 0.360 0.000 1.989 169 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 169 L C 1.860 178.997 176.870 0.444 0.000 1.071 169 L CA 1.774 56.818 54.840 0.340 0.000 0.749 169 L CB -0.902 41.343 42.059 0.310 0.000 0.890 169 L HN 0.685 nan 8.230 nan 0.000 0.431 170 I N -1.403 119.406 120.570 0.398 0.000 2.179 170 I HA -0.350 3.820 4.170 -0.000 0.000 0.242 170 I C 2.516 178.815 176.117 0.304 0.000 1.088 170 I CA 1.659 63.158 61.300 0.331 0.000 1.357 170 I CB -0.623 37.374 38.000 -0.004 0.000 1.051 170 I HN 0.456 nan 8.210 nan 0.000 0.409 171 H N 1.154 120.287 119.070 0.106 0.000 2.353 171 H HA -0.223 4.332 4.556 -0.000 0.000 0.298 171 H C 2.111 177.475 175.328 0.060 0.000 1.103 171 H CA 1.776 57.852 56.048 0.046 0.000 1.293 171 H CB 0.197 29.965 29.762 0.011 0.000 1.372 171 H HN 0.377 nan 8.280 nan 0.000 0.501 172 E N -0.278 120.000 120.200 0.131 0.000 2.153 172 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 172 E C 1.780 178.372 176.600 -0.013 0.000 0.988 172 E CA 1.117 57.500 56.400 -0.027 0.000 0.811 172 E CB -0.067 29.581 29.700 -0.087 0.000 0.746 172 E HN 0.512 nan 8.360 nan 0.000 0.466 173 F N 0.304 120.283 119.950 0.048 0.000 2.206 173 F HA -0.056 4.471 4.527 -0.001 0.000 0.298 173 F C 1.957 177.793 175.800 0.059 0.000 1.090 173 F CA 0.702 58.735 58.000 0.055 0.000 1.323 173 F CB 0.033 39.108 39.000 0.125 0.000 1.028 173 F HN -0.035 nan 8.300 nan 0.000 0.492 174 L N -1.356 119.997 121.223 0.215 0.000 2.156 174 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 174 L C 1.203 178.196 176.870 0.205 0.000 1.095 174 L CA 0.478 55.356 54.840 0.062 0.000 0.770 174 L CB -0.415 41.552 42.059 -0.153 0.000 0.914 174 L HN -0.061 nan 8.230 nan 0.000 0.439 175 S N -0.576 115.240 115.700 0.194 0.000 2.475 175 S HA 0.238 4.708 4.470 -0.000 0.000 0.281 175 S C -1.654 172.996 174.600 0.083 0.000 1.198 175 S CA -1.566 56.730 58.200 0.159 0.000 1.063 175 S CB 1.254 64.529 63.200 0.125 0.000 0.972 175 S HN -0.123 nan 8.310 nan 0.000 0.486 176 P HA -0.030 nan 4.420 nan 0.000 0.221 176 P C 1.053 178.356 177.300 0.006 0.000 1.145 176 P CA 0.842 63.967 63.100 0.041 0.000 0.795 176 P CB 0.069 31.794 31.700 0.042 0.000 0.775 177 L N -1.043 120.181 121.223 0.002 0.000 2.217 177 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 177 L C 1.958 178.795 176.870 -0.056 0.000 1.107 177 L CA 1.747 56.573 54.840 -0.023 0.000 0.783 177 L CB -0.649 41.399 42.059 -0.019 0.000 0.919 177 L HN 0.131 nan 8.230 nan 0.000 0.442 178 S N -2.902 112.753 115.700 -0.075 0.000 2.549 178 S HA 0.090 4.559 4.470 -0.000 0.000 0.225 178 S C 0.711 175.221 174.600 -0.150 0.000 1.039 178 S CA -0.442 57.685 58.200 -0.122 0.000 0.942 178 S CB 0.007 63.112 63.200 -0.160 0.000 0.881 178 S HN 0.240 nan 8.310 nan 0.000 0.503 179 N N 2.114 120.744 118.700 -0.117 0.000 2.546 179 N HA 0.318 5.058 4.740 -0.000 0.000 0.238 179 N C -0.333 175.130 175.510 -0.079 0.000 0.984 179 N CA -0.239 52.724 53.050 -0.144 0.000 0.935 179 N CB 0.814 39.242 38.487 -0.097 0.000 1.122 179 N HN -0.007 nan 8.380 nan 0.000 0.510 180 K N 2.386 122.731 120.400 -0.092 0.000 2.440 180 K HA 0.219 4.539 4.320 -0.000 0.000 0.206 180 K C 0.213 176.788 176.600 -0.041 0.000 1.025 180 K CA -0.191 56.064 56.287 -0.054 0.000 1.135 180 K CB 0.472 32.939 32.500 -0.055 0.000 0.856 180 K HN 0.431 nan 8.250 nan 0.000 0.502 181 R N 0.924 121.399 120.500 -0.042 0.000 2.694 181 R HA 0.134 4.473 4.340 -0.000 0.000 0.268 181 R C 0.875 177.187 176.300 0.020 0.000 1.061 181 R CA 0.094 56.188 56.100 -0.009 0.000 1.133 181 R CB 0.536 30.848 30.300 0.020 0.000 1.020 181 R HN -0.201 nan 8.270 nan 0.000 0.475 182 K N 1.492 121.907 120.400 0.025 0.000 2.438 182 K HA 0.058 4.377 4.320 -0.000 0.000 0.205 182 K C -0.247 176.376 176.600 0.037 0.000 1.033 182 K CA 0.108 56.411 56.287 0.026 0.000 1.089 182 K CB 0.237 32.745 32.500 0.013 0.000 0.857 182 K HN 0.656 nan 8.250 nan 0.000 0.522 183 D N 0.406 120.844 120.400 0.063 0.000 2.511 183 D HA -0.042 4.598 4.640 -0.000 0.000 0.283 183 D C 1.081 177.420 176.300 0.065 0.000 1.198 183 D CA -0.294 53.750 54.000 0.074 0.000 1.097 183 D CB 0.111 40.978 40.800 0.111 0.000 1.160 183 D HN -0.053 nan 8.370 nan 0.000 0.589 184 E N -0.868 119.352 120.200 0.033 0.000 2.478 184 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 184 E C 0.554 177.018 176.600 -0.226 0.000 1.046 184 E CA 0.692 57.025 56.400 -0.112 0.000 0.870 184 E CB -0.521 29.057 29.700 -0.204 0.000 0.818 184 E HN 0.551 nan 8.360 nan 0.000 0.527 185 Y N 0.698 121.052 120.300 0.090 0.000 2.524 185 Y HA 0.427 4.977 4.550 0.000 0.000 0.266 185 Y C 1.081 177.082 175.900 0.169 0.000 1.180 185 Y CA 0.075 58.270 58.100 0.159 0.000 1.244 185 Y CB 1.252 39.861 38.460 0.249 0.000 1.125 185 Y HN 0.098 nan 8.280 nan 0.000 0.524 186 G N -1.574 107.338 108.800 0.186 0.000 2.708 186 G HA2 0.430 4.390 3.960 -0.000 0.000 0.289 186 G HA3 0.430 4.390 3.960 -0.000 0.000 0.289 186 G C -0.536 174.410 174.900 0.077 0.000 1.416 186 G CA -0.187 44.989 45.100 0.127 0.000 0.829 186 G HN -0.021 nan 8.290 nan 0.000 0.480 187 N N -1.551 117.186 118.700 0.061 0.000 3.442 187 N HA -0.241 4.499 4.740 -0.000 0.000 0.228 187 N C 1.073 176.612 175.510 0.048 0.000 0.169 187 N CA 2.337 55.412 53.050 0.042 0.000 3.732 187 N CB -1.516 36.988 38.487 0.029 0.000 1.127 187 N HN 1.341 nan 8.380 nan 0.000 0.241 188 S N 0.674 116.401 115.700 0.045 0.000 2.603 188 S HA 0.396 4.866 4.470 -0.000 0.000 0.268 188 S C 1.664 176.306 174.600 0.070 0.000 1.317 188 S CA 0.026 58.250 58.200 0.040 0.000 1.012 188 S CB 1.103 64.317 63.200 0.024 0.000 0.926 188 S HN 0.499 nan 8.310 nan 0.000 0.539 189 I N 0.726 121.329 120.570 0.055 0.000 2.286 189 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 189 I C 2.074 178.287 176.117 0.160 0.000 1.115 189 I CA 1.674 63.030 61.300 0.093 0.000 1.392 189 I CB -0.221 37.752 38.000 -0.045 0.000 1.065 189 I HN 0.779 nan 8.210 nan 0.000 0.418 190 E N 0.895 121.146 120.200 0.084 0.000 2.077 190 E HA -0.213 4.136 4.350 -0.000 0.000 0.193 190 E C 1.866 178.505 176.600 0.065 0.000 0.989 190 E CA 1.372 57.816 56.400 0.072 0.000 0.800 190 E CB -0.262 29.453 29.700 0.025 0.000 0.746 190 E HN 0.482 nan 8.360 nan 0.000 0.452 191 N N 0.329 119.062 118.700 0.054 0.000 2.142 191 N HA -0.077 4.662 4.740 -0.000 0.000 0.186 191 N C 1.529 177.115 175.510 0.126 0.000 1.023 191 N CA 0.879 53.950 53.050 0.034 0.000 0.852 191 N CB -0.120 38.385 38.487 0.030 0.000 0.998 191 N HN 0.106 nan 8.380 nan 0.000 0.424 192 R N 0.405 121.015 120.500 0.184 0.000 2.120 192 R HA 0.051 4.391 4.340 -0.000 0.000 0.234 192 R C 1.787 178.194 176.300 0.178 0.000 1.123 192 R CA 1.142 57.389 56.100 0.245 0.000 0.975 192 R CB -0.208 30.256 30.300 0.274 0.000 0.866 192 R HN 0.183 nan 8.270 nan 0.000 0.446 193 A N 0.857 123.766 122.820 0.149 0.000 2.119 193 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 193 A C 2.031 179.620 177.584 0.008 0.000 1.152 193 A CA 0.400 52.445 52.037 0.013 0.000 0.708 193 A CB -0.301 18.787 19.000 0.146 0.000 0.805 193 A HN 0.182 nan 8.150 nan 0.000 0.460 194 R N -1.226 119.306 120.500 0.054 0.000 2.096 194 R HA -0.200 4.140 4.340 -0.000 0.000 0.240 194 R C 1.863 178.226 176.300 0.105 0.000 1.139 194 R CA 2.043 58.153 56.100 0.018 0.000 0.952 194 R CB -0.457 29.754 30.300 -0.148 0.000 0.854 194 R HN 0.485 nan 8.270 nan 0.000 0.436 195 F N 1.237 121.184 119.950 -0.005 0.000 2.102 195 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 195 F C 1.890 177.539 175.800 -0.251 0.000 1.105 195 F CA 1.386 59.264 58.000 -0.202 0.000 1.239 195 F CB -0.734 37.825 39.000 -0.736 0.000 0.991 195 F HN 0.104 nan 8.300 nan 0.000 0.474 196 L N 0.684 121.683 121.223 -0.372 0.000 2.012 196 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 196 L C 2.224 178.881 176.870 -0.355 0.000 1.073 196 L CA 1.916 56.476 54.840 -0.466 0.000 0.748 196 L CB -0.978 40.887 42.059 -0.323 0.000 0.891 196 L HN 0.265 nan 8.230 nan 0.000 0.431 197 I N -0.601 119.844 120.570 -0.208 0.000 2.226 197 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 197 I C 2.404 178.435 176.117 -0.145 0.000 1.100 197 I CA 1.429 62.644 61.300 -0.142 0.000 1.374 197 I CB -0.364 37.591 38.000 -0.075 0.000 1.057 197 I HN 0.362 nan 8.210 nan 0.000 0.413 198 E N 0.286 120.405 120.200 -0.135 0.000 2.077 198 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 198 E C 2.346 178.838 176.600 -0.181 0.000 0.989 198 E CA 1.245 57.587 56.400 -0.096 0.000 0.800 198 E CB -0.059 29.649 29.700 0.012 0.000 0.746 198 E HN 0.268 nan 8.360 nan 0.000 0.452 199 V N 1.523 121.205 119.914 -0.386 0.000 2.287 199 V HA -0.287 3.832 4.120 -0.000 0.000 0.248 199 V C 2.250 178.151 176.094 -0.323 0.000 1.053 199 V CA 1.660 63.662 62.300 -0.496 0.000 1.027 199 V CB -0.404 30.818 31.823 -1.002 0.000 0.646 199 V HN 0.265 nan 8.190 nan 0.000 0.447 200 I N 0.013 120.411 120.570 -0.286 0.000 2.127 200 I HA -0.260 3.909 4.170 -0.000 0.000 0.241 200 I C 2.336 178.394 176.117 -0.098 0.000 1.075 200 I CA 1.790 62.983 61.300 -0.178 0.000 1.334 200 I CB -0.547 37.365 38.000 -0.147 0.000 1.040 200 I HN 0.321 nan 8.210 nan 0.000 0.405 201 D N 0.377 120.727 120.400 -0.083 0.000 2.123 201 D HA -0.234 4.406 4.640 -0.000 0.000 0.196 201 D C 2.075 178.367 176.300 -0.014 0.000 0.992 201 D CA 1.320 55.299 54.000 -0.035 0.000 0.833 201 D CB -0.217 40.566 40.800 -0.030 0.000 0.954 201 D HN 0.281 nan 8.370 nan 0.000 0.455 202 E N 0.278 120.462 120.200 -0.027 0.000 2.107 202 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 202 E C 2.070 178.690 176.600 0.033 0.000 0.982 202 E CA 0.315 56.721 56.400 0.011 0.000 0.809 202 E CB -0.092 29.619 29.700 0.020 0.000 0.756 202 E HN 0.002 nan 8.360 nan 0.000 0.459 203 V N 0.766 120.682 119.914 0.003 0.000 2.287 203 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 203 V C 2.338 178.487 176.094 0.091 0.000 1.053 203 V CA 2.241 64.551 62.300 0.017 0.000 1.027 203 V CB -0.452 31.323 31.823 -0.082 0.000 0.646 203 V HN 0.249 nan 8.190 nan 0.000 0.447 204 R N 0.037 120.581 120.500 0.073 0.000 2.091 204 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 204 R C 2.351 178.725 176.300 0.123 0.000 1.136 204 R CA 1.597 57.771 56.100 0.124 0.000 0.959 204 R CB -0.366 29.977 30.300 0.071 0.000 0.856 204 R HN 0.493 nan 8.270 nan 0.000 0.437 205 K N -0.040 120.411 120.400 0.084 0.000 2.281 205 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 205 K C 0.959 177.613 176.600 0.091 0.000 1.046 205 K CA 0.905 57.236 56.287 0.072 0.000 0.938 205 K CB 0.042 32.574 32.500 0.054 0.000 0.737 205 K HN 0.244 nan 8.250 nan 0.000 0.458 206 N N -1.151 117.630 118.700 0.136 0.000 2.200 206 N HA -0.000 4.739 4.740 -0.000 0.000 0.224 206 N C -1.105 174.569 175.510 0.273 0.000 1.179 206 N CA -0.011 53.134 53.050 0.160 0.000 0.877 206 N CB 0.775 39.348 38.487 0.143 0.000 1.072 206 N HN 0.202 nan 8.380 nan 0.000 0.519 207 W N 2.737 124.041 121.300 0.006 0.000 2.715 207 W HA 0.353 5.013 4.660 -0.001 0.000 0.331 207 W C -2.985 173.534 176.519 0.000 0.000 1.031 207 W CA -1.657 55.689 57.345 0.002 0.000 1.237 207 W CB 2.073 31.532 29.460 -0.002 0.000 1.378 207 W HN -0.169 nan 8.180 nan 0.000 0.454 208 P HA -0.140 nan 4.420 nan 0.000 0.262 208 P C 0.871 178.011 177.300 -0.267 0.000 1.182 208 P CA 0.898 63.782 63.100 -0.360 0.000 0.761 208 P CB 0.467 31.890 31.700 -0.462 0.000 0.795 209 E N 3.014 123.149 120.200 -0.108 0.000 2.331 209 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 209 E C 0.742 177.319 176.600 -0.038 0.000 1.008 209 E CA 1.034 57.414 56.400 -0.033 0.000 0.843 209 E CB -0.521 29.171 29.700 -0.013 0.000 0.761 209 E HN 0.401 nan 8.360 nan 0.000 0.507 210 N N 1.185 119.830 118.700 -0.091 0.000 2.270 210 N HA 0.022 4.762 4.740 -0.000 0.000 0.198 210 N C -0.369 175.095 175.510 -0.076 0.000 1.117 210 N CA -0.040 52.970 53.050 -0.066 0.000 0.845 210 N CB 0.309 38.754 38.487 -0.070 0.000 0.980 210 N HN 0.028 nan 8.380 nan 0.000 0.486 211 K N 1.318 121.640 120.400 -0.130 0.000 2.207 211 K HA 0.450 