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 2wcv_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLKTISPLIS PELLKVLAEM GHGDEIIFSD AHFPAHSMGP QVIRADGLLV DATA SEQUENCE SDLLQAIIPL FELDSYAPPL VMMAAVEGDT LDPEVERRYR NALSLQAPCP DATA SEQUENCE DIIRINRFAF YERAQKAFAI VITGERAKYG NILLKKGVTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 0.497 121.725 121.223 0.009 0.000 2.409 2 L HA 0.653 4.994 4.340 0.002 0.000 0.255 2 L C -0.710 176.165 176.870 0.007 0.000 1.027 2 L CA -1.080 53.765 54.840 0.009 0.000 0.834 2 L CB 2.602 44.668 42.059 0.011 0.000 1.426 2 L HN 0.697 nan 8.230 nan 0.000 0.411 3 K N -0.057 120.347 120.400 0.007 0.000 2.202 3 K HA 0.275 4.596 4.320 0.002 0.000 0.264 3 K C 0.699 177.303 176.600 0.006 0.000 1.010 3 K CA 0.814 57.104 56.287 0.005 0.000 0.940 3 K CB 0.770 33.273 32.500 0.004 0.000 0.983 3 K HN 0.888 nan 8.250 nan 0.000 0.475 4 T N -1.881 112.676 114.554 0.005 0.000 8.985 4 T HA -0.262 4.089 4.350 0.002 0.000 0.339 4 T C -0.023 174.680 174.700 0.006 0.000 1.929 4 T CA 1.474 63.577 62.100 0.005 0.000 2.929 4 T CB -2.022 66.849 68.868 0.005 0.000 2.454 4 T HN 0.623 nan 8.240 nan 0.000 1.140 5 I N 0.188 120.763 120.570 0.008 0.000 2.530 5 I HA 0.795 4.966 4.170 0.002 0.000 0.297 5 I C 0.171 176.292 176.117 0.006 0.000 1.011 5 I CA -0.557 60.749 61.300 0.010 0.000 1.107 5 I CB 2.284 40.293 38.000 0.015 0.000 1.285 5 I HN 0.331 nan 8.210 nan 0.000 0.436 6 S N 7.039 122.741 115.700 0.003 0.000 2.544 6 S HA 0.230 4.701 4.470 0.002 0.000 0.290 6 S C -1.304 173.297 174.600 0.002 0.000 1.276 6 S CA -0.679 57.520 58.200 -0.002 0.000 1.075 6 S CB 0.348 63.541 63.200 -0.012 0.000 0.849 6 S HN 0.690 nan 8.310 nan 0.000 0.494 7 P HA -0.014 nan 4.420 nan 0.000 0.237 7 P C 0.928 178.230 177.300 0.004 0.000 1.178 7 P CA 0.400 63.502 63.100 0.004 0.000 0.766 7 P CB 0.087 31.789 31.700 0.003 0.000 0.876 8 L N -0.654 120.569 121.223 -0.000 0.000 2.478 8 L HA 0.041 4.382 4.340 0.002 0.000 0.223 8 L C 1.482 178.358 176.870 0.010 0.000 1.140 8 L CA 0.764 55.603 54.840 -0.001 0.000 0.842 8 L CB -0.753 41.297 42.059 -0.015 0.000 0.953 8 L HN -0.094 nan 8.230 nan 0.000 0.452 9 I N 0.240 120.819 120.570 0.014 0.000 2.322 9 I HA 0.088 4.259 4.170 0.002 0.000 0.292 9 I C 0.821 176.956 176.117 0.030 0.000 1.060 9 I CA -0.415 60.903 61.300 0.030 0.000 1.309 9 I CB 0.496 38.516 38.000 0.032 0.000 1.415 9 I HN 0.113 nan 8.210 nan 0.000 0.492 10 S N 6.489 122.209 115.700 0.034 0.000 2.573 10 S HA 0.184 4.655 4.470 0.002 0.000 0.277 10 S C -1.721 172.896 174.600 0.029 0.000 1.346 10 S CA -0.930 57.287 58.200 0.028 0.000 1.034 10 S CB 0.868 64.083 63.200 0.026 0.000 0.879 10 S HN 0.378 nan 8.310 nan 0.000 0.528 11 P HA -0.137 nan 4.420 nan 0.000 0.216 11 P C 1.497 178.815 177.300 0.030 0.000 1.153 11 P CA 1.388 64.503 63.100 0.026 0.000 0.858 11 P CB 0.054 31.766 31.700 0.021 0.000 0.789 12 E N -0.431 119.785 120.200 0.027 0.000 2.077 12 E HA -0.176 4.175 4.350 0.002 0.000 0.193 12 E C 1.760 178.383 176.600 0.039 0.000 0.989 12 E CA 0.962 57.378 56.400 0.028 0.000 0.800 12 E CB -1.222 28.488 29.700 0.017 0.000 0.746 12 E HN 0.033 nan 8.360 nan 0.000 0.452 13 L N 0.076 121.322 121.223 0.038 0.000 2.093 13 L HA -0.028 4.313 4.340 0.002 0.000 0.208 13 L C 2.163 179.073 176.870 0.068 0.000 1.085 13 L CA 1.448 56.317 54.840 0.048 0.000 0.755 13 L CB -0.517 41.574 42.059 0.054 0.000 0.904 13 L HN 0.258 nan 8.230 nan 0.000 0.435 14 L N -0.300 120.959 121.223 0.060 0.000 2.012 14 L HA -0.286 4.055 4.340 0.002 0.000 0.210 14 L C 2.704 179.615 176.870 0.069 0.000 1.073 14 L CA 2.027 56.905 54.840 0.062 0.000 0.748 14 L CB -0.521 41.566 42.059 0.047 0.000 0.891 14 L HN 0.389 nan 8.230 nan 0.000 0.431 15 K N -0.221 120.218 120.400 0.065 0.000 2.025 15 K HA -0.156 4.165 4.320 0.002 0.000 0.207 15 K C 1.962 178.628 176.600 0.110 0.000 1.049 15 K CA 1.459 57.790 56.287 0.073 0.000 0.933 15 K CB 0.014 32.552 32.500 0.063 0.000 0.714 15 K HN 0.082 nan 8.250 nan 0.000 0.438 16 V N 1.960 121.954 119.914 0.133 0.000 2.295 16 V HA -0.258 3.863 4.120 0.002 0.000 0.246 16 V C 2.355 178.552 176.094 0.171 0.000 1.049 16 V CA 1.650 64.092 62.300 0.237 0.000 1.024 16 V CB -0.381 31.571 31.823 0.216 0.000 0.648 16 V HN 0.324 nan 8.190 nan 0.000 0.447 17 L N 0.157 121.457 121.223 0.128 0.000 2.046 17 L HA -0.164 4.177 4.340 0.002 0.000 0.208 17 L C 2.668 179.603 176.870 0.108 0.000 1.077 17 L CA 1.687 56.621 54.840 0.156 0.000 0.747 17 L CB -0.791 41.378 42.059 0.183 0.000 0.896 17 L HN 0.361 nan 8.230 nan 0.000 0.432 18 A N -0.446 122.419 122.820 0.076 0.000 2.014 18 A HA -0.155 4.167 4.320 0.002 0.000 0.218 18 A C 2.141 179.727 177.584 0.003 0.000 1.163 18 A CA 1.211 53.270 52.037 0.037 0.000 0.652 18 A CB -0.292 18.733 19.000 0.041 