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 1drk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDTIALVVST LNNPFFVSLK DGAQKEADKL GYNLVVLDSQ NNPAKELANV DATA SEQUENCE QDLTVRGTKI LLINPTDSDA VGNAVKMANQ ANIPVITLDR QATKGEVVSH DATA SEQUENCE IASDNVLGGK IAGDYIAKKA GEGAKVIELQ GTAATSAARE RGEGFQQAVA DATA SEQUENCE AHKFNVLASQ PADFDRIKGL NVMQNLLTAH PDVQAVFAQN DEMALGALRA DATA SEQUENCE LQTAGKSDVM VVGFDGTPDG EKAVNDGKLA ATIAQLPDQI GAKGVETADK DATA SEQUENCE VLKGEKVQAK YPVDLKLVVK Q 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.634 176.600 0.057 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 1 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 2 D N 2.876 123.350 120.400 0.123 0.000 2.341 2 D HA 0.232 nan 4.640 nan 0.000 0.245 2 D C -0.392 176.045 176.300 0.228 0.000 1.106 2 D CA -0.077 54.040 54.000 0.195 0.000 0.905 2 D CB 1.073 42.049 40.800 0.294 0.000 1.202 2 D HN 0.295 8.713 8.370 0.080 0.000 0.426 3 T N 2.303 116.929 114.554 0.119 0.000 2.837 3 T HA 0.630 nan 4.350 nan 0.000 0.285 3 T C -0.969 173.739 174.700 0.014 0.000 0.984 3 T CA 0.218 62.362 62.100 0.074 0.000 1.049 3 T CB 0.956 69.849 68.868 0.042 0.000 0.947 3 T HN 0.513 8.807 8.240 0.090 0.000 0.472 4 I N 5.030 125.589 120.570 -0.018 0.000 2.474 4 I HA 0.758 nan 4.170 nan 0.000 0.294 4 I C -2.346 173.748 176.117 -0.037 0.000 1.005 4 I CA -1.450 59.803 61.300 -0.079 0.000 1.113 4 I CB 3.238 41.135 38.000 -0.171 0.000 1.289 4 I HN 0.923 9.144 8.210 0.020 0.000 0.436 5 A N 6.254 129.053 122.820 -0.035 0.000 2.324 5 A HA 0.962 nan 4.320 nan 0.000 0.330 5 A C -2.806 174.765 177.584 -0.021 0.000 1.165 5 A CA -2.084 49.941 52.037 -0.020 0.000 0.813 5 A CB 2.507 21.499 19.000 -0.014 0.000 1.197 5 A HN 0.707 8.831 8.150 -0.043 0.000 0.484 6 L N 3.839 125.053 121.223 -0.014 0.000 2.342 6 L HA 0.706 nan 4.340 nan 0.000 0.276 6 L C -2.190 174.673 176.870 -0.013 0.000 0.997 6 L CA -0.841 53.992 54.840 -0.011 0.000 0.838 6 L CB 2.946 45.002 42.059 -0.006 0.000 1.224 6 L HN 0.727 8.951 8.230 -0.011 0.000 0.416 7 V N 8.930 128.834 119.914 -0.016 0.000 2.318 7 V HA 0.476 nan 4.120 nan 0.000 0.271 7 V C -1.930 174.134 176.094 -0.050 0.000 1.030 7 V CA -0.861 61.422 62.300 -0.028 0.000 0.844 7 V CB -0.136 31.672 31.823 -0.024 0.000 1.015 7 V HN 0.775 8.958 8.190 -0.012 0.000 0.460 8 V N 8.280 128.150 119.914 -0.072 0.000 2.612 8 V HA 0.597 nan 4.120 nan 0.000 0.301 8 V C -0.509 175.446 176.094 -0.231 0.000 1.046 8 V CA -2.829 59.382 62.300 -0.150 0.000 0.946 8 V CB 3.901 35.667 31.823 -0.095 0.000 1.003 8 V HN 0.636 8.793 8.190 -0.055 0.000 0.459 9 S N 5.980 121.422 115.700 -0.429 0.000 2.368 9 S HA -0.142 nan 4.470 nan 0.000 0.225 9 S C -0.586 173.856 174.600 -0.264 0.000 1.030 9 S CA 3.426 61.413 58.200 -0.355 0.000 0.999 9 S CB 0.778 63.707 63.200 -0.452 0.000 0.844 9 S HN 0.179 8.359 8.310 -0.639 -0.254 0.459 10 T N -2.451 111.907 114.554 -0.326 0.000 2.886 10 T HA 0.172 nan 4.350 nan 0.000 0.330 10 T C -1.136 173.564 174.700 -0.000 0.000 1.488 10 T CA -0.238 61.800 62.100 -0.103 0.000 1.054 10 T CB 1.715 70.576 68.868 -0.013 0.000 1.348 10 T HN -0.479 7.401 8.240 -0.601 0.000 0.489 11 L N 3.486 124.736 121.223 0.046 0.000 2.693 11 L HA 0.286 nan 4.340 nan 0.000 0.235 11 L C 0.493 177.423 176.870 0.100 0.000 1.127 11 L CA 0.037 54.931 54.840 0.090 0.000 0.914 11 L CB 1.016 43.105 42.059 0.050 0.000 1.193 11 L HN 0.368 8.612 8.230 0.024 0.000 0.502 12 N N 0.998 119.757 118.700 0.099 0.000 2.375 12 N HA -0.056 nan 4.740 nan 0.000 0.220 12 N C -1.725 173.858 175.510 0.121 0.000 1.170 12 N CA 0.380 53.484 53.050 0.090 0.000 0.833 12 N CB -0.044 38.483 38.487 0.068 0.000 1.069 12 N HN -0.589 7.783 8.380 0.088 0.061 0.479 13 N N -1.349 117.455 118.700 0.173 0.000 2.397 13 N HA 0.327 nan 4.740 nan 0.000 0.291 13 N C -2.078 173.518 175.510 0.143 0.000 1.065 13 N CA -2.981 50.176 53.050 0.177 0.000 0.884 13 N CB 1.918 40.580 38.487 0.291 0.000 1.551 13 N HN -0.633 7.751 8.380 0.196 0.113 0.487 14 P HA -0.233 nan 4.420 nan 0.000 0.216 14 P C 0.800 178.103 177.300 0.005 0.000 1.150 14 P CA 2.102 65.227 63.100 0.042 0.000 0.843 14 P CB 0.214 31.933 31.700 0.032 0.000 0.787 15 F N -1.327 118.517 119.950 -0.176 0.000 2.126 15 F HA -0.384 nan 4.527 nan 0.000 0.299 15 F C 1.152 176.722 175.800 -0.383 0.000 1.096 15 F CA 3.905 61.703 58.000 -0.337 0.000 1.255 15 F CB 0.271 38.940 39.000 -0.551 0.000 0.997 15 F HN -0.408 8.203 8.300 0.110 -0.244 0.479 16 F N -3.205 116.795 119.950 0.084 0.000 2.456 16 F HA -0.182 nan 4.527 nan 0.000 0.298 16 F C 2.109 177.870 175.800 -0.066 0.000 1.104 16 F CA 3.195 61.192 58.000 -0.005 0.000 1.435 16 F CB -0.746 38.306 39.000 0.087 0.000 1.078 16 F HN -0.624 7.615 8.300 0.048 0.089 0.546 17 V N 1.110 121.066 119.914 0.071 0.000 2.307 17 V HA -0.527 nan 4.120 nan 0.000 0.245 17 V C 1.706 177.770 176.094 -0.049 0.000 1.045 17 V CA 4.633 66.946 62.300 0.022 0.000 1.024 17 V CB -1.104 30.730 31.823 0.019 0.000 0.651 17 V HN -0.401 7.719 8.190 0.075 0.115 0.449 18 S N -0.229 115.395 115.700 -0.127 0.000 2.402 18 S HA -0.294 nan 4.470 nan 0.000 0.229 18 S C 1.867 176.350 174.600 -0.195 0.000 1.021 18 S CA 4.061 62.161 58.200 -0.166 0.000 0.974 18 S CB -0.482 62.585 63.200 -0.222 0.000 0.800 18 S HN -0.313 7.910 8.310 -0.145 0.000 0.484 19 L N 1.696 122.757 121.223 -0.269 0.000 2.046 19 L HA -0.331 nan 4.340 nan 0.000 0.208 19 L C 0.879 177.704 176.870 -0.076 0.000 1.077 19 L CA 3.231 57.944 54.840 -0.212 0.000 0.747 19 L CB -0.183 41.753 42.059 -0.205 0.000 0.896 19 L HN -0.384 7.554 8.230 -0.334 0.092 0.432 20 K N -1.114 119.269 120.400 -0.028 0.000 2.097 20 K HA -0.399 nan 4.320 nan 0.000 0.205 20 K C 2.089 178.676 176.600 -0.021 0.000 1.050 20 K CA 3.488 59.772 56.287 -0.005 0.000 0.938 20 K CB -0.424 32.087 32.500 0.018 0.000 0.718 20 K HN -0.431 7.808 8.250 -0.019 0.000 0.442 21 D N -1.070 119.308 120.400 -0.037 0.000 2.183 21 D HA -0.142 nan 4.640 nan 0.000 0.203 21 D C 2.500 178.777 176.300 -0.040 0.000 0.969 21 D CA 2.993 56.973 54.000 -0.035 0.000 0.842 21 D CB -0.497 40.279 40.800 -0.040 0.000 0.957 21 D HN -0.150 8.104 8.370 -0.049 0.087 0.484 22 G N -0.915 107.850 108.800 -0.058 0.000 2.402 22 G HA2 -0.244 nan 3.960 nan 0.000 0.216 22 G HA3 -0.244 nan 3.960 nan 0.000 0.216 22 G C 0.725 175.601 174.900 -0.040 0.000 1.162 22 G CA 1.823 46.889 45.100 -0.057 0.000 0.777 22 G HN -0.007 8.136 8.290 -0.075 0.101 0.539 23 A N 1.415 124.214 122.820 -0.035 0.000 1.898 23 A HA -0.238 nan 4.320 nan 0.000 0.216 23 A C 1.901 179.480 177.584 -0.008 0.000 1.181 23 A CA 2.757 54.781 52.037 -0.023 0.000 0.620 23 A CB -0.695 18.293 19.000 -0.019 0.000 0.819 23 A HN -0.231 7.895 8.150 -0.040 0.000 0.442 24 Q N -0.951 118.845 119.800 -0.007 0.000 2.084 24 Q HA -0.293 nan 4.340 nan 0.000 0.202 24 Q C 2.217 178.221 176.000 0.007 0.000 0.978 24 Q CA 2.944 58.749 55.803 0.004 0.000 0.844 24 Q CB -0.357 28.381 28.738 -0.000 0.000 0.898 24 Q HN -0.094 8.168 8.270 -0.013 0.000 0.426 25 K N -1.277 119.121 120.400 -0.004 0.000 2.148 25 K HA -0.312 nan 4.320 nan 0.000 0.204 25 K C 2.395 178.997 176.600 0.004 0.000 1.050 25 K CA 3.157 59.442 56.287 -0.004 0.000 0.942 25 K CB -0.078 32.414 32.500 -0.014 0.000 0.724 25 K HN -0.321 7.922 8.250 -0.012 0.000 0.446 26 E N -0.572 119.631 120.200 0.005 0.000 2.158 26 E HA -0.183 nan 4.350 nan 0.000 0.191 26 E C 1.816 178.451 176.600 0.058 0.000 0.982 26 E CA 2.393 58.803 56.400 0.017 0.000 0.823 26 E CB -0.270 29.431 29.700 0.001 0.000 0.766 26 E HN -0.596 7.658 8.360 -0.003 0.104 0.468 27 A N -0.122 122.737 122.820 0.065 0.000 1.902 27 A HA -0.273 nan 4.320 nan 0.000 0.217 27 A C 2.243 179.889 177.584 0.104 0.000 1.181 27 A CA 3.467 55.583 52.037 0.130 0.000 0.623 27 A CB -0.894 18.165 19.000 0.099 0.000 0.818 27 A HN 0.260 8.433 8.150 0.038 0.000 0.443 28 D N -1.891 118.539 120.400 0.050 0.000 2.123 28 D HA -0.221 nan 4.640 nan 0.000 0.196 28 D C 2.183 178.490 176.300 0.011 0.000 0.992 28 D CA 2.829 56.843 54.000 0.024 0.000 0.833 28 D CB -0.350 40.456 40.800 0.011 0.000 0.954 28 D HN -0.194 8.201 8.370 0.040 0.000 0.455 29 K N -0.600 119.809 120.400 0.016 0.000 2.009 29 K HA -0.192 nan 4.320 nan 0.000 0.210 29 K C 1.603 178.203 176.600 -0.001 0.000 1.049 29 K CA 2.429 58.719 56.287 0.005 0.000 0.929 29 K CB 0.368 32.873 32.500 0.009 0.000 0.714 29 K HN -0.661 7.535 8.250 0.022 0.068 0.440 30 L N -4.658 116.583 121.223 0.030 0.000 2.599 30 L HA -0.006 nan 4.340 nan 0.000 0.230 30 L C 0.199 176.961 176.870 -0.180 0.000 1.141 30 L CA 0.067 54.907 54.840 -0.001 0.000 0.877 30 L CB 0.332 42.492 42.059 0.168 0.000 1.009 30 L HN -0.163 8.108 8.230 0.070 0.000 0.447 31 G N -3.149 105.573 108.800 -0.129 0.000 2.248 31 G HA2 -0.359 nan 3.960 nan 0.000 0.252 31 G HA3 -0.359 nan 3.960 nan 0.000 0.252 31 G C -0.767 173.942 174.900 -0.319 0.000 1.085 31 G CA 0.096 45.072 45.100 -0.207 0.000 0.845 31 G HN -0.404 7.700 8.290 -0.034 0.165 0.494 32 Y N -1.775 118.521 120.300 -0.007 0.000 2.509 32 Y HA 0.064 nan 4.550 nan 0.000 0.341 32 Y C -1.196 174.701 175.900 -0.005 0.000 1.038 32 Y CA -0.976 57.121 58.100 -0.005 0.000 1.089 32 Y CB 2.310 40.767 38.460 -0.005 0.000 1.241 32 Y HN -0.121 8.110 8.280 0.101 0.109 0.468 33 N N 2.125 120.938 118.700 0.189 0.000 2.444 33 N HA 0.052 nan 4.740 nan 0.000 0.271 33 N C -1.931 173.632 175.510 0.089 0.000 1.069 33 N CA 0.065 53.176 53.050 0.102 0.000 0.965 33 N CB 1.750 40.281 38.487 0.073 0.000 1.092 33 N HN 0.121 8.639 8.380 0.229 0.000 0.476 34 L N 5.148 126.405 121.223 0.058 0.000 2.298 