4.770 4.320 -0.000 0.000 0.255 211 K C -2.713 174.042 176.600 0.258 0.000 0.941 211 K CA -1.891 54.366 56.287 -0.050 0.000 0.825 211 K CB 2.137 34.391 32.500 -0.411 0.000 1.119 211 K HN 0.040 nan 8.250 nan 0.000 0.430 212 P HA 0.282 nan 4.420 nan 0.000 0.276 212 P C -0.562 176.915 177.300 0.294 0.000 1.244 212 P CA -0.241 63.033 63.100 0.290 0.000 0.801 212 P CB 0.767 32.618 31.700 0.252 0.000 1.006 213 I N 1.677 122.379 120.570 0.220 0.000 2.436 213 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 213 I C -0.190 176.101 176.117 0.290 0.000 1.010 213 I CA -0.715 60.628 61.300 0.071 0.000 1.098 213 I CB 0.923 38.928 38.000 0.008 0.000 1.266 213 I HN 0.086 nan 8.210 nan 0.000 0.434 214 F N 5.248 125.144 119.950 -0.090 0.000 2.440 214 F HA 0.628 5.155 4.527 -0.000 0.000 0.328 214 F C 0.185 175.918 175.800 -0.110 0.000 1.070 214 F CA -1.379 56.573 58.000 -0.081 0.000 1.011 214 F CB 1.799 40.753 39.000 -0.077 0.000 1.226 214 F HN -0.052 nan 8.300 nan 0.000 0.491 215 V N 2.348 122.306 119.914 0.074 0.000 2.531 215 V HA 0.438 4.557 4.120 -0.000 0.000 0.301 215 V C -0.243 175.827 176.094 -0.040 0.000 1.034 215 V CA -1.074 61.217 62.300 -0.016 0.000 0.865 215 V CB 1.899 33.684 31.823 -0.063 0.000 0.995 215 V HN 0.660 nan 8.190 nan 0.000 0.424 216 R N 3.602 124.073 120.500 -0.048 0.000 2.297 216 R HA 0.731 5.071 4.340 -0.000 0.000 0.308 216 R C -0.717 175.533 176.300 -0.085 0.000 1.029 216 R CA -0.271 55.773 56.100 -0.094 0.000 0.929 216 R CB 1.459 31.645 30.300 -0.191 0.000 1.046 216 R HN 0.714 nan 8.270 nan 0.000 0.461 217 V N 0.386 120.227 119.914 -0.121 0.000 2.914 217 V HA 0.568 4.688 4.120 -0.000 0.000 0.314 217 V C -0.628 175.352 176.094 -0.189 0.000 1.084 217 V CA -0.848 61.360 62.300 -0.154 0.000 0.963 217 V CB 2.292 34.031 31.823 -0.140 0.000 1.025 217 V HN 0.690 nan 8.190 nan 0.000 0.432 218 S N 2.270 117.797 115.700 -0.290 0.000 2.404 218 S HA 0.625 5.095 4.470 -0.000 0.000 0.309 218 S C 1.018 175.420 174.600 -0.330 0.000 1.076 218 S CA 0.158 58.194 58.200 -0.273 0.000 1.095 218 S CB 1.112 64.134 63.200 -0.296 0.000 0.972 218 S HN 1.365 nan 8.310 nan 0.000 0.484 219 A N 2.570 125.161 122.820 -0.381 0.000 2.206 219 A HA 0.149 4.469 4.320 -0.000 0.000 0.211 219 A C 0.577 177.810 177.584 -0.585 0.000 1.158 219 A CA 0.521 52.278 52.037 -0.466 0.000 0.761 219 A CB 0.073 18.730 19.000 -0.573 0.000 0.801 219 A HN 0.645 nan 8.150 nan 0.000 0.473 220 D N -1.777 118.260 120.400 -0.605 0.000 2.937 220 D HA 0.223 4.862 4.640 -0.000 0.000 0.215 220 D C -1.073 174.974 176.300 -0.421 0.000 1.274 220 D CA -0.396 53.232 54.000 -0.620 0.000 0.869 220 D CB 1.410 41.580 40.800 -1.051 0.000 1.675 220 D HN -0.077 nan 8.370 nan 0.000 0.538 221 D N 1.452 121.738 120.400 -0.191 0.000 2.350 221 D HA -0.002 4.638 4.640 -0.000 0.000 0.213 221 D C 0.169 176.558 176.300 0.147 0.000 1.031 221 D CA 0.301 54.325 54.000 0.040 0.000 0.861 221 D CB 0.089 40.940 40.800 0.085 0.000 0.926 221 D HN 0.459 nan 8.370 nan 0.000 0.520 222 Y N -0.796 119.542 120.300 0.064 0.000 3.589 222 Y HA -0.267 4.283 4.550 -0.000 0.000 0.218 222 Y C 0.204 176.136 175.900 0.053 0.000 1.234 222 Y CA 0.109 58.253 58.100 0.073 0.000 1.576 222 Y CB -1.978 36.532 38.460 0.083 0.000 1.487 222 Y HN 0.057 nan 8.280 nan 0.000 0.616 223 M N 0.227 119.904 119.600 0.128 0.000 2.322 223 M HA 0.362 4.841 4.480 -0.000 0.000 0.285 223 M C -0.542 175.790 176.300 0.054 0.000 1.119 223 M CA -1.093 54.260 55.300 0.089 0.000 0.953 223 M CB 1.604 34.248 32.600 0.075 0.000 1.701 223 M HN 0.139 nan 8.290 nan 0.000 0.479 224 E N 2.832 123.060 120.200 0.046 0.000 2.529 224 E HA 0.337 4.687 4.350 -0.000 0.000 0.259 224 E C 0.913 177.527 176.600 0.023 0.000 0.966 224 E CA 1.764 58.183 56.400 0.031 0.000 0.937 224 E CB 0.195 29.911 29.700 0.027 0.000 0.923 224 E HN 1.074 nan 8.360 nan 0.000 0.468 225 G N 2.597 111.408 108.800 0.018 0.000 2.176 225 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 225 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 225 G C 0.421 175.333 174.900 0.020 0.000 0.979 225 G CA 0.094 45.203 45.100 0.015 0.000 0.641 225 G HN 0.899 nan 8.290 nan 0.000 0.530 226 G N -0.739 108.076 108.800 0.025 0.000 2.671 226 G HA2 0.659 4.619 3.960 -0.000 0.000 0.275 226 G HA3 0.659 4.619 3.960 -0.000 0.000 0.275 226 G C 0.295 175.215 174.900 0.034 0.000 1.368 226 G CA -0.825 44.298 45.100 0.039 0.000 1.044 226 G HN 0.623 nan 8.290 nan 0.000 0.543 227 I N 1.556 122.160 120.570 0.056 0.000 2.710 227 I HA 0.102 4.272 4.170 -0.000 0.000 0.286 227 I C 0.007 176.093 176.117 -0.052 0.000 1.181 227 I CA -0.136 61.181 61.300 0.029 0.000 1.430 227 I CB 0.461 38.495 38.000 0.057 0.000 1.367 227 I HN 0.639 nan 8.210 nan 0.000 0.577 228 N N 4.832 123.494 118.700 -0.063 0.000 2.629 228 N HA 0.261 5.001 4.740 -0.000 0.000 0.279 228 N C 0.298 175.762 175.510 -0.075 0.000 1.344 228 N CA -0.847 52.153 53.050 -0.083 0.000 0.789 228 N CB 0.707 39.172 38.487 -0.037 0.000 1.508 228 N HN 0.429 nan 8.380 nan 0.000 0.516 229 I N 0.201 120.756 120.570 -0.026 0.000 2.264 229 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 229 I C 0.781 176.893 176.117 -0.010 0.000 1.111 229 I CA 1.695 63.005 61.300 0.016 0.000 1.382 229 I CB -0.536 37.563 38.000 0.165 0.000 1.060 229 I HN 0.520 nan 8.210 nan 0.000 0.418 230 D N -0.173 120.215 120.400 -0.020 0.000 2.117 230 D HA -0.231 4.408 4.640 -0.000 0.000 0.197 230 D C 2.202 178.447 176.300 -0.093 0.000 0.987 230 D CA 1.466 55.441 54.000 -0.042 0.000 0.829 230 D CB -0.338 40.440 40.800 -0.037 0.000 0.961 230 D HN 0.399 nan 8.370 nan 0.000 0.460 231 M N -0.338 119.191 119.600 -0.119 0.000 2.086 231 M HA -0.198 4.281 4.480 -0.000 0.000 0.261 231 M C 2.018 178.156 176.300 -0.271 0.000 1.067 231 M CA 1.223 56.382 55.300 -0.235 0.000 1.116 231 M CB 0.026 32.509 32.600 -0.195 0.000 1.348 231 M HN -0.040 nan 8.290 nan 0.000 0.407 232 M N -0.082 119.465 119.600 -0.088 0.000 2.159 232 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 232 M C 