0.000 0.808 18 A HN 0.454 nan 8.150 nan 0.000 0.449 19 E N -0.578 119.633 120.200 0.018 0.000 2.216 19 E HA 0.024 4.375 4.350 0.002 0.000 0.192 19 E C 0.279 176.768 176.600 -0.185 0.000 0.988 19 E CA -0.039 56.367 56.400 0.011 0.000 0.834 19 E CB -0.144 29.676 29.700 0.200 0.000 0.772 19 E HN 0.612 nan 8.360 nan 0.000 0.479 20 M N 0.991 120.358 119.600 -0.388 0.000 2.250 20 M HA 0.056 4.537 4.480 0.002 0.000 0.337 20 M C 0.654 176.777 176.300 -0.295 0.000 1.161 20 M CA 0.250 55.187 55.300 -0.605 0.000 1.088 20 M CB 0.600 32.936 32.600 -0.441 0.000 1.639 20 M HN 0.004 nan 8.290 nan 0.000 0.447 21 G N 0.069 108.713 108.800 -0.261 0.000 2.932 21 G HA2 0.273 4.234 3.960 0.002 0.000 0.283 21 G HA3 0.273 4.234 3.960 0.002 0.000 0.283 21 G C -1.263 173.587 174.900 -0.083 0.000 1.336 21 G CA -0.650 44.368 45.100 -0.136 0.000 1.056 21 G HN 0.839 nan 8.290 nan 0.000 0.522 22 H N -0.469 118.499 119.070 -0.170 0.000 3.107 22 H HA 0.279 4.836 4.556 0.002 0.000 0.301 22 H C 1.522 176.767 175.328 -0.138 0.000 0.981 22 H CA 1.049 56.991 56.048 -0.178 0.000 1.443 22 H CB 0.070 29.701 29.762 -0.218 0.000 1.479 22 H HN 0.995 nan 8.280 nan 0.000 0.564 23 G N 4.272 113.026 108.800 -0.077 0.000 2.241 23 G HA2 -0.258 3.703 3.960 0.002 0.000 0.244 23 G HA3 -0.258 3.703 3.960 0.002 0.000 0.244 23 G C 0.057 174.926 174.900 -0.051 0.000 0.998 23 G CA 0.119 45.126 45.100 -0.156 0.000 0.621 23 G HN 0.661 nan 8.290 nan 0.000 0.519 24 D N 1.770 122.143 120.400 -0.046 0.000 2.414 24 D HA 0.419 5.060 4.640 0.002 0.000 0.242 24 D C 0.579 176.912 176.300 0.055 0.000 1.129 24 D CA 0.609 54.594 54.000 -0.025 0.000 0.885 24 D CB 0.662 41.347 40.800 -0.192 0.000 1.198 24 D HN 0.588 nan 8.370 nan 0.000 0.437 25 E N 1.000 121.254 120.200 0.089 0.000 2.199 25 E HA 0.573 4.924 4.350 0.002 0.000 0.269 25 E C -0.440 176.215 176.600 0.092 0.000 0.899 25 E CA -0.704 55.755 56.400 0.097 0.000 0.772 25 E CB 2.642 32.372 29.700 0.050 0.000 1.155 25 E HN 0.327 nan 8.360 nan 0.000 0.408 26 I N 3.288 123.885 120.570 0.045 0.000 2.545 26 I HA 0.424 4.595 4.170 0.002 0.000 0.292 26 I C -1.373 174.651 176.117 -0.156 0.000 1.040 26 I CA -0.828 60.427 61.300 -0.074 0.000 1.068 26 I CB 1.147 39.051 38.000 -0.159 0.000 1.251 26 I HN 0.519 nan 8.210 nan 0.000 0.424 27 I N 7.102 127.522 120.570 -0.250 0.000 2.354 27 I HA 0.296 4.467 4.170 0.002 0.000 0.292 27 I C -1.177 174.709 176.117 -0.385 0.000 0.989 27 I CA -0.455 60.711 61.300 -0.224 0.000 1.188 27 I CB 1.373 39.237 38.000 -0.226 0.000 1.342 27 I HN 0.415 nan 8.210 nan 0.000 0.457 28 F N 4.854 124.732 119.950 -0.119 0.000 2.308 28 F HA 0.259 4.786 4.527 0.001 0.000 0.370 28 F C 0.874 176.595 175.800 -0.132 0.000 1.100 28 F CA -0.461 57.460 58.000 -0.132 0.000 1.108 28 F CB 1.225 40.127 39.000 -0.164 0.000 1.293 28 F HN 0.418 nan 8.300 nan 0.000 0.478 29 S N 0.917 116.578 115.700 -0.065 0.000 2.672 29 S HA 0.524 4.995 4.470 0.002 0.000 0.276 29 S C -0.491 174.104 174.600 -0.009 0.000 1.207 29 S CA -1.063 57.059 58.200 -0.130 0.000 1.002 29 S CB 1.313 64.350 63.200 -0.273 0.000 0.998 29 S HN 0.510 nan 8.310 nan 0.000 0.542 30 D N 0.290 120.693 120.400 0.005 0.000 2.383 30 D HA 0.498 5.139 4.640 0.002 0.000 0.248 30 D C 1.185 177.434 176.300 -0.085 0.000 1.170 30 D CA -0.364 53.624 54.000 -0.020 0.000 0.977 30 D CB 0.336 41.136 40.800 0.001 0.000 1.120 30 D HN 0.576 nan 8.370 nan 0.000 0.481 31 A N -0.177 122.485 122.820 -0.262 0.000 2.131 31 A HA -0.206 4.115 4.320 0.002 0.000 0.220 31 A C 1.377 178.827 177.584 -0.224 0.000 1.158 31 A CA 1.377 53.256 52.037 -0.263 0.000 0.665 31 A CB -1.134 17.682 19.000 -0.307 0.000 0.795 31 A HN 0.736 nan 8.150 nan 0.000 0.460 32 H N -3.518 115.606 119.070 0.089 0.000 2.563 32 H HA 0.271 4.828 4.556 0.002 0.000 0.264 32 H C 0.231 175.628 175.328 0.115 0.000 0.957 32 H CA -0.288 55.805 56.048 0.075 0.000 1.173 32 H CB 0.110 29.891 29.762 0.030 0.000 1.420 32 H HN 0.463 nan 8.280 nan 0.000 0.551 33 F N 4.606 124.587 119.950 0.053 0.000 2.529 33 F HA 0.122 4.650 4.527 0.001 0.000 0.365 33 F C -1.701 174.089 175.800 -0.018 0.000 1.102 33 F CA -3.153 54.854 58.000 0.013 0.000 1.271 33 F CB 0.896 39.893 39.000 -0.005 0.000 1.120 33 F HN -0.034 nan 8.300 nan 0.000 0.579 34 P HA 0.155 nan 4.420 nan 0.000 0.220 34 P C -0.055 176.940 177.300 -0.508 0.000 1.806 34 P CA 0.240 63.063 63.100 -0.461 0.000 0.976 34 P CB 0.202 31.629 31.700 -0.455 0.000 1.952 35 A N 1.580 124.268 122.820 -0.220 0.000 1.883 35 A HA -0.210 4.111 4.320 0.002 0.000 0.217 35 A C 1.924 179.385 177.584 -0.205 0.000 1.186 35 A CA 1.248 53.221 52.037 -0.106 0.000 0.624 35 A CB -1.418 17.544 19.000 -0.063 0.000 0.822 35 A HN 0.425 nan 8.150 nan 0.000 0.444 36 H N 0.131 119.163 119.070 -0.063 0.000 2.545 36 H HA -0.022 