34 L HA 0.493 nan 4.340 nan 0.000 0.284 34 L C -1.377 175.504 176.870 0.019 0.000 1.013 34 L CA -0.829 54.030 54.840 0.032 0.000 0.824 34 L CB 1.624 43.699 42.059 0.026 0.000 1.221 34 L HN 0.130 8.392 8.230 0.052 0.000 0.418 35 V N 9.627 129.547 119.914 0.011 0.000 2.439 35 V HA 0.220 nan 4.120 nan 0.000 0.282 35 V C -1.406 174.689 176.094 0.001 0.000 1.039 35 V CA -0.576 61.728 62.300 0.007 0.000 0.913 35 V CB 1.128 32.954 31.823 0.005 0.000 0.983 35 V HN 0.843 9.037 8.190 0.007 0.000 0.460 36 V N 6.570 126.485 119.914 0.002 0.000 2.448 36 V HA 0.692 nan 4.120 nan 0.000 0.295 36 V C -0.751 175.341 176.094 -0.004 0.000 1.025 36 V CA -1.119 61.181 62.300 -0.001 0.000 0.859 36 V CB 0.528 32.353 31.823 0.002 0.000 0.988 36 V HN 0.268 8.460 8.190 0.003 0.000 0.431 37 L N 7.637 128.854 121.223 -0.009 0.000 2.362 37 L HA 0.441 nan 4.340 nan 0.000 0.275 37 L C -1.613 175.244 176.870 -0.022 0.000 0.998 37 L CA -1.117 53.715 54.840 -0.013 0.000 0.820 37 L CB 3.450 45.501 42.059 -0.013 0.000 1.270 37 L HN 0.917 9.140 8.230 -0.011 0.000 0.415 38 D N 2.562 122.949 120.400 -0.021 0.000 2.280 38 D HA 0.176 nan 4.640 nan 0.000 0.236 38 D C -0.331 175.949 176.300 -0.034 0.000 1.082 38 D CA -0.822 53.160 54.000 -0.031 0.000 0.834 38 D CB 0.735 41.525 40.800 -0.017 0.000 1.100 38 D HN 0.158 8.519 8.370 -0.014 0.000 0.486 39 S N 5.583 121.252 115.700 -0.052 0.000 2.528 39 S HA 0.058 nan 4.470 nan 0.000 0.219 39 S C -0.168 174.410 174.600 -0.037 0.000 0.985 39 S CA 1.164 59.337 58.200 -0.044 0.000 0.914 39 S CB 0.731 63.898 63.200 -0.056 0.000 0.776 39 S HN 0.385 8.651 8.310 -0.073 0.000 0.526 40 Q N -2.140 117.637 119.800 -0.039 0.000 2.481 40 Q HA -0.407 nan 4.340 nan 0.000 0.272 40 Q C -0.691 175.297 176.000 -0.019 0.000 1.157 40 Q CA 1.112 56.902 55.803 -0.023 0.000 0.935 40 Q CB -2.107 26.624 28.738 -0.011 0.000 1.338 40 Q HN -0.007 8.482 8.270 -0.049 -0.249 0.494 41 N N -7.231 111.448 118.700 -0.034 0.000 2.741 41 N HA -0.311 nan 4.740 nan 0.000 0.251 41 N C -1.427 174.075 175.510 -0.014 0.000 1.112 41 N CA 1.810 54.848 53.050 -0.021 0.000 0.750 41 N CB -0.634 37.856 38.487 0.004 0.000 1.119 41 N HN 0.478 8.797 8.380 -0.057 0.026 0.561 42 N N -0.314 118.374 118.700 -0.019 0.000 2.479 42 N HA 0.483 nan 4.740 nan 0.000 0.261 42 N C -1.782 173.718 175.510 -0.016 0.000 0.979 42 N CA -2.682 50.360 53.050 -0.014 0.000 0.930 42 N CB 1.071 39.551 38.487 -0.012 0.000 1.172 42 N HN -0.469 7.743 8.380 -0.026 0.152 0.499 43 P HA -0.175 nan 4.420 nan 0.000 0.218 43 P C 0.169 177.462 177.300 -0.011 0.000 1.148 43 P CA 2.302 65.394 63.100 -0.013 0.000 0.822 43 P CB 0.333 32.027 31.700 -0.010 0.000 0.784 44 A N -3.645 119.170 122.820 -0.010 0.000 1.929 44 A HA -0.194 nan 4.320 nan 0.000 0.216 44 A C 1.853 179.432 177.584 -0.009 0.000 1.176 44 A CA 2.957 54.989 52.037 -0.008 0.000 0.628 44 A CB -0.676 18.319 19.000 -0.007 0.000 0.816 44 A HN 0.032 8.368 8.150 -0.010 -0.191 0.444 45 K N -1.277 119.116 120.400 -0.011 0.000 2.097 45 K HA -0.262 nan 4.320 nan 0.000 0.205 45 K C 1.740 178.331 176.600 -0.015 0.000 1.050 45 K CA 2.705 58.985 56.287 -0.012 0.000 0.938 45 K CB -0.064 32.428 32.500 -0.014 0.000 0.718 45 K HN -0.665 7.697 8.250 -0.011 -0.119 0.442 46 E N -0.004 120.185 120.200 -0.018 0.000 2.058 46 E HA -0.344 nan 4.350 nan 0.000 0.194 46 E C 2.062 178.653 176.600 -0.014 0.000 0.997 46 E CA 3.146 59.534 56.400 -0.020 0.000 0.801 46 E CB -0.033 29.653 29.700 -0.023 0.000 0.746 46 E HN -0.189 8.160 8.360 -0.018 0.000 0.450 47 L N -0.602 120.614 121.223 -0.011 0.000 2.017 47 L HA -0.338 nan 4.340 nan 0.000 0.208 47 L C 1.659 178.525 176.870 -0.007 0.000 1.073 47 L CA 3.209 58.044 54.840 -0.008 0.000 0.745 47 L CB -0.419 41.636 42.059 -0.007 0.000 0.894 47 L HN -0.290 7.933 8.230 -0.012 0.000 0.432 48 A N -2.000 120.816 122.820 -0.007 0.000 1.972 48 A HA -0.396 nan 4.320 nan 0.000 0.219 48 A C 2.103 179.683 177.584 -0.007 0.000 1.169 48 A CA 3.203 55.236 52.037 -0.006 0.000 0.635 48 A CB -0.976 18.020 19.000 -0.006 0.000 0.810 48 A HN -0.121 8.024 8.150 -0.008 0.000 0.446 49 N N -1.191 117.503 118.700 -0.009 0.000 2.084 49 N HA -0.255 nan 4.740 nan 0.000 0.190 49 N C 2.405 177.910 175.510 -0.008 0.000 1.030 49 N CA 2.811 55.855 53.050 -0.009 0.000 0.849 49 N CB -0.232 38.247 38.487 -0.014 0.000 1.012 49 N HN -0.273 7.998 8.380 -0.010 0.103 0.423 50 V N 0.973 120.882 119.914 -0.008 0.000 2.427 50 V HA -0.391 nan 4.120 nan 0.000 0.248 50 V C 1.941 178.033 176.094 -0.004 0.000 1.051 50 V CA 4.227 66.524 62.300 -0.006 0.000 1.048 50 V CB -0.723 31.097 31.823 -0.006 0.000 0.666 50 V HN 0.018 8.202 8.190 -0.009 0.000 0.456 51 Q N -1.436 118.361 119.800 -0.004 0.000 2.124 51 Q HA -0.372 nan 4.340 nan 0.000 0.202 51 Q C 2.973 178.972 176.000 -0.002 0.000 0.977 51 Q CA 3.374 59.176 55.803 -0.003 0.000 0.850 51 Q CB -0.310 28.427 28.738 -0.003 0.000 0.901 51 Q HN 0.041 8.308 8.270 -0.005 0.000 0.429 52 D N 0.608 121.007 120.400 -0.002 0.000 2.149 52 D HA -0.161 nan 4.640 nan 0.000 0.201 52 D C 2.646 178.946 176.300 -0.001 0.000 0.972 52 D CA 3.442 57.442 54.000 -0.001 0.000 0.835 52 D CB 0.116 40.915 40.800 -0.002 0.000 0.966 52 D HN -0.389 7.967 8.370 -0.003 0.012 0.476 53 L N -1.383 119.839 121.223 -0.002 0.000 2.093 53 L HA -0.220 nan 4.340 nan 0.000 0.208 53 L C 2.489 179.359 176.870 0.000 0.000 1.085 53 L CA 2.683 57.523 54.840 -0.001 0.000 0.755 53 L CB 0.010 42.066 42.059 -0.003 0.000 0.904 53 L HN -0.356 7.873 8.230 -0.003 0.000 0.435 54 T N -4.675 109.878 114.554 -0.000 0.000 3.077 54 T HA -0.222 nan 4.350 nan 0.000 0.269 54 T C 0.836 175.537 174.700 0.002 0.000 1.146 54 T CA 2.869 64.970 62.100 0.001 0.000 1.091 54 T CB -0.657 68.211 68.868 0.001 0.000 0.892 54 T HN -0.135 8.105 8.240 -0.001 0.000 0.533 55 V N -6.013 113.902 119.914 0.003 0.000 3.432 55 V HA 0.424 nan 4.120 nan 0.000 0.298 55 V C 0.612 176.709 176.094 0.005 0.000 1.464 55 V CA -0.220 62.083 62.300 0.004 0.000 1.046 55 V CB 0.203 32.028 31.823 0.003 0.000 0.887 55 V HN -0.557 7.549 8.190 0.002 0.085 0.441 56 R N 0.821 121.324 120.500 0.005 0.000 2.320 56 R HA 0.092 nan 4.340 nan 0.000 0.211 56 R C 0.838 177.144 176.300 0.010 0.000 0.931 56 R CA -0.298 55.806 56.100 0.007 0.000 1.071 56 R CB -0.182 30.122 30.300 0.006 0.000 1.025 56 R HN -0.164 7.978 8.270 0.004 0.130 0.495 57 G N -0.253 108.553 108.800 0.010 0.000 2.147 57 G HA2 -0.274 nan 3.960 nan 0.000 0.244 57 G HA3 -0.274 nan 3.960 nan 0.000 0.244 57 G C -0.574 174.335 174.900 0.015 0.000 1.005 57 G CA 0.089 45.197 45.100 0.013 0.000 0.713 57 G HN 0.012 8.224 8.290 0.008 0.083 0.515 58 T N 0.590 115.150 114.554 0.009 0.000 2.853 58 T HA -0.136 nan 4.350 nan 0.000 0.298 58 T C 0.527 175.228 174.700 0.002 0.000 0.978 58 T CA 1.489 63.592 62.100 0.004 0.000 1.152 58 T CB 0.153 69.020 68.868 -0.002 0.000 0.914 58 T HN -0.664 7.544 8.240 0.007 0.036 0.539 59 K N 6.189 126.588 120.400 -0.001 0.000 2.284 59 K HA 0.138 nan 4.320 nan 0.000 0.198 59 K C -0.599 175.987 176.600 -0.023 0.000 1.048 59 K CA 0.523 56.809 56.287 -0.003 0.000 0.987 59 K CB 1.253 33.761 32.500 0.013 0.000 0.800 59 K HN 0.722 8.970 8.250 -0.003 0.000 0.486 60 I N -2.624 117.919 120.570 -0.045 0.000 2.752 60 I HA 0.314 nan 4.170 nan 0.000 0.295 60 I C -2.440 173.651 176.117 -0.044 0.000 1.219 60 I CA -0.731 60.538 61.300 -0.053 0.000 1.030 60 I CB 4.814 42.756 38.000 -0.097 0.000 1.259 60 I HN -0.804 7.378 8.210 -0.046 0.000 0.423 61 L N 5.539 126.746 121.223 -0.027 0.000 2.316 61 L HA 0.726 nan 4.340 nan 0.000 0.280 61 L C -2.446 174.418 176.870 -0.011 0.000 1.006 61 L CA -1.365 53.465 54.840 -0.018 0.000 0.836 61 L CB 2.265 44.319 42.059 -0.007 0.000 1.221 61 L HN 0.627 8.845 8.230 -0.020 0.000 0.418 62 L N 7.365 128.580 121.223 -0.014 0.000 2.264 62 L HA 0.631 nan 4.340 nan 0.000 0.289 62 L C -1.692 175.183 176.870 0.010 0.000 1.044 62 L CA -0.578 54.262 54.840 0.001 0.000 0.807 62 L CB 0.534 42.587 42.059 -0.009 0.000 1.192 62 L HN 0.952 9.168 8.230 -0.023 0.000 0.425 63 I N 3.397 123.983 120.570 0.027 0.000 2.582 63 I HA 0.513 nan 4.170 nan 0.000 0.292 63 I C -2.799 173.343 176.117 0.043 0.000 1.066 63 I CA -1.949 59.364 61.300 0.021 0.000 1.053 63 I CB 3.860 41.868 38.000 0.013 0.000 1.241 63 I HN 0.907 9.142 8.210 0.041 0.000 0.421 64 N N 9.028 127.736 118.700 0.015 0.000 2.609 64 N HA 0.283 nan 4.740 nan 0.000 0.234 64 N C -2.418 173.073 175.510 -0.032 0.000 1.001 64 N CA -2.711 50.351 53.050 0.020 0.000 0.926 64 N CB 1.270 39.744 38.487 -0.022 0.000 1.130 64 N HN 0.171 8.541 8.380 -0.016 0.000 0.510 65 P HA -0.081 nan 4.420 nan 0.000 0.264 65 P C 0.267 177.553 177.300 -0.022 0.000 1.183 65 P CA -0.000 63.097 63.100 -0.004 0.000 0.763 65 P CB 0.744 32.456 31.700 0.018 0.000 0.807 66 T N -2.000 112.535 114.554 -0.031 0.000 3.023 66 T HA -0.209 nan 4.350 nan 0.000 0.266 66 T C -0.667 174.037 174.700 0.007 0.000 1.093 66 T CA 0.977 63.062 62.100 -0.026 0.000 1.129 66 T CB 0.250 69.099 68.868 -0.031 0.000 0.899 66 T HN 0.330 8.857 8.240 -0.029 -0.305 0.491 67 D N -0.837 119.566 120.400 0.006 0.000 2.764 67 D HA 0.099 nan 4.640 nan 0.000 0.227 67 D C -0.351 175.953 176.300 0.007 0.000 1.347 67 D CA -0.569 53.437 54.000 0.010 0.000 0.953 67 D CB 2.175 42.975 40.800 0.000 0.000 1.476 67 D HN -0.798 7.532 8.370 -0.001 0.039 0.585 68 S N 5.151 120.858 115.700 0.011 0.000 2.400 68 S HA -0.380 nan 4.470 nan 0.000 0.232 68 S C 1.520 176.115 174.600 -0.008 0.000 1.025 68 S CA 3.692 61.892 58.200 0.000 0.000 0.993 68 S CB 0.252 63.451 63.200 -0.002 0.000 