1.719 178.023 176.300 0.005 0.000 1.063 232 M CA 1.570 56.887 55.300 0.028 0.000 1.110 232 M CB -0.639 31.956 32.600 -0.009 0.000 1.374 232 M HN 0.156 nan 8.290 nan 0.000 0.411 233 V N 0.189 120.084 119.914 -0.032 0.000 2.282 233 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 233 V C 2.355 178.426 176.094 -0.038 0.000 1.057 233 V CA 2.380 64.666 62.300 -0.024 0.000 1.032 233 V CB -0.911 30.897 31.823 -0.024 0.000 0.645 233 V HN 0.606 nan 8.190 nan 0.000 0.447 234 E N -0.996 119.144 120.200 -0.101 0.000 2.077 234 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 234 E C 2.227 178.794 176.600 -0.055 0.000 0.989 234 E CA 1.652 57.980 56.400 -0.120 0.000 0.800 234 E CB -0.180 29.394 29.700 -0.210 0.000 0.746 234 E HN 0.685 nan 8.360 nan 0.000 0.452 235 Y N 0.413 120.696 120.300 -0.029 0.000 2.145 235 Y HA -0.217 4.332 4.550 -0.000 0.000 0.286 235 Y C 2.254 178.130 175.900 -0.040 0.000 1.145 235 Y CA 0.731 58.811 58.100 -0.033 0.000 1.148 235 Y CB -0.329 38.108 38.460 -0.039 0.000 0.981 235 Y HN 0.182 nan 8.280 nan 0.000 0.507 236 I N 0.119 120.760 120.570 0.118 0.000 2.286 236 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 236 I C 1.739 177.871 176.117 0.025 0.000 1.115 236 I CA 1.147 62.474 61.300 0.044 0.000 1.392 236 I CB -1.217 36.791 38.000 0.015 0.000 1.065 236 I HN 0.279 nan 8.210 nan 0.000 0.418 237 N N 0.816 119.528 118.700 0.021 0.000 2.289 237 N HA -0.135 4.604 4.740 -0.000 0.000 0.184 237 N C 1.834 177.353 175.510 0.014 0.000 1.016 237 N CA 1.105 54.160 53.050 0.009 0.000 0.872 237 N CB -0.242 38.243 38.487 -0.003 0.000 0.973 237 N HN 0.408 nan 8.380 nan 0.000 0.433 238 M N -0.074 119.546 119.600 0.034 0.000 2.394 238 M HA 0.027 4.507 4.480 -0.000 0.000 0.264 238 M C 1.604 177.912 176.300 0.013 0.000 1.073 238 M CA 1.002 56.321 55.300 0.031 0.000 1.111 238 M CB 0.004 32.643 32.600 0.065 0.000 1.401 238 M HN 0.160 nan 8.290 nan 0.000 0.448 239 I N -2.760 117.814 120.570 0.007 0.000 4.227 239 I HA 0.095 4.264 4.170 -0.000 0.000 0.334 239 I C 1.763 177.873 176.117 -0.011 0.000 1.341 239 I CA -0.167 61.126 61.300 -0.013 0.000 1.123 239 I CB -0.232 37.747 38.000 -0.034 0.000 1.097 239 I HN 0.092 nan 8.210 nan 0.000 0.399 240 K N 0.875 121.272 120.400 -0.005 0.000 2.209 240 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 240 K C 0.601 177.201 176.600 -0.001 0.000 1.048 240 K CA 1.583 57.866 56.287 -0.006 0.000 0.940 240 K CB -0.422 32.074 32.500 -0.006 0.000 0.729 240 K HN 0.300 nan 8.250 nan 0.000 0.451 241 D N 1.219 121.619 120.400 0.001 0.000 2.363 241 D HA -0.009 4.630 4.640 -0.000 0.000 0.226 241 D C 0.910 177.216 176.300 0.009 0.000 1.020 241 D CA 0.770 54.773 54.000 0.005 0.000 0.892 241 D CB 0.372 41.175 40.800 0.004 0.000 0.900 241 D HN 0.414 nan 8.370 nan 0.000 0.531 242 K N -0.101 120.303 120.400 0.006 0.000 2.450 242 K HA 0.124 4.444 4.320 -0.000 0.000 0.206 242 K C 0.522 177.135 176.600 0.021 0.000 1.148 242 K CA 0.066 56.360 56.287 0.011 0.000 1.014 242 K CB 2.010 34.506 32.500 -0.006 0.000 0.966 242 K HN -0.016 nan 8.250 nan 0.000 0.566 243 V N -2.280 117.645 119.914 0.018 0.000 3.074 243 V HA 0.401 4.521 4.120 -0.000 0.000 0.314 243 V C -0.347 175.773 176.094 0.044 0.000 1.117 243 V CA -0.809 61.512 62.300 0.036 0.000 1.014 243 V CB 2.220 34.050 31.823 0.011 0.000 1.057 243 V HN -0.078 nan 8.190 nan 0.000 0.438 244 D N 0.544 120.995 120.400 0.086 0.000 2.380 244 D HA 0.309 4.948 4.640 -0.000 0.000 0.212 244 D C 0.023 176.309 176.300 -0.024 0.000 1.021 244 D CA 0.962 55.010 54.000 0.080 0.000 0.884 244 D CB 1.831 42.746 40.800 0.191 0.000 1.001 244 D HN 0.502 nan 8.370 nan 0.000 0.506 245 L N 0.819 121.969 121.223 -0.121 0.000 2.591 245 L HA 0.266 4.606 4.340 -0.000 0.000 0.257 245 L C -2.040 174.634 176.870 -0.326 0.000 0.935 245 L CA -0.657 53.971 54.840 -0.355 0.000 0.873 245 L CB 2.483 44.033 42.059 -0.848 0.000 1.397 245 L HN -0.316 nan 8.230 nan 0.000 0.414 246 I N 3.138 123.560 120.570 -0.247 0.000 2.321 246 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 246 I C -0.402 175.600 176.117 -0.191 0.000 0.998 246 I CA -0.203 60.993 61.300 -0.174 0.000 1.227 246 I CB 1.111 39.048 38.000 -0.106 0.000 1.368 246 I HN 0.544 nan 8.210 nan 0.000 0.466 247 D N 7.154 127.457 120.400 -0.161 0.000 2.411 247 D HA 0.211 4.851 4.640 -0.000 0.000 0.225 247 D C -0.627 175.615 176.300 -0.097 0.000 1.156 247 D CA -0.179 53.746 54.000 -0.125 0.000 0.874 247 D CB 0.897 41.656 40.800 -0.068 0.000 1.034 247 D HN 0.152 nan 8.370 nan 0.000 0.502 248 V N 3.551 123.417 119.914 -0.079 0.000 2.385 248 V HA 0.378 4.498 4.120 -0.000 0.000 0.269 248 V C 0.691 176.760 176.094 -0.042 0.000 1.043 248 V CA -0.326 61.937 62.300 -0.062 0.000 0.906 248 V CB 0.863 32.669 31.823 -0.028 0.000 0.995 248 V HN 0.540 nan 8.190 nan 0.000 0.467 249 S N 3.389 119.059 115.700 -0.050 0.000 2.921 249 S HA 0.932 5.402 4.470 -0.000 0.000 0.315 249 S C -0.295 174.289 174.600 -0.027 0.000 1.087 249 S CA 0.170 58.384 58.200 0.023 0.000 0.877 249 S CB 2.063 65.363 63.200 0.166 0.000 1.340 249 S HN 1.135 nan 8.310 nan 0.000 0.622 250 S N -0.866 114.897 115.700 0.104 0.000 2.587 250 S HA 0.749 5.219 4.470 -0.000 0.000 0.269 250 S C 0.058 174.827 174.600 0.281 0.000 1.154 250 S CA 0.084 58.324 58.200 0.066 0.000 0.824 250 S CB 0.475 63.699 63.200 0.040 0.000 1.118 250 S HN 2.347 nan 8.310 nan 0.000 0.462 251 G N 0.118 109.101 108.800 0.305 0.000 2.782 251 G HA2 0.359 4.319 3.960 -0.000 0.000 0.228 251 G HA3 0.359 4.319 3.960 -0.000 0.000 0.228 251 G C 0.964 176.031 174.900 0.278 0.000 1.372 251 G CA 0.913 46.222 45.100 0.348 0.000 0.862 251 G HN 2.701 nan 8.290 nan 0.000 0.547 252 G N -2.466 106.412 108.800 0.131 0.000 2.232 252 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.226 252 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.226 252 G C 1.387 176.211 174.900 -0.128 0.000 0.996 252 G CA 1.149 46.246 45.100 -0.004 0.000 0.626 252 G HN 1.925 nan 8.290 nan 0.000 0.509 253 L N 0.212 121.356 121.223 -0.133 0.000 2.044 253 L HA 0.575 4.915 4.340 -0.000 0.000 0.205 253 L C 1.035 177.784 176.870 -0.201 0.000 1.075 253 L CA 1.850 56.498 54.840 -0.318 0.000 0.747 253 L CB -0.064 41.762 42.059 -0.388 0.000 0.903 253 L HN 0.398 nan 8.230 nan 0.000 0.435 254 L N -1.293 119.870 121.223 -0.099 0.000 2.376 254 L HA 0.301 4.641 4.340 -0.000 0.000 0.258 254 L C -0.390 176.466 176.870 -0.025 0.000 1.013 254 L CA -0.747 54.052 54.840 -0.069 0.000 0.822 254 L CB 1.868 43.898 42.059 -0.049 0.000 1.388 254 L HN -0.104 nan 8.230 nan 0.000 0.413 255 N N 0.279 118.967 118.700 -0.021 0.000 2.468 255 N HA 0.350 5.090 4.740 -0.000 0.000 0.265 255 N C -1.266 174.244 175.510 0.000 0.000 1.199 255 N CA -0.041 53.004 53.050 -0.008 0.000 0.928 255 N CB 0.844 39.329 38.487 -0.004 0.000 1.059 255 N HN 0.127 nan 8.380 nan 0.000 0.467 256 V N 1.717 121.627 119.914 -0.006 0.000 2.808 256 V HA 0.172 4.292 4.120 -0.000 0.000 0.308 256 V C -0.885 175.172 176.094 -0.062 0.000 1.099 256 V CA -1.010 61.284 62.300 -0.010 0.000 0.920 256 V CB 2.231 34.074 31.823 0.034 0.000 1.014 256 V HN 0.555 nan 8.190 nan 0.000 0.425 257 D N 4.368 124.733 120.400 -0.058 0.000 2.316 257 D HA 0.539 5.179 4.640 -0.000 0.000 0.245 257 D C -0.118 176.103 176.300 -0.131 0.000 1.171 257 D CA 0.276 54.227 54.000 -0.082 0.000 0.856 257 D CB 1.522 42.293 40.800 -0.048 0.000 1.090 257 D HN 0.643 nan 8.370 nan 0.000 0.476 258 I N -0.788 119.657 120.570 -0.209 0.000 2.957 258 I HA 0.486 4.656 4.170 -0.000 0.000 0.310 258 I C -0.084 175.922 176.117 -0.184 0.000 1.063 258 I CA -1.163 59.976 61.300 -0.268 0.000 1.033 258 I CB 1.829 39.464 38.000 -0.608 0.000 1.230 258 I HN -0.130 nan 8.210 nan 0.000 0.447 259 N N 3.681 122.326 118.700 -0.092 0.000 2.416 259 N HA 0.336 5.076 4.740 -0.000 0.000 0.265 259 N C -1.239 174.199 175.510 -0.120 0.000 1.195 259 N CA 0.042 53.095 53.050 0.005 0.000 0.943 259 N CB 0.061 38.651 38.487 0.172 0.000 1.115 259 N HN 0.576 nan 8.380 nan 0.000 0.481 260 L N 4.922 126.019 121.223 -0.209 0.000 2.295 260 L HA 0.491 4.831 4.340 -0.000 0.000 0.285 260 L C -0.678 176.097 176.870 -0.159 0.000 1.035 260 L CA -0.969 53.565 54.840 -0.510 0.000 0.806 260 L CB 0.516 42.286 42.059 -0.482 0.000 1.214 260 L HN 0.574 nan 8.230 nan 0.000 0.426 261 Y N 2.029 122.241 120.300 -0.146 0.000 2.713 261 Y HA 0.571 5.121 4.550 -0.000 0.000 0.335 261 Y C -3.047 172.930 175.900 0.129 0.000 1.222 261 Y CA -3.181 54.925 58.100 0.009 0.000 1.061 261 Y CB 0.356 38.834 38.460 0.030 0.000 1.314 261 Y HN 0.270 nan 8.280 nan 0.000 0.453 262 P HA 0.254 nan 4.420 nan 0.000 0.267 262 P C 0.659 178.123 177.300 0.274 0.000 1.209 262 P CA 1.972 65.213 63.100 0.234 0.000 0.763 262 P CB 0.693 32.507 31.700 0.190 0.000 0.816 263 G N 3.039 111.938 108.800 0.164 0.000 2.147 263 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 263 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 263 G C 0.627 175.544 174.900 0.028 0.000 1.005 263 G CA 0.452 45.612 45.100 0.099 0.000 0.713 263 G HN 0.682 nan 8.290 nan 0.000 0.515 264 Y N -1.295 118.802 120.300 -0.339 0.000 2.569 264 Y HA 0.203 4.753 4.550 -0.000 0.000 0.293 264 Y C 2.058 177.863 175.900 -0.159 0.000 1.144 264 Y CA 1.571 59.293 58.100 -0.629 0.000 1.321 264 Y CB 0.097 37.907 38.460 -1.084 0.000 0.982 264 Y HN 0.415 nan 8.280 nan 0.000 0.558 265 Q N -0.112 119.373 119.800 -0.524 0.000 2.247 265 Q HA 0.152 4.492 4.340 -0.000 0.000 0.211 265 Q C 1.702 177.651 176.000 -0.086 0.000 0.861 265 Q CA 0.057 55.726 55.803 -0.223 0.000 0.949 265 Q CB 0.811 29.375 28.738 -0.291 0.000 1.115 265 Q HN 0.432 nan 8.270 nan 0.000 0.507 266 V N 1.094 120.947 119.914 -0.102 0.000 2.427 266 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 266 V C 2.033 178.094 176.094 -0.055 0.000 1.051 266 V CA 1.642 63.914 62.300 -0.047 0.000 1.048 266 V CB -0.275 31.541 31.823 -0.011 0.000 0.666 266 V HN 0.301 nan 8.190 nan 0.000 0.456 267 K N -0.749 119.576 120.400 -0.125 0.000 2.147 267 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 267 K C 2.138 178.664 176.600 -0.123 0.000 1.049 267 K CA 1.644 57.843 56.287 -0.147 0.000 0.936 267 K CB -0.334 32.044 32.500 -0.204 0.000 0.722 267 K HN 0.491 nan 8.250 nan 0.000 0.446 268 Y N 0.758 121.046 120.300 -0.021 0.000 2.181 268 Y HA -0.166 4.384 4.550 -0.001 0.000 0.288 268 Y C 2.519 178.392 175.900 -0.044 0.000 1.146 268 Y CA 0.945 59.023 58.100 -0.038 0.000 1.164 268 Y CB -0.830 37.596 38.460 -0.056 0.000 0.982 268 Y HN 0.061 nan 8.280 nan 0.000 0.515 269 A N -0.084 122.794 122.820 0.097 0.000 1.898 269 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 269 A C 2.215 179.805 177.584 0.010 0.000 1.181 269 A CA 1.820 53.875 52.037 0.029 0.000 0.620 269 A CB -0.695 18.304 19.000 -0.002 0.000 0.819 269 A HN 0.518 nan 8.150 nan 0.000 0.442 270 E N -0.844 119.359 120.200 0.006 0.000 2.072 270 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 270 E C 1.936 178.539 176.600 0.004 0.000 0.985 270 E CA 1.504 57.903 56.400 -0.002 0.000 0.801 270 E CB -0.098 29.598 29.700 -0.007 0.000 0.750 270 E HN 0.541 nan 8.360 nan 0.000 0.452 271 T N 1.136 115.699 114.554 0.015 0.000 2.708 271 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 271 T C 1.875 176.586 174.700 0.018 0.000 1.037 271 T CA 1.274 63.386 62.100 0.020 0.000 1.146 271 T CB -0.170 68.722 68.868 0.039 0.000 0.865 271 T HN 0.174 nan 8.240 nan 0.000 0.435 272 I N 0.854 121.438 120.570 0.024 0.000 2.226 272 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 272 I C 2.616 178.729 176.117 -0.007 0.000 1.100 272 I CA 1.321 62.625 61.300 0.006 0.000 1.374 272 I CB -0.306 37.694 38.000 0.001 0.000 1.057 272 I HN 0.193 nan 8.210 nan 0.000 0.413 273 K N 1.373 121.766 120.400 -0.011 0.000 2.032 273 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 273 K C 2.112 178.705 176.600 -0.012 0.000 1.048 273 K CA 1.628 57.904 56.287 -0.018 0.000 0.927 273 K CB 0.055 32.542 32.500 -0.020 0.000 0.712 273 K HN 0.207 nan 8.250 nan 0.000 0.441 274 K N -0.129 