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 1dbp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDTIALVVST LNNPFFVSLK DGAQKEADKL GYNLVVLDSQ NNPAKELANV DATA SEQUENCE QDLTVRGTKI LLINPTDSDA VDNAVKMANQ ANIPVITLDR QATKGEVVSH DATA SEQUENCE IASDNVLGGK IAGDYIAKKA GEGAKVIELQ GIAGTSAARE 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 0.000 176.613 176.600 0.022 0.000 0.988 1 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 1 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 2 D N 4.383 124.813 120.400 0.049 0.000 2.414 2 D HA 0.099 nan 4.640 nan 0.000 0.242 2 D C -0.530 175.905 176.300 0.226 0.000 1.129 2 D CA 0.316 54.410 54.000 0.157 0.000 0.885 2 D CB 1.037 41.992 40.800 0.259 0.000 1.198 2 D HN 0.172 8.522 8.370 -0.032 0.000 0.437 3 T N 3.429 118.065 114.554 0.136 0.000 2.767 3 T HA 0.571 nan 4.350 nan 0.000 0.288 3 T C -1.093 173.640 174.700 0.055 0.000 0.963 3 T CA 0.228 62.386 62.100 0.098 0.000 1.019 3 T CB 0.838 69.738 68.868 0.054 0.000 0.923 3 T HN 0.540 8.840 8.240 0.101 0.000 0.468 4 I N 6.315 126.897 120.570 0.020 0.000 2.412 4 I HA 0.760 nan 4.170 nan 0.000 0.296 4 I C -2.243 173.858 176.117 -0.028 0.000 0.987 4 I CA -1.364 59.903 61.300 -0.055 0.000 1.180 4 I CB 2.681 40.581 38.000 -0.166 0.000 1.340 4 I HN 0.902 9.146 8.210 0.056 0.000 0.455 5 A N 6.489 129.292 122.820 -0.028 0.000 2.337 5 A HA 0.952 nan 4.320 nan 0.000 0.329 5 A C -2.839 174.732 177.584 -0.021 0.000 1.146 5 A CA -2.065 49.962 52.037 -0.017 0.000 0.800 5 A CB 2.620 21.614 19.000 -0.010 0.000 1.220 5 A HN 0.718 8.847 8.150 -0.034 0.000 0.472 6 L N 3.907 125.120 121.223 -0.016 0.000 2.342 6 L HA 0.729 nan 4.340 nan 0.000 0.276 6 L C -2.198 174.662 176.870 -0.016 0.000 0.997 6 L CA -0.942 53.890 54.840 -0.014 0.000 0.838 6 L CB 2.934 44.987 42.059 -0.011 0.000 1.224 6 L HN 0.802 9.025 8.230 -0.012 0.000 0.416 7 V N 9.014 128.917 119.914 -0.019 0.000 2.318 7 V HA 0.470 nan 4.120 nan 0.000 0.271 7 V C -1.898 174.163 176.094 -0.055 0.000 1.030 7 V CA -0.967 61.314 62.300 -0.032 0.000 0.844 7 V CB 0.029 31.837 31.823 -0.026 0.000 1.015 7 V HN 0.684 8.866 8.190 -0.013 0.000 0.460 8 V N 8.376 128.240 119.914 -0.083 0.000 2.617 8 V HA 0.539 nan 4.120 nan 0.000 0.298 8 V C -0.368 175.568 176.094 -0.264 0.000 1.048 8 V CA -2.606 59.592 62.300 -0.170 0.000 0.964 8 V CB 3.694 35.447 31.823 -0.116 0.000 1.004 8 V HN 0.409 8.560 8.190 -0.065 0.000 0.466 9 S N 6.001 121.417 115.700 -0.473 0.000 2.382 9 S HA -0.141 nan 4.470 nan 0.000 0.228 9 S C -0.606 173.813 174.600 -0.301 0.000 1.027 9 S CA 3.278 61.252 58.200 -0.376 0.000 0.991 9 S CB 0.808 63.764 63.200 -0.408 0.000 0.823 9 S HN 0.260 8.431 8.310 -0.686 -0.272 0.469 10 T N -2.809 111.510 114.554 -0.392 0.000 2.827 10 T HA 0.155 nan 4.350 nan 0.000 0.328 10 T C -1.750 172.927 174.700 -0.039 0.000 1.598 10 T CA -0.367 61.646 62.100 -0.144 0.000 1.043 10 T CB 1.810 70.655 68.868 -0.039 0.000 1.447 10 T HN -0.612 7.199 8.240 -0.715 0.000 0.491 11 L N 1.751 122.992 121.223 0.031 0.000 2.766 11 L HA 0.355 nan 4.340 nan 0.000 0.242 11 L C 0.248 177.177 176.870 0.098 0.000 1.136 11 L CA -0.315 54.573 54.840 0.081 0.000 0.933 11 L CB 1.153 43.238 42.059 0.044 0.000 1.241 11 L HN 0.489 8.727 8.230 0.013 0.000 0.522 12 N N 2.164 120.920 118.700 0.094 0.000 2.802 12 N HA -0.072 nan 4.740 nan 0.000 0.288 12 N C -1.787 173.798 175.510 0.125 0.000 1.268 12 N CA -0.056 53.048 53.050 0.089 0.000 1.035 12 N CB -0.776 37.750 38.487 0.065 0.000 1.353 12 N HN -0.535 7.841 8.380 0.079 0.052 0.522 13 N N -0.075 118.724 118.700 0.165 0.000 2.648 13 N HA 0.272 nan 4.740 nan 0.000 0.272 13 N C -2.458 173.143 175.510 0.152 0.000 1.118 13 N CA -1.744 51.413 53.050 0.179 0.000 0.973 13 N CB 1.745 40.413 38.487 0.302 0.000 1.565 13 N HN -0.686 7.685 8.380 0.164 0.107 0.542 14 P HA -0.249 nan 4.420 nan 0.000 0.216 14 P C 0.696 178.010 177.300 0.024 0.000 1.150 14 P CA 2.125 65.255 63.100 0.051 0.000 0.843 14 P CB 0.245 31.968 31.700 0.037 0.000 0.787 15 F N -1.526 118.322 119.950 -0.170 0.000 2.126 15 F HA -0.383 nan 4.527 nan 0.000 0.299 15 F C 1.207 176.793 175.800 -0.356 0.000 1.096 15 F CA 3.919 61.723 58.000 -0.326 0.000 1.255 15 F CB 0.265 38.934 39.000 -0.552 0.000 0.997 15 F HN -0.390 8.213 8.300 0.112 -0.236 0.479 16 F N -3.045 116.962 119.950 0.094 0.000 2.456 16 F HA -0.184 nan 4.527 nan 0.000 0.298 16 F C 2.169 177.930 175.800 -0.065 0.000 1.104 16 F CA 3.273 61.271 58.000 -0.002 0.000 1.435 16 F CB -0.702 38.349 39.000 0.085 0.000 1.078 16 F HN -0.619 7.727 8.300 0.076 0.000 0.546 17 V N 0.886 120.855 119.914 0.092 0.000 2.358 17 V HA -0.525 nan 4.120 nan 0.000 0.246 17 V C 1.656 177.727 176.094 -0.039 0.000 1.047 17 V CA 4.481 66.801 62.300 0.033 0.000 1.035 17 V CB -1.125 30.716 31.823 0.029 0.000 0.658 17 V HN -0.412 7.747 8.190 0.100 0.091 0.452 18 S N 0.264 115.896 115.700 -0.113 0.000 2.368 18 S HA -0.376 nan 4.470 nan 0.000 0.225 18 S C 1.955 176.441 174.600 -0.192 0.000 1.030 18 S CA 3.613 61.716 58.200 -0.160 0.000 0.999 18 S CB -0.199 62.867 63.200 -0.222 0.000 0.844 18 S HN -0.315 7.921 8.310 -0.123 0.000 0.459 19 L N 1.408 122.470 121.223 -0.268 0.000 2.046 19 L HA -0.325 nan 4.340 nan 0.000 0.208 19 L C 0.856 177.678 176.870 -0.080 0.000 1.077 19 L CA 3.242 57.954 54.840 -0.214 0.000 0.747 19 L CB -0.128 41.814 42.059 -0.196 0.000 0.896 19 L HN -0.311 7.643 8.230 -0.336 0.074 0.432 20 K N -1.087 119.295 120.400 -0.030 0.000 2.097 20 K HA -0.395 nan 4.320 nan 0.000 0.205 20 K C 2.108 178.693 176.600 -0.024 0.000 1.050 20 K CA 3.497 59.779 56.287 -0.008 0.000 0.938 20 K CB -0.404 32.105 32.500 0.015 0.000 0.718 20 K HN -0.338 7.824 8.250 -0.019 0.076 0.442 21 D N -1.054 119.323 120.400 -0.038 0.000 2.178 21 D HA -0.147 nan 4.640 nan 0.000 0.202 21 D C 2.559 178.834 176.300 -0.041 0.000 0.974 21 D CA 2.951 56.930 54.000 -0.035 0.000 0.841 21 D CB -0.536 40.241 40.800 -0.039 0.000 0.953 21 D HN -0.109 8.146 8.370 -0.048 0.086 0.478 22 G N -0.877 107.887 108.800 -0.060 0.000 2.402 22 G HA2 -0.234 nan 3.960 nan 0.000 0.216 22 G HA3 -0.234 nan 3.960 nan 0.000 0.216 22 G C 0.700 175.573 174.900 -0.046 0.000 1.162 22 G CA 1.782 46.846 45.100 -0.060 0.000 0.777 22 G HN -0.008 8.236 8.290 -0.076 0.000 0.539 23 A N 1.350 124.145 122.820 -0.043 0.000 1.898 23 A HA -0.253 nan 4.320 nan 0.000 0.216 23 A C 1.969 179.541 177.584 -0.019 0.000 1.181 23 A CA 2.791 54.808 52.037 -0.034 0.000 0.620 23 A CB -0.685 18.297 19.000 -0.030 0.000 0.819 23 A HN -0.300 7.821 8.150 -0.048 0.000 0.442 24 Q N -1.087 118.705 119.800 -0.014 0.000 2.084 24 Q HA -0.274 nan 4.340 nan 0.000 0.202 24 Q C 2.152 178.153 176.000 0.002 0.000 0.978 24 Q CA 2.865 58.666 55.803 -0.002 0.000 0.844 24 Q CB -0.362 28.373 28.738 -0.004 0.000 0.898 24 Q HN -0.139 8.045 8.270 -0.020 0.074 0.426 25 K N -1.071 119.325 120.400 -0.007 0.000 2.148 25 K HA -0.337 nan 4.320 nan 0.000 0.204 25 K C 2.350 178.951 176.600 0.002 0.000 1.050 25 K CA 3.267 59.550 56.287 -0.006 0.000 0.942 25 K CB -0.081 32.410 32.500 -0.015 0.000 0.724 25 K HN -0.214 8.027 8.250 -0.016 0.000 0.446 26 E N -0.820 119.380 120.200 -0.001 0.000 2.158 26 E HA -0.194 nan 4.350 nan 0.000 0.191 26 E C 1.849 178.476 176.600 0.045 0.000 0.982 26 E CA 2.405 58.811 56.400 0.009 0.000 0.823 26 E CB -0.310 29.384 29.700 -0.011 0.000 0.766 26 E HN -0.558 7.781 8.360 -0.010 0.014 0.468 27 A N -0.127 122.721 122.820 0.048 0.000 1.902 27 A HA -0.282 nan 4.320 nan 0.000 0.217 27 A C 2.123 179.770 177.584 0.104 0.000 1.181 27 A CA 3.414 55.515 52.037 0.107 0.000 0.623 27 A CB -0.902 18.144 19.000 0.076 0.000 0.818 27 A HN 0.045 8.127 8.150 0.023 0.081 0.443 28 D N -1.589 118.842 120.400 0.052 0.000 2.092 28 D HA -0.284 nan 4.640 nan 0.000 0.193 28 D C 3.042 179.356 176.300 0.024 0.000 0.994 28 D CA 3.143 57.162 54.000 0.031 0.000 0.828 28 D CB -0.450 40.359 40.800 0.015 0.000 0.963 28 D HN -0.195 8.198 8.370 0.038 0.000 0.450 29 K N 0.641 121.056 120.400 0.025 0.000 2.020 29 K HA -0.237 nan 4.320 nan 0.000 0.212 29 K C 1.697 178.309 176.600 0.021 0.000 1.050 29 K CA 2.720 59.018 56.287 0.017 0.000 0.929 29 K CB 0.114 32.624 32.500 0.015 0.000 0.714 29 K HN -0.693 7.572 8.250 0.026 0.000 0.443 30 L N -4.945 116.315 121.223 0.062 0.000 2.599 30 L HA 0.003 nan 4.340 nan 0.000 0.230 30 L C 0.198 177.033 176.870 -0.058 0.000 1.141 30 L CA -0.123 54.757 54.840 0.067 0.000 0.877 30 L CB 0.195 42.391 42.059 0.229 0.000 1.009 30 L HN -0.336 7.947 8.230 0.088 0.000 0.447 31 G N -2.533 106.240 108.800 -0.046 0.000 2.198 31 G HA2 -0.357 nan 3.960 nan 0.000 0.257 31 G HA3 -0.357 nan 3.960 nan 0.000 0.257 31 G C -0.685 174.078 174.900 -0.228 0.000 1.042 31 G CA 0.428 45.449 45.100 -0.132 0.000 0.791 31 G HN -0.585 7.518 8.290 0.012 0.194 0.502 32 Y N -1.328 118.968 120.300 -0.008 0.000 2.534 32 Y HA 0.114 nan 4.550 nan 0.000 0.329 32 Y C -0.954 174.943 175.900 -0.006 0.000 1.154 32 Y CA -0.512 57.584 58.100 -0.006 0.000 1.192 32 Y CB 1.908 40.364 38.460 -0.007 0.000 1.275 32 Y HN -0.152 8.226 8.280 0.163 0.000 0.491 33 N N 1.842 120.662 118.700 0.200 0.000 2.426 33 N HA 0.110 nan 4.740 nan 0.000 0.257 33 N C -2.040 173.524 175.510 0.091 0.000 1.002 33 N CA -0.491 52.622 53.050 0.106 0.000 0.942 33 N CB 1.834 40.365 38.487 0.074 0.000 1.112 33 N HN 0.086 8.624 8.380 0.264 0.000 0.499 34 L N 5.745 127.003 121.223 0.059 0.000 2.265 34 L HA 0.433 nan 4.340 nan 0.000 0.289 34 L C -1.314 175.567 176.870 0.018 0.000 1.033 34 L CA -0.682 54.176 54.840 0.030 0.000 0.814 34 L CB 1.247 43.318 42.059 0.020 0.000 1.203 34 L HN 0.161 8.425 8.230 0.056 0.000 0.423 35 V N 9.879 129.800 119.914 0.011 0.000 2.407 35 V HA 0.202 nan 4.120 nan 0.000 0.278 35 V C -1.394 174.700 176.094 0.000 0.000 1.037 35 V CA -0.548 61.756 62.300 0.007 0.000 0.900 35 V CB 0.991 32.819 31.823 0.007 0.000 0.983 35 V HN 0.841 9.037 8.190 0.009 0.000 0.459 36 V N 7.360 127.274 119.914 0.000 0.000 2.384 36 V HA 0.685 nan 4.120 nan 0.000 0.287 36 V C -0.674 175.416 176.094 -0.007 0.000 1.020 36 V CA -1.118 61.180 62.300 -0.004 0.000 0.850 36 V CB 0.020 31.843 31.823 -0.001 0.000 0.987 36 V HN 0.305 8.497 8.190 0.002 0.000 0.436 37 L N 7.525 128.740 121.223 -0.013 0.000 2.346 37 L HA 0.454 nan 4.340 nan 0.000 0.274 37 L C -1.548 175.306 176.870 -0.027 0.000 1.007 37 L CA -1.135 53.695 54.840 -0.016 0.000 0.818 37 L CB 3.382 45.432 42.059 -0.015 0.000 1.284 37 L HN 0.883 9.104 8.230 -0.015 0.000 0.424 38 D N 1.581 121.965 120.400 -0.027 0.000 2.256 38 D HA 0.216 nan 4.640 nan 0.000 0.240 38 D C -0.264 176.012 176.300 -0.040 0.000 1.062 38 D CA -0.994 52.983 54.000 -0.038 0.000 0.832 38 D CB 0.808 41.593 40.800 -0.024 0.000 1.135 38 D HN 0.062 8.420 8.370 -0.019 0.000 0.484 39 S N 4.838 120.503 115.700 -0.058 0.000 2.524 39 S HA 0.081 nan 4.470 nan 0.000 0.216 39 S C 0.025 174.601 174.600 -0.041 0.000 0.987 39 S CA 1.239 59.410 58.200 -0.048 0.000 0.909 39 S CB 0.921 64.086 63.200 -0.058 0.000 0.781 39 S HN 0.131 8.391 8.310 -0.083 0.000 0.521 40 Q N -1.739 118.035 119.800 -0.045 0.000 2.468 40 Q HA -0.397 nan 4.340 nan 0.000 0.289 40 Q C -0.700 175.288 176.000 -0.021 0.000 1.299 40 Q CA 0.955 56.742 55.803 -0.026 0.000 0.838 40 Q CB -2.346 26.383 28.738 -0.014 0.000 1.195 40 Q HN -0.130 8.343 8.270 -0.058 -0.238 0.456 41 N N -7.370 111.309 118.700 -0.034 0.000 2.708 41 N HA -0.341 nan 4.740 nan 0.000 0.251 41 N C -1.337 174.165 175.510 -0.013 0.000 1.123 41 N CA 1.927 54.967 53.050 -0.017 0.000 0.739 41 N CB -0.662 37.830 38.487 0.009 0.000 1.113 41 N HN 0.562 8.893 8.380 -0.061 0.013 0.561 42 N N -0.437 118.252 118.700 -0.018 0.000 2.479 42 N HA 0.464 nan 4.740 nan 0.000 0.261 42 N C -1.752 173.749 175.510 -0.016 0.000 0.979 42 N CA -2.719 50.323 53.050 -0.014 0.000 0.930 42 N CB 1.102 39.582 38.487 -0.012 0.000 1.172 42 N HN -0.524 7.682 8.380 -0.026 0.159 0.499 43 P HA -0.162 nan 4.420 nan 0.000 0.218 43 P C 0.113 177.406 177.300 -0.011 0.000 1.148 43 P CA 2.198 65.291 63.100 -0.012 0.000 0.822 43 P CB 0.343 32.037 31.700 -0.009 0.000 0.784 44 A N -3.873 118.941 122.820 -0.010 0.000 1.968 44 A HA -0.158 nan 4.320 nan 0.000 0.217 44 A C 1.854 179.432 177.584 -0.009 0.000 1.169 44 A CA 2.711 54.742 52.037 -0.008 0.000 0.638 44 A CB -0.643 18.352 19.000 -0.007 0.000 0.812 44 A HN -0.092 8.234 8.150 -0.010 -0.181 0.446 45 K N -1.161 119.232 120.400 -0.012 0.000 2.116 45 K HA -0.219 nan 4.320 nan 0.000 0.203 45 K C 1.677 178.267 176.600 -0.016 0.000 1.052 45 K CA 2.528 58.808 56.287 -0.013 0.000 0.952 45 K CB -0.020 32.471 32.500 -0.015 0.000 0.729 45 K HN -0.599 7.673 8.250 -0.012 -0.030 0.446 46 E N 0.411 120.600 120.200 -0.019 0.000 2.051 46 E HA -0.341 nan 4.350 nan 0.000 0.192 46 E C 1.972 178.563 176.600 -0.014 0.000 0.991 46 E CA 3.189 59.576 56.400 -0.021 0.000 0.799 46 E CB -0.047 29.640 29.700 -0.023 0.000 0.748 46 E HN -0.272 7.998 8.360 -0.018 0.078 0.449 47 L N -0.810 120.406 121.223 -0.011 0.000 2.012 47 L HA -0.349 nan 4.340 nan 0.000 0.210 47 L C 1.591 178.456 176.870 -0.007 0.000 1.073 47 L CA 3.177 58.012 54.840 -0.008 0.000 0.748 47 L CB -0.504 41.550 42.059 -0.007 0.000 0.891 47 L HN -0.348 7.875 8.230 -0.012 0.000 0.431 48 A N -2.056 120.759 122.820 -0.008 0.000 1.933 48 A HA -0.408 nan 4.320 nan 0.000 0.218 48 A C 2.136 179.716 177.584 -0.007 0.000 1.175 48 A CA 3.268 55.301 52.037 -0.007 0.000 0.628 48 A CB -1.000 17.996 19.000 -0.007 0.000 0.814 48 A HN -0.237 7.908 8.150 -0.009 0.000 0.444 49 N N -1.328 117.366 118.700 -0.009 0.000 2.142 49 N HA -0.233 nan 4.740 nan 0.000 0.186 49 N C 2.465 177.970 175.510 -0.008 0.000 1.023 49 N CA 2.614 55.658 53.050 -0.010 0.000 0.852 49 N CB -0.209 38.269 38.487 -0.015 0.000 0.998 49 N HN -0.297 7.970 8.380 -0.011 0.106 0.424 50 V N 1.012 120.922 119.914 -0.008 0.000 2.358 50 V HA -0.403 nan 4.120 nan 0.000 0.246 50 V C 1.908 178.000 176.094 -0.003 0.000 1.047 50 V CA 4.190 66.486 62.300 -0.006 0.000 1.035 50 V CB -0.751 31.069 31.823 -0.005 0.000 0.658 50 V HN 0.140 8.325 8.190 -0.009 0.000 0.452 51 Q N -1.164 118.634 119.800 -0.003 0.000 2.124 51 Q HA -0.409 nan 4.340 nan 0.000 0.202 51 Q C 2.968 178.967 176.000 -0.001 0.000 0.977 51 Q CA 3.371 59.173 55.803 -0.002 0.000 0.850 51 Q CB -0.336 28.401 28.738 -0.002 0.000 0.901 51 Q HN 0.181 8.448 8.270 -0.004 0.000 0.429 52 D N 0.797 121.195 120.400 -0.002 0.000 2.178 52 D HA -0.179 nan 4.640 nan 0.000 0.202 52 D C 2.591 178.891 176.300 0.000 0.000 0.974 52 D CA 3.637 57.636 54.000 -0.001 0.000 0.841 52 D CB -0.076 40.723 40.800 -0.002 0.000 0.953 52 D HN -0.419 7.940 8.370 -0.003 0.010 0.478 53 L N -1.599 119.624 121.223 -0.000 0.000 2.179 53 L HA -0.154 nan 4.340 nan 0.000 0.208 53 L C 2.176 179.047 176.870 0.002 0.000 1.096 53 L CA 2.478 57.318 54.840 0.001 0.000 0.779 53 L CB 0.062 42.120 42.059 -0.001 0.000 0.922 53 L HN -0.581 7.529 8.230 -0.002 0.119 0.443 54 T N -4.074 110.481 114.554 0.002 0.000 3.025 54 T HA -0.221 nan 4.350 nan 0.000 0.270 54 T C 0.802 175.505 174.700 0.004 0.000 1.126 54 T CA 2.973 65.075 62.100 0.003 0.000 1.105 54 T CB -0.582 68.288 68.868 0.002 0.000 0.884 54 T HN -0.123 8.117 8.240 0.001 0.000 0.522 55 V N -5.791 114.126 119.914 0.004 0.000 3.477 55 V HA 0.417 nan 4.120 nan 0.000 0.297 55 V C 0.629 176.726 176.094 0.006 0.000 1.433 55 V CA -0.273 62.030 62.300 0.005 0.000 1.052 55 V CB -0.105 31.721 31.823 0.004 0.000 0.895 55 V HN -0.568 7.562 8.190 0.003 0.062 0.438 56 R N 0.583 121.087 120.500 0.007 0.000 2.334 56 R HA 0.092 nan 4.340 nan 0.000 0.220 56 R C 0.799 177.105 176.300 0.011 0.000 0.917 56 R CA -0.273 55.832 56.100 0.008 0.000 1.073 56 R CB 0.029 30.333 30.300 0.007 0.000 1.056 56 R HN -0.114 8.029 8.270 0.006 0.131 0.506 57 G N -0.024 108.783 108.800 0.012 0.000 2.147 57 G HA2 -0.255 nan 3.960 nan 0.000 0.244 57 G HA3 -0.255 nan 3.960 nan 0.000 0.244 57 G C -0.426 174.486 174.900 0.020 0.000 1.005 57 G CA 0.095 45.205 45.100 0.016 0.000 0.713 57 G HN -0.051 8.173 8.290 0.010 0.072 0.515 58 T N 