0.808 68 S HN 0.636 8.957 8.310 0.018 0.000 0.478 69 D N 0.254 120.650 120.400 -0.006 0.000 2.240 69 D HA 0.042 nan 4.640 nan 0.000 0.206 69 D C 1.618 177.913 176.300 -0.008 0.000 0.963 69 D CA 2.394 56.389 54.000 -0.009 0.000 0.863 69 D CB -0.157 40.638 40.800 -0.008 0.000 0.973 69 D HN -0.102 8.468 8.370 -0.004 -0.203 0.501 70 A N -0.121 122.696 122.820 -0.006 0.000 2.123 70 A HA 0.056 nan 4.320 nan 0.000 0.214 70 A C 1.992 179.572 177.584 -0.006 0.000 1.152 70 A CA 1.966 53.999 52.037 -0.007 0.000 0.728 70 A CB -0.021 18.975 19.000 -0.007 0.000 0.814 70 A HN -0.383 8.057 8.150 -0.005 -0.293 0.464 71 V N -1.358 118.552 119.914 -0.006 0.000 3.141 71 V HA -0.226 nan 4.120 nan 0.000 0.265 71 V C 0.911 177.002 176.094 -0.005 0.000 1.126 71 V CA 1.144 63.441 62.300 -0.005 0.000 1.141 71 V CB -0.622 31.199 31.823 -0.003 0.000 0.743 71 V HN -0.239 7.909 8.190 -0.005 0.039 0.492 72 G N -0.604 108.192 108.800 -0.006 0.000 2.469 72 G HA2 -0.465 nan 3.960 nan 0.000 0.219 72 G HA3 -0.465 nan 3.960 nan 0.000 0.219 72 G C 0.747 175.644 174.900 -0.004 0.000 1.150 72 G CA 2.610 47.706 45.100 -0.006 0.000 0.763 72 G HN -0.304 7.920 8.290 -0.007 0.062 0.561 73 N N 1.297 119.994 118.700 -0.004 0.000 2.166 73 N HA -0.288 nan 4.740 nan 0.000 0.186 73 N C 2.021 177.529 175.510 -0.003 0.000 1.019 73 N CA 2.819 55.867 53.050 -0.004 0.000 0.856 73 N CB -0.529 37.955 38.487 -0.004 0.000 0.993 73 N HN -0.581 7.796 8.380 -0.005 0.000 0.426 74 A N 0.492 123.310 122.820 -0.004 0.000 1.898 74 A HA -0.163 nan 4.320 nan 0.000 0.216 74 A C 2.214 179.797 177.584 -0.001 0.000 1.181 74 A CA 2.948 54.983 52.037 -0.003 0.000 0.620 74 A CB -0.605 18.392 19.000 -0.005 0.000 0.819 74 A HN -0.449 7.612 8.150 -0.004 0.086 0.442 75 V N -0.806 119.108 119.914 -0.000 0.000 2.343 75 V HA -0.536 nan 4.120 nan 0.000 0.247 75 V C 2.259 178.353 176.094 0.001 0.000 1.051 75 V CA 4.667 66.968 62.300 0.002 0.000 1.036 75 V CB -1.158 30.666 31.823 0.003 0.000 0.654 75 V HN 0.082 8.271 8.190 -0.001 0.000 0.451 76 K N -1.377 119.023 120.400 -0.000 0.000 2.148 76 K HA -0.306 nan 4.320 nan 0.000 0.204 76 K C 2.515 179.115 176.600 0.000 0.000 1.050 76 K CA 3.240 59.527 56.287 0.000 0.000 0.942 76 K CB -0.297 32.202 32.500 -0.001 0.000 0.724 76 K HN -0.145 8.104 8.250 -0.001 0.000 0.446 77 M N -0.954 118.645 119.600 -0.000 0.000 2.156 77 M HA -0.311 nan 4.480 nan 0.000 0.264 77 M C 1.940 178.240 176.300 0.001 0.000 1.067 77 M CA 3.570 58.870 55.300 -0.000 0.000 1.131 77 M CB -0.092 32.508 32.600 -0.001 0.000 1.368 77 M HN -0.494 7.686 8.290 -0.001 0.110 0.416 78 A N -0.774 122.046 122.820 0.001 0.000 1.908 78 A HA -0.411 nan 4.320 nan 0.000 0.218 78 A C 1.746 179.332 177.584 0.002 0.000 1.181 78 A CA 3.288 55.326 52.037 0.001 0.000 0.627 78 A CB -1.120 17.881 19.000 0.002 0.000 0.818 78 A HN 0.176 8.326 8.150 0.000 0.000 0.445 79 N N -1.876 116.826 118.700 0.003 0.000 2.104 79 N HA -0.385 nan 4.740 nan 0.000 0.190 79 N C 2.887 178.399 175.510 0.003 0.000 1.024 79 N CA 3.049 56.101 53.050 0.004 0.000 0.853 79 N CB -0.091 38.398 38.487 0.003 0.000 1.008 79 N HN 0.120 8.429 8.380 0.003 0.073 0.424 80 Q N 0.854 120.655 119.800 0.002 0.000 2.167 80 Q HA -0.189 nan 4.340 nan 0.000 0.202 80 Q C 0.970 176.971 176.000 0.003 0.000 0.970 80 Q CA 2.440 58.244 55.803 0.002 0.000 0.855 80 Q CB 0.067 28.805 28.738 0.002 0.000 0.911 80 Q HN -0.100 8.093 8.270 0.002 0.077 0.438 81 A N -3.228 119.593 122.820 0.003 0.000 2.238 81 A HA -0.003 nan 4.320 nan 0.000 0.208 81 A C -0.910 176.677 177.584 0.004 0.000 1.177 81 A CA 0.028 52.067 52.037 0.003 0.000 0.804 81 A CB 0.100 19.102 19.000 0.002 0.000 0.823 81 A HN -0.342 7.699 8.150 0.002 0.111 0.482 82 N N -4.268 114.435 118.700 0.004 0.000 2.747 82 N HA -0.378 nan 4.740 nan 0.000 0.249 82 N C -0.808 174.705 175.510 0.005 0.000 1.107 82 N CA 1.443 54.496 53.050 0.005 0.000 0.707 82 N CB -1.712 36.779 38.487 0.006 0.000 1.054 82 N HN -0.392 7.778 8.380 0.004 0.212 0.555 83 I N 0.576 121.148 120.570 0.003 0.000 2.330 83 I HA 0.181 nan 4.170 nan 0.000 0.289 83 I C -2.127 173.990 176.117 0.002 0.000 1.001 83 I CA -2.664 58.637 61.300 0.001 0.000 1.193 83 I CB 0.887 38.887 38.000 -0.001 0.000 1.345 83 I HN -0.352 7.842 8.210 0.003 0.019 0.461 84 P HA -0.038 nan 4.420 nan 0.000 0.266 84 P C -1.938 175.364 177.300 0.004 0.000 1.195 84 P CA -0.038 63.064 63.100 0.004 0.000 0.768 84 P CB 0.375 32.077 31.700 0.003 0.000 0.838 85 V N 2.853 122.775 119.914 0.013 0.000 2.448 85 V HA 0.686 nan 4.120 nan 0.000 0.295 85 V C -0.954 175.162 176.094 0.036 0.000 1.025 85 V CA -0.875 61.437 62.300 0.019 0.000 0.859 85 V CB 2.005 33.840 31.823 0.019 0.000 0.988 85 V HN 0.185 8.384 8.190 0.016 0.000 0.431 86 I N 7.476 128.070 120.570 0.040 0.000 2.436 86 I HA 0.621 nan 4.170 nan 0.000 0.289 86 I C -1.421 174.747 176.117 0.086 0.000 1.010 86 I CA -1.287 60.053 61.300 0.066 0.000 1.098 86 I CB 3.270 41.299 38.000 0.049 0.000 1.266 86 I HN 0.850 9.076 8.210 0.027 0.000 0.434 87 T N 4.658 119.300 114.554 0.148 0.000 2.875 87 T HA 0.753 nan 4.350 nan 0.000 0.284 87 T C -1.078 173.742 174.700 0.199 0.000 0.995 87 T CA -2.400 59.819 62.100 0.199 0.000 1.060 87 T CB 0.987 70.015 68.868 0.266 0.000 0.967 87 T HN 0.407 8.751 8.240 0.175 0.000 0.476 88 L N 2.496 123.818 121.223 0.164 0.000 2.362 88 L HA 0.499 nan 4.340 nan 0.000 0.275 88 L C 0.346 177.339 176.870 0.205 0.000 0.998 88 L CA -0.895 54.014 54.840 0.116 0.000 0.820 88 L CB 1.881 44.001 42.059 0.103 0.000 1.270 88 L HN 0.118 8.442 8.230 0.158 0.000 0.415 89 D N 2.515 123.018 120.400 0.173 0.000 3.322 89 D HA -0.439 nan 4.640 nan 0.000 0.190 89 D C -1.248 175.240 176.300 0.313 0.000 1.485 89 D CA 3.431 57.586 54.000 0.258 0.000 2.184 89 D CB -0.060 40.974 40.800 0.391 0.000 1.315 89 D HN 1.037 9.309 8.370 0.017 0.109 0.435 90 R N -0.972 119.727 120.500 0.332 0.000 2.740 90 R HA 0.347 nan 4.340 nan 0.000 0.282 90 R C -1.348 175.052 176.300 0.167 0.000 0.969 90 R CA -1.315 54.924 56.100 0.233 0.000 0.918 90 R CB 2.277 32.668 30.300 0.151 0.000 1.175 90 R HN -0.175 8.187 8.270 0.307 0.092 0.464 91 Q N 1.039 120.803 119.800 -0.060 0.000 2.318 91 Q HA -0.026 nan 4.340 nan 0.000 0.222 91 Q C -1.044 174.898 176.000 -0.097 0.000 1.003 91 Q CA -0.537 55.106 55.803 -0.267 0.000 0.936 91 Q CB 1.598 30.140 28.738 -0.326 0.000 1.204 91 Q HN 0.056 8.310 8.270 -0.026 0.000 0.524 92 A N -0.582 122.179 122.820 -0.097 0.000 2.273 92 A HA 0.264 nan 4.320 nan 0.000 0.315 92 A C -0.048 177.506 177.584 -0.051 0.000 1.256 92 A CA -0.747 51.263 52.037 -0.045 0.000 0.851 92 A CB 0.541 19.529 19.000 -0.020 0.000 1.172 92 A HN 0.159 8.222 8.150 -0.146 0.000 0.508 93 T N 3.643 118.175 114.554 -0.037 0.000 2.915 93 T HA -0.232 nan 4.350 nan 0.000 0.269 93 T C 0.488 175.174 174.700 -0.023 0.000 1.071 93 T CA 2.228 64.309 62.100 -0.032 0.000 1.132 93 T CB 0.235 69.089 68.868 -0.022 0.000 0.878 93 T HN 0.598 8.821 8.240 -0.029 0.000 0.479 94 K N -1.293 119.096 120.400 -0.018 0.000 2.482 94 K HA 0.288 nan 4.320 nan 0.000 0.257 94 K C -1.402 175.193 176.600 -0.009 0.000 0.969 94 K CA -1.107 55.173 56.287 -0.012 0.000 0.842 94 K CB 3.078 35.572 32.500 -0.009 0.000 1.359 94 K HN -0.230 7.978 8.250 -0.018 0.031 0.441 95 G N 0.294 109.091 108.800 -0.006 0.000 2.663 95 G HA2 -0.256 nan 3.960 nan 0.000 0.686 95 G HA3 -0.256 nan 3.960 nan 0.000 0.686 95 G C -1.474 173.426 174.900 -0.001 0.000 1.246 95 G CA -0.562 44.537 45.100 -0.003 0.000 0.795 95 G HN -0.110 8.176 8.290 -0.006 0.000 0.627 96 E N 0.913 121.114 120.200 0.003 0.000 2.194 96 E HA 0.037 nan 4.350 nan 0.000 0.284 96 E C -0.884 175.722 176.600 0.011 0.000 1.035 96 E CA -0.210 56.193 56.400 0.005 0.000 0.836 96 E CB 0.968 30.672 29.700 0.006 0.000 1.070 96 E HN 0.004 8.734 8.360 0.003 -0.368 0.401 97 V N 3.812 123.735 119.914 0.015 0.000 2.487 97 V HA 0.202 nan 4.120 nan 0.000 0.298 97 V C -0.148 175.966 176.094 0.034 0.000 1.028 97 V CA -0.562 61.755 62.300 0.029 0.000 0.860 97 V CB 1.762 33.606 31.823 0.035 0.000 0.991 97 V HN 0.298 8.494 8.190 0.011 0.000 0.427 98 V N 8.007 127.944 119.914 0.040 0.000 2.323 98 V HA -0.097 nan 4.120 nan 0.000 0.244 98 V C -0.351 175.775 176.094 0.053 0.000 1.041 98 V CA 2.457 64.781 62.300 0.040 0.000 1.025 98 V CB 0.566 32.413 31.823 0.040 0.000 0.656 98 V HN 0.939 9.152 8.190 0.040 0.000 0.451 99 S N -3.914 111.836 115.700 0.083 0.000 2.556 99 S HA 0.341 nan 4.470 nan 0.000 0.271 99 S C -2.918 171.782 174.600 0.167 0.000 1.135 99 S CA -0.452 57.813 58.200 0.109 0.000 0.858 99 S CB 1.999 65.296 63.200 0.162 0.000 1.114 99 S HN -0.676 7.685 8.310 0.084 0.000 0.468 100 H N 4.417 123.527 119.070 0.067 0.000 2.589 100 H HA 0.618 nan 4.556 nan 0.000 0.351 100 H C -2.231 173.172 175.328 0.126 0.000 1.074 100 H CA -1.120 54.976 56.048 0.080 0.000 1.203 100 H CB 2.950 32.742 29.762 0.049 0.000 1.558 100 H HN 0.143 8.406 8.280 0.144 0.103 0.522 101 I N 7.177 127.447 120.570 -0.499 0.000 2.439 101 I HA 0.562 nan 4.170 nan 0.000 0.285 101 I C -2.360 173.539 176.117 -0.362 0.000 1.021 101 I CA -0.755 60.385 61.300 -0.266 0.000 1.091 101 I CB 1.825 39.799 38.000 -0.043 0.000 1.242 101 I HN 0.367 8.295 8.210 -0.470 0.000 0.439 102 A N 6.141 128.835 122.820 -0.210 0.000 2.540 102 A HA 0.623 nan 4.320 nan 0.000 0.291 102 A C -1.908 175.715 177.584 0.065 0.000 1.083 102 A CA -0.443 51.571 52.037 -0.038 0.000 0.650 102 A CB 3.159 22.171 19.000 0.020 0.000 1.292 102 A HN 0.408 8.482 8.150 -0.127 0.000 0.435 103 S N -1.070 114.705 115.700 0.125 0.000 2.614 103 S HA 0.090 