120.267 120.400 -0.007 0.000 2.044 274 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 274 K C 2.325 178.922 176.600 -0.005 0.000 1.049 274 K CA 1.198 57.483 56.287 -0.005 0.000 0.945 274 K CB -0.015 32.483 32.500 -0.003 0.000 0.724 274 K HN 0.096 nan 8.250 nan 0.000 0.440 275 R N -0.032 120.466 120.500 -0.003 0.000 2.115 275 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 275 R C 2.063 178.359 176.300 -0.007 0.000 1.100 275 R CA 1.124 57.221 56.100 -0.005 0.000 0.980 275 R CB -0.085 30.213 30.300 -0.003 0.000 0.875 275 R HN 0.242 nan 8.270 nan 0.000 0.445 276 C N -0.445 118.850 119.300 -0.008 0.000 2.912 276 C HA 0.228 4.688 4.460 -0.000 0.000 0.274 276 C C 0.433 175.417 174.990 -0.010 0.000 1.248 276 C CA -0.763 58.249 59.018 -0.009 0.000 1.694 276 C CB -1.058 26.676 27.740 -0.010 0.000 2.024 276 C HN 0.571 nan 8.230 nan 0.000 0.605 277 N N 0.569 119.262 118.700 -0.011 0.000 2.727 277 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 277 N C -0.807 174.694 175.510 -0.015 0.000 1.040 277 N CA 0.479 53.523 53.050 -0.011 0.000 0.712 277 N CB -1.036 37.447 38.487 -0.007 0.000 0.912 277 N HN 0.737 nan 8.380 nan 0.000 0.545 278 I N -0.218 120.338 120.570 -0.023 0.000 2.769 278 I HA 0.351 4.520 4.170 -0.000 0.000 0.298 278 I C -0.248 175.840 176.117 -0.048 0.000 1.128 278 I CA -1.006 60.275 61.300 -0.033 0.000 1.031 278 I CB 1.226 39.204 38.000 -0.036 0.000 1.235 278 I HN -0.009 nan 8.210 nan 0.000 0.423 279 K N 3.553 123.915 120.400 -0.064 0.000 2.355 279 K HA 0.316 4.636 4.320 -0.000 0.000 0.270 279 K C -0.440 176.081 176.600 -0.132 0.000 1.003 279 K CA 0.062 56.295 56.287 -0.090 0.000 0.957 279 K CB 0.672 33.111 32.500 -0.101 0.000 0.939 279 K HN 0.684 nan 8.250 nan 0.000 0.482 280 T N -2.048 112.430 114.554 -0.125 0.000 2.896 280 T HA 0.463 4.813 4.350 -0.000 0.000 0.297 280 T C -0.517 174.097 174.700 -0.144 0.000 1.108 280 T CA -1.079 60.938 62.100 -0.139 0.000 1.004 280 T CB 1.653 70.472 68.868 -0.082 0.000 1.159 280 T HN 0.495 nan 8.240 nan 0.000 0.499 281 S N 0.418 116.028 115.700 -0.150 0.000 2.503 281 S HA 0.826 5.296 4.470 -0.000 0.000 0.301 281 S C -0.241 174.317 174.600 -0.070 0.000 1.087 281 S CA -0.858 57.277 58.200 -0.108 0.000 1.042 281 S CB 1.315 64.445 63.200 -0.116 0.000 1.043 281 S HN 1.366 nan 8.310 nan 0.000 0.489 282 A N 1.859 124.649 122.820 -0.050 0.000 2.324 282 A HA 0.885 5.205 4.320 -0.000 0.000 0.330 282 A C -0.538 177.019 177.584 -0.045 0.000 1.165 282 A CA -0.912 51.099 52.037 -0.042 0.000 0.813 282 A CB 1.298 20.279 19.000 -0.032 0.000 1.197 282 A HN 1.470 nan 8.150 nan 0.000 0.484 283 V N 0.632 120.514 119.914 -0.054 0.000 3.048 283 V HA 0.834 4.954 4.120 -0.000 0.000 0.303 283 V C -0.258 175.783 176.094 -0.089 0.000 1.214 283 V CA 0.784 63.056 62.300 -0.048 0.000 0.984 283 V CB 2.175 33.989 31.823 -0.015 0.000 1.054 283 V HN 2.423 nan 8.190 nan 0.000 0.430 284 G N 4.745 113.522 108.800 -0.038 0.000 2.781 284 G HA2 0.181 4.141 3.960 -0.000 0.000 0.468 284 G HA3 0.181 4.141 3.960 -0.000 0.000 0.468 284 G C -0.386 174.597 174.900 0.139 0.000 1.186 284 G CA -0.325 44.781 45.100 0.010 0.000 1.220 284 G HN 1.778 nan 8.290 nan 0.000 0.564 285 L N -0.145 121.177 121.223 0.165 0.000 3.865 285 L HA -0.213 4.127 4.340 -0.000 0.000 0.408 285 L C 0.722 177.652 176.870 0.100 0.000 1.209 285 L CA 0.651 55.573 54.840 0.137 0.000 0.940 285 L CB -1.121 41.037 42.059 0.166 0.000 1.971 285 L HN 0.637 nan 8.230 nan 0.000 0.899 286 I N -0.102 120.501 120.570 0.056 0.000 2.325 286 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 286 I C 1.404 177.531 176.117 0.018 0.000 1.019 286 I CA 0.714 62.038 61.300 0.040 0.000 1.302 286 I CB 1.357 39.356 38.000 -0.001 0.000 1.401 286 I HN 0.258 nan 8.210 nan 0.000 0.485 287 T N -0.691 113.918 114.554 0.091 0.000 2.992 287 T HA 0.092 4.442 4.350 -0.000 0.000 0.255 287 T C 0.640 175.561 174.700 0.368 0.000 0.938 287 T CA 0.067 62.254 62.100 0.145 0.000 0.895 287 T CB 0.184 69.139 68.868 0.144 0.000 1.221 287 T HN 0.559 nan 8.240 nan 0.000 0.512 288 T N -0.205 114.543 114.554 0.323 0.000 2.902 288 T HA 0.424 4.773 4.350 -0.000 0.000 0.283 288 T C 1.025 175.993 174.700 0.448 0.000 1.009 288 T CA -0.609 61.701 62.100 0.349 0.000 1.051 288 T CB 2.198 71.178 68.868 0.187 0.000 0.999 288 T HN 0.183 nan 8.240 nan 0.000 0.474 289 Q N 0.580 120.565 119.800 0.308 0.000 2.135 289 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 289 Q C 2.008 178.100 176.000 0.154 0.000 0.981 289 Q CA 2.065 57.977 55.803 0.182 0.000 0.856 289 Q CB -0.088 28.563 28.738 -0.144 0.000 0.902 289 Q HN 0.948 nan 8.270 nan 0.000 0.425 290 E N -0.203 120.066 120.200 0.115 0.000 2.051 290 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 290 E C 1.990 178.647 176.600 0.095 0.000 0.991 290 E CA 1.212 57.662 56.400 0.083 0.000 0.799 290 E CB -0.162 29.578 29.700 0.066 0.000 0.748 290 E HN 0.386 nan 8.360 nan 0.000 0.449 291 L N 0.741 122.034 121.223 0.118 0.000 2.093 291 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 291 L C 2.241 179.173 176.870 0.102 0.000 1.085 291 L CA 2.050 56.952 54.840 0.103 0.000 0.755 291 L CB -0.728 41.396 42.059 0.108 0.000 0.904 291 L HN 0.211 nan 8.230 nan 0.000 0.435 292 A N -0.578 122.329 122.820 0.145 0.000 1.908 292 A HA -0.239 4.080 4.320 -0.000 0.000 0.218 292 A C 2.172 179.815 177.584 0.098 0.000 1.181 292 A CA 1.945 54.061 52.037 0.131 0.000 0.627 292 A CB -0.652 18.489 19.000 0.235 0.000 0.818 292 A HN 0.619 nan 8.150 nan 0.000 0.445 293 E N -0.820 119.438 120.200 0.096 0.000 2.110 293 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 293 E C 2.102 178.728 176.600 0.043 0.000 0.988 293 E CA 0.949 57.381 56.400 0.054 0.000 0.804 293 E CB -0.139 29.583 29.700 0.037 0.000 0.745 293 E HN 0.665 nan 8.360 nan 0.000 0.458 294 E N 1.331 121.560 120.200 0.049 0.000 2.077 294 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 294 E C 2.062 178.682 176.600 0.034 0.000 0.989 294 E CA 0.889 57.313 56.400 0.040 0.000 0.800 294 