0.673 115.236 114.554 0.015 0.000 2.853 58 T HA -0.105 nan 4.350 nan 0.000 0.298 58 T C 0.485 175.194 174.700 0.014 0.000 0.978 58 T CA 1.601 63.709 62.100 0.014 0.000 1.152 58 T CB 0.246 69.118 68.868 0.006 0.000 0.914 58 T HN -0.609 7.603 8.240 0.012 0.034 0.539 59 K N 5.798 126.209 120.400 0.018 0.000 2.128 59 K HA 0.125 nan 4.320 nan 0.000 0.202 59 K C -0.004 176.595 176.600 -0.002 0.000 1.050 59 K CA 0.521 56.819 56.287 0.019 0.000 0.966 59 K CB 1.190 33.717 32.500 0.046 0.000 0.759 59 K HN 0.662 8.925 8.250 0.021 0.000 0.454 60 I N -2.423 118.132 120.570 -0.025 0.000 2.686 60 I HA 0.217 nan 4.170 nan 0.000 0.295 60 I C -2.190 173.907 176.117 -0.033 0.000 1.114 60 I CA -1.885 59.392 61.300 -0.038 0.000 1.038 60 I CB 4.061 42.012 38.000 -0.081 0.000 1.238 60 I HN -0.862 7.331 8.210 -0.028 0.000 0.420 61 L N 5.872 127.083 121.223 -0.020 0.000 2.298 61 L HA 0.695 nan 4.340 nan 0.000 0.284 61 L C -2.416 174.448 176.870 -0.009 0.000 1.013 61 L CA -1.368 53.464 54.840 -0.013 0.000 0.824 61 L CB 2.146 44.202 42.059 -0.004 0.000 1.221 61 L HN 0.344 8.566 8.230 -0.014 0.000 0.418 62 L N 7.574 128.788 121.223 -0.014 0.000 2.257 62 L HA 0.568 nan 4.340 nan 0.000 0.290 62 L C -1.710 175.165 176.870 0.009 0.000 1.044 62 L CA -0.578 54.261 54.840 -0.001 0.000 0.810 62 L CB 0.470 42.520 42.059 -0.014 0.000 1.193 62 L HN 0.972 9.189 8.230 -0.022 0.000 0.425 63 I N 3.865 124.451 120.570 0.027 0.000 2.498 63 I HA 0.470 nan 4.170 nan 0.000 0.290 63 I C -2.588 173.557 176.117 0.047 0.000 1.032 63 I CA -2.024 59.289 61.300 0.023 0.000 1.073 63 I CB 3.766 41.775 38.000 0.015 0.000 1.251 63 I HN 0.853 9.088 8.210 0.041 0.000 0.426 64 N N 9.297 128.011 118.700 0.023 0.000 2.609 64 N HA 0.268 nan 4.740 nan 0.000 0.234 64 N C -2.388 173.115 175.510 -0.012 0.000 1.001 64 N CA -2.688 50.384 53.050 0.037 0.000 0.926 64 N CB 1.112 39.604 38.487 0.008 0.000 1.130 64 N HN 0.092 8.467 8.380 -0.009 0.000 0.510 65 P HA -0.091 nan 4.420 nan 0.000 0.263 65 P C 0.213 177.509 177.300 -0.006 0.000 1.175 65 P CA 0.015 63.119 63.100 0.007 0.000 0.761 65 P CB 0.752 32.466 31.700 0.023 0.000 0.794 66 T N -2.054 112.489 114.554 -0.019 0.000 2.985 66 T HA -0.196 nan 4.350 nan 0.000 0.266 66 T C -0.461 174.246 174.700 0.013 0.000 1.076 66 T CA 1.041 63.132 62.100 -0.015 0.000 1.135 66 T CB 0.302 69.156 68.868 -0.024 0.000 0.890 66 T HN 0.416 9.112 8.240 -0.020 -0.468 0.480 67 D N -0.512 119.894 120.400 0.010 0.000 2.891 67 D HA 0.147 nan 4.640 nan 0.000 0.224 67 D C -0.432 175.873 176.300 0.008 0.000 1.321 67 D CA -0.251 53.756 54.000 0.012 0.000 0.929 67 D CB 2.767 43.568 40.800 0.002 0.000 1.551 67 D HN -0.712 7.630 8.370 0.003 0.029 0.574 68 S N 5.230 120.936 115.700 0.011 0.000 2.419 68 S HA -0.285 nan 4.470 nan 0.000 0.233 68 S C 1.316 175.911 174.600 -0.009 0.000 1.016 68 S CA 3.619 61.818 58.200 -0.001 0.000 0.974 68 S CB 0.238 63.437 63.200 -0.002 0.000 0.786 68 S HN 0.525 8.845 8.310 0.018 0.000 0.492 69 D N 0.387 120.783 120.400 -0.006 0.000 2.262 69 D HA 0.051 nan 4.640 nan 0.000 0.212 69 D C 1.959 178.255 176.300 -0.007 0.000 0.964 69 D CA 2.575 56.570 54.000 -0.008 0.000 0.875 69 D CB 0.161 40.956 40.800 -0.008 0.000 0.996 69 D HN -0.360 8.206 8.370 -0.003 -0.198 0.497 70 A N 0.442 123.259 122.820 -0.006 0.000 2.067 70 A HA -0.018 nan 4.320 nan 0.000 0.217 70 A C 2.169 179.749 177.584 -0.006 0.000 1.156 70 A CA 2.365 54.399 52.037 -0.006 0.000 0.683 70 A CB -0.221 18.776 19.000 -0.006 0.000 0.808 70 A HN -0.508 7.895 8.150 -0.005 -0.256 0.455 71 V N -1.387 118.523 119.914 -0.006 0.000 2.913 71 V HA -0.332 nan 4.120 nan 0.000 0.260 71 V C 0.231 176.322 176.094 -0.006 0.000 1.098 71 V CA 2.221 64.518 62.300 -0.005 0.000 1.121 71 V CB -0.563 31.258 31.823 -0.003 0.000 0.714 71 V HN 0.021 8.175 8.190 -0.005 0.033 0.487 72 D N -0.407 119.989 120.400 -0.007 0.000 2.182 72 D HA -0.319 nan 4.640 nan 0.000 0.201 72 D C 2.123 178.420 176.300 -0.005 0.000 0.986 72 D CA 3.711 57.707 54.000 -0.007 0.000 0.847 72 D CB -0.816 39.979 40.800 -0.008 0.000 0.942 72 D HN -0.427 7.882 8.370 -0.008 0.056 0.467 73 N N -0.766 117.931 118.700 -0.005 0.000 2.216 73 N HA -0.199 nan 4.740 nan 0.000 0.183 73 N C 1.827 177.335 175.510 -0.003 0.000 1.017 73 N CA 2.822 55.870 53.050 -0.004 0.000 0.861 73 N CB -0.141 38.343 38.487 -0.004 0.000 0.986 73 N HN -0.639 7.716 8.380 -0.005 0.022 0.428 74 A N 0.793 123.611 122.820 -0.004 0.000 1.930 74 A HA -0.147 nan 4.320 nan 0.000 0.217 74 A C 2.263 179.846 177.584 -0.002 0.000 1.175 74 A CA 2.907 54.942 52.037 -0.003 0.000 0.627 74 A CB -0.591 18.406 19.000 -0.005 0.000 0.815 74 A HN -0.435 7.627 8.150 -0.005 0.086 0.443 75 V N -0.691 119.222 119.914 -0.001 0.000 2.295 75 V HA -0.520 nan 4.120 nan 0.000 0.246 75 V C 2.151 178.245 176.094 0.001 0.000 1.049 75 V CA 4.818 67.119 62.300 0.001 0.000 1.024 75 V CB -0.980 30.843 31.823 0.000 0.000 0.648 75 V HN 0.101 8.290 8.190 -0.002 0.000 0.447 76 K N -1.512 118.888 120.400 -0.001 0.000 2.209 76 K HA -0.323 nan 4.320 nan 0.000 0.204 76 K C 2.568 179.168 176.600 0.000 0.000 1.048 76 K CA 3.295 59.582 56.287 -0.000 0.000 0.940 76 K CB -0.321 32.178 32.500 -0.001 0.000 0.729 76 K HN -0.247 8.002 8.250 -0.002 0.000 0.451 77 M N -1.150 118.450 119.600 -0.000 0.000 2.156 77 M HA -0.267 nan 4.480 nan 0.000 0.264 77 M C 1.942 178.243 176.300 0.001 0.000 1.067 77 M CA 3.540 58.840 55.300 0.000 0.000 1.131 77 M CB -0.107 32.492 32.600 -0.001 0.000 1.368 77 M HN -0.488 7.686 8.290 -0.001 0.116 0.416 78 A N -0.683 122.138 122.820 0.002 0.000 1.933 78 A HA -0.375 nan 4.320 nan 0.000 0.218 78 A C 1.677 179.263 177.584 0.004 0.000 1.175 78 A CA 3.211 55.249 52.037 0.003 0.000 0.628 78 A CB -1.041 17.961 19.000 0.003 0.000 0.814 78 A HN 0.194 8.273 8.150 0.001 0.071 0.444 79 N N -1.579 117.124 118.700 0.004 0.000 2.084 79 N HA -0.392 nan 4.740 nan 0.000 0.190 79 N C 2.761 178.274 175.510 0.004 0.000 1.030 79 N CA 3.361 56.413 53.050 0.005 0.000 0.849 79 N CB -0.093 38.396 38.487 0.004 0.000 1.012 79 N HN 0.134 8.429 8.380 0.003 0.087 0.423 80 Q N 0.962 120.764 119.800 0.003 0.000 2.135 80 Q HA -0.243 nan 4.340 nan 0.000 0.204 80 Q C 1.080 177.083 176.000 0.004 0.000 0.981 80 Q CA 2.566 58.371 55.803 0.003 0.000 0.856 80 Q CB 0.058 28.797 28.738 0.002 0.000 0.902 80 Q HN -0.148 8.123 8.270 0.003 0.000 0.425 81 A N -3.535 119.288 122.820 0.004 0.000 2.259 81 A HA -0.013 nan 4.320 nan 0.000 0.208 81 A C -0.951 176.636 177.584 0.006 0.000 1.201 81 A CA -0.073 51.967 52.037 0.005 0.000 0.824 81 A CB 0.053 19.056 19.000 0.004 0.000 0.838 81 A HN -0.419 7.645 8.150 0.003 0.088 0.485 82 N N -4.029 114.675 118.700 0.006 0.000 2.754 82 N HA -0.383 nan 4.740 nan 0.000 0.248 82 N C -0.863 174.652 175.510 0.008 0.000 1.093 82 N CA 1.488 54.542 53.050 0.008 0.000 0.699 82 N CB -1.751 36.741 38.487 0.008 0.000 1.016 82 N HN -0.180 7.978 8.380 0.006 0.224 0.552 83 I N 0.283 120.858 120.570 0.007 0.000 2.354 83 I HA 0.184 nan 4.170 nan 0.000 0.286 83 I C -2.162 173.959 176.117 0.006 0.000 1.007 83 I CA -2.705 58.599 61.300 0.006 0.000 1.167 83 I CB 0.938 38.941 38.000 0.004 0.000 1.320 83 I HN -0.170 8.028 8.210 0.006 0.016 0.458 84 P HA -0.022 nan 4.420 nan 0.000 0.266 84 P C -1.943 175.363 177.300 0.009 0.000 1.195 84 P CA -0.105 63.001 63.100 0.010 0.000 0.768 84 P CB 0.395 32.101 31.700 0.010 0.000 0.838 85 V N 2.553 122.476 119.914 0.016 0.000 2.495 85 V HA 0.689 nan 4.120 nan 0.000 0.298 85 V C -0.967 175.149 176.094 0.037 0.000 1.031 85 V CA -0.955 61.357 62.300 0.021 0.000 0.871 85 V CB 2.023 33.858 31.823 0.019 0.000 0.988 85 V HN 0.214 8.415 8.190 0.018 0.000 0.432 86 I N 6.719 127.314 120.570 0.041 0.000 2.418 86 I HA 0.573 nan 4.170 nan 0.000 0.287 86 I C -1.273 174.897 176.117 0.089 0.000 1.008 86 I CA -1.250 60.092 61.300 0.069 0.000 1.104 86 I CB 3.078 41.110 38.000 0.053 0.000 1.264 86 I HN 0.749 8.976 8.210 0.028 0.000 0.438 87 T N 5.171 119.815 114.554 0.150 0.000 2.845 87 T HA 0.638 nan 4.350 nan 