4.536 4.556 0.002 0.000 0.282 36 H C 1.764 177.049 175.328 -0.071 0.000 1.020 36 H CA 1.366 57.380 56.048 -0.057 0.000 1.243 36 H CB 0.012 29.748 29.762 -0.044 0.000 1.377 36 H HN 0.669 nan 8.280 nan 0.000 0.581 37 S N -0.932 114.759 115.700 -0.015 0.000 2.578 37 S HA 0.068 4.539 4.470 0.002 0.000 0.231 37 S C 1.637 176.189 174.600 -0.079 0.000 0.994 37 S CA -0.258 57.918 58.200 -0.040 0.000 0.956 37 S CB 0.254 63.425 63.200 -0.048 0.000 0.870 37 S HN -0.015 nan 8.310 nan 0.000 0.494 38 M N 1.860 121.394 119.600 -0.111 0.000 2.334 38 M HA 0.346 4.827 4.480 0.002 0.000 0.266 38 M C 1.775 178.041 176.300 -0.058 0.000 1.082 38 M CA 1.428 56.663 55.300 -0.107 0.000 1.141 38 M CB -0.608 31.923 32.600 -0.114 0.000 1.380 38 M HN 0.620 nan 8.290 nan 0.000 0.440 39 G N -1.688 107.079 108.800 -0.055 0.000 3.031 39 G HA2 -0.125 3.836 3.960 0.002 0.000 0.198 39 G HA3 -0.125 3.836 3.960 0.002 0.000 0.198 39 G C -1.855 173.005 174.900 -0.067 0.000 1.242 39 G CA -0.366 44.705 45.100 -0.048 0.000 0.878 39 G HN 0.381 nan 8.290 nan 0.000 0.493 40 P HA 0.368 nan 4.420 nan 0.000 0.271 40 P C 0.124 177.347 177.300 -0.129 0.000 1.233 40 P CA -0.122 62.908 63.100 -0.117 0.000 0.789 40 P CB 0.208 31.842 31.700 -0.109 0.000 0.951 41 Q N -0.245 119.455 119.800 -0.166 0.000 2.361 41 Q HA 0.257 4.598 4.340 0.002 0.000 0.276 41 Q C -1.014 174.901 176.000 -0.142 0.000 1.022 41 Q CA -0.359 55.359 55.803 -0.142 0.000 0.898 41 Q CB 0.240 28.877 28.738 -0.168 0.000 1.246 41 Q HN 0.100 nan 8.270 nan 0.000 0.410 42 V N 4.196 124.033 119.914 -0.128 0.000 2.513 42 V HA 0.481 4.602 4.120 0.002 0.000 0.299 42 V C -0.165 175.865 176.094 -0.105 0.000 1.035 42 V CA -0.759 61.432 62.300 -0.182 0.000 0.889 42 V CB 1.565 33.144 31.823 -0.407 0.000 0.988 42 V HN 0.734 nan 8.190 nan 0.000 0.440 43 I N 5.037 125.542 120.570 -0.109 0.000 2.418 43 I HA 0.503 4.674 4.170 0.002 0.000 0.287 43 I C -0.112 175.983 176.117 -0.038 0.000 1.008 43 I CA -0.770 60.497 61.300 -0.055 0.000 1.104 43 I CB 1.615 39.579 38.000 -0.060 0.000 1.264 43 I HN 0.440 nan 8.210 nan 0.000 0.438 44 R N 4.875 125.381 120.500 0.009 0.000 2.390 44 R HA 0.593 4.934 4.340 0.002 0.000 0.291 44 R C -0.095 176.219 176.300 0.023 0.000 1.070 44 R CA -0.420 55.698 56.100 0.030 0.000 1.014 44 R CB 1.197 31.533 30.300 0.059 0.000 1.007 44 R HN 0.746 nan 8.270 nan 0.000 0.466 45 A N 3.008 125.843 122.820 0.026 0.000 3.234 45 A HA 0.163 4.484 4.320 0.002 0.000 0.247 45 A C -0.527 177.072 177.584 0.025 0.000 0.938 45 A CA -0.644 51.411 52.037 0.030 0.000 1.039 45 A CB 0.174 19.203 19.000 0.048 0.000 1.197 45 A HN 0.566 nan 8.150 nan 0.000 0.498 46 D N 0.297 120.711 120.400 0.023 0.000 2.443 46 D HA 0.350 4.991 4.640 0.002 0.000 0.239 46 D C 1.399 177.707 176.300 0.012 0.000 1.136 46 D CA 2.145 56.156 54.000 0.017 0.000 0.879 46 D CB 1.105 41.917 40.800 0.020 0.000 1.195 46 D HN 0.853 nan 8.370 nan 0.000 0.443 47 G N 1.374 110.179 108.800 0.007 0.000 2.268 47 G HA2 -0.260 3.701 3.960 0.002 0.000 0.240 47 G HA3 -0.260 3.701 3.960 0.002 0.000 0.240 47 G C 0.382 175.285 174.900 0.005 0.000 1.010 47 G CA -0.065 45.038 45.100 0.006 0.000 0.618 47 G HN 0.456 nan 8.290 nan 0.000 0.516 48 L N 0.967 122.193 121.223 0.005 0.000 2.379 48 L HA 0.678 5.019 4.340 0.002 0.000 0.269 48 L C 0.927 177.795 176.870 -0.003 0.000 1.084 48 L CA -0.968 53.872 54.840 -0.001 0.000 0.802 48 L CB 1.236 43.295 42.059 -0.000 0.000 1.175 48 L HN 0.066 nan 8.230 nan 0.000 0.448 49 L N 1.020 122.235 121.223 -0.013 0.000 2.399 49 L HA 0.237 4.578 4.340 0.002 0.000 0.265 49 L C 1.185 178.018 176.870 -0.062 0.000 1.089 49 L CA -0.518 54.317 54.840 -0.009 0.000 0.802 49 L CB 1.761 43.824 42.059 0.007 0.000 1.180 49 L HN 0.380 nan 8.230 nan 0.000 0.454 50 V N 0.432 120.298 119.914 -0.080 0.000 2.407 50 V HA -0.242 3.879 4.120 0.002 0.000 0.248 50 V C 2.316 178.152 176.094 -0.431 0.000 1.055 50 V CA 2.143 64.285 62.300 -0.264 0.000 1.049 50 V CB -0.389 31.213 31.823 -0.368 0.000 0.662 50 V HN 1.043 nan 8.190 nan 0.000 0.455 51 S N -0.284 115.234 115.700 -0.304 0.000 2.383 51 S HA -0.222 4.249 4.470 0.002 0.000 0.227 51 S C 1.642 176.130 174.600 -0.187 0.000 1.026 51 S CA 1.420 59.476 58.200 -0.241 0.000 0.981 51 S CB -0.476 62.707 63.200 -0.029 0.000 0.818 51 S HN 0.591 nan 8.310 nan 0.000 0.472 52 D N 1.894 122.212 120.400 -0.136 0.000 2.117 52 D HA 0.011 4.652 4.640 0.002 0.000 0.197 52 D C 1.985 178.194 176.300 -0.153 0.000 0.987 52 D CA 0.962 54.898 54.000 -0.108 0.000 0.829 52 D CB -0.308 40.453 40.800 -0.066 0.000 0.961 52 D HN 0.381 nan 8.370 nan 0.000 0.460 53 L N 0.313 121.404 121.223 -0.220 0.000 2.109 53 L HA -0.062 4.279 4.340 0.002 0.000 0.207 53 L C 2.554 179.157 176.870 -0.445 0.000 1.086 53 L CA 0.369 55.032 54.840 -0.295 