E CB -0.098 29.629 29.700 0.044 0.000 0.746 294 E HN 0.275 nan 8.360 nan 0.000 0.452 295 I N 0.722 121.315 120.570 0.038 0.000 2.163 295 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 295 I C 2.605 178.734 176.117 0.020 0.000 1.085 295 I CA 0.961 62.277 61.300 0.027 0.000 1.347 295 I CB -0.235 37.780 38.000 0.025 0.000 1.044 295 I HN 0.107 nan 8.210 nan 0.000 0.408 296 L N -0.463 120.774 121.223 0.023 0.000 2.072 296 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 296 L C 2.609 179.489 176.870 0.017 0.000 1.079 296 L CA 1.161 56.012 54.840 0.019 0.000 0.752 296 L CB -0.521 41.552 42.059 0.024 0.000 0.906 296 L HN 0.134 nan 8.230 nan 0.000 0.436 297 S N -0.362 115.350 115.700 0.019 0.000 2.406 297 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 297 S C 1.469 176.078 174.600 0.015 0.000 1.020 297 S CA 1.047 59.258 58.200 0.018 0.000 0.965 297 S CB -0.396 62.816 63.200 0.019 0.000 0.798 297 S HN 0.463 nan 8.310 nan 0.000 0.488 298 N N 0.910 119.619 118.700 0.016 0.000 2.449 298 N HA 0.064 4.804 4.740 -0.000 0.000 0.191 298 N C -0.605 174.910 175.510 0.009 0.000 1.161 298 N CA 0.006 53.063 53.050 0.013 0.000 0.863 298 N CB 0.093 38.589 38.487 0.014 0.000 0.980 298 N HN 0.329 nan 8.380 nan 0.000 0.458 299 E N -0.685 119.520 120.200 0.008 0.000 2.476 299 E HA -0.277 4.073 4.350 -0.000 0.000 0.251 299 E C 0.373 176.973 176.600 0.000 0.000 1.130 299 E CA 0.133 56.535 56.400 0.004 0.000 0.736 299 E CB -0.907 28.795 29.700 0.004 0.000 1.298 299 E HN 0.507 nan 8.360 nan 0.000 0.400 300 R N -0.117 120.384 120.500 0.001 0.000 2.200 300 R HA 0.289 4.628 4.340 -0.000 0.000 0.208 300 R C 0.853 177.147 176.300 -0.009 0.000 1.033 300 R CA 1.106 57.205 56.100 -0.002 0.000 1.000 300 R CB 0.497 30.798 30.300 0.003 0.000 0.906 300 R HN 0.205 nan 8.270 nan 0.000 0.462 301 A N -0.031 122.783 122.820 -0.011 0.000 2.599 301 A HA 0.326 4.645 4.320 -0.000 0.000 0.290 301 A C -1.210 176.361 177.584 -0.022 0.000 1.101 301 A CA -0.767 51.255 52.037 -0.024 0.000 0.674 301 A CB 1.320 20.303 19.000 -0.028 0.000 1.277 301 A HN 0.009 nan 8.150 nan 0.000 0.419 302 D N -0.499 119.879 120.400 -0.037 0.000 2.338 302 D HA 0.318 4.958 4.640 -0.000 0.000 0.208 302 D C 0.060 176.350 176.300 -0.018 0.000 0.997 302 D CA 0.777 54.760 54.000 -0.027 0.000 0.880 302 D CB 0.253 41.026 40.800 -0.044 0.000 0.980 302 D HN 0.371 nan 8.370 nan 0.000 0.509 303 L N 0.496 121.699 121.223 -0.033 0.000 2.354 303 L HA 0.548 4.888 4.340 -0.000 0.000 0.264 303 L C -1.019 175.838 176.870 -0.021 0.000 1.008 303 L CA -1.105 53.727 54.840 -0.014 0.000 0.819 303 L CB 2.851 44.903 42.059 -0.012 0.000 1.339 303 L HN -0.279 nan 8.230 nan 0.000 0.420 304 V N 1.561 121.466 119.914 -0.015 0.000 2.384 304 V HA 0.619 4.739 4.120 -0.000 0.000 0.287 304 V C 0.090 176.145 176.094 -0.064 0.000 1.020 304 V CA -0.520 61.757 62.300 -0.039 0.000 0.850 304 V CB 1.595 33.396 31.823 -0.037 0.000 0.987 304 V HN 0.821 nan 8.190 nan 0.000 0.436 305 A N 6.668 129.451 122.820 -0.062 0.000 2.290 305 A HA 0.863 5.182 4.320 -0.000 0.000 0.310 305 A C -0.724 176.798 177.584 -0.103 0.000 1.202 305 A CA -0.437 51.563 52.037 -0.061 0.000 0.837 305 A CB 0.474 19.462 19.000 -0.021 0.000 1.139 305 A HN 0.804 nan 8.150 nan 0.000 0.509 306 L N 3.051 124.187 121.223 -0.145 0.000 2.341 306 L HA 0.593 4.932 4.340 -0.000 0.000 0.278 306 L C 1.105 177.924 176.870 -0.084 0.000 1.005 306 L CA -0.471 54.258 54.840 -0.184 0.000 0.818 306 L CB 2.014 43.837 42.059 -0.392 0.000 1.259 306 L HN 0.885 nan 8.230 nan 0.000 0.418 307 G N 1.604 110.383 108.800 -0.034 0.000 2.534 307 G HA2 0.077 4.037 3.960 -0.000 0.000 0.224 307 G HA3 0.077 4.037 3.960 -0.000 0.000 0.224 307 G C 1.225 176.142 174.900 0.029 0.000 1.822 307 G CA -0.145 44.971 45.100 0.026 0.000 0.805 307 G HN 0.554 nan 8.290 nan 0.000 0.649 308 R N 0.304 120.828 120.500 0.041 0.000 2.105 308 R HA -0.043 4.296 4.340 -0.000 0.000 0.239 308 R C 2.380 178.703 176.300 0.038 0.000 1.135 308 R CA 1.464 57.596 56.100 0.053 0.000 0.967 308 R CB -0.141 30.195 30.300 0.060 0.000 0.861 308 R HN 0.407 nan 8.270 nan 0.000 0.442 309 E N 1.018 121.218 120.200 0.000 0.000 2.118 309 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 309 E C 1.602 178.203 176.600 0.002 0.000 0.992 309 E CA 1.177 57.575 56.400 -0.003 0.000 0.804 309 E CB -0.117 29.530 29.700 -0.089 0.000 0.741 309 E HN 0.290 nan 8.360 nan 0.000 0.458 310 L N -0.057 121.143 121.223 -0.039 0.000 2.395 310 L HA -0.025 4.314 4.340 -0.000 0.000 0.218 310 L C 2.106 178.997 176.870 0.034 0.000 1.130 310 L CA 0.207 55.043 54.840 -0.006 0.000 0.826 310 L CB -0.175 41.861 42.059 -0.039 0.000 0.941 310 L HN 0.220 nan 8.230 nan 0.000 0.451 311 L N -0.095 121.165 121.223 0.062 0.000 2.044 311 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 311 L C 2.798 179.713 176.870 0.076 0.000 1.075 311 L CA 1.384 56.282 54.840 0.096 0.000 0.747 311 L CB -0.520 41.611 42.059 0.119 0.000 0.903 311 L HN 0.372 nan 8.230 nan 0.000 0.435 312 R N -0.289 120.254 120.500 0.072 0.000 2.200 312 R HA -0.040 4.300 4.340 -0.000 0.000 0.208 312 R C 0.642 176.984 176.300 0.070 0.000 1.033 312 R CA 0.964 57.104 56.100 0.068 0.000 1.000 312 R CB -0.190 30.154 30.300 0.072 0.000 0.906 312 R HN 0.159 nan 8.270 nan 0.000 0.462 313 N N 0.834 119.590 118.700 0.094 0.000 2.726 313 N HA 0.192 4.932 4.740 -0.000 0.000 0.253 313 N C -2.203 173.390 175.510 0.138 0.000 1.530 313 N CA -2.271 50.866 53.050 0.145 0.000 0.772 313 N CB 1.515 40.154 38.487 0.253 0.000 1.220 313 N HN -0.081 nan 8.380 nan 0.000 0.508 314 P HA -0.082 nan 4.420 nan 0.000 0.220 314 P C 0.203 177.650 177.300 0.245 0.000 1.148 314 P CA 0.999 64.148 63.100 0.083 0.000 0.803 314 P CB 0.103 31.798 31.700 -0.008 0.000 0.782 315 Y N -2.692 117.563 120.300 -0.075 0.000 2.583 315 Y HA 0.161 4.711 4.550 -0.000 0.000 0.294 315 Y C 1.867 177.435 175.900 -0.553 0.000 1.170 315 Y CA -1.915 56.002 58.100 -0.305 0.000 1.265 315 Y CB -1.552 36.697 38.460 -0.351 0.000 1.119 