0.000 0.288 87 T C -1.010 173.827 174.700 0.228 0.000 0.980 87 T CA -2.153 60.067 62.100 0.201 0.000 1.071 87 T CB 0.563 69.576 68.868 0.242 0.000 0.941 87 T HN 0.545 8.889 8.240 0.173 0.000 0.487 88 L N 3.556 124.883 121.223 0.174 0.000 2.341 88 L HA 0.492 nan 4.340 nan 0.000 0.278 88 L C 0.497 177.491 176.870 0.207 0.000 1.005 88 L CA -0.866 54.055 54.840 0.135 0.000 0.818 88 L CB 1.493 43.617 42.059 0.108 0.000 1.259 88 L HN 0.186 8.402 8.230 0.154 0.107 0.418 89 D N 2.479 122.983 120.400 0.174 0.000 3.322 89 D HA -0.465 nan 4.640 nan 0.000 0.190 89 D C -1.357 175.112 176.300 0.282 0.000 1.485 89 D CA 3.490 57.633 54.000 0.238 0.000 2.184 89 D CB -0.066 40.954 40.800 0.366 0.000 1.315 89 D HN 1.014 9.305 8.370 0.046 0.106 0.435 90 R N -1.511 119.176 120.500 0.312 0.000 2.803 90 R HA 0.385 nan 4.340 nan 0.000 0.276 90 R C -1.228 175.179 176.300 0.178 0.000 0.978 90 R CA -1.410 54.830 56.100 0.234 0.000 0.939 90 R CB 2.438 32.828 30.300 0.150 0.000 1.179 90 R HN -0.267 8.087 8.270 0.292 0.091 0.472 91 Q N 0.197 119.973 119.800 -0.039 0.000 2.249 91 Q HA 0.029 nan 4.340 nan 0.000 0.226 91 Q C -1.050 174.880 176.000 -0.118 0.000 0.983 91 Q CA -0.860 54.767 55.803 -0.292 0.000 0.930 91 Q CB 1.506 30.039 28.738 -0.342 0.000 1.193 91 Q HN 0.042 8.313 8.270 0.003 0.000 0.508 92 A N -0.674 122.069 122.820 -0.128 0.000 2.271 92 A HA 0.259 nan 4.320 nan 0.000 0.317 92 A C 0.012 177.557 177.584 -0.067 0.000 1.245 92 A CA -0.877 51.123 52.037 -0.062 0.000 0.857 92 A CB 0.498 19.477 19.000 -0.036 0.000 1.175 92 A HN 0.124 8.158 8.150 -0.194 0.000 0.512 93 T N 5.000 119.527 114.554 -0.045 0.000 2.788 93 T HA -0.240 nan 4.350 nan 0.000 0.268 93 T C 0.543 175.224 174.700 -0.031 0.000 1.044 93 T CA 2.453 64.529 62.100 -0.039 0.000 1.139 93 T CB 0.188 69.041 68.868 -0.025 0.000 0.867 93 T HN 0.595 8.710 8.240 -0.034 0.104 0.454 94 K N -0.928 119.457 120.400 -0.024 0.000 1.884 94 K HA 0.309 nan 4.320 nan 0.000 0.250 94 K C -1.131 175.460 176.600 -0.016 0.000 1.009 94 K CA -0.983 55.293 56.287 -0.018 0.000 0.925 94 K CB 2.527 35.019 32.500 -0.012 0.000 1.839 94 K HN -0.423 8.227 8.250 -0.023 -0.414 0.735 95 G N -1.369 107.425 108.800 -0.010 0.000 2.797 95 G HA2 -0.338 nan 3.960 nan 0.000 0.686 95 G HA3 -0.338 nan 3.960 nan 0.000 0.686 95 G C -1.325 173.573 174.900 -0.004 0.000 1.452 95 G CA -0.168 44.928 45.100 -0.006 0.000 0.986 95 G HN -0.099 8.186 8.290 -0.008 0.000 0.595 96 E N 1.798 121.998 120.200 0.000 0.000 2.180 96 E HA -0.050 nan 4.350 nan 0.000 0.283 96 E C -0.827 175.778 176.600 0.009 0.000 1.061 96 E CA 0.008 56.410 56.400 0.004 0.000 0.861 96 E CB 0.663 30.366 29.700 0.005 0.000 1.056 96 E HN -0.218 8.367 8.360 0.001 -0.225 0.407 97 V N 5.138 125.060 119.914 0.012 0.000 2.444 97 V HA 0.101 nan 4.120 nan 0.000 0.294 97 V C -0.205 175.909 176.094 0.034 0.000 1.022 97 V CA -0.714 61.601 62.300 0.025 0.000 0.850 97 V CB 1.395 33.233 31.823 0.026 0.000 0.992 97 V HN 0.200 8.395 8.190 0.008 0.000 0.426 98 V N 8.968 128.906 119.914 0.040 0.000 2.427 98 V HA -0.112 nan 4.120 nan 0.000 0.248 98 V C -0.146 175.984 176.094 0.060 0.000 1.051 98 V CA 1.539 63.865 62.300 0.043 0.000 1.048 98 V CB 0.161 32.010 31.823 0.043 0.000 0.666 98 V HN 0.644 8.857 8.190 0.038 0.000 0.456 99 S N -3.756 111.997 115.700 0.088 0.000 2.547 99 S HA 0.246 nan 4.470 nan 0.000 0.270 99 S C -2.766 171.944 174.600 0.183 0.000 1.150 99 S CA -0.292 57.982 58.200 0.123 0.000 0.850 99 S CB 2.505 65.809 63.200 0.174 0.000 1.118 99 S HN -0.771 7.591 8.310 0.087 0.000 0.461 100 H N 4.462 123.575 119.070 0.071 0.000 2.689 100 H HA 0.622 nan 4.556 nan 0.000 0.346 100 H C -2.204 173.197 175.328 0.121 0.000 1.037 100 H CA -1.003 55.092 56.048 0.078 0.000 1.234 100 H CB 2.804 32.594 29.762 0.046 0.000 1.572 100 H HN -0.039 8.338 8.280 0.162 0.000 0.524 101 I N 7.372 127.719 120.570 -0.372 0.000 2.418 101 I HA 0.510 nan 4.170 nan 0.000 0.287 101 I C -2.409 173.502 176.117 -0.343 0.000 1.008 101 I CA -0.839 60.327 61.300 -0.224 0.000 1.104 101 I CB 1.837 39.825 38.000 -0.019 0.000 1.264 101 I HN 0.523 8.562 8.210 -0.285 0.000 0.438 102 A N 6.038 128.712 122.820 -0.243 0.000 2.540 102 A HA 0.593 nan 4.320 nan 0.000 0.291 102 A C -2.004 175.595 177.584 0.024 0.000 1.083 102 A CA -0.456 51.527 52.037 -0.089 0.000 0.650 102 A CB 3.012 21.956 19.000 -0.094 0.000 1.292 102 A HN -0.090 7.962 8.150 -0.164 0.000 0.435 103 S N -1.240 114.516 115.700 0.093 0.000 2.645 103 S HA 0.151 nan 4.470 nan 0.000 0.266 103 S C -0.883 173.793 174.600 0.127 0.000 1.258 103 S CA -0.009 58.264 58.200 0.122 0.000 0.990 103 S CB 0.693 64.003 63.200 0.183 0.000 0.967 103 S HN 0.408 8.786 8.310 0.113 0.000 0.556 104 D N 1.451 121.929 120.400 0.130 0.000 2.453 104 D HA 0.060 nan 4.640 nan 0.000 0.223 104 D C 0.104 176.507 176.300 0.171 0.000 1.183 104 D CA -1.139 52.938 54.000 0.128 0.000 0.933 104 D CB -0.373 40.488 40.800 0.102 0.000 1.038 104 D HN 0.396 8.840 8.370 0.124 0.000 0.513 105 N N 6.003 124.796 118.700 0.156 0.000 2.270 105 N HA -0.184 nan 4.740 nan 0.000 0.181 105 N C 1.958 177.566 175.510 0.162 0.000 1.016 105 N CA 2.575 55.718 53.050 0.154 0.000 0.870 105 N CB 0.131 38.651 38.487 0.055 0.000 0.979 105 N HN -0.201 8.259 8.380 0.132 0.000 0.431 106 V N 0.162 120.153 119.914 0.129 0.000 2.343 106 V HA -0.304 nan 4.120 nan 0.000 0.247 106 V C 1.777 177.948 176.094 0.128 0.000 1.051 106 V CA 3.895 66.265 62.300 0.117 0.000 1.036 106 V CB -0.673 31.201 31.823 0.084 0.000 0.654 106 V HN -0.421 7.934 8.190 0.115 -0.096 0.451 107 L N -0.979 120.319 121.223 0.125 0.000 2.093 107 L HA -0.224 nan 4.340 nan 0.000 0.208 107 L C 1.688 178.651 176.870 0.154 0.000 1.085 107 L CA 2.918 57.826 54.840 0.113 0.000 0.755 107 L CB -0.536 41.579 42.059 0.093 0.000 0.904 107 L HN -0.705 7.837 8.230 0.121 -0.239 0.435 108 G N -2.092 106.860 108.800 0.253 0.000 2.418 108 G HA2 -0.405 nan 3.960 nan 0.000 0.217 108 G HA3 -0.405 nan 3.960 nan 0.000 0.217 108 G C 1.157 176.307 174.900 0.417 0.000 1.158 108 G CA 2.330 47.670 45.100 0.400 0.000 0.771 108 G HN -0.102 8.244 8.290 0.259 0.099 0.545 109 G N 0.970 109.983 108.800 0.356 0.000 2.402 109 G HA2 -0.361 nan 3.960 nan 0.000 0.216 109 G HA3 -0.361 nan 3.960 nan 0.000 0.216 109 G C 0.617 175.573 174.900 0.094 0.000 1.162 109 G CA 1.395 46.624 45.100 0.215 0.000 0.777 109 G HN -0.135 8.347 8.290 0.321 0.000 0.539 110 K N 2.334 122.799 120.400 0.107 0.000 2.026 110 K HA -0.292 nan 4.320 nan 0.000 0.208 110 K C 2.128 178.768 176.600 0.067 0.000 1.048 110 K CA 2.971 59.294 56.287 0.061 0.000 0.929 110 K CB -0.093 32.431 32.500 0.041 0.000 0.713 110 K HN -0.762 7.565 8.250 0.129 0.000 0.439 111 I N -1.025 119.587 120.570 0.070 0.000 2.264 111 I HA -0.503 nan 4.170 nan 0.000 0.248 111 I C 1.704 177.864 176.117 0.071 0.000 1.111 111 I CA 3.461 64.800 61.300 0.064 0.000 1.382 111 I CB -0.262 37.758 38.000 0.034 0.000 1.060 111 I HN -0.159 8.101 8.210 0.082 0.000 0.418 112 A N -0.939 121.892 122.820 0.017 0.000 1.877 112 A HA -0.267 nan 4.320 nan 0.000 0.216 112 A C 2.112 179.741 177.584 0.075 0.000 1.186 112 A CA 3.371 55.385 52.037 -0.039 0.000 0.620 112 A CB -0.956 17.786 19.000 -0.430 0.000 0.822 112 A HN -0.173 7.903 8.150 0.018 0.084 0.443 113 G N -2.541 106.330 108.800 0.120 0.000 2.422 113 G HA2 -0.376 nan 3.960 nan 0.000 0.218 113 G HA3 -0.376 nan 3.960 nan 0.000 0.218 113 G C 1.155 176.217 174.900 0.270 0.000 1.146 113 G CA 1.998 47.279 45.100 0.302 0.000 0.769 113 G HN 0.143 8.461 8.290 0.047 0.000 0.547 114 D N 2.525 123.034 120.400 0.182 0.000 2.144 114 D HA -0.203 nan 4.640 nan 0.000 0.200 114 D C 1.878 178.230 176.300 0.087 0.000 0.978 114 D CA 3.258 57.341 54.000 0.138 0.000 0.833 114 D CB -0.222 40.679 40.800 0.168 0.000 0.961 114 D HN 0.139 8.401 8.370 0.152 0.199 0.470 115 Y N 0.979 121.300 120.300 0.034 0.000 2.242 115 Y HA -0.336 nan 4.550 nan 0.000 0.291 115 Y C 1.679 177.597 175.900 0.030 0.000 1.137 115 Y CA 3.383 61.497 58.100 0.022 0.000 1.181 