0.000 0.760 53 L CB -0.216 41.652 42.059 -0.318 0.000 0.910 53 L HN 0.016 nan 8.230 nan 0.000 0.437 54 L N -0.735 120.179 121.223 -0.516 0.000 2.017 54 L HA -0.241 4.100 4.340 0.002 0.000 0.208 54 L C 2.712 179.421 176.870 -0.269 0.000 1.073 54 L CA 1.388 55.938 54.840 -0.482 0.000 0.745 54 L CB -0.617 41.171 42.059 -0.452 0.000 0.894 54 L HN 0.336 nan 8.230 nan 0.000 0.432 55 Q N -0.088 119.594 119.800 -0.196 0.000 2.096 55 Q HA -0.222 4.119 4.340 0.002 0.000 0.204 55 Q C 2.436 178.379 176.000 -0.096 0.000 0.982 55 Q CA 1.684 57.419 55.803 -0.114 0.000 0.850 55 Q CB -0.340 28.347 28.738 -0.085 0.000 0.901 55 Q HN 0.576 nan 8.270 nan 0.000 0.422 56 A N 1.515 124.268 122.820 -0.112 0.000 1.902 56 A HA -0.162 4.159 4.320 0.002 0.000 0.217 56 A C 2.086 179.633 177.584 -0.061 0.000 1.181 56 A CA 1.568 53.559 52.037 -0.076 0.000 0.623 56 A CB -0.694 18.262 19.000 -0.074 0.000 0.818 56 A HN 0.556 nan 8.150 nan 0.000 0.443 57 I N -4.487 116.021 120.570 -0.102 0.000 3.228 57 I HA 0.074 4.245 4.170 0.002 0.000 0.279 57 I C 1.851 177.974 176.117 0.010 0.000 1.221 57 I CA 0.202 61.472 61.300 -0.050 0.000 1.458 57 I CB -0.166 37.769 38.000 -0.109 0.000 1.105 57 I HN 0.032 nan 8.210 nan 0.000 0.445 58 I N 3.329 123.883 120.570 -0.026 0.000 2.194 58 I HA -0.146 4.025 4.170 0.002 0.000 0.246 58 I C -0.023 176.130 176.117 0.060 0.000 1.093 58 I CA 1.871 63.191 61.300 0.032 0.000 1.355 58 I CB -2.002 35.993 38.000 -0.008 0.000 1.046 58 I HN 0.280 nan 8.210 nan 0.000 0.413 59 P HA -0.104 nan 4.420 nan 0.000 0.225 59 P C 1.679 179.006 177.300 0.045 0.000 1.148 59 P CA 1.296 64.415 63.100 0.030 0.000 0.779 59 P CB 0.016 31.724 31.700 0.014 0.000 0.780 60 L N -3.410 117.859 121.223 0.076 0.000 2.575 60 L HA 0.293 4.634 4.340 0.002 0.000 0.228 60 L C 1.032 177.983 176.870 0.136 0.000 1.075 60 L CA -0.109 54.784 54.840 0.088 0.000 0.867 60 L CB -0.287 41.828 42.059 0.092 0.000 1.097 60 L HN -0.186 nan 8.230 nan 0.000 0.485 61 F N 2.125 122.073 119.950 -0.004 0.000 2.361 61 F HA 0.366 4.893 4.527 0.001 0.000 0.364 61 F C 0.499 176.299 175.800 0.001 0.000 1.120 61 F CA -0.972 57.030 58.000 0.002 0.000 1.102 61 F CB 0.838 39.848 39.000 0.018 0.000 1.183 61 F HN -0.152 nan 8.300 nan 0.000 0.476 62 E N 5.767 125.783 120.200 -0.308 0.000 2.259 62 E HA 0.296 4.647 4.350 0.002 0.000 0.281 62 E C -1.097 175.339 176.600 -0.274 0.000 1.037 62 E CA -0.178 56.095 56.400 -0.212 0.000 0.854 62 E CB 0.607 30.189 29.700 -0.198 0.000 1.051 62 E HN 0.673 nan 8.360 nan 0.000 0.409 63 L N 3.633 124.828 121.223 -0.046 0.000 2.380 63 L HA 0.180 4.521 4.340 0.002 0.000 0.273 63 L C 0.533 177.419 176.870 0.028 0.000 1.138 63 L CA -0.529 54.335 54.840 0.040 0.000 0.832 63 L CB 0.642 42.770 42.059 0.115 0.000 1.124 63 L HN 0.605 nan 8.230 nan 0.000 0.454 64 D N 1.112 121.560 120.400 0.079 0.000 2.493 64 D HA -0.047 4.594 4.640 0.002 0.000 0.240 64 D C 0.808 177.209 176.300 0.168 0.000 1.142 64 D CA 0.280 54.376 54.000 0.159 0.000 0.872 64 D CB 1.087 42.009 40.800 0.204 0.000 1.173 64 D HN 0.570 nan 8.370 nan 0.000 0.467 65 S N 2.632 118.470 115.700 0.229 0.000 2.523 65 S HA 0.008 4.479 4.470 0.002 0.000 0.217 65 S C 1.092 175.732 174.600 0.067 0.000 0.996 65 S CA -0.278 57.982 58.200 0.101 0.000 0.921 65 S CB -0.133 63.064 63.200 -0.005 0.000 0.829 65 S HN 0.477 nan 8.310 nan 0.000 0.495 66 Y N 2.513 122.885 120.300 0.119 0.000 2.466 66 Y HA 0.697 5.248 4.550 0.001 0.000 0.272 66 Y C 0.979 176.922 175.900 0.072 0.000 1.169 66 Y CA -0.306 57.863 58.100 0.115 0.000 1.285 66 Y CB 0.203 38.785 38.460 0.204 0.000 1.078 66 Y HN 0.533 nan 8.280 nan 0.000 0.523 67 A N -0.336 122.608 122.820 0.206 0.000 2.599 67 A HA 0.485 4.806 4.320 0.002 0.000 0.294 67 A C -2.925 174.725 177.584 0.111 0.000 1.055 67 A CA -1.513 50.601 52.037 0.128 0.000 0.683 67 A CB 0.509 19.573 19.000 0.107 0.000 1.278 67 A HN -0.170 nan 8.150 nan 0.000 0.412 68 P HA 0.089 nan 4.420 nan 0.000 0.258 68 P C -2.077 175.287 177.300 0.106 0.000 1.172 68 P CA -0.177 62.976 63.100 0.088 0.000 0.762 68 P CB 0.325 32.074 31.700 0.080 0.000 0.764 69 P HA 0.097 nan 4.420 nan 0.000 0.251 69 P C -0.021 177.369 177.300 0.151 0.000 1.223 69 P CA 0.676 63.861 63.100 0.141 0.000 0.796 69 P CB 0.727 32.513 31.700 0.142 0.000 1.068 70 L N 0.110 121.412 121.223 0.132 0.000 2.404 70 L HA 0.462 4.803 4.340 0.002 0.000 0.272 70 L C -0.729 176.230 176.870 0.148 0.000 0.980 70 L CA -0.889 54.035 54.840 0.140 0.000 0.836 70 L CB 2.781 44.914 42.059 0.123 0.000 1.238 70 L HN -0.384 nan 8.230 nan 0.000 0.408 71 V N 4.033 124.059 119.914 0.187 0.000 2.540 71 V HA 0.557 4.678 4.120 0.002 0.000 0.302 71 V C 0.013 176.301 176.094 0.324 0.000 1.035 71 V CA -0.305 62.135 62.300 0.233 0.000 0.873 71 V CB 2.125 34.093 31.823 