315 Y HN -0.018 nan 8.280 nan 0.000 0.522 316 W N 0.372 121.533 121.300 -0.231 0.000 2.290 316 W HA -0.322 4.338 4.660 -0.000 0.000 0.318 316 W C 1.658 178.027 176.519 -0.249 0.000 1.248 316 W CA 2.703 59.954 57.345 -0.157 0.000 1.263 316 W CB -0.236 29.205 29.460 -0.031 0.000 1.147 316 W HN -0.095 nan 8.180 nan 0.000 0.494 317 V N 0.957 120.943 119.914 0.120 0.000 2.358 317 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 317 V C 2.304 177.986 176.094 -0.687 0.000 1.047 317 V CA 1.932 64.161 62.300 -0.118 0.000 1.035 317 V CB -1.045 30.759 31.823 -0.032 0.000 0.658 317 V HN 0.272 nan 8.190 nan 0.000 0.452 318 L N -0.314 120.448 121.223 -0.770 0.000 2.079 318 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 318 L C 2.425 178.999 176.870 -0.494 0.000 1.081 318 L CA 2.057 56.285 54.840 -1.021 0.000 0.752 318 L CB -0.981 40.254 42.059 -1.373 0.000 0.896 318 L HN 0.492 nan 8.230 nan 0.000 0.433 319 H N -1.234 117.697 119.070 -0.232 0.000 2.545 319 H HA -0.085 4.471 4.556 -0.000 0.000 0.282 319 H C 2.190 177.464 175.328 -0.089 0.000 1.020 319 H CA 1.131 57.164 56.048 -0.026 0.000 1.243 319 H CB 0.082 29.794 29.762 -0.085 0.000 1.377 319 H HN 0.442 nan 8.280 nan 0.000 0.581 320 T N -1.874 112.589 114.554 -0.151 0.000 3.065 320 T HA -0.050 4.300 4.350 -0.000 0.000 0.252 320 T C 0.326 175.166 174.700 0.234 0.000 1.099 320 T CA -0.206 61.867 62.100 -0.044 0.000 1.063 320 T CB -0.228 68.562 68.868 -0.130 0.000 0.948 320 T HN 0.032 nan 8.240 nan 0.000 0.506 321 Y N 2.936 123.363 120.300 0.212 0.000 2.397 321 Y HA 0.370 4.920 4.550 -0.000 0.000 0.335 321 Y C 1.970 178.087 175.900 0.360 0.000 1.213 321 Y CA -0.801 57.402 58.100 0.172 0.000 1.391 321 Y CB 0.936 39.471 38.460 0.126 0.000 1.293 321 Y HN 0.234 nan 8.280 nan 0.000 0.557 322 T N -3.120 111.682 114.554 0.415 0.000 3.054 322 T HA 0.235 4.585 4.350 -0.000 0.000 0.255 322 T C 0.341 175.177 174.700 0.226 0.000 1.035 322 T CA 0.051 62.370 62.100 0.365 0.000 0.941 322 T CB 0.093 69.103 68.868 0.237 0.000 1.026 322 T HN 0.372 nan 8.240 nan 0.000 0.533 323 S N 0.902 116.565 115.700 -0.060 0.000 2.541 323 S HA 0.386 4.856 4.470 -0.000 0.000 0.280 323 S C 0.916 175.007 174.600 -0.849 0.000 1.112 323 S CA -0.826 57.084 58.200 -0.484 0.000 0.925 323 S CB 1.788 64.846 63.200 -0.237 0.000 1.067 323 S HN 0.402 nan 8.310 nan 0.000 0.479 324 K N 2.324 121.928 120.400 -1.327 0.000 2.211 324 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 324 K C 0.754 177.199 176.600 -0.258 0.000 1.047 324 K CA 1.742 57.504 56.287 -0.875 0.000 0.935 324 K CB -0.225 31.931 32.500 -0.574 0.000 0.728 324 K HN 0.512 nan 8.250 nan 0.000 0.452 325 E N 1.269 121.326 120.200 -0.239 0.000 2.409 325 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 325 E C 0.978 177.502 176.600 -0.128 0.000 1.024 325 E CA 1.003 57.321 56.400 -0.136 0.000 0.861 325 E CB 0.013 29.630 29.700 -0.139 0.000 0.788 325 E HN 0.402 nan 8.360 nan 0.000 0.521 326 D N -1.019 119.286 120.400 -0.158 0.000 2.323 326 D HA -0.053 4.586 4.640 -0.000 0.000 0.209 326 D C -0.053 176.163 176.300 -0.141 0.000 0.973 326 D CA 0.281 54.063 54.000 -0.364 0.000 0.874 326 D CB 0.003 40.313 40.800 -0.818 0.000 0.930 326 D HN 0.138 nan 8.370 nan 0.000 0.521 327 W N 1.532 122.778 121.300 -0.090 0.000 2.161 327 W HA 0.273 4.933 4.660 -0.000 0.000 0.344 327 W C -1.775 174.728 176.519 -0.026 0.000 1.262 327 W CA -2.008 55.370 57.345 0.056 0.000 1.270 327 W CB -0.494 29.050 29.460 0.141 0.000 1.126 327 W HN -0.230 nan 8.180 nan 0.000 0.598 328 P HA -0.084 nan 4.420 nan 0.000 0.264 328 P C 0.916 178.231 177.300 0.025 0.000 1.183 328 P CA 0.123 63.204 63.100 -0.032 0.000 0.763 328 P CB 0.699 32.248 31.700 -0.252 0.000 0.807 329 K N 2.986 123.371 120.400 -0.026 0.000 2.113 329 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 329 K C 1.787 178.393 176.600 0.011 0.000 1.047 329 K CA 1.943 58.229 56.287 -0.002 0.000 0.928 329 K CB -1.018 31.465 32.500 -0.027 0.000 0.716 329 K HN 0.532 nan 8.250 nan 0.000 0.446 330 Q N -1.251 118.505 119.800 -0.074 0.000 2.291 330 Q HA -0.035 4.305 4.340 -0.000 0.000 0.206 330 Q C 1.222 177.343 176.000 0.203 0.000 0.976 330 Q CA 1.671 57.452 55.803 -0.037 0.000 0.875 330 Q CB -0.105 28.512 28.738 -0.203 0.000 0.927 330 Q HN 0.639 nan 8.270 nan 0.000 0.450 331 Y N -0.895 119.503 120.300 0.165 0.000 2.481 331 Y HA 0.225 4.774 4.550 -0.000 0.000 0.247 331 Y C 1.569 177.566 175.900 0.162 0.000 1.151 331 Y CA -0.757 57.480 58.100 0.230 0.000 1.238 331 Y CB -0.163 38.551 38.460 0.424 0.000 1.179 331 Y HN 0.181 nan 8.280 nan 0.000 0.524 332 E N 0.931 121.276 120.200 0.242 0.000 2.114 332 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 332 E C 1.917 178.519 176.600 0.003 0.000 1.008 332 E CA 1.438 57.889 56.400 0.085 0.000 0.810 332 E CB 0.160 29.890 29.700 0.050 0.000 0.739 332 E HN 0.189 nan 8.360 nan 0.000 0.456 333 R N -0.635 119.890 120.500 0.042 0.000 2.241 333 R HA -0.060 4.279 4.340 -0.000 0.000 0.224 333 R C 1.648 177.928 176.300 -0.034 0.000 1.101 333 R CA 0.902 57.010 56.100 0.013 0.000 0.995 333 R CB -0.050 30.271 30.300 0.034 0.000 0.870 333 R HN 0.170 nan 8.270 nan 0.000 0.463 334 A N 0.219 122.992 122.820 -0.078 0.000 2.308 334 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 334 A C 0.431 177.769 177.584 -0.409 0.000 1.216 334 A CA -0.559 51.375 52.037 -0.171 0.000 0.864 334 A CB -0.186 18.761 19.000 -0.089 0.000 0.902 334 A HN 0.198 nan 8.150 nan 0.000 0.499 335 F N 1.641 121.189 119.950 -0.670 0.000 2.578 335 F HA 0.430 4.957 4.527 -0.000 0.000 0.376 335 F C 0.483 176.067 175.800 -0.359 0.000 1.085 335 F CA 0.716 58.243 58.000 -0.789 0.000 1.260 335 F CB 0.215 38.794 39.000 -0.701 0.000 1.095 335 F HN 0.264 nan 8.300 nan 0.000 0.573 336 K N 0.000 119.727 120.400 -1.122 0.000 2.780 336 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 336 K CA 0.000 55.834 56.287 -0.755 0.000 0.838 336 K CB 0.000 32.254 32.500 -0.411 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543