115 Y CB 0.092 38.566 38.460 0.024 0.000 0.989 115 Y HN -0.546 7.897 8.280 0.271 0.000 0.527 116 I N -1.086 119.545 120.570 0.101 0.000 2.179 116 I HA -0.689 nan 4.170 nan 0.000 0.242 116 I C 1.460 177.557 176.117 -0.032 0.000 1.088 116 I CA 3.819 65.128 61.300 0.015 0.000 1.357 116 I CB -0.250 37.802 38.000 0.087 0.000 1.051 116 I HN -0.523 7.818 8.210 0.236 0.010 0.409 117 A N -1.948 120.930 122.820 0.096 0.000 1.978 117 A HA -0.295 nan 4.320 nan 0.000 0.220 117 A C 1.346 178.832 177.584 -0.164 0.000 1.170 117 A CA 2.989 55.002 52.037 -0.040 0.000 0.636 117 A CB -0.938 17.589 19.000 -0.788 0.000 0.810 117 A HN -0.372 7.877 8.150 0.167 0.000 0.448 118 K N -3.920 116.355 120.400 -0.209 0.000 2.217 118 K HA -0.208 nan 4.320 nan 0.000 0.202 118 K C 1.094 177.557 176.600 -0.229 0.000 1.051 118 K CA 2.545 58.710 56.287 -0.204 0.000 0.952 118 K CB 0.248 32.624 32.500 -0.207 0.000 0.736 118 K HN -0.495 7.511 8.250 -0.206 0.120 0.453 119 K N -2.251 117.970 120.400 -0.298 0.000 2.214 119 K HA -0.002 nan 4.320 nan 0.000 0.210 119 K C 1.763 178.278 176.600 -0.141 0.000 1.036 119 K CA 0.827 56.965 56.287 -0.248 0.000 0.958 119 K CB 0.388 32.679 32.500 -0.348 0.000 0.973 119 K HN -0.619 7.296 8.250 -0.330 0.137 0.466 120 A N -1.818 120.925 122.820 -0.129 0.000 2.121 120 A HA -0.076 nan 4.320 nan 0.000 0.218 120 A C -0.196 177.356 177.584 -0.054 0.000 1.154 120 A CA 0.689 52.672 52.037 -0.091 0.000 0.679 120 A CB 0.177 19.102 19.000 -0.124 0.000 0.795 120 A HN 0.082 8.137 8.150 -0.157 0.000 0.458 121 G N -2.121 106.657 108.800 -0.037 0.000 2.699 121 G HA2 -0.241 nan 3.960 nan 0.000 0.686 121 G HA3 -0.241 nan 3.960 nan 0.000 0.686 121 G C -1.176 173.790 174.900 0.110 0.000 1.301 121 G CA -0.788 44.316 45.100 0.008 0.000 0.816 121 G HN -0.967 7.161 8.290 -0.066 0.123 0.595 122 E N 1.826 122.088 120.200 0.104 0.000 2.422 122 E HA -0.197 nan 4.350 nan 0.000 0.260 122 E C 0.944 177.667 176.600 0.206 0.000 1.108 122 E CA 0.992 57.496 56.400 0.173 0.000 0.943 122 E CB 0.051 29.804 29.700 0.088 0.000 0.961 122 E HN 0.259 8.649 8.360 0.050 0.000 0.443 123 G N 1.989 110.961 108.800 0.286 0.000 2.180 123 G HA2 -0.376 nan 3.960 nan 0.000 0.263 123 G HA3 -0.376 nan 3.960 nan 0.000 0.263 123 G C -0.393 174.621 174.900 0.189 0.000 0.989 123 G CA 0.437 45.672 45.100 0.225 0.000 0.692 123 G HN 0.425 8.897 8.290 0.302 0.000 0.526 124 A N -0.045 122.885 122.820 0.183 0.000 2.466 124 A HA -0.093 nan 4.320 nan 0.000 0.238 124 A C -0.976 176.535 177.584 -0.122 0.000 1.074 124 A CA 0.105 52.099 52.037 -0.072 0.000 0.774 124 A CB 0.953 19.781 19.000 -0.286 0.000 1.015 124 A HN -0.572 7.747 8.150 0.381 0.060 0.498 125 K N 1.095 121.439 120.400 -0.094 0.000 2.262 125 K HA 0.556 nan 4.320 nan 0.000 0.282 125 K C -1.220 175.322 176.600 -0.097 0.000 1.066 125 K CA -0.301 55.951 56.287 -0.059 0.000 0.901 125 K CB 0.422 32.914 32.500 -0.013 0.000 1.089 125 K HN -0.038 8.486 8.250 -0.077 -0.319 0.476 126 V N -0.557 119.310 119.914 -0.079 0.000 3.046 126 V HA 0.974 nan 4.120 nan 0.000 0.316 126 V C -1.847 174.248 176.094 0.003 0.000 1.104 126 V CA -3.300 58.975 62.300 -0.042 0.000 1.006 126 V CB 3.517 35.339 31.823 -0.001 0.000 1.058 126 V HN 0.376 8.543 8.190 -0.040 0.000 0.440 127 I N 0.312 120.882 120.570 -0.001 0.000 2.545 127 I HA 0.580 nan 4.170 nan 0.000 0.292 127 I C -2.237 173.859 176.117 -0.034 0.000 1.040 127 I CA -0.831 60.449 61.300 -0.033 0.000 1.068 127 I CB 3.797 41.757 38.000 -0.067 0.000 1.251 127 I HN 0.239 8.449 8.210 -0.000 0.000 0.424 128 E N 6.207 126.376 120.200 -0.051 0.000 2.145 128 E HA 0.594 nan 4.350 nan 0.000 0.270 128 E C -1.701 174.802 176.600 -0.161 0.000 0.906 128 E CA -2.064 54.250 56.400 -0.142 0.000 0.761 128 E CB 2.971 32.598 29.700 -0.121 0.000 1.116 128 E HN 0.391 8.733 8.360 -0.029 0.000 0.408 129 L N 7.023 128.107 121.223 -0.232 0.000 2.255 129 L HA 0.304 nan 4.340 nan 0.000 0.289 129 L C -1.252 175.441 176.870 -0.296 0.000 1.046 129 L CA -1.057 53.652 54.840 -0.218 0.000 0.816 129 L CB -0.161 41.784 42.059 -0.190 0.000 1.197 129 L HN 0.662 8.720 8.230 -0.286 0.000 0.427 130 Q N 3.055 122.700 119.800 -0.258 0.000 2.260 130 Q HA 0.415 nan 4.340 nan 0.000 0.238 130 Q C 0.382 176.097 176.000 -0.474 0.000 0.948 130 Q CA -1.071 54.543 55.803 -0.314 0.000 0.895 130 Q CB 1.782 30.390 28.738 -0.218 0.000 1.218 130 Q HN 0.574 8.602 8.270 -0.202 0.121 0.470 131 G N -0.157 108.188 108.800 -0.758 0.000 2.508 131 G HA2 0.077 nan 3.960 nan 0.000 0.278 131 G HA3 0.077 nan 3.960 nan 0.000 0.278 131 G C -0.623 173.685 174.900 -0.987 0.000 1.389 131 G CA -1.543 42.563 45.100 -1.656 0.000 1.050 131 G HN 0.019 8.311 8.290 -0.589 -0.355 0.522 132 I N 0.258 120.247 120.570 -0.969 0.000 2.664 132 I HA -0.286 nan 4.170 nan 0.000 0.284 132 I C 0.915 176.906 176.117 -0.210 0.000 1.154 132 I CA 0.661 61.769 61.300 -0.320 0.000 1.402 132 I CB -0.391 37.582 38.000 -0.045 0.000 1.395 132 I HN 0.084 7.296 8.210 -1.665 0.000 0.545 133 A N 9.417 132.144 122.820 -0.155 0.000 1.884 133 A HA -0.313 nan 4.320 nan 0.000 0.219 133 A C 0.840 178.390 177.584 -0.056 0.000 1.197 133 A CA 2.932 54.907 52.037 -0.103 0.000 0.637 133 A CB -0.443 18.511 19.000 -0.076 0.000 0.827 133 A HN 0.827 8.888 8.150 -0.149 0.000 0.450 134 G N -3.882 104.898 108.800 -0.034 0.000 3.210 134 G HA2 -0.017 nan 3.960 nan 0.000 0.220 134 G HA3 -0.017 nan 3.960 nan 0.000 0.220 134 G C -1.102 173.803 174.900 0.009 0.000 1.200 134 G CA -0.781 44.313 45.100 -0.011 0.000 0.834 134 G HN 0.224 8.491 8.290 -0.037 0.000 0.524 135 T N -2.640 111.929 114.554 0.025 0.000 2.902 135 T HA 0.521 nan 4.350 nan 0.000 0.283 135 T C 0.932 175.668 174.700 0.060 0.000 1.009 135 T CA -2.467 59.673 62.100 0.067 0.000 1.051 135 T CB 2.324 71.284 68.868 0.153 0.000 0.999 135 T HN -0.541 7.616 8.240 0.005 0.087 0.474 136 S N 4.825 120.561 115.700 0.060 0.000 2.402 136 S HA -0.360 nan 4.470 nan 0.000 0.229 136 S C 1.344 175.985 174.600 0.067 0.000 1.021 136 S CA 3.403 61.633 58.200 0.050 0.000 0.974 136 S CB -0.689 62.533 63.200 0.036 0.000 0.800 136 S HN 0.140 8.486 8.310 0.060 0.000 0.484 137 A N 1.740 124.616 122.820 0.094 0.000 1.865 137 A HA -0.294 nan 4.320 nan 0.000 0.217 137 A C 1.609 179.240 177.584 0.078 0.000 1.191 137 A CA 2.712 54.792 52.037 0.072 0.000 0.623 137 A CB -1.124 17.910 19.000 0.057 0.000 0.826 137 A HN 0.115 8.317 8.150 0.113 0.015 0.444 138 A N -1.973 120.927 122.820 0.134 0.000 1.877 138 A HA -0.338 nan 4.320 nan 0.000 0.216 138 A C 1.897 179.480 177.584 -0.001 0.000 1.186 138 A CA 3.002 55.044 52.037 0.007 0.000 0.620 138 A CB -0.935 17.963 19.000 -0.169 0.000 0.822 138 A HN -0.651 7.612 8.150 0.190 0.000 0.443 139 R N -1.433 119.075 120.500 0.013 0.000 2.083 139 R HA -0.402 nan 4.340 nan 0.000 0.237 139 R C 2.314 178.643 176.300 0.047 0.000 1.137 139 R CA 3.610 59.724 56.100 0.023 0.000 0.951 139 R CB -0.036 30.276 30.300 0.020 0.000 0.851 139 R HN -0.402 7.881 8.270 0.020 0.000 0.434 140 E N -1.645 118.587 120.200 0.053 0.000 2.107 140 E HA -0.276 nan 4.350 nan 0.000 0.191 140 E C 2.671 179.329 176.600 0.097 0.000 0.982 140 E CA 2.959 59.400 56.400 0.069 0.000 0.809 140 E CB -0.316 29.424 29.700 0.068 0.000 0.756 140 E HN 0.045 8.433 8.360 0.047 0.000 0.459 141 R N -0.538 120.013 120.500 0.086 0.000 2.092 141 R HA -0.274 nan 4.340 nan 0.000 0.231 141 R C 2.707 179.167 176.300 0.266 0.000 1.119 141 R CA 3.340 59.538 56.100 0.163 0.000 0.970 141 R CB -0.166 30.178 30.300 0.073 0.000 0.864 141 R HN -0.052 8.245 8.270 0.046 0.000 0.440 142 G N -1.435 107.480 108.800 0.192 0.000 2.418 142 G HA2 -0.291 nan 3.960 nan 0.000 0.217 142 G HA3 -0.291 nan 3.960 nan 0.000 0.217 142 G C 1.078 176.114 174.900 0.226 0.000 1.158 142 G CA 1.793 47.030 45.100 0.228 0.000 0.771 142 G HN 0.094 8.454 8.290 0.116 0.000 0.545 143 E N 2.192 122.480 120.200 0.147 0.000 2.077 143 E HA -0.391 nan 4.350 nan 0.000 0.193 143 E C 2.832 179.498 176.600 0.110 0.000 0.989 143 E CA 2.416 58.880 56.400 0.107 0.000 