0.240 0.000 0.992 71 V HN 0.726 nan 8.190 nan 0.000 0.428 72 M N 3.877 123.611 119.600 0.224 0.000 2.761 72 M HA 0.605 5.086 4.480 0.002 0.000 0.305 72 M C -0.514 175.747 176.300 -0.064 0.000 1.235 72 M CA -0.686 54.668 55.300 0.090 0.000 0.850 72 M CB 2.378 35.007 32.600 0.049 0.000 1.744 72 M HN 0.614 nan 8.290 nan 0.000 0.480 73 M N 1.640 121.013 119.600 -0.379 0.000 2.188 73 M HA 0.524 5.006 4.480 0.002 0.000 0.357 73 M C -0.582 175.632 176.300 -0.144 0.000 1.204 73 M CA -0.379 54.704 55.300 -0.361 0.000 1.095 73 M CB 1.030 33.260 32.600 -0.617 0.000 1.604 73 M HN 0.775 nan 8.290 nan 0.000 0.464 74 A N 4.294 127.046 122.820 -0.114 0.000 2.388 74 A HA 0.652 4.973 4.320 0.002 0.000 0.257 74 A C 0.166 177.552 177.584 -0.330 0.000 1.095 74 A CA -0.346 51.581 52.037 -0.183 0.000 0.791 74 A CB 0.139 19.078 19.000 -0.102 0.000 1.029 74 A HN 1.038 nan 8.150 nan 0.000 0.489 75 A N 1.792 124.241 122.820 -0.618 0.000 2.531 75 A HA 0.430 4.751 4.320 0.002 0.000 0.236 75 A C 0.769 178.143 177.584 -0.349 0.000 1.062 75 A CA 0.311 51.768 52.037 -0.967 0.000 0.760 75 A CB -0.567 17.942 19.000 -0.817 0.000 0.995 75 A HN 2.144 nan 8.150 nan 0.000 0.501 76 V N 1.519 121.364 119.914 -0.116 0.000 2.872 76 V HA 0.240 4.361 4.120 0.002 0.000 0.307 76 V C 0.551 176.605 176.094 -0.067 0.000 1.072 76 V CA -0.217 62.053 62.300 -0.051 0.000 1.148 76 V CB 0.006 31.841 31.823 0.020 0.000 0.954 76 V HN 1.015 nan 8.190 nan 0.000 0.490 77 E N 3.192 123.358 120.200 -0.056 0.000 2.529 77 E HA 0.363 4.714 4.350 0.002 0.000 0.259 77 E C 1.009 177.593 176.600 -0.027 0.000 0.966 77 E CA 0.210 56.586 56.400 -0.039 0.000 0.937 77 E CB -0.035 29.655 29.700 -0.016 0.000 0.923 77 E HN 1.608 nan 8.360 nan 0.000 0.468 78 G N 3.457 112.239 108.800 -0.031 0.000 2.604 78 G HA2 -0.234 3.727 3.960 0.002 0.000 0.205 78 G HA3 -0.234 3.727 3.960 0.002 0.000 0.205 78 G C -0.121 174.765 174.900 -0.023 0.000 1.186 78 G CA -0.008 45.081 45.100 -0.019 0.000 0.753 78 G HN 0.626 nan 8.290 nan 0.000 0.526 79 D N 1.402 121.789 120.400 -0.022 0.000 2.361 79 D HA 0.581 5.222 4.640 0.002 0.000 0.239 79 D C 0.232 176.484 176.300 -0.081 0.000 1.200 79 D CA 0.942 54.932 54.000 -0.017 0.000 0.915 79 D CB 0.968 41.801 40.800 0.056 0.000 1.170 79 D HN 0.225 nan 8.370 nan 0.000 0.444 80 T N 0.792 115.306 114.554 -0.067 0.000 2.881 80 T HA 0.387 4.738 4.350 0.002 0.000 0.290 80 T C 0.046 174.689 174.700 -0.095 0.000 1.000 80 T CA -0.678 61.366 62.100 -0.093 0.000 0.978 80 T CB 0.759 69.595 68.868 -0.053 0.000 0.997 80 T HN 0.106 nan 8.240 nan 0.000 0.443 81 L N 2.383 123.518 121.223 -0.147 0.000 2.467 81 L HA 0.299 4.640 4.340 0.002 0.000 0.270 81 L C 0.578 177.414 176.870 -0.058 0.000 1.205 81 L CA -0.399 54.369 54.840 -0.120 0.000 0.828 81 L CB 0.248 42.211 42.059 -0.161 0.000 1.101 81 L HN 0.622 nan 8.230 nan 0.000 0.479 82 D N 3.147 123.528 120.400 -0.032 0.000 2.443 82 D HA 0.182 4.823 4.640 0.002 0.000 0.221 82 D C -1.349 174.916 176.300 -0.057 0.000 1.097 82 D CA -2.124 51.859 54.000 -0.030 0.000 0.865 82 D CB 1.161 41.957 40.800 -0.007 0.000 1.034 82 D HN 0.173 nan 8.370 nan 0.000 0.511 83 P HA -0.247 nan 4.420 nan 0.000 0.218 83 P C 0.935 178.195 177.300 -0.067 0.000 1.146 83 P CA 1.162 64.225 63.100 -0.062 0.000 0.820 83 P CB 0.327 32.000 31.700 -0.044 0.000 0.778 84 E N 0.585 120.751 120.200 -0.056 0.000 2.153 84 E HA -0.125 4.226 4.350 0.002 0.000 0.194 84 E C 1.804 178.350 176.600 -0.089 0.000 0.988 84 E CA 1.216 57.586 56.400 -0.050 0.000 0.811 84 E CB -1.607 28.076 29.700 -0.028 0.000 0.746 84 E HN 0.059 nan 8.360 nan 0.000 0.466 85 V N 1.232 121.057 119.914 -0.149 0.000 2.233 85 V HA -0.325 3.796 4.120 0.002 0.000 0.247 85 V C 2.608 178.407 176.094 -0.491 0.000 1.050 85 V CA 2.399 64.503 62.300 -0.326 0.000 1.010 85 V CB -0.872 30.734 31.823 -0.362 0.000 0.637 85 V HN 0.432 nan 8.190 nan 0.000 0.444 86 E N -0.121 119.869 120.200 -0.352 0.000 2.110 86 E HA -0.246 4.105 4.350 0.002 0.000 0.193 86 E C 2.425 178.981 176.600 -0.073 0.000 0.988 86 E CA 1.248 57.507 56.400 -0.235 0.000 0.804 86 E CB -0.049 29.574 29.700 -0.128 0.000 0.745 86 E HN 0.501 nan 8.360 nan 0.000 0.458 87 R N 0.055 120.519 120.500 -0.059 0.000 2.083 87 R HA -0.182 4.159 4.340 0.002 0.000 0.237 87 R C 2.660 178.981 176.300 0.036 0.000 1.137 87 R CA 2.227 58.323 56.100 -0.007 0.000 0.951 87 R CB -0.383 29.909 30.300 -0.014 0.000 0.851 87 R HN 0.272 nan 8.270 nan 0.000 0.434 88 R N -0.881 119.652 120.500 0.054 0.000 2.153 88 R HA -0.070 4.271 4.340 0.002 0.000 0.218 88 R C 1.542 177.962 176.300 0.200 0.000 1.072 88 R CA 1.105 57.269 56.100 0.107 0.000 0.990 88 R CB -0.506 29.858 30.300 0.106 0.000 0.889 88 R HN 0.173 nan 8.270 nan 0.000 0.452 89 Y N 1.984 122.272 120.300 -0.020 0.000 2.181 