nan 4.470 nan 0.000 0.265 103 S C -0.812 173.880 174.600 0.154 0.000 1.303 103 S CA 0.174 58.462 58.200 0.146 0.000 1.000 103 S CB 0.599 63.922 63.200 0.206 0.000 0.935 103 S HN 0.435 8.833 8.310 0.147 0.000 0.551 104 D N 1.584 122.073 120.400 0.147 0.000 2.435 104 D HA 0.034 nan 4.640 nan 0.000 0.230 104 D C 0.068 176.481 176.300 0.189 0.000 1.215 104 D CA -0.966 53.120 54.000 0.143 0.000 0.947 104 D CB -0.414 40.454 40.800 0.113 0.000 1.048 104 D HN 0.382 8.833 8.370 0.134 0.000 0.512 105 N N 5.872 124.680 118.700 0.180 0.000 2.331 105 N HA -0.155 nan 4.740 nan 0.000 0.180 105 N C 1.990 177.607 175.510 0.179 0.000 1.019 105 N CA 2.474 55.635 53.050 0.185 0.000 0.881 105 N CB 0.202 38.736 38.487 0.077 0.000 0.972 105 N HN -0.182 8.290 8.380 0.154 0.000 0.435 106 V N 0.370 120.370 119.914 0.143 0.000 2.307 106 V HA -0.309 nan 4.120 nan 0.000 0.245 106 V C 1.837 178.017 176.094 0.142 0.000 1.045 106 V CA 3.819 66.197 62.300 0.129 0.000 1.024 106 V CB -0.677 31.203 31.823 0.094 0.000 0.651 106 V HN -0.481 7.868 8.190 0.129 -0.082 0.449 107 L N -0.813 120.491 121.223 0.135 0.000 2.046 107 L HA -0.262 nan 4.340 nan 0.000 0.208 107 L C 1.746 178.713 176.870 0.162 0.000 1.077 107 L CA 2.941 57.854 54.840 0.122 0.000 0.747 107 L CB -0.555 41.563 42.059 0.098 0.000 0.896 107 L HN -0.643 7.921 8.230 0.129 -0.257 0.432 108 G N -2.210 106.746 108.800 0.261 0.000 2.446 108 G HA2 -0.434 nan 3.960 nan 0.000 0.217 108 G HA3 -0.434 nan 3.960 nan 0.000 0.217 108 G C 1.133 176.294 174.900 0.435 0.000 1.168 108 G CA 2.431 47.771 45.100 0.400 0.000 0.771 108 G HN 0.030 8.410 8.290 0.269 0.071 0.551 109 G N 0.483 109.513 108.800 0.383 0.000 2.422 109 G HA2 -0.337 nan 3.960 nan 0.000 0.218 109 G HA3 -0.337 nan 3.960 nan 0.000 0.218 109 G C 0.763 175.728 174.900 0.107 0.000 1.140 109 G CA 1.320 46.562 45.100 0.237 0.000 0.775 109 G HN -0.191 8.307 8.290 0.348 0.000 0.545 110 K N 2.384 122.860 120.400 0.127 0.000 2.031 110 K HA -0.226 nan 4.320 nan 0.000 0.205 110 K C 2.077 178.733 176.600 0.092 0.000 1.049 110 K CA 2.787 59.129 56.287 0.092 0.000 0.939 110 K CB -0.017 32.526 32.500 0.072 0.000 0.717 110 K HN -0.736 7.490 8.250 0.150 0.114 0.438 111 I N -0.700 119.920 120.570 0.084 0.000 2.208 111 I HA -0.536 nan 4.170 nan 0.000 0.245 111 I C 1.635 177.799 176.117 0.078 0.000 1.097 111 I CA 3.654 64.998 61.300 0.073 0.000 1.363 111 I CB -0.229 37.791 38.000 0.034 0.000 1.051 111 I HN 0.016 8.281 8.210 0.093 0.000 0.413 112 A N -1.178 121.650 122.820 0.014 0.000 1.877 112 A HA -0.303 nan 4.320 nan 0.000 0.216 112 A C 2.093 179.709 177.584 0.054 0.000 1.186 112 A CA 3.458 55.461 52.037 -0.056 0.000 0.620 112 A CB -1.032 17.653 19.000 -0.524 0.000 0.822 112 A HN -0.229 7.928 8.150 0.012 0.000 0.443 113 G N -2.308 106.562 108.800 0.117 0.000 2.418 113 G HA2 -0.387 nan 3.960 nan 0.000 0.217 113 G HA3 -0.387 nan 3.960 nan 0.000 0.217 113 G C 1.183 176.274 174.900 0.319 0.000 1.158 113 G CA 2.019 47.309 45.100 0.317 0.000 0.771 113 G HN -0.244 8.009 8.290 0.054 0.069 0.545 114 D N 2.683 123.224 120.400 0.234 0.000 2.117 114 D HA -0.250 nan 4.640 nan 0.000 0.197 114 D C 1.923 178.276 176.300 0.089 0.000 0.987 114 D CA 3.337 57.443 54.000 0.176 0.000 0.829 114 D CB -0.325 40.596 40.800 0.201 0.000 0.961 114 D HN 0.106 8.594 8.370 0.197 0.000 0.460 115 Y N 0.930 121.249 120.300 0.031 0.000 2.242 115 Y HA -0.342 nan 4.550 nan 0.000 0.291 115 Y C 1.770 177.676 175.900 0.011 0.000 1.137 115 Y CA 3.356 61.463 58.100 0.011 0.000 1.181 115 Y CB 0.042 38.510 38.460 0.012 0.000 0.989 115 Y HN -0.346 8.094 8.280 0.267 0.000 0.527 116 I N -1.044 119.521 120.570 -0.008 0.000 2.226 116 I HA -0.672 nan 4.170 nan 0.000 0.245 116 I C 1.388 177.441 176.117 -0.107 0.000 1.100 116 I CA 3.917 65.152 61.300 -0.108 0.000 1.374 116 I CB -0.272 37.686 38.000 -0.071 0.000 1.057 116 I HN -0.450 7.854 8.210 0.157 0.000 0.413 117 A N -1.558 121.288 122.820 0.043 0.000 1.972 117 A HA -0.311 nan 4.320 nan 0.000 0.219 117 A C 1.921 179.404 177.584 -0.169 0.000 1.169 117 A CA 3.087 55.103 52.037 -0.034 0.000 0.635 117 A CB -0.977 17.581 19.000 -0.736 0.000 0.810 117 A HN -0.195 8.023 8.150 0.113 0.000 0.446 118 K N -2.077 118.194 120.400 -0.215 0.000 2.097 118 K HA -0.264 nan 4.320 nan 0.000 0.206 118 K C 1.475 177.951 176.600 -0.206 0.000 1.049 118 K CA 2.799 58.974 56.287 -0.188 0.000 0.933 118 K CB 0.101 32.498 32.500 -0.172 0.000 0.717 118 K HN -0.436 7.580 8.250 -0.219 0.102 0.442 119 K N -2.705 117.515 120.400 -0.301 0.000 2.108 119 K HA -0.009 nan 4.320 nan 0.000 0.204 119 K C 1.893 178.406 176.600 -0.144 0.000 1.036 119 K CA 1.110 57.244 56.287 -0.255 0.000 0.965 119 K CB 0.229 32.499 32.500 -0.383 0.000 0.804 119 K HN -0.628 7.282 8.250 -0.369 0.119 0.454 120 A N -2.873 119.869 122.820 -0.131 0.000 2.169 120 A HA 0.036 nan 4.320 nan 0.000 0.212 120 A C -0.236 177.335 177.584 -0.023 0.000 1.153 120 A CA 0.188 52.181 52.037 -0.073 0.000 0.756 120 A CB 0.284 19.229 19.000 -0.092 0.000 0.813 120 A HN 0.097 8.145 8.150 -0.171 0.000 0.471 121 G N -1.669 107.123 108.800 -0.014 0.000 2.746 121 G HA2 -0.256 nan 3.960 nan 0.000 0.685 121 G HA3 -0.256 nan 3.960 nan 0.000 0.685 121 G C -1.432 173.541 174.900 0.121 0.000 1.350 121 G CA -0.843 44.271 45.100 0.023 0.000 0.837 121 G HN -0.764 7.364 8.290 -0.054 0.131 0.564 122 E N 1.448 121.697 120.200 0.082 0.000 2.398 122 E HA -0.173 nan 4.350 nan 0.000 0.263 122 E C 1.329 178.017 176.600 0.147 0.000 1.046 122 E CA 0.719 57.178 56.400 0.097 0.000 0.908 122 E CB 0.175 29.895 29.700 0.034 0.000 0.963 122 E HN 0.128 8.510 8.360 0.037 0.000 0.431 123 G N 4.261 113.178 108.800 0.196 0.000 2.162 123 G HA2 -0.475 nan 3.960 nan 0.000 0.260 123 G HA3 -0.475 nan 3.960 nan 0.000 0.260 123 G C -0.484 174.560 174.900 0.239 0.000 0.976 123 G CA -0.071 45.145 45.100 0.193 0.000 0.655 123 G HN 0.677 9.045 8.290 0.131 0.000 0.533 124 A N 0.211 123.226 122.820 0.325 0.000 2.555 124 A HA -0.144 nan 4.320 nan 0.000 0.233 124 A C -0.643 176.975 177.584 0.056 0.000 1.060 124 A CA 0.461 52.566 52.037 0.113 0.000 0.759 124 A CB 0.644 19.620 19.000 -0.039 0.000 0.995 124 A HN -0.659 7.721 8.150 0.495 0.067 0.506 125 K N 2.238 122.646 120.400 0.012 0.000 2.284 125 K HA 0.417 nan 4.320 nan 0.000 0.287 125 K C -1.225 175.351 176.600 -0.039 0.000 1.081 125 K CA -0.046 56.246 56.287 0.009 0.000 0.910 125 K CB 0.038 32.551 32.500 0.023 0.000 1.088 125 K HN -0.032 8.568 8.250 0.010 -0.344 0.478 126 V N -0.283 119.608 119.914 -0.038 0.000 2.960 126 V HA 0.987 nan 4.120 nan 0.000 0.315 126 V C -1.815 174.277 176.094 -0.002 0.000 1.087 126 V CA -3.334 58.942 62.300 -0.039 0.000 0.982 126 V CB 3.482 35.272 31.823 -0.055 0.000 1.039 126 V HN 0.486 8.678 8.190 0.003 0.000 0.437 127 I N 0.671 121.233 120.570 -0.013 0.000 2.569 127 I HA 0.658 nan 4.170 nan 0.000 0.296 127 I C -2.315 173.774 176.117 -0.046 0.000 1.028 127 I CA -0.952 60.325 61.300 -0.039 0.000 1.082 127 I CB 3.989 41.948 38.000 -0.069 0.000 1.264 127 I HN 0.144 8.344 8.210 -0.017 0.000 0.429 128 E N 5.073 125.234 120.200 -0.065 0.000 2.191 128 E HA 0.600 nan 4.350 nan 0.000 0.263 128 E C -1.794 174.698 176.600 -0.179 0.000 0.881 128 E CA -2.062 54.238 56.400 -0.167 0.000 0.757 128 E CB 3.296 32.904 29.700 -0.153 0.000 1.147 128 E HN 0.278 8.613 8.360 -0.041 0.000 0.414 129 L N 6.997 128.069 121.223 -0.252 0.000 2.259 129 L HA 0.292 nan 4.340 nan 0.000 0.288 129 L C -1.165 175.517 176.870 -0.313 0.000 1.051 129 L CA -1.081 53.620 54.840 -0.232 0.000 0.824 129 L CB -0.431 41.510 42.059 -0.196 0.000 1.206 129 L HN 0.698 8.743 8.230 -0.307 0.000 0.429 130 Q N 3.023 122.662 119.800 -0.269 0.000 2.260 130 Q HA 0.380 nan 4.340 nan 0.000 0.238 130 Q C 0.433 176.156 176.000 -0.462 0.000 0.948 130 Q CA -1.091 54.520 55.803 -0.321 0.000 0.895 130 Q CB 1.565 30.170 28.738 -0.222 0.000 1.218 130 Q HN 0.404 8.441 8.270 -0.208 0.108 0.470 131 G N -1.084 107.287 108.800 -0.715 0.000 2.535 131 G HA2 -0.018 nan 3.960 nan 0.000 0.282 131 G HA3 -0.018 nan 3.960 nan 0.000 0.282 131 G C -0.751 173.571 174.900 -0.963 0.000 1.350 131 G CA -1.025 43.150 45.100 -1.542 0.000 1.039 131 G HN 0.073 8.402 8.290 -0.562 -0.377 0.509 132 T N 1.198 115.157 114.554 -0.993 0.000 2.822 132 T HA -0.136 nan 4.350 nan 0.000 0.288 132 T C 0.894 175.449 174.700 -0.241 0.000 0.991 132 T CA 0.936 62.817 62.100 -0.365 0.000 1.176 132 T CB -0.276 68.528 68.868 -0.106 0.000 0.951 132 T HN -0.099 7.133 8.240 -1.680 0.000 0.526 133 A N 7.651 130.371 122.820 -0.166 0.000 1.884 133 A HA -0.354 nan 4.320 nan 0.000 0.219 133 A C 0.423 177.968 177.584 -0.064 0.000 1.197 133 A CA 3.221 55.192 52.037 -0.111 0.000 0.637 133 A CB -0.181 18.771 19.000 -0.080 0.000 0.827 133 A HN 0.683 8.740 8.150 -0.154 0.000 0.450 134 A N -3.365 119.430 122.820 -0.041 0.000 2.503 134 A HA 0.086 nan 4.320 nan 0.000 0.263 134 A C -0.987 176.599 177.584 0.004 0.000 1.360 134 A CA -0.951 51.076 52.037 -0.017 0.000 0.969 134 A CB -0.961 18.031 19.000 -0.014 0.000 1.000 134 A HN -0.123 8.001 8.150 -0.045 0.000 0.530 135 T N -4.917 109.647 114.554 0.017 0.000 2.855 135 T HA 0.511 nan 4.350 nan 0.000 0.281 135 T C 1.009 175.743 174.700 0.057 0.000 1.007 135 T CA -2.576 59.563 62.100 0.065 0.000 1.009 135 T CB 2.195 71.164 68.868 0.168 0.000 0.983 135 T HN -0.567 7.574 8.240 -0.010 0.093 0.455 136 S N 5.147 120.880 115.700 0.055 0.000 2.382 136 S HA -0.432 nan 4.470 nan 0.000 0.228 136 S C 1.325 175.965 174.600 0.067 0.000 1.027 136 S CA 3.519 61.745 58.200 0.044 0.000 0.991 136 