0.800 143 E CB -0.110 29.634 29.700 0.074 0.000 0.746 143 E HN -0.461 7.899 8.360 0.123 0.074 0.452 144 G N -1.568 107.315 108.800 0.138 0.000 2.422 144 G HA2 -0.249 nan 3.960 nan 0.000 0.218 144 G HA3 -0.249 nan 3.960 nan 0.000 0.218 144 G C 0.992 175.973 174.900 0.135 0.000 1.146 144 G CA 1.729 46.903 45.100 0.123 0.000 0.769 144 G HN -0.070 8.310 8.290 0.151 0.000 0.547 145 F N 2.531 122.509 119.950 0.047 0.000 2.206 145 F HA -0.151 nan 4.527 nan 0.000 0.298 145 F C 1.247 177.082 175.800 0.059 0.000 1.090 145 F CA 2.428 60.444 58.000 0.027 0.000 1.323 145 F CB 0.481 39.540 39.000 0.099 0.000 1.028 145 F HN -0.030 8.393 8.300 0.355 0.090 0.492 146 Q N -2.934 116.912 119.800 0.078 0.000 2.364 146 Q HA -0.317 nan 4.340 nan 0.000 0.209 146 Q C 2.761 178.693 176.000 -0.114 0.000 0.977 146 Q CA 2.611 58.396 55.803 -0.029 0.000 0.885 146 Q CB -0.908 27.858 28.738 0.046 0.000 0.941 146 Q HN 0.284 8.487 8.270 0.200 0.187 0.464 147 Q N -1.080 118.658 119.800 -0.104 0.000 2.137 147 Q HA -0.190 nan 4.340 nan 0.000 0.198 147 Q C 1.826 177.683 176.000 -0.238 0.000 0.960 147 Q CA 2.848 58.570 55.803 -0.134 0.000 0.847 147 Q CB -0.373 28.317 28.738 -0.080 0.000 0.915 147 Q HN -0.604 7.476 8.270 -0.049 0.160 0.448 148 A N -0.017 122.641 122.820 -0.269 0.000 1.969 148 A HA -0.135 nan 4.320 nan 0.000 0.218 148 A C 2.119 179.369 177.584 -0.557 0.000 1.169 148 A CA 2.721 54.559 52.037 -0.332 0.000 0.635 148 A CB -0.942 17.960 19.000 -0.163 0.000 0.810 148 A HN -0.562 7.453 8.150 -0.225 0.000 0.445 149 V N -0.688 118.918 119.914 -0.514 0.000 2.233 149 V HA -0.505 nan 4.120 nan 0.000 0.247 149 V C 2.149 178.043 176.094 -0.333 0.000 1.050 149 V CA 4.585 66.644 62.300 -0.400 0.000 1.010 149 V CB -1.049 30.641 31.823 -0.221 0.000 0.637 149 V HN -0.225 7.654 8.190 -0.493 0.015 0.444 150 A N -1.956 120.713 122.820 -0.252 0.000 1.908 150 A HA -0.310 nan 4.320 nan 0.000 0.218 150 A C 2.302 179.729 177.584 -0.262 0.000 1.181 150 A CA 3.116 55.035 52.037 -0.197 0.000 0.627 150 A CB -0.832 18.079 19.000 -0.149 0.000 0.818 150 A HN -0.522 7.489 8.150 -0.232 0.000 0.445 151 A N -2.335 120.256 122.820 -0.381 0.000 1.969 151 A HA -0.196 nan 4.320 nan 0.000 0.218 151 A C 1.111 178.345 177.584 -0.583 0.000 1.169 151 A CA 2.541 54.284 52.037 -0.491 0.000 0.635 151 A CB 0.037 18.655 19.000 -0.636 0.000 0.810 151 A HN -0.286 7.630 8.150 -0.390 0.000 0.445 152 H N -5.607 113.167 119.070 -0.494 0.000 2.542 152 H HA 0.282 nan 4.556 nan 0.000 0.283 152 H C -0.657 174.415 175.328 -0.428 0.000 1.059 152 H CA -0.779 54.920 56.048 -0.582 0.000 1.162 152 H CB 0.819 29.912 29.762 -1.115 0.000 1.539 152 H HN -0.325 7.440 8.280 -0.659 0.120 0.543 153 K N -3.488 116.786 120.400 -0.211 0.000 3.071 153 K HA -0.381 nan 4.320 nan 0.000 0.262 153 K C -0.692 175.968 176.600 0.100 0.000 0.977 153 K CA 1.038 57.293 56.287 -0.053 0.000 0.721 153 K CB -2.688 29.805 32.500 -0.012 0.000 1.293 153 K HN -0.247 7.654 8.250 -0.270 0.187 0.475 154 F N -1.198 118.746 119.950 -0.009 0.000 2.506 154 F HA -0.076 nan 4.527 nan 0.000 0.351 154 F C 0.633 176.434 175.800 0.002 0.000 1.136 154 F CA -0.727 57.268 58.000 -0.007 0.000 1.298 154 F CB 0.312 39.287 39.000 -0.041 0.000 1.145 154 F HN -0.390 7.818 8.300 -0.132 0.013 0.593 155 N N 3.628 122.452 118.700 0.206 0.000 2.485 155 N HA 0.101 nan 4.740 nan 0.000 0.243 155 N C -1.454 174.110 175.510 0.090 0.000 0.987 155 N CA -0.416 52.703 53.050 0.115 0.000 0.940 155 N CB 1.338 39.871 38.487 0.077 0.000 1.122 155 N HN 0.220 8.712 8.380 0.187 0.000 0.509 156 V N 6.706 126.681 119.914 0.102 0.000 2.387 156 V HA 0.120 nan 4.120 nan 0.000 0.260 156 V C 0.629 176.734 176.094 0.019 0.000 1.054 156 V CA 0.270 62.625 62.300 0.091 0.000 0.967 156 V CB -1.045 30.864 31.823 0.144 0.000 1.036 156 V HN 0.588 8.842 8.190 0.106 0.000 0.481 157 L N 7.425 128.620 121.223 -0.045 0.000 2.093 157 L HA -0.118 nan 4.340 nan 0.000 0.208 157 L C 0.067 176.749 176.870 -0.314 0.000 1.085 157 L CA 2.044 56.788 54.840 -0.159 0.000 0.755 157 L CB 0.363 42.288 42.059 -0.223 0.000 0.904 157 L HN 0.658 8.868 8.230 -0.033 0.000 0.435 158 A N -5.502 117.175 122.820 -0.238 0.000 2.594 158 A HA 0.126 nan 4.320 nan 0.000 0.296 158 A C -2.377 175.161 177.584 -0.078 0.000 1.056 158 A CA -0.069 51.853 52.037 -0.192 0.000 0.693 158 A CB 2.657 21.457 19.000 -0.332 0.000 1.278 158 A HN -0.726 7.318 8.150 -0.149 0.016 0.408 159 S N 0.523 116.200 115.700 -0.037 0.000 2.672 159 S HA 0.760 nan 4.470 nan 0.000 0.291 159 S C -1.729 172.851 174.600 -0.034 0.000 1.145 159 S CA -0.424 57.765 58.200 -0.018 0.000 1.013 159 S CB 1.035 64.257 63.200 0.035 0.000 1.017 159 S HN -0.033 8.258 8.310 -0.033 0.000 0.487 160 Q N 6.846 126.610 119.800 -0.061 0.000 2.391 160 Q HA 0.519 nan 4.340 nan 0.000 0.279 160 Q C -2.722 173.217 176.000 -0.101 0.000 1.028 160 Q CA -2.429 53.335 55.803 -0.065 0.000 0.836 160 Q CB 3.522 32.231 28.738 -0.047 0.000 1.414 160 Q HN 0.501 8.724 8.270 -0.078 0.000 0.397 161 P HA 0.165 nan 4.420 nan 0.000 0.275 161 P C -1.785 175.433 177.300 -0.138 0.000 1.227 161 P CA 0.266 63.273 63.100 -0.156 0.000 0.781 161 P CB 0.394 32.006 31.700 -0.146 0.000 0.906 162 A N 2.838 125.555 122.820 -0.172 0.000 2.603 162 A HA 0.135 nan 4.320 nan 0.000 0.277 162 A C -1.173 176.339 177.584 -0.120 0.000 1.158 162 A CA -0.823 51.142 52.037 -0.120 0.000 0.962 162 A CB 1.313 20.252 19.000 -0.101 0.000 1.189 162 A HN 0.878 8.781 8.150 -0.237 0.105 0.552 163 D N -2.191 118.087 120.400 -0.203 0.000 2.751 163 D HA -0.331 nan 4.640 nan 0.000 0.233 163 D C -0.536 175.755 176.300 -0.015 0.000 1.149 163 D CA 1.241 55.137 54.000 -0.174 0.000 0.682 163 D CB -2.097 38.663 40.800 -0.067 0.000 1.068 163 D HN -0.264 7.886 8.370 -0.264 0.061 0.429 164 F N -8.095 111.819 119.950 -0.059 0.000 3.048 164 F HA -0.535 nan 4.527 nan 0.000 0.287 164 F C -1.067 174.720 175.800 -0.022 0.000 0.796 164 F CA 0.670 58.638 58.000 -0.055 0.000 1.111 164 F CB -1.756 37.226 39.000 -0.030 0.000 1.320 164 F HN -0.487 7.620 8.300 -0.279 0.026 0.430 165 D N -1.769 118.706 120.400 0.125 0.000 2.192 165 D HA 0.238 nan 4.640 nan 0.000 0.246 165 D C -0.050 176.277 176.300 0.045 0.000 1.042 165 D CA -1.578 52.471 54.000 0.081 0.000 0.847 165 D CB 2.445 43.277 40.800 0.054 0.000 1.186 165 D HN -0.779 7.581 8.370 0.067 0.051 0.461 166 R N 5.659 126.185 120.500 0.042 0.000 2.075 166 R HA -0.238 nan 4.340 nan 0.000 0.232 166 R C 1.814 178.123 176.300 0.015 0.000 1.126 166 R CA 3.385 59.500 56.100 0.025 0.000 0.963 166 R CB 0.158 30.474 30.300 0.027 0.000 0.858 166 R HN 0.580 8.881 8.270 0.051 0.000 0.435 167 I N -1.094 119.485 120.570 0.016 0.000 2.353 167 I HA -0.339 nan 4.170 nan 0.000 0.248 167 I C 1.941 178.059 176.117 0.003 0.000 1.119 167 I CA 1.917 63.223 61.300 0.009 0.000 1.417 167 I CB -0.965 37.042 38.000 0.011 0.000 1.078 167 I HN -0.481 7.863 8.210 0.022 -0.120 0.421 168 K N 0.067 120.467 120.400 0.001 0.000 2.097 168 K HA -0.290 nan 4.320 nan 0.000 0.205 168 K C 2.578 179.167 176.600 -0.018 0.000 1.050 168 K CA 3.804 60.085 56.287 -0.010 0.000 0.938 168 K CB -0.355 32.136 32.500 -0.015 0.000 0.718 168 K HN 0.238 8.838 8.250 0.008 -0.346 0.442 169 G N -1.544 107.245 108.800 -0.017 0.000 2.432 169 G HA2 -0.207 nan 3.960 nan 0.000 0.219 169 G HA3 -0.207 nan 3.960 nan 0.000 0.219 169 G C 1.237 176.125 174.900 -0.020 0.000 1.135 169 G CA 1.872 46.955 45.100 -0.028 0.000 0.767 169 G HN 0.023 8.308 8.290 -0.007 0.000 0.550 170 L N 1.157 122.374 121.223 -0.010 0.000 2.072 170 L HA -0.143 nan 4.340 nan 0.000 0.205 170 L C 1.325 178.192 176.870 -0.005 0.000 1.079 170 L CA 2.614 57.451 54.840 -0.005 0.000 0.752 170 L CB -0.259 41.800 42.059 -0.000 0.000 0.906 170 L HN -0.538 7.562 8.230 -0.006 0.127 0.436 171 N N -0.157 118.540 118.700 -0.006 0.000 2.188 171 N HA -0.270 nan 4.740 nan 0.000 0.184 171 N C 2.552 178.059 175.510 -0.005 0.000 1.018 171 N CA 3.538 56.586 53.050 -0.004 0.000 0.858 171 N CB 0.008 38.493 38.487 -0.005 0.000 0.989 