89 Y HA -0.061 4.490 4.550 0.002 0.000 0.288 89 Y C 2.473 178.357 175.900 -0.026 0.000 1.146 89 Y CA 0.936 59.018 58.100 -0.030 0.000 1.164 89 Y CB -0.421 38.027 38.460 -0.020 0.000 0.982 89 Y HN 0.018 nan 8.280 nan 0.000 0.515 90 R N -0.149 120.448 120.500 0.162 0.000 2.081 90 R HA -0.154 4.187 4.340 0.002 0.000 0.235 90 R C 1.927 178.257 176.300 0.051 0.000 1.131 90 R CA 1.342 57.492 56.100 0.083 0.000 0.960 90 R CB -0.239 30.097 30.300 0.059 0.000 0.856 90 R HN 0.353 nan 8.270 nan 0.000 0.436 91 N N 0.458 119.188 118.700 0.050 0.000 2.244 91 N HA -0.109 4.632 4.740 0.002 0.000 0.183 91 N C 1.596 177.112 175.510 0.010 0.000 1.016 91 N CA 1.337 54.403 53.050 0.027 0.000 0.866 91 N CB -0.131 38.372 38.487 0.027 0.000 0.980 91 N HN 0.218 nan 8.380 nan 0.000 0.430 92 A N 1.282 124.105 122.820 0.004 0.000 1.873 92 A HA 0.012 4.333 4.320 0.002 0.000 0.215 92 A C 2.214 179.766 177.584 -0.054 0.000 1.186 92 A CA 0.781 52.792 52.037 -0.044 0.000 0.616 92 A CB -0.682 18.260 19.000 -0.098 0.000 0.823 92 A HN 0.194 nan 8.150 nan 0.000 0.442 93 L N -0.166 121.033 121.223 -0.041 0.000 2.551 93 L HA -0.028 4.313 4.340 0.002 0.000 0.228 93 L C 0.676 177.544 176.870 -0.002 0.000 1.153 93 L CA 0.638 55.460 54.840 -0.029 0.000 0.851 93 L CB -0.267 41.786 42.059 -0.009 0.000 0.959 93 L HN 0.391 nan 8.230 nan 0.000 0.451 94 S N -0.212 115.489 115.700 0.001 0.000 3.672 94 S HA -0.148 4.323 4.470 0.002 0.000 0.319 94 S C 0.395 175.004 174.600 0.015 0.000 1.151 94 S CA 0.167 58.371 58.200 0.007 0.000 0.911 94 S CB -1.938 61.264 63.200 0.004 0.000 0.939 94 S HN 0.287 nan 8.310 nan 0.000 0.524 95 L N 0.705 121.941 121.223 0.022 0.000 2.456 95 L HA 0.500 4.841 4.340 0.002 0.000 0.272 95 L C 0.373 177.256 176.870 0.021 0.000 1.189 95 L CA 0.525 55.381 54.840 0.027 0.000 0.846 95 L CB 0.746 42.827 42.059 0.037 0.000 1.111 95 L HN 0.345 nan 8.230 nan 0.000 0.475 96 Q N 1.295 121.106 119.800 0.019 0.000 2.686 96 Q HA 0.428 4.769 4.340 0.002 0.000 0.266 96 Q C -0.928 175.080 176.000 0.013 0.000 0.965 96 Q CA -0.314 55.498 55.803 0.014 0.000 0.894 96 Q CB 1.592 30.337 28.738 0.011 0.000 1.583 96 Q HN 0.732 nan 8.270 nan 0.000 0.405 97 A N 3.013 125.840 122.820 0.011 0.000 2.642 97 A HA 0.111 4.432 4.320 0.002 0.000 0.228 97 A C -1.347 176.241 177.584 0.007 0.000 1.045 97 A CA 0.568 52.610 52.037 0.009 0.000 0.760 97 A CB -0.225 18.779 19.000 0.006 0.000 0.958 97 A HN 0.670 nan 8.150 nan 0.000 0.505 98 P HA 0.171 nan 4.420 nan 0.000 0.245 98 P C 0.016 177.322 177.300 0.010 0.000 1.199 98 P CA 1.015 64.119 63.100 0.006 0.000 0.807 98 P CB -0.383 31.319 31.700 0.003 0.000 1.002 99 C N -3.045 116.262 119.300 0.012 0.000 3.231 99 C HA 0.662 5.123 4.460 0.002 0.000 0.343 99 C C -3.018 171.984 174.990 0.021 0.000 1.349 99 C CA -1.782 57.247 59.018 0.018 0.000 1.209 99 C CB 0.343 28.092 27.740 0.015 0.000 1.475 99 C HN -0.054 nan 8.230 nan 0.000 0.460 100 P HA 0.630 nan 4.420 nan 0.000 0.275 100 P C -1.144 176.181 177.300 0.042 0.000 1.266 100 P CA 0.330 63.454 63.100 0.040 0.000 0.793 100 P CB 0.444 32.177 31.700 0.055 0.000 1.074 101 D N -1.355 119.074 120.400 0.047 0.000 2.531 101 D HA 0.497 5.138 4.640 0.002 0.000 0.244 101 D C -0.884 175.452 176.300 0.061 0.000 1.090 101 D CA -0.604 53.425 54.000 0.047 0.000 0.989 101 D CB 1.203 42.025 40.800 0.037 0.000 1.433 101 D HN 0.117 nan 8.370 nan 0.000 0.492 102 I N 1.860 122.466 120.570 0.060 0.000 2.440 102 I HA 0.362 4.533 4.170 0.002 0.000 0.294 102 I C -0.161 175.995 176.117 0.065 0.000 0.995 102 I CA -0.554 60.791 61.300 0.074 0.000 1.306 102 I CB 1.155 39.201 38.000 0.077 0.000 1.407 102 I HN 0.237 nan 8.210 nan 0.000 0.501 103 I N 5.436 126.055 120.570 0.081 0.000 2.693 103 I HA 0.465 4.636 4.170 0.002 0.000 0.303 103 I C -0.293 175.873 176.117 0.082 0.000 1.025 103 I CA -0.987 60.358 61.300 0.075 0.000 1.086 103 I CB 1.704 39.754 38.000 0.084 0.000 1.268 103 I HN 0.408 nan 8.210 nan 0.000 0.440 104 R N 5.546 126.082 120.500 0.060 0.000 2.437 104 R HA 0.644 4.985 4.340 0.002 0.000 0.310 104 R C -0.943 175.400 176.300 0.071 0.000 0.955 104 R CA -0.654 55.475 56.100 0.048 0.000 0.851 104 R CB 2.109 32.406 30.300 -0.004 0.000 1.161 104 R HN 0.637 nan 8.270 nan 0.000 0.446 105 I N -0.783 119.855 120.570 0.113 0.000 2.785 105 I HA 0.462 4.633 4.170 0.002 0.000 0.302 105 I C 0.106 176.296 176.117 0.121 0.000 1.069 105 I CA -1.345 60.038 61.300 0.139 0.000 1.045 105 I CB 2.063 40.188 38.000 0.208 0.000 1.236 105 I HN 0.444 nan 8.210 nan 0.000 0.429 106 N N 3.601 122.366 118.700 0.107 0.000 2.344 106 N HA -0.031 4.710 4.740 0.002 0.000 0.236 106 N C 0.866 176.406 175.510 0.050 0.000 1.279 106 N CA 0.042 53.125 53.050 0.055 0.000 0.882 106 N CB 0.763 39.318 38.487 0.113 0.000 1.110 106 N HN 0.823 