S CB -0.455 62.758 63.200 0.022 0.000 0.823 136 S HN 0.292 8.635 8.310 0.054 0.000 0.469 137 A N 1.579 124.459 122.820 0.100 0.000 1.883 137 A HA -0.246 nan 4.320 nan 0.000 0.217 137 A C 1.691 179.327 177.584 0.087 0.000 1.186 137 A CA 2.615 54.703 52.037 0.086 0.000 0.624 137 A CB -0.933 18.111 19.000 0.074 0.000 0.822 137 A HN 0.208 8.417 8.150 0.120 0.014 0.444 138 A N -2.115 120.786 122.820 0.134 0.000 1.898 138 A HA -0.277 nan 4.320 nan 0.000 0.216 138 A C 2.217 179.794 177.584 -0.011 0.000 1.181 138 A CA 2.874 54.909 52.037 -0.004 0.000 0.620 138 A CB -0.740 18.137 19.000 -0.204 0.000 0.819 138 A HN -0.605 7.656 8.150 0.184 0.000 0.442 139 R N -2.022 118.482 120.500 0.007 0.000 2.091 139 R HA -0.412 nan 4.340 nan 0.000 0.238 139 R C 2.700 179.027 176.300 0.044 0.000 1.136 139 R CA 3.845 59.956 56.100 0.018 0.000 0.959 139 R CB -0.133 30.176 30.300 0.015 0.000 0.856 139 R HN -0.097 8.182 8.270 0.015 0.000 0.437 140 E N -1.134 119.097 120.200 0.051 0.000 2.107 140 E HA -0.250 nan 4.350 nan 0.000 0.191 140 E C 2.603 179.261 176.600 0.097 0.000 0.982 140 E CA 2.797 59.239 56.400 0.070 0.000 0.809 140 E CB -0.365 29.377 29.700 0.071 0.000 0.756 140 E HN -0.002 8.374 8.360 0.045 0.012 0.459 141 R N -0.692 119.858 120.500 0.084 0.000 2.092 141 R HA -0.238 nan 4.340 nan 0.000 0.231 141 R C 2.684 179.142 176.300 0.263 0.000 1.119 141 R CA 3.158 59.353 56.100 0.158 0.000 0.970 141 R CB -0.151 30.182 30.300 0.055 0.000 0.864 141 R HN -0.253 8.043 8.270 0.044 0.000 0.440 142 G N -1.424 107.487 108.800 0.185 0.000 2.422 142 G HA2 -0.310 nan 3.960 nan 0.000 0.218 142 G HA3 -0.310 nan 3.960 nan 0.000 0.218 142 G C 0.608 175.645 174.900 0.228 0.000 1.146 142 G CA 1.683 46.919 45.100 0.227 0.000 0.769 142 G HN 0.053 8.408 8.290 0.108 0.000 0.547 143 E N 2.559 122.849 120.200 0.150 0.000 2.051 143 E HA -0.294 nan 4.350 nan 0.000 0.192 143 E C 2.396 179.067 176.600 0.118 0.000 0.991 143 E CA 2.489 58.955 56.400 0.111 0.000 0.799 143 E CB -0.188 29.559 29.700 0.079 0.000 0.748 143 E HN -0.522 7.913 8.360 0.126 0.000 0.449 144 G N -1.728 107.160 108.800 0.147 0.000 2.408 144 G HA2 -0.264 nan 3.960 nan 0.000 0.217 144 G HA3 -0.264 nan 3.960 nan 0.000 0.217 144 G C 1.249 176.244 174.900 0.158 0.000 1.150 144 G CA 1.770 46.952 45.100 0.137 0.000 0.776 144 G HN -0.100 8.284 8.290 0.157 0.000 0.542 145 F N 2.507 122.498 119.950 0.070 0.000 2.234 145 F HA -0.154 nan 4.527 nan 0.000 0.299 145 F C 1.241 177.097 175.800 0.093 0.000 1.087 145 F CA 2.343 60.377 58.000 0.057 0.000 1.340 145 F CB 0.465 39.544 39.000 0.132 0.000 1.031 145 F HN 0.051 8.382 8.300 0.369 0.190 0.500 146 Q N -1.868 117.974 119.800 0.071 0.000 2.170 146 Q HA -0.349 nan 4.340 nan 0.000 0.203 146 Q C 2.850 178.789 176.000 -0.102 0.000 0.976 146 Q CA 2.938 58.721 55.803 -0.033 0.000 0.858 146 Q CB -0.852 27.912 28.738 0.043 0.000 0.907 146 Q HN 0.266 8.459 8.270 0.190 0.191 0.433 147 Q N -0.704 119.052 119.800 -0.073 0.000 2.119 147 Q HA -0.267 nan 4.340 nan 0.000 0.201 147 Q C 2.169 178.057 176.000 -0.186 0.000 0.972 147 Q CA 2.830 58.572 55.803 -0.102 0.000 0.847 147 Q CB -0.369 28.335 28.738 -0.057 0.000 0.903 147 Q HN -0.476 7.767 8.270 -0.019 0.016 0.433 148 A N -0.226 122.479 122.820 -0.193 0.000 1.929 148 A HA -0.173 nan 4.320 nan 0.000 0.216 148 A C 2.103 179.453 177.584 -0.389 0.000 1.176 148 A CA 2.950 54.858 52.037 -0.215 0.000 0.628 148 A CB -0.687 18.300 19.000 -0.021 0.000 0.816 148 A HN -0.555 7.416 8.150 -0.154 0.087 0.444 149 V N -0.644 119.044 119.914 -0.376 0.000 2.287 149 V HA -0.481 nan 4.120 nan 0.000 0.248 149 V C 2.179 178.091 176.094 -0.303 0.000 1.053 149 V CA 4.410 66.537 62.300 -0.289 0.000 1.027 149 V CB -1.108 30.599 31.823 -0.192 0.000 0.646 149 V HN -0.067 7.800 8.190 -0.413 0.075 0.447 150 A N -1.922 120.749 122.820 -0.249 0.000 1.929 150 A HA -0.275 nan 4.320 nan 0.000 0.216 150 A C 1.620 179.035 177.584 -0.282 0.000 1.176 150 A CA 3.271 55.184 52.037 -0.208 0.000 0.628 150 A CB -0.739 18.172 19.000 -0.149 0.000 0.816 150 A HN -0.242 7.770 8.150 -0.229 0.000 0.444 151 A N -1.934 120.647 122.820 -0.398 0.000 1.930 151 A HA -0.174 nan 4.320 nan 0.000 0.217 151 A C 1.463 178.667 177.584 -0.632 0.000 1.175 151 A CA 2.485 54.208 52.037 -0.524 0.000 0.627 151 A CB -0.092 18.501 19.000 -0.678 0.000 0.815 151 A HN -0.326 7.588 8.150 -0.393 0.000 0.443 152 H N -5.660 113.091 119.070 -0.532 0.000 2.549 152 H HA 0.231 nan 4.556 nan 0.000 0.279 152 H C -0.618 174.339 175.328 -0.618 0.000 1.018 152 H CA -0.853 54.787 56.048 -0.680 0.000 1.175 152 H CB 0.676 29.733 29.762 -1.175 0.000 1.485 152 H HN -0.083 7.740 8.280 -0.762 0.000 0.543 153 K N -4.056 116.135 120.400 -0.349 0.000 3.077 153 K HA -0.421 nan 4.320 nan 0.000 0.264 153 K C -0.747 175.831 176.600 -0.035 0.000 1.008 153 K CA 0.757 56.950 56.287 -0.158 0.000 0.740 153 K CB -2.989 29.463 32.500 -0.080 0.000 1.273 153 K HN -0.330 7.520 8.250 -0.371 0.177 0.477 154 F N -2.165 117.776 119.950 -0.016 0.000 2.506 154 F HA -0.141 nan 4.527 nan 0.000 0.351 154 F C 0.801 176.600 175.800 -0.002 0.000 1.136 154 F CA -0.665 57.330 58.000 -0.008 0.000 1.298 154 F CB 0.338 39.318 39.000 -0.033 0.000 1.145 154 F HN -0.549 7.576 8.300 -0.292 0.000 0.593 155 N N 2.783 121.621 118.700 0.230 0.000 2.500 155 N HA 0.113 nan 4.740 nan 0.000 0.236 155 N C -1.122 174.450 175.510 0.103 0.000 1.022 155 N CA -0.633 52.493 53.050 0.127 0.000 0.935 155 N CB 1.213 39.754 38.487 0.090 0.000 1.147 155 N HN 0.295 8.825 8.380 0.249 0.000 0.512 156 V N 6.788 126.765 119.914 0.105 0.000 2.397 156 V HA 0.002 nan 4.120 nan 0.000 0.262 156 V C 0.500 176.601 176.094 0.011 0.000 1.047 156 V CA 0.847 63.200 62.300 0.088 0.000 1.003 156 V CB -1.136 30.764 31.823 0.129 0.000 1.037 156 V HN 0.595 8.850 8.190 0.108 0.000 0.480 157 L N 7.599 128.786 121.223 -0.060 0.000 2.109 157 L HA -0.083 nan 4.340 nan 0.000 0.207 157 L C 0.024 176.675 176.870 -0.365 0.000 1.086 157 L CA 1.971 56.689 54.840 -0.203 0.000 0.760 157 L CB 0.401 42.290 42.059 -0.283 0.000 0.910 157 L HN 0.916 9.121 8.230 -0.042 0.000 0.437 158 A N -5.422 117.238 122.820 -0.265 0.000 2.599 158 A HA 0.124 nan 4.320 nan 0.000 0.294 158 A C -2.395 175.140 177.584 -0.082 0.000 1.055 158 A CA -0.022 51.899 52.037 -0.193 0.000 0.683 158 A CB 2.646 21.473 19.000 -0.290 0.000 1.278 158 A HN -0.716 7.329 8.150 -0.176 0.000 0.412 159 S N 0.240 115.916 115.700 -0.039 0.000 2.736 159 S HA 0.660 nan 4.470 nan 0.000 0.285 159 S C -1.743 172.836 174.600 -0.036 0.000 1.163 159 S CA -0.151 58.035 58.200 -0.023 0.000 1.025 159 S CB 0.931 64.148 63.200 0.029 0.000 1.030 159 S HN -0.040 8.251 8.310 -0.033 0.000 0.486 160 Q N 7.125 126.889 119.800 -0.061 0.000 2.377 160 Q HA 0.555 nan 4.340 nan 0.000 0.279 160 Q C -2.725 173.214 176.000 -0.102 0.000 1.049 160 Q CA -2.788 52.976 55.803 -0.064 0.000 0.825 160 Q CB 3.539 32.250 28.738 -0.045 0.000 1.401 160 Q HN 0.249 8.472 8.270 -0.078 0.000 0.404 161 P HA 0.192 nan 4.420 nan 0.000 0.276 161 P C -1.786 175.430 177.300 -0.140 0.000 1.230 161 P CA 0.095 63.098 63.100 -0.162 0.000 0.776 161 P CB 0.471 32.077 31.700 -0.157 0.000 0.888 162 A N 3.238 125.956 122.820 -0.170 0.000 2.589 162 A HA 0.141 nan 4.320 nan 0.000 0.283 162 A C -1.210 176.305 177.584 -0.115 0.000 1.187 162 A CA -1.049 50.918 52.037 -0.116 0.000 0.957 162 A CB 1.072 20.017 19.000 -0.092 0.000 1.175 162 A HN 0.727 8.739 8.150 -0.231 0.000 0.532 163 D N -2.063 118.220 120.400 -0.196 0.000 2.772 163 D HA -0.337 nan 4.640 nan 0.000 0.233 163 D C -0.582 175.715 176.300 -0.005 0.000 1.143 163 D CA 1.211 55.113 54.000 -0.164 0.000 0.700 163 D CB -1.976 38.787 40.800 -0.061 0.000 1.076 163 D HN -0.181 7.967 8.370 -0.256 0.068 0.430 164 F N -8.181 111.732 119.950 -0.062 0.000 3.048 164 F HA -0.528 nan 4.527 nan 0.000 0.287 164 F C -1.073 174.714 175.800 -0.023 0.000 0.796 164 F CA 0.675 58.642 58.000 -0.055 0.000 1.111 164 F CB -1.722 37.262 39.000 -0.027 0.000 1.320 164 F HN -0.478 7.631 8.300 -0.284 0.020 0.430 165 D N -1.911 118.566 120.400 0.128 0.000 2.185 165 D HA 0.248 nan 4.640 nan 0.000 0.247 165 D C -0.076 176.252 176.300 0.047 0.000 1.027 165 D CA -1.571 52.479 54.000 0.083 0.000 0.861 165 D CB 2.521 43.355 40.800 0.056 0.000 1.202 165 D HN -0.734 7.632 8.370 0.071 0.046 0.453 166 R N 5.123 125.649 120.500 0.043 0.000 2.073 166 R HA -0.172 nan 4.340 nan 0.000 0.229 166 R C 1.883 178.192 176.300 0.015 0.000 1.120 166 R CA 3.329 59.444 56.100 0.026 0.000 0.967 166 R CB 0.216 30.533 30.300 0.027 0.000 0.862 166 R HN 0.573 8.874 8.270 0.051 0.000 0.436 167 I N -0.564 120.016 120.570 0.017 0.000 2.252 167 I HA -0.361 nan 4.170 nan 0.000 0.245 167 I C 1.869 177.988 176.117 0.003 0.000 1.102 167 I CA 2.062 63.368 61.300 0.010 0.000 1.385 167 I CB -0.969 37.038 38.000 0.011 0.000 1.064 167 I HN -0.473 7.868 8.210 0.023 -0.117 0.414 168 K N 0.025 120.426 120.400 0.002 0.000 2.026 168 K HA -0.317 nan 4.320 nan 0.000 0.208 168 K C 2.453 179.043 176.600 -0.016 0.000 1.048 168 K CA 3.947 60.229 56.287 -0.008 0.000 0.929 168 K CB -0.383 32.109 32.500 -0.013 0.000 0.713 168 K HN 0.233 8.838 8.250 0.009 -0.349 0.439 169 G N -1.206 107.584 108.800 -0.016 0.000 2.469 169 G HA2 -0.269 nan 3.960 nan 0.000 0.220 169 G HA3 -0.269 nan 3.960 nan 0.000 0.220 169 G C 1.283 176.171 174.900 -0.020 0.000 1.136 169 G CA 2.043 47.127 45.100 -0.027 0.000 0.759 169 G HN 0.035 8.321 8.290 -0.006 0.000 0.562 170 L N 1.490 122.708 121.223 -0.009 0.000 1.994 170 L HA -0.263 nan 4.340 nan 0.000 0.208 170 L