171 N HN -0.366 8.010 8.380 -0.006 0.000 0.426 172 V N 1.039 120.945 119.914 -0.013 0.000 2.358 172 V HA -0.342 nan 4.120 nan 0.000 0.246 172 V C 1.883 177.973 176.094 -0.007 0.000 1.047 172 V CA 4.481 66.772 62.300 -0.014 0.000 1.035 172 V CB -0.583 31.221 31.823 -0.032 0.000 0.658 172 V HN 0.361 8.541 8.190 -0.017 0.000 0.452 173 M N -0.525 119.068 119.600 -0.011 0.000 2.132 173 M HA -0.400 nan 4.480 nan 0.000 0.263 173 M C 1.647 177.953 176.300 0.010 0.000 1.065 173 M CA 2.587 57.885 55.300 -0.004 0.000 1.122 173 M CB -0.563 32.031 32.600 -0.010 0.000 1.365 173 M HN -0.537 7.744 8.290 -0.016 0.000 0.411 174 Q N -0.419 119.385 119.800 0.006 0.000 2.014 174 Q HA -0.462 nan 4.340 nan 0.000 0.207 174 Q C 2.384 178.393 176.000 0.015 0.000 0.993 174 Q CA 4.101 59.910 55.803 0.009 0.000 0.850 174 Q CB -0.399 28.342 28.738 0.005 0.000 0.916 174 Q HN 0.110 8.381 8.270 0.001 0.000 0.417 175 N N -0.930 117.780 118.700 0.015 0.000 2.166 175 N HA -0.266 nan 4.740 nan 0.000 0.186 175 N C 2.830 178.367 175.510 0.045 0.000 1.019 175 N CA 3.021 56.083 53.050 0.021 0.000 0.856 175 N CB -0.081 38.416 38.487 0.016 0.000 0.993 175 N HN -0.221 8.165 8.380 0.010 0.000 0.426 176 L N -0.265 120.996 121.223 0.064 0.000 2.179 176 L HA -0.212 nan 4.340 nan 0.000 0.208 176 L C 1.656 178.621 176.870 0.159 0.000 1.096 176 L CA 2.525 57.452 54.840 0.145 0.000 0.779 176 L CB -0.263 41.855 42.059 0.098 0.000 0.922 176 L HN -0.145 8.005 8.230 0.042 0.105 0.443 177 L N -1.707 119.564 121.223 0.079 0.000 2.046 177 L HA -0.405 nan 4.340 nan 0.000 0.208 177 L C 1.593 178.486 176.870 0.038 0.000 1.077 177 L CA 3.067 57.944 54.840 0.061 0.000 0.747 177 L CB -0.296 41.783 42.059 0.033 0.000 0.896 177 L HN 0.152 8.415 8.230 0.055 0.000 0.432 178 T N -6.520 108.045 114.554 0.018 0.000 2.788 178 T HA -0.185 nan 4.350 nan 0.000 0.268 178 T C 0.892 175.561 174.700 -0.051 0.000 1.044 178 T CA 2.333 64.427 62.100 -0.011 0.000 1.139 178 T CB 0.024 68.885 68.868 -0.012 0.000 0.867 178 T HN -0.586 7.668 8.240 0.025 0.000 0.454 179 A N 1.121 123.889 122.820 -0.086 0.000 2.081 179 A HA -0.041 nan 4.320 nan 0.000 0.214 179 A C 0.261 177.558 177.584 -0.479 0.000 1.158 179 A CA 1.212 53.080 52.037 -0.283 0.000 0.724 179 A CB 1.157 19.952 19.000 -0.343 0.000 0.826 179 A HN -0.275 7.762 8.150 -0.022 0.100 0.463 180 H N -3.181 115.891 119.070 0.002 0.000 2.379 180 H HA 0.310 nan 4.556 nan 0.000 0.229 180 H C -2.009 173.320 175.328 0.001 0.000 1.423 180 H CA -2.828 53.222 56.048 0.003 0.000 1.375 180 H CB -0.121 29.645 29.762 0.006 0.000 1.592 180 H HN -0.176 8.020 8.280 0.038 0.107 0.507 181 P HA -0.108 nan 4.420 nan 0.000 0.230 181 P C -0.540 176.785 177.300 0.042 0.000 1.158 181 P CA 1.568 64.693 63.100 0.041 0.000 0.769 181 P CB 0.165 31.874 31.700 0.015 0.000 0.807 182 D N -3.897 116.536 120.400 0.055 0.000 2.328 182 D HA -0.113 nan 4.640 nan 0.000 0.226 182 D C 0.127 176.447 176.300 0.034 0.000 1.066 182 D CA -0.925 53.099 54.000 0.040 0.000 0.861 182 D CB -0.913 39.912 40.800 0.042 0.000 0.912 182 D HN -0.093 8.257 8.370 0.076 0.066 0.521 183 V N 0.390 120.328 119.914 0.040 0.000 2.599 183 V HA -0.153 nan 4.120 nan 0.000 0.300 183 V C -0.440 175.652 176.094 -0.003 0.000 1.034 183 V CA 0.619 62.928 62.300 0.015 0.000 1.115 183 V CB 0.522 32.355 31.823 0.016 0.000 0.934 183 V HN -0.780 7.362 8.190 0.058 0.083 0.485 184 Q N 7.467 127.251 119.800 -0.026 0.000 2.390 184 Q HA 0.198 nan 4.340 nan 0.000 0.216 184 Q C -0.514 175.461 176.000 -0.043 0.000 0.916 184 Q CA 1.514 57.295 55.803 -0.037 0.000 0.911 184 Q CB 2.096 30.800 28.738 -0.057 0.000 1.035 184 Q HN 0.577 8.824 8.270 -0.037 0.000 0.541 185 A N -3.284 119.501 122.820 -0.058 0.000 2.539 185 A HA 0.789 nan 4.320 nan 0.000 0.296 185 A C -2.645 174.934 177.584 -0.009 0.000 1.073 185 A CA -0.952 51.063 52.037 -0.038 0.000 0.700 185 A CB 3.400 22.353 19.000 -0.079 0.000 1.296 185 A HN -0.469 7.638 8.150 -0.072 0.000 0.405 186 V N 0.099 120.029 119.914 0.027 0.000 2.540 186 V HA 0.741 nan 4.120 nan 0.000 0.302 186 V C -2.125 174.023 176.094 0.089 0.000 1.035 186 V CA -1.162 61.154 62.300 0.027 0.000 0.873 186 V CB 3.035 34.857 31.823 -0.002 0.000 0.992 186 V HN 0.854 8.962 8.190 0.039 0.106 0.428 187 F N 8.966 128.823 119.950 -0.154 0.000 2.385 187 F HA 0.678 nan 4.527 nan 0.000 0.360 187 F C -2.561 173.124 175.800 -0.192 0.000 1.122 187 F CA -3.380 54.489 58.000 -0.219 0.000 1.090 187 F CB 2.275 40.906 39.000 -0.616 0.000 1.150 187 F HN 0.407 8.725 8.300 0.029 0.000 0.472 188 A N 7.551 130.067 122.820 -0.506 0.000 2.271 188 A HA 0.457 nan 4.320 nan 0.000 0.317 188 A C -1.165 175.977 177.584 -0.737 0.000 1.245 188 A CA -1.591 50.138 52.037 -0.514 0.000 0.857 188 A CB 1.036 19.916 19.000 -0.199 0.000 1.175 188 A HN 0.707 8.747 8.150 -0.184 0.000 0.512 189 Q N 1.887 121.249 119.800 -0.731 0.000 2.508 189 Q HA -0.308 nan 4.340 nan 0.000 0.214 189 Q C -1.098 174.831 176.000 -0.119 0.000 0.979 189 Q CA 2.526 58.011 55.803 -0.530 0.000 0.911 189 Q CB 0.558 29.088 28.738 -0.347 0.000 0.969 189 Q HN 0.012 7.917 8.270 -0.609 0.000 0.504 190 N N -5.755 112.931 118.700 -0.023 0.000 2.825 190 N HA 0.180 nan 4.740 nan 0.000 0.253 190 N C -0.578 174.940 175.510 0.014 0.000 1.426 190 N CA -1.089 51.965 53.050 0.006 0.000 0.851 190 N CB 2.260 40.682 38.487 -0.108 0.000 1.470 190 N HN -0.896 7.401 8.380 -0.073 0.039 0.517 191 D N 0.105 120.513 120.400 0.013 0.000 2.178 191 D HA -0.228 nan 4.640 nan 0.000 0.202 191 D C 1.366 177.674 176.300 0.013 0.000 0.974 191 D CA 3.484 57.494 54.000 0.017 0.000 0.841 191 D CB -0.216 40.596 40.800 0.019 0.000 0.953 191 D HN 0.218 8.584 8.370 -0.008 0.000 0.478 192 E N -0.170 120.040 120.200 0.015 0.000 2.031 192 E HA -0.276 nan 4.350 nan 0.000 0.193 192 E C 2.396 179.008 176.600 0.021 0.000 0.994 192 E CA 2.898 59.314 56.400 0.027 0.000 0.800 192 E CB -0.588 29.140 29.700 0.047 0.000 0.752 192 E HN 0.022 8.366 8.360 0.005 0.020 0.447 193 M N -1.260 118.353 119.600 0.021 0.000 2.175 193 M HA -0.312 nan 4.480 nan 0.000 0.264 193 M C 2.117 178.402 176.300 -0.025 0.000 1.063 193 M CA 3.770 59.065 55.300 -0.008 0.000 1.119 193 M CB -0.094 32.486 32.600 -0.034 0.000 1.377 193 M HN -0.069 8.582 8.290 0.041 -0.336 0.415 194 A N 0.071 122.877 122.820 -0.023 0.000 1.933 194 A HA -0.234 nan 4.320 nan 0.000 0.218 194 A C 2.106 179.688 177.584 -0.003 0.000 1.175 194 A CA 3.095 55.121 52.037 -0.018 0.000 0.628 194 A CB -0.980 18.018 19.000 -0.003 0.000 0.814 194 A HN -0.226 7.830 8.150 -0.016 0.084 0.444 195 L N -3.061 118.164 121.223 0.003 0.000 2.156 195 L HA -0.313 nan 4.340 nan 0.000 0.208 195 L C 2.379 179.252 176.870 0.005 0.000 1.095 195 L CA 2.262 57.107 54.840 0.007 0.000 0.770 195 L CB -0.369 41.697 42.059 0.011 0.000 0.914 195 L HN 0.264 8.298 8.230 0.005 0.199 0.439 196 G N -1.495 107.306 108.800 0.002 0.000 2.418 196 G HA2 -0.385 nan 3.960 nan 0.000 0.217 196 G HA3 -0.385 nan 3.960 nan 0.000 0.217 196 G C 0.576 175.474 174.900 -0.003 0.000 1.158 196 G CA 2.000 47.100 45.100 0.000 0.000 0.771 196 G HN -0.013 8.203 8.290 0.003 0.076 0.545 197 A N 1.988 124.803 122.820 -0.009 0.000 1.908 197 A HA -0.250 nan 4.320 nan 0.000 0.218 197 A C 2.022 179.605 177.584 -0.001 0.000 1.181 197 A CA 2.809 54.840 52.037 -0.010 0.000 0.627 197 A CB -0.860 18.128 19.000 -0.019 0.000 0.818 197 A HN -0.021 8.121 8.150 -0.013 0.000 0.445 198 L N -2.049 119.176 121.223 0.002 0.000 2.012 198 L HA -0.439 nan 4.340 nan 0.000 0.210 198 L C 2.286 179.160 176.870 0.006 0.000 1.073 198 L CA 2.846 57.690 54.840 0.007 0.000 0.748 198 L CB -0.379 41.686 42.059 0.010 0.000 0.891 198 L HN -0.345 7.885 8.230 0.001 0.000 0.431 199 R N -1.300 119.203 120.500 0.005 0.000 2.120 199 R HA -0.313 nan 4.340 nan 0.000 0.234 199 R C 1.876 178.179 176.300 0.005 0.000 1.123 199 R CA 2.124 58.227 56.100 0.005 0.000 0.975 199 R CB -1.067 29.236 30.300 0.005 0.000 0.866 199 R HN -0.451 7.821 8.270 0.005 0.000 0.446 200 A N -0.302 122.520 122.820 0.004 