nan 8.380 nan 0.000 0.436 107 R N 0.519 120.934 120.500 -0.143 0.000 2.105 107 R HA -0.134 4.207 4.340 0.002 0.000 0.239 107 R C 1.226 177.391 176.300 -0.225 0.000 1.135 107 R CA 1.540 57.502 56.100 -0.231 0.000 0.967 107 R CB -0.322 29.695 30.300 -0.471 0.000 0.861 107 R HN 0.674 nan 8.270 nan 0.000 0.442 108 F N 0.455 120.392 119.950 -0.021 0.000 2.046 108 F HA -0.145 4.383 4.527 0.002 0.000 0.297 108 F C 2.605 178.471 175.800 0.110 0.000 1.123 108 F CA 1.408 59.413 58.000 0.009 0.000 1.199 108 F CB -1.072 37.938 39.000 0.017 0.000 0.972 108 F HN 0.114 nan 8.300 nan 0.000 0.474 109 A N -0.946 122.077 122.820 0.338 0.000 2.019 109 A HA -0.189 4.132 4.320 0.002 0.000 0.219 109 A C 2.090 179.836 177.584 0.270 0.000 1.164 109 A CA 1.246 53.437 52.037 0.257 0.000 0.644 109 A CB -1.292 17.836 19.000 0.214 0.000 0.805 109 A HN 0.391 nan 8.150 nan 0.000 0.449 110 F N -1.050 119.026 119.950 0.211 0.000 2.128 110 F HA -0.072 4.456 4.527 0.001 0.000 0.295 110 F C 2.136 178.189 175.800 0.421 0.000 1.100 110 F CA 1.457 59.624 58.000 0.278 0.000 1.260 110 F CB -0.324 38.856 39.000 0.301 0.000 1.009 110 F HN 0.353 nan 8.300 nan 0.000 0.476 111 Y N 0.286 120.768 120.300 0.303 0.000 2.242 111 Y HA -0.203 4.349 4.550 0.002 0.000 0.291 111 Y C 2.397 178.357 175.900 0.099 0.000 1.137 111 Y CA 0.981 59.213 58.100 0.220 0.000 1.181 111 Y CB -0.308 38.272 38.460 0.200 0.000 0.989 111 Y HN 0.130 nan 8.280 nan 0.000 0.527 112 E N 0.206 120.566 120.200 0.267 0.000 2.077 112 E HA -0.240 4.111 4.350 0.002 0.000 0.193 112 E C 2.157 178.799 176.600 0.070 0.000 0.989 112 E CA 0.919 57.409 56.400 0.150 0.000 0.800 112 E CB -0.143 29.641 29.700 0.140 0.000 0.746 112 E HN 0.324 nan 8.360 nan 0.000 0.452 113 R N 0.608 121.126 120.500 0.030 0.000 2.075 113 R HA -0.093 4.248 4.340 0.002 0.000 0.232 113 R C 2.228 178.468 176.300 -0.099 0.000 1.126 113 R CA 1.244 57.313 56.100 -0.053 0.000 0.963 113 R CB -0.173 30.054 30.300 -0.121 0.000 0.858 113 R HN 0.142 nan 8.270 nan 0.000 0.435 114 A N 0.458 123.197 122.820 -0.134 0.000 1.972 114 A HA -0.203 4.118 4.320 0.002 0.000 0.219 114 A C 1.984 179.552 177.584 -0.027 0.000 1.169 114 A CA 1.349 53.327 52.037 -0.099 0.000 0.635 114 A CB -0.411 18.609 19.000 0.034 0.000 0.810 114 A HN 0.477 nan 8.150 nan 0.000 0.446 115 Q N -0.476 119.324 119.800 0.001 0.000 2.124 115 Q HA -0.135 4.207 4.340 0.002 0.000 0.202 115 Q C 1.393 177.386 176.000 -0.012 0.000 0.977 115 Q CA 1.565 57.368 55.803 -0.001 0.000 0.850 115 Q CB -0.128 28.625 28.738 0.025 0.000 0.901 115 Q HN 0.628 nan 8.270 nan 0.000 0.429 116 K N -0.145 120.249 120.400 -0.009 0.000 2.404 116 K HA 0.232 4.553 4.320 0.002 0.000 0.194 116 K C 0.278 176.878 176.600 0.000 0.000 1.023 116 K CA -0.206 56.078 56.287 -0.004 0.000 1.094 116 K CB 0.626 33.129 32.500 0.005 0.000 0.841 116 K HN 0.056 nan 8.250 nan 0.000 0.523 117 A N 0.657 123.468 122.820 -0.015 0.000 2.429 117 A HA 0.030 4.351 4.320 0.002 0.000 0.242 117 A C 0.670 178.280 177.584 0.044 0.000 1.088 117 A CA -0.145 51.897 52.037 0.008 0.000 0.784 117 A CB 0.016 18.992 19.000 -0.040 0.000 1.038 117 A HN 0.335 nan 8.150 nan 0.000 0.501 118 F N 0.590 120.509 119.950 -0.052 0.000 2.234 118 F HA 0.362 4.889 4.527 0.001 0.000 0.296 118 F C 0.977 176.739 175.800 -0.063 0.000 1.089 118 F CA 1.515 59.490 58.000 -0.042 0.000 1.343 118 F CB 0.055 39.045 39.000 -0.017 0.000 1.040 118 F HN 0.789 nan 8.300 nan 0.000 0.498 119 A N -0.314 122.518 122.820 0.019 0.000 2.586 119 A HA 0.610 4.931 4.320 0.002 0.000 0.291 119 A C -1.605 175.898 177.584 -0.135 0.000 1.062 119 A CA -0.617 51.362 52.037 -0.096 0.000 0.666 119 A CB 0.627 19.609 19.000 -0.030 0.000 1.281 119 A HN 0.056 nan 8.150 nan 0.000 0.421 120 I N 1.050 121.516 120.570 -0.173 0.000 2.468 120 I HA 0.372 4.543 4.170 0.002 0.000 0.285 120 I C -0.979 174.995 176.117 -0.238 0.000 1.039 120 I CA -0.815 60.363 61.300 -0.203 0.000 1.074 120 I CB 2.086 40.022 38.000 -0.107 0.000 1.228 120 I HN 0.304 nan 8.210 nan 0.000 0.436 121 V N 7.363 127.067 119.914 -0.349 0.000 2.288 121 V HA 0.288 4.409 4.120 0.002 0.000 0.266 121 V C 0.232 176.244 176.094 -0.136 0.000 1.048 121 V CA -0.427 61.708 62.300 -0.274 0.000 0.842 121 V CB 1.356 32.914 31.823 -0.441 0.000 1.064 121 V HN 0.551 nan 8.190 nan 0.000 0.472 122 I N 6.210 126.734 120.570 -0.077 0.000 2.379 122 I HA 0.302 4.473 4.170 0.002 0.000 0.290 122 I C 1.037 177.162 176.117 0.013 0.000 1.063 122 I CA 0.271 61.562 61.300 -0.015 0.000 1.351 122 I CB 0.890 38.892 38.000 0.003 0.000 1.410 122 I HN 0.793 nan 8.210 nan 0.000 0.505 123 T N 2.615 117.183 114.554 0.024 0.000 2.888 123 T HA 0.430 4.781 4.350 0.002 0.000 0.283 123 T C 1.056 175.754 174.700 -0.003 0.000 1.013 123 T CA -0.158 61.957 62.100 0.026 0.000 