C 1.585 178.452 176.870 -0.005 0.000 1.071 170 L CA 2.868 57.705 54.840 -0.005 0.000 0.745 170 L CB -0.362 41.698 42.059 0.000 0.000 0.892 170 L HN -0.364 7.765 8.230 -0.005 0.098 0.431 171 N N -0.595 118.101 118.700 -0.005 0.000 2.142 171 N HA -0.289 nan 4.740 nan 0.000 0.186 171 N C 2.652 178.159 175.510 -0.006 0.000 1.023 171 N CA 3.248 56.296 53.050 -0.004 0.000 0.852 171 N CB -0.067 38.418 38.487 -0.004 0.000 0.998 171 N HN -0.283 8.094 8.380 -0.005 0.000 0.424 172 V N 1.250 121.157 119.914 -0.012 0.000 2.343 172 V HA -0.395 nan 4.120 nan 0.000 0.247 172 V C 1.852 177.942 176.094 -0.007 0.000 1.051 172 V CA 4.651 66.942 62.300 -0.014 0.000 1.036 172 V CB -0.578 31.226 31.823 -0.031 0.000 0.654 172 V HN 0.535 8.715 8.190 -0.016 0.000 0.451 173 M N -0.671 118.923 119.600 -0.011 0.000 2.175 173 M HA -0.412 nan 4.480 nan 0.000 0.264 173 M C 1.717 178.023 176.300 0.009 0.000 1.063 173 M CA 2.813 58.110 55.300 -0.004 0.000 1.119 173 M CB -0.417 32.177 32.600 -0.011 0.000 1.377 173 M HN -0.289 7.991 8.290 -0.016 0.000 0.415 174 Q N -0.386 119.418 119.800 0.006 0.000 2.061 174 Q HA -0.419 nan 4.340 nan 0.000 0.204 174 Q C 2.420 178.428 176.000 0.013 0.000 0.984 174 Q CA 3.770 59.578 55.803 0.008 0.000 0.846 174 Q CB -0.520 28.220 28.738 0.004 0.000 0.902 174 Q HN -0.013 8.182 8.270 0.001 0.075 0.421 175 N N -0.297 118.411 118.700 0.013 0.000 2.166 175 N HA -0.243 nan 4.740 nan 0.000 0.186 175 N C 2.796 178.330 175.510 0.039 0.000 1.019 175 N CA 2.990 56.050 53.050 0.017 0.000 0.856 175 N CB -0.132 38.363 38.487 0.014 0.000 0.993 175 N HN -0.367 8.019 8.380 0.009 0.000 0.426 176 L N -0.323 120.937 121.223 0.063 0.000 2.217 176 L HA -0.225 nan 4.340 nan 0.000 0.211 176 L C 1.763 178.724 176.870 0.153 0.000 1.107 176 L CA 2.550 57.478 54.840 0.147 0.000 0.783 176 L CB -0.357 41.770 42.059 0.112 0.000 0.919 176 L HN -0.056 8.199 8.230 0.042 0.000 0.442 177 L N -1.450 119.817 121.223 0.075 0.000 2.017 177 L HA -0.439 nan 4.340 nan 0.000 0.208 177 L C 1.446 178.336 176.870 0.032 0.000 1.073 177 L CA 3.139 58.013 54.840 0.056 0.000 0.745 177 L CB -0.134 41.943 42.059 0.030 0.000 0.894 177 L HN 0.125 8.277 8.230 0.052 0.108 0.432 178 T N -6.670 107.890 114.554 0.010 0.000 2.833 178 T HA -0.165 nan 4.350 nan 0.000 0.269 178 T C 1.141 175.806 174.700 -0.058 0.000 1.054 178 T CA 2.319 64.409 62.100 -0.017 0.000 1.135 178 T CB 0.090 68.948 68.868 -0.017 0.000 0.869 178 T HN -0.612 7.638 8.240 0.016 0.000 0.466 179 A N 1.120 123.882 122.820 -0.097 0.000 2.081 179 A HA -0.040 nan 4.320 nan 0.000 0.214 179 A C 0.169 177.439 177.584 -0.524 0.000 1.158 179 A CA 1.200 53.060 52.037 -0.296 0.000 0.724 179 A CB 1.150 19.950 19.000 -0.333 0.000 0.826 179 A HN -0.423 7.603 8.150 -0.036 0.102 0.463 180 H N -3.357 115.715 119.070 0.003 0.000 2.429 180 H HA 0.301 nan 4.556 nan 0.000 0.231 180 H C -2.113 173.217 175.328 0.004 0.000 1.416 180 H CA -2.786 53.266 56.048 0.006 0.000 1.443 180 H CB -0.072 29.695 29.762 0.008 0.000 1.591 180 H HN -0.244 7.939 8.280 0.018 0.107 0.507 181 P HA -0.069 nan 4.420 nan 0.000 0.242 181 P C -0.849 176.479 177.300 0.045 0.000 1.197 181 P CA 1.414 64.540 63.100 0.043 0.000 0.765 181 P CB 0.138 31.848 31.700 0.017 0.000 0.936 182 D N -3.830 116.608 120.400 0.063 0.000 2.340 182 D HA -0.086 nan 4.640 nan 0.000 0.217 182 D C 0.225 176.551 176.300 0.044 0.000 1.081 182 D CA -1.059 52.970 54.000 0.048 0.000 0.842 182 D CB -0.658 40.172 40.800 0.050 0.000 0.934 182 D HN -0.171 8.162 8.370 0.090 0.091 0.511 183 V N 1.015 120.959 119.914 0.050 0.000 2.694 183 V HA -0.211 nan 4.120 nan 0.000 0.306 183 V C -0.726 175.372 176.094 0.007 0.000 1.054 183 V CA 1.069 63.384 62.300 0.024 0.000 1.161 183 V CB 0.196 32.033 31.823 0.023 0.000 0.916 183 V HN -0.744 7.418 8.190 0.069 0.070 0.490 184 Q N 6.658 126.452 119.800 -0.011 0.000 2.390 184 Q HA 0.244 nan 4.340 nan 0.000 0.216 184 Q C -0.450 175.530 176.000 -0.034 0.000 0.916 184 Q CA 1.549 57.339 55.803 -0.021 0.000 0.911 184 Q CB 2.285 31.006 28.738 -0.029 0.000 1.035 184 Q HN 0.544 8.803 8.270 -0.018 0.000 0.541 185 A N -3.646 119.143 122.820 -0.051 0.000 2.556 185 A HA 0.835 nan 4.320 nan 0.000 0.294 185 A C -2.633 174.933 177.584 -0.029 0.000 1.091 185 A CA -0.979 51.029 52.037 -0.047 0.000 0.704 185 A CB 3.468 22.412 19.000 -0.094 0.000 1.300 185 A HN -0.630 7.486 8.150 -0.057 0.000 0.406 186 V N -0.817 119.097 119.914 0.001 0.000 2.638 186 V HA 0.720 nan 4.120 nan 0.000 0.306 186 V C -2.319 173.808 176.094 0.056 0.000 1.052 186 V CA -0.789 61.512 62.300 0.001 0.000 0.885 186 V CB 3.517 35.330 31.823 -0.016 0.000 0.999 186 V HN 0.705 8.905 8.190 0.016 0.000 0.424 187 F N 8.841 128.675 119.950 -0.193 0.000 2.361 187 F HA 0.699 nan 4.527 nan 0.000 0.364 187 F C -2.566 173.102 175.800 -0.221 0.000 1.117 187 F CA -3.294 54.556 58.000 -0.249 0.000 1.071 187 F CB 2.375 41.007 39.000 -0.613 0.000 1.188 187 F HN 0.305 8.592 8.300 -0.022 0.000 0.464 188 A N 7.328 129.857 122.820 -0.485 0.000 2.276 188 A HA 0.439 nan 4.320 nan 0.000 0.316 188 A C -1.224 175.901 177.584 -0.765 0.000 1.229 188 A CA -1.477 50.249 52.037 -0.518 0.000 0.851 188 A CB 1.182 20.058 19.000 -0.207 0.000 1.165 188 A HN 0.503 8.548 8.150 -0.176 0.000 0.513 189 Q N 1.412 120.768 119.800 -0.740 0.000 2.488 189 Q HA -0.241 nan 4.340 nan 0.000 0.211 189 Q C -1.136 174.781 176.000 -0.139 0.000 0.967 189 Q CA 2.264 57.729 55.803 -0.564 0.000 0.926 189 Q CB 0.629 29.129 28.738 -0.397 0.000 0.992 189 Q HN 0.190 8.099 8.270 -0.601 0.000 0.506 190 N N -5.407 113.273 118.700 -0.035 0.000 2.825 190 N HA 0.185 nan 4.740 nan 0.000 0.253 190 N C -0.619 174.900 175.510 0.015 0.000 1.426 190 N CA -1.044 52.007 53.050 0.001 0.000 0.851 190 N CB 2.275 40.699 38.487 -0.105 0.000 1.470 190 N HN -0.876 7.408 8.380 -0.086 0.044 0.517 191 D N 0.226 120.637 120.400 0.018 0.000 2.178 191 D HA -0.218 nan 4.640 nan 0.000 0.202 191 D C 1.397 177.707 176.300 0.016 0.000 0.974 191 D CA 3.518 57.532 54.000 0.024 0.000 0.841 191 D CB -0.189 40.628 40.800 0.028 0.000 0.953 191 D HN 0.259 8.627 8.370 -0.003 0.000 0.478 192 E N -0.357 119.854 120.200 0.017 0.000 2.058 192 E HA -0.284 nan 4.350 nan 0.000 0.194 192 E C 2.420 179.033 176.600 0.022 0.000 0.997 192 E CA 2.947 59.364 56.400 0.028 0.000 0.801 192 E CB -0.558 29.170 29.700 0.047 0.000 0.746 192 E HN 0.120 8.469 8.360 0.005 0.015 0.450 193 M N -1.388 118.223 119.600 0.019 0.000 2.254 193 M HA -0.263 nan 4.480 nan 0.000 0.265 193 M C 2.118 178.403 176.300 -0.025 0.000 1.066 193 M CA 3.571 58.865 55.300 -0.010 0.000 1.123 193 M CB -0.034 32.544 32.600 -0.038 0.000 1.388 193 M HN -0.205 8.406 8.290 0.034 -0.300 0.425 194 A N 0.530 123.337 122.820 -0.023 0.000 1.902 194 A HA -0.248 nan 4.320 nan 0.000 0.217 194 A C 2.024 179.608 177.584 -0.000 0.000 1.181 194 A CA 3.141 55.169 52.037 -0.015 0.000 0.623 194 A CB -0.972 18.030 19.000 0.003 0.000 0.818 194 A HN -0.308 7.760 8.150 -0.017 0.072 0.443 195 L N -2.878 118.348 121.223 0.006 0.000 2.093 195 L HA -0.390 nan 4.340 nan 0.000 0.208 195 L C 2.468 179.342 176.870 0.006 0.000 1.085 195 L CA 2.561 57.407 54.840 0.009 0.000 0.755 195 L CB -0.373 41.694 42.059 0.013 0.000 0.904 195 L HN 0.388 8.623 8.230 0.008 0.000 0.435 196 G N -2.218 106.584 108.800 0.003 0.000 2.418 196 G HA2 -0.370 nan 3.960 nan 0.000 0.217 196 G HA3 -0.370 nan 3.960 nan 0.000 0.217 196 G C 0.528 175.426 174.900 -0.003 0.000 1.158 196 G CA 1.948 47.049 45.100 0.001 0.000 0.771 196 G HN -0.126 8.166 8.290 0.004 0.000 0.545 197 A N 2.083 124.897 122.820 -0.009 0.000 1.933 197 A HA -0.194 nan 4.320 nan 0.000 0.218 197 A C 2.111 179.694 177.584 -0.002 0.000 1.175 197 A CA 2.747 54.778 52.037 -0.011 0.000 0.628 197 A CB -0.813 18.174 19.000 -0.021 0.000 0.814 197 A HN -0.012 8.056 8.150 -0.012 0.075 0.444 198 L N -2.100 119.125 121.223 0.003 0.000 2.083 198 L HA -0.403 nan 4.340 nan 0.000 0.209 198 L C 2.206 179.079 176.870 0.006 0.000 1.083 198 L CA 2.786 57.630 54.840 0.007 0.000 0.752 198 L CB -0.421 41.644 42.059 0.010 0.000 0.899 198 L HN -0.146 8.086 8.230 0.002 0.000 0.433 199 R N -0.812 119.691 120.500 0.005 0.000 2.115 199 R HA -0.301 nan 4.340 nan 0.000 0.230 199 R C 1.845 178.148 176.300 0.005 0.000 1.111 199 R CA 2.207 58.310 56.100 0.006 0.000 0.976 199 R CB -1.045 29.259 30.300 0.006 0.000 0.870 199 R HN -0.387 7.805 8.270 0.005 0.081 0.445 200 A N -0.304 122.518 122.820 0.003 0.000 1.898 200 A HA -0.179 nan 4.320 nan 0.000 0.216 200 A C 2.377 179.964 177.584 0.005 0.000 1.181 200 A CA 3.007 55.046 52.037 0.004 0.000 0.620 200 A CB -0.924 18.077 19.000 0.002 0.000 0.819 200 A HN -0.323 7.730 8.150 0.002 0.098 0.442 201 L N -2.143 119.084 121.223 0.006 0.000 2.083 201 L HA -0.466 nan 4.340 nan 0.000 0.209 201 L C 2.145 179.020 176.870 0.007 0.000 1.083 201 L CA 2.679 57.524 54.840 0.007 0.000 0.752 201 L CB -0.397 41.667 42.059 0.008 0.000 0.899 201 L HN -0.225 8.008 8.230 0.005 0.000 0.433 202 Q N -0.720 119.084 119.800 0.007 0.000 2.020 202 Q HA -0.279 nan 4.340 nan 0.000 0.202 202 Q C 3.012 179.016 176.000 0.006 0.000 0.982 202 Q CA 3.272 59.079 55.803 0.006 0.000 0.838 202 Q CB -0.444 28.298 28.738 0.007 0.000 0.899 202 Q HN -0.000 8.184 8.270 0.007 0.090 0.423 203 T N 3.161 117.718 114.554 0.005 0.000 2.759 203 T HA -0.283 nan 4.350 nan 0.000 0.269 203 T C 1.166 175.868 174.700 0.004 0.000 1.042 203 T CA 3.394 65.496 62.100 0.004 0.000 1.140 203 T CB -0.355 68.515 68.868 0.004 0.000 0.864 203 T HN 0.027 8.270 8.240 0.005 0.000 0.455 204 A N -1.437 121.387 122.820 0.005 0.000 2.307 204 A HA 0.245 nan 4.320 nan 0.000 0.218 204 A C 0.562 178.150 177.584 0.006 0.000 1.228 204 A CA -0.482 51.558 52.037 0.005 0.000 0.857 204 A CB -0.133 18.871 19.000 0.007 0.000 0.897 204 A HN -0.356 7.688 8.150 0.006 0.109 0.495 205 G N -0.639 108.165 108.800 0.006 0.000 2.187 205 G HA2 -0.343 nan 3.960 nan 0.000 0.261 205 G HA3 -0.343 nan 3.960 nan 0.000 0.261 205 G C 0.142 175.046 174.900 0.006 0.000 1.000 205 G CA 0.560 45.663 45.100 0.006 0.000 0.718 205 G HN -0.342 7.748 8.290 0.006 0.204 0.519 206 K N 2.305 122.709 120.400 0.008 0.000 2.183 206 K HA 0.108 nan 4.320 nan 0.000 0.272 206 K C -0.135 176.470 176.600 0.008 0.000 1.113 206 K CA -1.215 55.077 56.287 0.008 0.000 0.949 206 K CB -0.815 31.691 32.500 0.010 0.000 1.365 206 K HN -0.090 8.114 8.250 0.008 0.051 0.420 207 S N 2.623 118.328 115.700 0.008 0.000 2.558 207 S HA -0.066 nan 4.470 nan 0.000 0.217 207 S C 0.232 174.837 174.600 0.008 0.000 0.975 207 S CA 2.026 60.231 58.200 0.008 0.000 0.912 207 S CB 0.154 63.359 63.200 0.007 0.000 0.776 207 S HN 0.087 8.402 8.310 0.007 0.000 0.526 208 D N -0.522 119.882 120.400 0.007 0.000 2.349 208 D HA -0.069 nan 4.640 nan 0.000 0.215 208 D C -0.792 175.511 176.300 0.003 0.000 1.016 208 D CA 0.040 54.043 54.000 0.005 0.000 0.870 208 D CB -0.027 40.776 40.800 0.004 0.000 0.917 208 D HN 0.121 8.429 8.370 0.007 0.066 0.524 209 V N 1.280 121.198 119.914 0.006 0.000 2.432 209 V HA 0.110 nan 4.120 nan 0.000 0.275 209 V C -0.749 175.350 176.094 0.008 0.000 1.043 209 V CA -0.706 61.597 62.300 0.004 0.000 0.925 209 V CB -0.077 31.749 31.823 0.006 0.000 0.985 209 V HN -0.672 7.468 8.190 0.008 0.054 0.466 210 M N 8.791 128.393 119.600 0.004 0.000 2.146 210 M HA 0.304 nan 4.480 nan 0.000 0.352 210 M C -1.878 174.443 176.300 0.035 0.000 1.343 210 M CA 0.519 55.830 55.300 0.017 0.000 1.115 210 M CB 0.962 33.560 32.600 -0.004 0.000 1.657 210 M HN 0.134 8.419 8.290 -0.008 0.000 0.471 211 V N 7.051 126.998 119.914 0.055 0.000 2.459 211 V HA 0.697 nan 4.120 nan 0.000 0.295 211 V C -1.593 174.568 176.094 0.112 0.000 1.029 211 V CA -1.257 61.082 62.300 0.066 0.000 0.874 211 V CB 1.497 33.344 31.823 0.040 0.000 0.985 211 V HN 0.249 8.472 8.190 0.055 0.000 0.438 212 V N 5.959 125.968 119.914 0.159 0.000 2.448 212 V HA 0.670 nan 4.120 nan 0.000 0.295 212 V C -0.960 175.272 176.094 0.230 0.000 1.025 212 V CA -1.727 60.708 62.300 0.225 0.000 0.859 212 V CB 2.013 34.032 31.823 0.326 0.000 0.988 212 V HN 0.809 9.091 8.190 0.152 0.000 0.431 213 G N 5.153 114.051 108.800 0.163 0.000 2.702 213 G HA2 0.829 nan 3.960 nan 0.000 0.254 213 G HA3 0.829 nan 3.960 nan 0.000 0.254 213 G C -2.759 172.295 174.900 0.257 0.000 1.380 213 G CA -1.972 43.211 45.100 0.139 0.000 1.042 213 G HN 0.561 8.923 8.290 0.121 0.000 0.557 214 F N -1.961 117.997 119.950 0.012 0.000 2.623 214 F HA 0.245 nan 4.527 nan 0.000 0.323 214 F C -2.743 173.020 175.800 -0.062 0.000 1.158 214 F CA -0.710 57.302 58.000 0.020 0.000 1.030 214 F CB 2.894 41.923 39.000 0.049 0.000 1.280 214 F HN -0.490 7.985 8.300 0.176 -0.070 0.474 215 D N 3.255 123.722 120.400 0.113 0.000 1.598 215 D HA -0.134 nan 4.640 nan 0.000 0.258 215 D C 0.237 176.574 176.300 0.062 0.000 0.571 215 D CA 1.161 55.233 54.000 0.118 0.000 1.076 215 D CB 0.609 41.459 40.800 0.082 0.000 1.466 215 D HN 1.114 9.275 8.370 -0.154 0.117 0.800 216 G N 0.240 109.048 108.800 0.012 0.000 2.272 216 G HA2 -0.471 nan 3.960 nan 0.000 0.280 216 G HA3 -0.471 nan 3.960 nan 0.000 0.280 216 G C 0.110 175.020 174.900 0.017 0.000 1.067 216 G CA 0.685 45.782 45.100 -0.006 0.000 0.902 216 G HN -0.586 7.876 8.290 0.011 -0.166 0.500 217 T N -2.392 112.184 114.554 0.037 0.000 2.766 217 T HA 0.186 nan 4.350 nan 0.000 0.295 217 T C -0.696 174.009 174.700 0.007 0.000 1.024 217 T CA -2.195 59.922 62.100 0.028 0.000 1.018 217 T CB 0.004 68.897 68.868 0.041 0.000 1.002 217 T HN -0.306 8.245 8.240 0.045 -0.284 0.532 218 P HA -0.253 nan 4.420 nan 0.000 0.214 218 P C 1.073 178.374 177.300 0.001 0.000 1.163 218 P CA 3.250 66.347 63.100 -0.004 0.000 0.889 218 P CB -0.061 31.636 31.700 -0.006 0.000 0.790 219 D N -3.135 117.268 120.400 0.006 0.000 2.144 219 D HA -0.280 nan 4.640 nan 0.000 0.199 219 D C 2.452 178.757 176.300 0.008 0.000 0.984 219 D CA 3.315 57.320 54.000 0.008 0.000 0.834 219 D CB -0.960 39.847 40.800 0.013 0.000 0.955 219 D HN 0.105 8.480 8.370 0.008 0.000 0.465 220 G N -0.651 108.155 108.800 0.010 0.000 2.402 220 G HA2 -0.287 nan 3.960 nan 0.000 0.216 220 G HA3 -0.287 nan 3.960 nan 0.000 0.216 220 G C 1.212 176.113 174.900 0.001 0.000 1.162 220 G CA 1.757 46.862 45.100 0.009 0.000 0.777 220 G HN -0.468 7.752 8.290 0.013 0.078 0.539 221 E N 1.615 121.812 120.200 -0.004 0.000 2.106 221 E HA -0.330 nan 4.350 nan 0.000 0.192 221 E C 2.037 178.632 176.600 -0.007 0.000 0.984 221 E CA 3.109 59.502 56.400 -0.011 0.000 0.806 221 E CB -0.163 29.527 29.700 -0.015 0.000 0.750 221 E HN -0.006 8.353 8.360 -0.002 0.000 0.458 222 K N -0.054 120.345 120.400 -0.003 0.000 2.057 222 K HA -0.304 nan 4.320 nan 0.000 0.207 222 K C 2.064 178.665 176.600 0.003 0.000 1.049 222 K CA 3.162 59.448 56.287 -0.000 0.000 0.931 222 K CB -0.066 32.435 32.500 0.001 0.000 0.714 222 K HN 0.036 8.285 8.250 -0.002 0.000 0.440 223 A N -1.134 121.689 122.820 0.005 0.000 1.902 223 A HA -0.244 nan 4.320 nan 0.000 0.217 223 A C 2.134 179.724 177.584 0.010 0.000 1.181 223 A CA 3.188 55.231 52.037 0.009 0.000 0.623 223 A CB -0.693 18.315 19.000 0.012 0.000 0.818 223 A HN -0.389 7.764 8.150 0.005 0.000 0.443 224 V N -1.747 118.171 119.914 0.006 0.000 2.332 224 V HA -0.457 nan 4.120 nan 0.000 0.248 224 V C 2.976 179.074 176.094 0.006 0.000 1.055 224 V CA 4.450 66.753 62.300 0.006 0.000 1.038 224 V CB -0.947 30.870 31.823 -0.011 0.000 0.651 224 V HN -0.280 7.912 8.190 0.003 0.000 0.450 225 N N -0.649 118.051 118.700 0.001 0.000 2.188 225 N HA -0.230 nan 4.740 nan 0.000 0.184 225 N C 1.070 176.583 175.510 0.005 0.000 1.018 225 N CA 2.681 55.731 53.050 0.001 0.000 0.858 225 N CB -0.408 38.078 38.487 -0.002 0.000 0.989 225 N HN -0.011 8.289 8.380 -0.002 0.078 0.426 226 D N -4.343 116.061 120.400 0.007 0.000 2.371 226 D HA -0.010 nan 4.640 nan 0.000 0.221 226 D C 1.022 177.328 176.300 0.012 0.000 0.986 226 D CA 0.694 54.699 54.000 0.008 0.000 0.899 226 D CB 0.188 40.993 40.800 0.008 0.000 0.902 226 D HN -0.153 8.041 8.370 0.006 0.179 0.530 227 G N -2.519 106.290 108.800 0.015 0.000 2.176 227 G HA2 -0.419 nan 3.960 nan 0.000 0.253 227 G HA3 -0.419 nan 3.960 nan 0.000 0.253 227 G C 0.463 175.377 174.900 0.023 0.000 0.979 227 G CA 0.544 45.656 45.100 0.021 0.000 0.641 227 G HN -0.534 7.565 8.290 0.014 0.198 0.530 228 K N -0.869 119.543 120.400 0.020 0.000 2.116 228 K HA -0.089 nan 4.320 nan 0.000 0.203 228 K C -0.189 176.428 176.600 0.028 0.000 1.052 228 K CA 1.345 57.645 56.287 0.021 0.000 0.952 228 K CB 0.571 33.081 32.500 0.016 0.000 0.729 228 K HN -0.255 7.945 8.250 0.017 0.060 0.446 229 L N -1.048 120.193 121.223 0.030 0.000 2.282 229 L HA 0.001 nan 4.340 nan 0.000 0.288 229 L C -0.754 176.150 176.870 0.056 0.000 1.033 229 L CA -1.321 53.543 54.840 0.040 0.000 0.807 229 L CB 1.230 43.307 42.059 0.030 0.000 1.209 229 L HN -0.751 7.372 8.230 0.024 0.121 0.423 230 A N 4.546 127.420 122.820 0.089 0.000 1.930 230 A HA -0.043 nan 4.320 nan 0.000 0.217 230 A C -1.241 176.427 177.584 0.141 0.000 1.175 230 A CA 2.275 54.402 52.037 0.149 0.000 0.627 230 A CB 0.695 19.823 19.000 0.213 0.000 0.815 230 A HN 0.405 8.609 8.150 0.089 0.000 0.443 231 A N -7.946 114.919 122.820 0.075 0.000 2.567 231 A HA 0.326 nan 4.320 nan 0.000 0.291 231 A C -2.725 174.838 177.584 -0.035 0.000 1.048 231 A CA 0.091 52.084 52.037 -0.073 0.000 0.661 231 A CB 1.744 20.530 19.000 -0.357 0.000 1.288 231 A HN -0.859 7.348 8.150 0.095 0.000 0.424 232 T N -0.883 113.613 114.554 -0.095 0.000 2.923 232 T HA 0.600 nan 4.350 nan 0.000 0.311 232 T C -2.044 172.551 174.700 -0.174 0.000 1.183 232 T CA -1.064 60.994 62.100 -0.070 0.000 1.020 232 T CB 2.404 71.248 68.868 -0.040 0.000 1.165 232 T HN 0.019 8.167 8.240 -0.153 0.000 0.482 233 I N 5.094 125.493 120.570 -0.284 0.000 2.301 233 I HA 0.563 nan 4.170 nan 0.000 0.292 233 I C -0.923 174.925 176.117 -0.448 0.000 1.046 233 I CA -2.871 58.136 61.300 -0.489 0.000 1.282 233 I CB -1.056 36.360 38.000 -0.973 0.000 1.409 233 I HN -0.113 7.957 8.210 -0.234 0.000 0.484 234 A N 9.378 132.046 122.820 -0.253 0.000 2.409 234 A HA 0.169 nan 4.320 nan 0.000 0.267 234 A C -1.451 176.070 177.584 -0.106 0.000 1.127 234 A CA -0.506 51.447 52.037 -0.140 0.000 0.795 234 A CB 0.287 19.233 19.000 -0.089 0.000 1.061 234 A HN 1.027 8.953 8.150 -0.220 0.092 0.502 235 Q N 3.281 123.082 119.800 0.001 0.000 2.194 235 Q HA 0.330 nan 4.340 nan 0.000 0.245 235 Q C -0.617 175.424 176.000 0.069 0.000 0.993 235 Q CA -0.986 54.876 55.803 0.098 0.000 0.930 235 Q CB 2.409 31.332 28.738 0.308 0.000 1.238 235 Q HN 0.390 8.551 8.270 0.036 0.130 0.486 236 L N 0.209 121.465 121.223 0.056 0.000 2.581 236 L HA 0.489 nan 4.340 nan 0.000 0.241 236 L C -1.048 175.769 176.870 -0.088 0.000 1.265 236 L CA -3.112 51.715 54.840 -0.021 0.000 0.954 236 L CB -0.400 41.647 42.059 -0.020 0.000 1.269 236 L HN 0.509 8.794 8.230 0.092 0.000 0.475 237 P HA -0.294 nan 4.420 nan 0.000 0.215 237 P C 0.794 177.909 177.300 -0.308 0.000 1.157 237 P CA 2.973 65.752 63.100 -0.535 0.000 0.874 237 P CB -0.165 30.859 31.700 -1.127 0.000 0.790 238 D N -3.720 116.546 120.400 -0.224 0.000 2.149 238 D HA -0.336 nan 