0.938 123 T CB 1.345 70.239 68.868 0.043 0.000 1.298 123 T HN 0.601 nan 8.240 nan 0.000 0.580 124 G N -0.663 108.134 108.800 -0.004 0.000 3.042 124 G HA2 0.136 4.097 3.960 0.002 0.000 0.212 124 G HA3 0.136 4.097 3.960 0.002 0.000 0.212 124 G C 0.417 175.298 174.900 -0.033 0.000 1.166 124 G CA -0.290 44.799 45.100 -0.019 0.000 0.767 124 G HN 0.678 nan 8.290 nan 0.000 0.546 125 E N 0.730 120.918 120.200 -0.020 0.000 2.585 125 E HA 0.045 4.396 4.350 0.002 0.000 0.252 125 E C 0.804 177.360 176.600 -0.074 0.000 0.981 125 E CA 0.164 56.565 56.400 0.001 0.000 0.943 125 E CB 0.615 30.352 29.700 0.063 0.000 0.923 125 E HN 0.253 nan 8.360 nan 0.000 0.486 126 R N 1.416 121.910 120.500 -0.009 0.000 2.308 126 R HA 0.148 4.489 4.340 0.002 0.000 0.202 126 R C 0.498 176.940 176.300 0.237 0.000 0.898 126 R CA -0.039 56.086 56.100 0.042 0.000 1.046 126 R CB 0.536 30.888 30.300 0.086 0.000 1.026 126 R HN 0.348 nan 8.270 nan 0.000 0.512 127 A N 2.104 125.007 122.820 0.139 0.000 2.462 127 A HA 0.125 4.446 4.320 0.002 0.000 0.243 127 A C 0.181 177.859 177.584 0.156 0.000 1.076 127 A CA 0.007 52.118 52.037 0.123 0.000 0.773 127 A CB 0.326 19.363 19.000 0.061 0.000 1.010 127 A HN 0.074 nan 8.150 nan 0.000 0.493 128 K N 0.578 121.043 120.400 0.108 0.000 2.276 128 K HA 0.191 4.512 4.320 0.002 0.000 0.259 128 K C -0.760 175.879 176.600 0.064 0.000 1.001 128 K CA 0.230 56.523 56.287 0.010 0.000 0.927 128 K CB 0.007 32.479 32.500 -0.048 0.000 0.969 128 K HN 0.634 nan 8.250 nan 0.000 0.490 129 Y N -1.099 119.221 120.300 0.035 0.000 3.108 129 Y HA -0.245 4.306 4.550 0.002 0.000 0.208 129 Y C 1.129 176.994 175.900 -0.058 0.000 1.245 129 Y CA 0.401 58.477 58.100 -0.040 0.000 1.171 129 Y CB -1.813 36.596 38.460 -0.085 0.000 1.331 129 Y HN 0.926 nan 8.280 nan 0.000 0.534 130 G N -0.378 108.468 108.800 0.077 0.000 3.088 130 G HA2 0.003 3.964 3.960 0.002 0.000 0.217 130 G HA3 0.003 3.964 3.960 0.002 0.000 0.217 130 G C 0.505 175.536 174.900 0.218 0.000 1.159 130 G CA -0.306 44.870 45.100 0.126 0.000 0.760 130 G HN 0.313 nan 8.290 nan 0.000 0.550 131 N N 0.655 119.389 118.700 0.056 0.000 2.492 131 N HA 0.265 5.006 4.740 0.002 0.000 0.260 131 N C -0.926 174.653 175.510 0.114 0.000 1.215 131 N CA 0.295 53.342 53.050 -0.006 0.000 0.923 131 N CB 2.157 40.496 38.487 -0.247 0.000 1.092 131 N HN 0.184 nan 8.380 nan 0.000 0.448 132 I N 1.551 122.252 120.570 0.219 0.000 2.644 132 I HA 0.289 4.460 4.170 0.002 0.000 0.291 132 I C -1.500 174.779 176.117 0.271 0.000 1.180 132 I CA -0.747 60.717 61.300 0.274 0.000 1.040 132 I CB 1.876 40.023 38.000 0.244 0.000 1.255 132 I HN 0.345 nan 8.210 nan 0.000 0.422 133 L N 7.555 128.952 121.223 0.289 0.000 2.309 133 L HA 0.620 4.961 4.340 0.002 0.000 0.282 133 L C -1.723 175.242 176.870 0.159 0.000 1.036 133 L CA -0.597 54.343 54.840 0.166 0.000 0.806 133 L CB 1.412 43.523 42.059 0.088 0.000 1.220 133 L HN 0.550 nan 8.230 nan 0.000 0.429 134 L N 5.269 126.576 121.223 0.139 0.000 2.356 134 L HA 0.498 4.839 4.340 0.002 0.000 0.277 134 L C -0.496 176.527 176.870 0.255 0.000 0.996 134 L CA -0.125 54.823 54.840 0.179 0.000 0.822 134 L CB 1.710 43.818 42.059 0.082 0.000 1.256 134 L HN 0.500 nan 8.230 nan 0.000 0.413 135 K N 3.215 123.788 120.400 0.288 0.000 2.235 135 K HA 0.379 4.700 4.320 0.002 0.000 0.266 135 K C -0.551 176.207 176.600 0.263 0.000 0.980 135 K CA -0.745 55.688 56.287 0.244 0.000 0.849 135 K CB 1.121 33.711 32.500 0.149 0.000 1.098 135 K HN 0.467 nan 8.250 nan 0.000 0.445 136 K N 2.234 122.724 120.400 0.150 0.000 2.298 136 K HA 0.226 4.547 4.320 0.002 0.000 0.280 136 K C 0.052 176.596 176.600 -0.095 0.000 1.032 136 K CA -0.256 55.864 56.287 -0.279 0.000 0.958 136 K CB 1.023 33.247 32.500 -0.461 0.000 0.978 136 K HN 0.802 nan 8.250 nan 0.000 0.472 137 G N 1.524 110.209 108.800 -0.191 0.000 2.782 137 G HA2 0.314 4.275 3.960 0.002 0.000 0.201 137 G HA3 0.314 4.275 3.960 0.002 0.000 0.201 137 G C -0.960 173.763 174.900 -0.295 0.000 1.374 137 G CA -0.651 44.379 45.100 -0.117 0.000 1.039 137 G HN 0.452 nan 8.290 nan 0.000 0.576 138 V N 0.865 120.565 119.914 -0.357 0.000 2.383 138 V HA 0.300 4.421 4.120 0.002 0.000 0.275 138 V C 0.274 176.258 176.094 -0.185 0.000 1.036 138 V CA -0.467 61.647 62.300 -0.310 0.000 0.889 138 V CB 0.954 32.589 31.823 -0.312 0.000 0.985 138 V HN 0.625 nan 8.190 nan 0.000 0.459 139 T N 7.928 122.384 114.554 -0.164 0.000 2.799 139 T HA 0.280 4.631 4.350 0.002 0.000 0.296 139 T C -1.197 173.453 174.700 -0.084 0.000 0.947 139 T CA -0.421 61.606 62.100 -0.122 0.000 1.141 139 T CB 0.583 69.384 68.868 -0.112 0.000 0.891 139 T HN 0.702 nan 8.240 nan 0.000 0.533 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.073 63.100 -0.046 0.000 0.800 140 P CB 0.000 31.677 31.700 -0.038 0.000 0.726