4.640 nan 0.000 0.198 238 D C 1.950 178.187 176.300 -0.105 0.000 0.990 238 D CA 3.138 57.051 54.000 -0.145 0.000 0.839 238 D CB -1.400 39.334 40.800 -0.110 0.000 0.948 238 D HN 0.616 8.851 8.370 -0.224 0.000 0.460 239 Q N -0.800 118.945 119.800 -0.093 0.000 2.331 239 Q HA -0.098 nan 4.340 nan 0.000 0.203 239 Q C 2.793 178.752 176.000 -0.068 0.000 0.944 239 Q CA 2.043 57.804 55.803 -0.070 0.000 0.892 239 Q CB 0.197 28.902 28.738 -0.054 0.000 0.983 239 Q HN -0.709 7.394 8.270 -0.100 0.106 0.482 240 I N 0.793 121.321 120.570 -0.069 0.000 2.353 240 I HA -0.440 nan 4.170 nan 0.000 0.248 240 I C 1.854 177.941 176.117 -0.051 0.000 1.119 240 I CA 3.643 64.915 61.300 -0.046 0.000 1.417 240 I CB -0.179 37.814 38.000 -0.012 0.000 1.078 240 I HN -0.031 8.014 8.210 -0.092 0.111 0.421 241 G N -1.598 107.161 108.800 -0.069 0.000 2.402 241 G HA2 -0.328 nan 3.960 nan 0.000 0.216 241 G HA3 -0.328 nan 3.960 nan 0.000 0.216 241 G C 0.454 175.323 174.900 -0.052 0.000 1.162 241 G CA 1.981 47.049 45.100 -0.052 0.000 0.777 241 G HN 0.118 8.348 8.290 -0.099 0.000 0.539 242 A N 1.522 124.305 122.820 -0.061 0.000 1.898 242 A HA -0.164 nan 4.320 nan 0.000 0.216 242 A C 1.677 179.217 177.584 -0.074 0.000 1.181 242 A CA 2.857 54.859 52.037 -0.057 0.000 0.620 242 A CB -0.579 18.388 19.000 -0.056 0.000 0.819 242 A HN -0.202 7.907 8.150 -0.068 0.000 0.442 243 K N -0.894 119.449 120.400 -0.094 0.000 2.147 243 K HA -0.231 nan 4.320 nan 0.000 0.205 243 K C 2.534 179.054 176.600 -0.133 0.000 1.049 243 K CA 2.185 58.385 56.287 -0.146 0.000 0.936 243 K CB -0.347 32.054 32.500 -0.165 0.000 0.722 243 K HN -0.241 7.852 8.250 -0.084 0.107 0.446 244 G N -1.534 107.218 108.800 -0.079 0.000 2.402 244 G HA2 -0.224 nan 3.960 nan 0.000 0.216 244 G HA3 -0.224 nan 3.960 nan 0.000 0.216 244 G C 1.225 176.085 174.900 -0.066 0.000 1.162 244 G CA 2.068 47.136 45.100 -0.053 0.000 0.777 244 G HN -0.433 7.696 8.290 -0.068 0.120 0.539 245 V N 2.406 122.279 119.914 -0.069 0.000 2.548 245 V HA -0.350 nan 4.120 nan 0.000 0.249 245 V C 1.805 177.855 176.094 -0.073 0.000 1.055 245 V CA 3.493 65.743 62.300 -0.083 0.000 1.065 245 V CB -0.682 31.112 31.823 -0.047 0.000 0.681 245 V HN -0.453 7.701 8.190 -0.060 0.000 0.462 246 E N -0.971 119.192 120.200 -0.062 0.000 2.072 246 E HA -0.369 nan 4.350 nan 0.000 0.191 246 E C 2.104 178.667 176.600 -0.063 0.000 0.985 246 E CA 3.665 60.033 56.400 -0.054 0.000 0.801 246 E CB 0.033 29.681 29.700 -0.087 0.000 0.750 246 E HN 0.125 8.442 8.360 -0.072 0.000 0.452 247 T N 1.682 116.180 114.554 -0.093 0.000 2.821 247 T HA -0.192 nan 4.350 nan 0.000 0.267 247 T C 1.739 176.425 174.700 -0.023 0.000 1.046 247 T CA 4.320 66.390 62.100 -0.051 0.000 1.139 247 T CB -0.599 68.251 68.868 -0.030 0.000 0.871 247 T HN -0.154 7.913 8.240 -0.115 0.105 0.454 248 A N 1.121 123.902 122.820 -0.065 0.000 1.908 248 A HA -0.330 nan 4.320 nan 0.000 0.218 248 A C 1.443 178.959 177.584 -0.113 0.000 1.181 248 A CA 3.288 55.261 52.037 -0.108 0.000 0.627 248 A CB -0.828 18.055 19.000 -0.195 0.000 0.818 248 A HN -0.018 8.010 8.150 -0.077 0.076 0.445 249 D N -1.727 118.622 120.400 -0.084 0.000 2.084 249 D HA -0.317 nan 4.640 nan 0.000 0.194 249 D C 2.227 178.563 176.300 0.059 0.000 0.990 249 D CA 3.242 57.270 54.000 0.047 0.000 0.826 249 D CB 0.094 40.986 40.800 0.154 0.000 0.971 249 D HN -0.432 7.887 8.370 -0.085 0.000 0.453 250 K N -0.910 119.512 120.400 0.037 0.000 2.059 250 K HA -0.439 nan 4.320 nan 0.000 0.212 250 K C 2.516 179.141 176.600 0.041 0.000 1.050 250 K CA 3.362 59.674 56.287 0.042 0.000 0.927 250 K CB -0.002 32.524 32.500 0.043 0.000 0.714 250 K HN -0.621 7.642 8.250 0.021 0.000 0.447 251 V N -0.573 119.360 119.914 0.031 0.000 2.287 251 V HA -0.323 nan 4.120 nan 0.000 0.248 251 V C 2.898 179.008 176.094 0.027 0.000 1.053 251 V CA 4.206 66.522 62.300 0.028 0.000 1.027 251 V CB -0.692 31.142 31.823 0.017 0.000 0.646 251 V HN -0.325 7.879 8.190 0.023 0.000 0.447 252 L N -1.250 119.989 121.223 0.026 0.000 2.275 252 L HA -0.332 nan 4.340 nan 0.000 0.215 252 L C 1.619 178.524 176.870 0.060 0.000 1.119 252 L CA 2.663 57.530 54.840 0.045 0.000 0.790 252 L CB -0.286 41.815 42.059 0.070 0.000 0.919 252 L HN -0.153 8.084 8.230 0.012 0.000 0.443 253 K N -3.266 117.170 120.400 0.060 0.000 2.404 253 K HA -0.001 nan 4.320 nan 0.000 0.194 253 K C 0.239 176.862 176.600 0.039 0.000 1.023 253 K CA 0.000 56.319 56.287 0.053 0.000 1.094 253 K CB 0.388 32.921 32.500 0.056 0.000 0.841 253 K HN -0.177 7.956 8.250 0.058 0.151 0.523 254 G N -1.221 107.600 108.800 0.036 0.000 2.176 254 G HA2 -0.438 nan 3.960 nan 0.000 0.253 254 G HA3 -0.438 nan 3.960 nan 0.000 0.253 254 G C -0.262 174.656 174.900 0.031 0.000 0.979 254 G CA 0.138 45.256 45.100 0.030 0.000 0.641 254 G HN -0.247 7.865 8.290 0.037 0.200 0.530 255 E N 0.832 121.053 120.200 0.035 0.000 2.338 255 E HA -0.097 nan 4.350 nan 0.000 0.272 255 E C -0.553 176.073 176.600 0.043 0.000 1.029 255 E CA -0.116 56.306 56.400 0.038 0.000 0.872 255 E CB 0.663 30.388 29.700 0.042 0.000 1.015 255 E HN -0.309 8.006 8.360 0.038 0.068 0.417 256 K N 2.545 122.969 120.400 0.041 0.000 2.237 256 K HA 0.021 nan 4.320 nan 0.000 0.270 256 K C -0.773 175.866 176.600 0.065 0.000 1.015 256 K CA 0.063 56.376 56.287 0.043 0.000 0.949 256 K CB 0.932 33.449 32.500 0.029 0.000 0.976 256 K HN 0.201 8.473 8.250 0.036 0.000 0.472 257 V N -3.660 116.299 119.914 0.075 0.000 3.046 257 V HA 0.440 nan 4.120 nan 0.000 0.316 257 V C -0.434 175.678 176.094 0.030 0.000 1.104 257 V CA -2.867 59.513 62.300 0.133 0.000 1.006 257 V CB 1.646 33.592 31.823 0.206 0.000 1.058 257 V HN -0.047 8.177 8.190 0.056 0.000 0.440 258 Q N 1.481 121.223 119.800 -0.096 0.000 2.394 258 Q HA 0.012 nan 4.340 nan 0.000 0.248 258 Q C -0.082 175.700 176.000 -0.363 0.000 0.992 258 Q CA -0.377 55.205 55.803 -0.368 0.000 0.888 258 Q CB 1.092 29.369 28.738 -0.769 0.000 1.257 258 Q HN -0.071 8.255 8.270 0.094 0.000 0.462 259 A N 1.173 123.856 122.820 -0.229 0.000 2.067 259 A HA -0.108 nan 4.320 nan 0.000 0.217 259 A C -0.331 177.183 177.584 -0.116 0.000 1.156 259 A CA 1.918 53.885 52.037 -0.118 0.000 0.683 259 A CB 0.450 19.414 19.000 -0.060 0.000 0.808 259 A HN 0.583 8.615 8.150 -0.197 0.000 0.455 260 K N -3.308 116.941 120.400 -0.250 0.000 2.501 260 K HA 0.393 nan 4.320 nan 0.000 0.252 260 K C -1.543 174.860 176.600 -0.328 0.000 0.934 260 K CA -0.967 55.228 56.287 -0.153 0.000 0.797 260 K CB 2.676 35.160 32.500 -0.026 0.000 1.270 260 K HN -0.682 7.309 8.250 -0.366 0.039 0.431 261 Y N 2.540 122.836 120.300 -0.006 0.000 2.327 261 Y HA 0.345 nan 4.550 nan 0.000 0.325 261 Y C -2.970 172.915 175.900 -0.024 0.000 0.999 261 Y CA -2.699 55.392 58.100 -0.014 0.000 1.195 261 Y CB 2.271 40.716 38.460 -0.025 0.000 1.132 261 Y HN 0.705 9.014 8.280 0.048 0.000 0.455 262 P HA 0.426 nan 4.420 nan 0.000 0.281 262 P C -1.542 175.809 177.300 0.085 0.000 1.249 262 P CA -0.879 62.278 63.100 0.095 0.000 0.810 262 P CB 0.933 32.682 31.700 0.081 0.000 1.008 263 V N 1.261 121.217 119.914 0.069 0.000 2.588 263 V HA 0.179 nan 4.120 nan 0.000 0.304 263 V C -0.597 175.530 176.094 0.054 0.000 1.042 263 V CA -1.124 61.208 62.300 0.052 0.000 0.877 263 V CB 2.757 34.607 31.823 0.045 0.000 0.996 263 V HN -0.158 8.077 8.190 0.075 0.000 0.425 264 D N 5.116 125.538 120.400 0.036 0.000 2.378 264 D HA -0.052 nan 4.640 nan 0.000 0.238 264 D C -0.810 175.501 176.300 0.019 0.000 1.180 264 D CA 1.392 55.408 54.000 0.027 0.000 0.895 264 D CB 1.081 41.889 40.800 0.012 0.000 1.192 264 D HN 0.087 8.473 8.370 0.027 0.000 0.438 265 L N -1.359 119.866 121.223 0.004 0.000 2.303 265 L HA 0.553 nan 4.340 nan 0.000 0.266 265 L C -1.070 175.764 176.870 -0.060 0.000 1.011 265 L CA -1.271 53.545 54.840 -0.039 0.000 0.818 265 L CB 2.662 44.691 42.059 -0.051 0.000 1.326 265 L HN -0.214 8.021 8.230 0.010 0.000 0.435 266 K N 0.968 121.307 120.400 -0.102 0.000 2.565 266 K HA 0.192 nan 4.320 nan 0.000 0.251 266 K C -2.294 174.223 176.600 -0.138 0.000 0.956 266 K CA -0.814 55.416 56.287 -0.095 0.000 0.809 266 K CB 3.905 36.363 32.500 -0.071 0.000 1.267 266 K HN 0.186 8.350 8.250 -0.143 0.000 0.438 267 L N 6.095 127.236 121.223 -0.136 0.000 2.410 267 L HA 0.397 nan 4.340 nan 0.000 0.273 267 L C -1.643 175.121 176.870 -0.178 0.000 1.144 267 L CA 0.410 55.138 54.840 -0.185 0.000 0.863 267 L CB 0.401 42.345 42.059 -0.191 0.000 1.140 267 L HN 0.142 8.309 8.230 -0.105 0.000 0.463 268 V N 9.244 129.041 119.914 -0.194 0.000 2.357 268 V HA 0.307 nan 4.120 nan 0.000 0.284 268 V C -1.455 174.532 176.094 -0.178 0.000 1.018 268 V CA -0.689 61.521 62.300 -0.150 0.000 0.841 268 V CB 0.610 32.367 31.823 -0.109 0.000 0.991 268 V HN 0.680 8.741 8.190 -0.216 0.000 0.437 269 V N 0.965 120.791 119.914 -0.147 0.000 3.074 269 V HA 0.564 nan 4.120 nan 0.000 0.314 269 V C -1.219 174.848 176.094 -0.044 0.000 1.117 269 V CA -3.675 58.555 62.300 -0.117 0.000 1.014 269 V CB 2.119 33.865 31.823 -0.128 0.000 1.057 269 V HN 0.054 8.173 8.190 -0.118 0.000 0.438 270 K N 2.352 122.747 120.400 -0.008 0.000 2.416 270 K HA -0.130 nan 4.320 nan 0.000 0.283 270 K C -0.007 176.595 176.600 0.003 0.000 1.037 270 K CA 1.006 57.294 56.287 0.002 0.000 0.995 270 K CB 0.230 32.741 32.500 0.017 0.000 0.938 270 K HN 0.227 8.483 8.250 0.011 0.000 0.475 271 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 271 Q HA 0.000 nan 4.340 nan 0.000 0.214 271 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 271 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 271 Q HN 0.000 8.266 8.270 -0.006 0.000 0.481