0.000 1.897 200 A HA -0.135 nan 4.320 nan 0.000 0.215 200 A C 2.429 180.016 177.584 0.006 0.000 1.181 200 A CA 2.935 54.974 52.037 0.004 0.000 0.620 200 A CB -0.803 18.198 19.000 0.003 0.000 0.821 200 A HN -0.389 7.639 8.150 0.002 0.124 0.443 201 L N -2.693 118.533 121.223 0.006 0.000 2.201 201 L HA -0.445 nan 4.340 nan 0.000 0.212 201 L C 2.050 178.924 176.870 0.007 0.000 1.105 201 L CA 2.323 57.168 54.840 0.008 0.000 0.775 201 L CB -0.509 41.555 42.059 0.009 0.000 0.913 201 L HN -0.036 8.197 8.230 0.005 0.000 0.440 202 Q N -0.436 119.368 119.800 0.007 0.000 1.994 202 Q HA -0.239 nan 4.340 nan 0.000 0.198 202 Q C 2.966 178.970 176.000 0.006 0.000 0.976 202 Q CA 3.253 59.060 55.803 0.007 0.000 0.828 202 Q CB -0.435 28.307 28.738 0.006 0.000 0.894 202 Q HN -0.170 7.972 8.270 0.007 0.132 0.432 203 T N 3.050 117.607 114.554 0.005 0.000 2.849 203 T HA -0.257 nan 4.350 nan 0.000 0.270 203 T C 1.007 175.710 174.700 0.005 0.000 1.066 203 T CA 3.206 65.309 62.100 0.005 0.000 1.130 203 T CB -0.467 68.404 68.868 0.004 0.000 0.864 203 T HN -0.166 8.077 8.240 0.005 0.000 0.481 204 A N -1.100 121.723 122.820 0.006 0.000 2.308 204 A HA 0.229 nan 4.320 nan 0.000 0.217 204 A C 0.305 177.893 177.584 0.006 0.000 1.216 204 A CA -0.114 51.926 52.037 0.006 0.000 0.864 204 A CB 0.108 19.112 19.000 0.007 0.000 0.902 204 A HN -0.317 7.690 8.150 0.006 0.147 0.499 205 G N -1.271 107.532 108.800 0.006 0.000 2.175 205 G HA2 -0.437 nan 3.960 nan 0.000 0.265 205 G HA3 -0.437 nan 3.960 nan 0.000 0.265 205 G C 0.198 175.102 174.900 0.006 0.000 0.979 205 G CA 0.484 45.587 45.100 0.005 0.000 0.663 205 G HN -0.265 7.845 8.290 0.006 0.183 0.533 206 K N 2.385 122.790 120.400 0.007 0.000 2.333 206 K HA 0.156 nan 4.320 nan 0.000 0.241 206 K C -0.299 176.305 176.600 0.008 0.000 1.193 206 K CA -1.837 54.455 56.287 0.008 0.000 1.142 206 K CB -1.078 31.428 32.500 0.010 0.000 1.731 206 K HN -0.312 7.869 8.250 0.007 0.073 0.344 207 S N 1.025 116.730 115.700 0.008 0.000 2.562 207 S HA -0.111 nan 4.470 nan 0.000 0.221 207 S C 0.304 174.909 174.600 0.008 0.000 0.975 207 S CA 2.097 60.303 58.200 0.008 0.000 0.918 207 S CB -0.029 63.176 63.200 0.008 0.000 0.772 207 S HN -0.200 8.067 8.310 0.007 0.046 0.531 208 D N -1.265 119.139 120.400 0.007 0.000 2.355 208 D HA -0.072 nan 4.640 nan 0.000 0.218 208 D C -0.078 176.225 176.300 0.004 0.000 1.004 208 D CA 0.039 54.042 54.000 0.005 0.000 0.880 208 D CB -0.141 40.661 40.800 0.003 0.000 0.911 208 D HN 0.068 8.373 8.370 0.007 0.069 0.528 209 V N 0.534 120.452 119.914 0.007 0.000 2.546 209 V HA 0.065 nan 4.120 nan 0.000 0.284 209 V C -0.695 175.407 176.094 0.013 0.000 1.050 209 V CA -0.743 61.560 62.300 0.006 0.000 0.981 209 V CB 0.357 32.184 31.823 0.007 0.000 0.990 209 V HN -0.726 7.405 8.190 0.008 0.064 0.474 210 M N 8.195 127.802 119.600 0.012 0.000 2.105 210 M HA 0.330 nan 4.480 nan 0.000 0.350 210 M C -1.871 174.461 176.300 0.052 0.000 1.308 210 M CA 0.135 55.455 55.300 0.032 0.000 1.108 210 M CB 1.119 33.730 32.600 0.017 0.000 1.622 210 M HN 0.321 8.611 8.290 0.000 0.000 0.468 211 V N 7.625 127.579 119.914 0.066 0.000 2.370 211 V HA 0.634 nan 4.120 nan 0.000 0.283 211 V C -1.570 174.592 176.094 0.113 0.000 1.023 211 V CA -1.155 61.189 62.300 0.073 0.000 0.857 211 V CB 0.815 32.663 31.823 0.043 0.000 0.985 211 V HN 0.308 8.536 8.190 0.063 0.000 0.443 212 V N 7.150 127.163 119.914 0.165 0.000 2.384 212 V HA 0.658 nan 4.120 nan 0.000 0.287 212 V C -0.841 175.385 176.094 0.221 0.000 1.020 212 V CA -1.664 60.767 62.300 0.218 0.000 0.850 212 V CB 1.579 33.596 31.823 0.323 0.000 0.987 212 V HN 0.748 9.041 8.190 0.171 0.000 0.436 213 G N 5.676 114.562 108.800 0.143 0.000 2.736 213 G HA2 0.833 nan 3.960 nan 0.000 0.229 213 G HA3 0.833 nan 3.960 nan 0.000 0.229 213 G C -2.618 172.416 174.900 0.223 0.000 1.380 213 G CA -1.843 43.329 45.100 0.119 0.000 1.040 213 G HN 0.665 9.014 8.290 0.098 0.000 0.568 214 F N -2.102 117.848 119.950 -0.001 0.000 2.639 214 F HA 0.183 nan 4.527 nan 0.000 0.320 214 F C -2.723 173.031 175.800 -0.077 0.000 1.128 214 F CA -0.379 57.622 58.000 0.002 0.000 1.037 214 F CB 3.089 42.101 39.000 0.021 0.000 1.288 214 F HN -0.332 8.288 8.300 0.153 -0.228 0.463 215 D N 2.539 123.007 120.400 0.114 0.000 1.597 215 D HA -0.148 nan 4.640 nan 0.000 0.254 215 D C 0.363 176.699 176.300 0.060 0.000 0.675 215 D CA 1.171 55.238 54.000 0.112 0.000 1.101 215 D CB 0.355 41.190 40.800 0.059 0.000 1.466 215 D HN 1.081 9.238 8.370 -0.165 0.113 0.788 216 G N 1.210 110.013 108.800 0.005 0.000 2.314 216 G HA2 -0.482 nan 3.960 nan 0.000 0.292 216 G HA3 -0.482 nan 3.960 nan 0.000 0.292 216 G C 0.056 174.966 174.900 0.017 0.000 1.059 216 G CA 0.719 45.814 45.100 -0.010 0.000 0.982 216 G HN -0.317 8.090 8.290 -0.003 -0.118 0.505 217 T N -2.616 111.958 114.554 0.033 0.000 2.726 217 T HA 0.314 nan 4.350 nan 0.000 0.294 217 T C -0.495 174.210 174.700 0.008 0.000 1.013 217 T CA -1.685 60.432 62.100 0.029 0.000 0.996 217 T CB 0.053 68.945 68.868 0.040 0.000 1.016 217 T HN -0.427 8.137 8.240 0.035 -0.302 0.529 218 P HA -0.218 nan 4.420 nan 0.000 0.215 218 P C 1.649 178.950 177.300 0.001 0.000 1.157 218 P CA 3.309 66.407 63.100 -0.003 0.000 0.874 218 P CB -0.135 31.563 31.700 -0.004 0.000 0.790 219 D N -3.431 116.972 120.400 0.006 0.000 2.117 219 D HA -0.186 nan 4.640 nan 0.000 0.198 219 D C 2.424 178.728 176.300 0.006 0.000 0.982 219 D CA 3.485 57.489 54.000 0.007 0.000 0.828 219 D CB -0.655 40.152 40.800 0.012 0.000 0.967 219 D HN 0.180 8.555 8.370 0.009 0.000 0.464 220 G N -0.533 108.272 108.800 0.008 0.000 2.418 220 G HA2 -0.311 nan 3.960 nan 0.000 0.217 220 G HA3 -0.311 nan 3.960 nan 0.000 0.217 220 G C 1.040 175.938 174.900 -0.004 0.000 1.158 220 G CA 1.786 46.889 45.100 0.005 0.000 0.771 220 G HN -0.257 7.969 8.290 0.011 0.070 0.545 221 E N 1.519 121.714 120.200 -0.007 0.000 2.106 221 E HA -0.302 nan 4.350 nan 0.000 0.192 221 E C 1.820 178.414 176.600 -0.010 0.000 0.984 221 E CA 2.837 59.229 56.400 -0.015 0.000 0.806 221 E CB -0.092 29.598 29.700 -0.016 0.000 0.750 221 E HN 0.170 8.420 8.360 -0.004 0.107 0.458 222 K N -0.539 119.858 120.400 -0.005 0.000 2.057 222 K HA -0.275 nan 4.320 nan 0.000 0.206 222 K C 2.103 178.704 176.600 0.001 0.000 1.050 222 K CA 3.053 59.339 56.287 -0.002 0.000 0.935 222 K CB -0.037 32.463 32.500 0.000 0.000 0.715 222 K HN -0.277 7.971 8.250 -0.003 0.000 0.439 223 A N -1.942 120.880 122.820 0.003 0.000 1.972 223 A HA -0.192 nan 4.320 nan 0.000 0.219 223 A C 2.676 180.264 177.584 0.007 0.000 1.169 223 A CA 3.007 55.048 52.037 0.006 0.000 0.635 223 A CB -0.777 18.229 19.000 0.009 0.000 0.810 223 A HN -0.206 7.945 8.150 0.003 0.000 0.446 224 V N -0.949 118.966 119.914 0.002 0.000 2.379 224 V HA -0.377 nan 4.120 nan 0.000 0.245 224 V C 2.775 178.871 176.094 0.002 0.000 1.044 224 V CA 4.297 66.597 62.300 0.000 0.000 1.036 224 V CB -0.763 31.049 31.823 -0.018 0.000 0.664 224 V HN -0.350 7.728 8.190 -0.002 0.111 0.453 225 N N -0.147 118.553 118.700 -0.001 0.000 2.309 225 N HA -0.161 nan 4.740 nan 0.000 0.182 225 N C 1.320 176.833 175.510 0.005 0.000 1.018 225 N CA 2.553 55.603 53.050 0.000 0.000 0.876 225 N CB -0.493 37.992 38.487 -0.003 0.000 0.972 225 N HN -0.228 8.075 8.380 -0.004 0.074 0.434 226 D N -3.326 117.078 120.400 0.006 0.000 2.363 226 D HA 0.052 nan 4.640 nan 0.000 0.220 226 D C 0.848 177.154 176.300 0.011 0.000 0.994 226 D CA 0.652 54.657 54.000 0.008 0.000 0.890 226 D CB -0.085 40.719 40.800 0.007 0.000 0.906 226 D HN -0.158 8.110 8.370 0.005 0.106 0.530 227 G N -2.429 106.380 108.800 0.014 0.000 2.175 227 G HA2 -0.421 nan 3.960 nan 0.000 0.244 227 G HA3 -0.421 nan 3.960 nan 0.000 0.244 227 G C 0.584 175.498 174.900 0.022 0.000 0.982 227 G CA 0.561 45.673 45.100 0.020 0.000 0.641 227 G HN -0.498 7.616 8.290 0.013 0.183 0.527 228 K N -0.225 120.186 120.400 0.019 0.000 2.044 228 K HA -0.079 nan 4.320 nan 0.000 0.204 228 K C 0.075 176.691 176.600 0.026 0.000 1.049 228 K CA 1.587 57.886 56.287 0.020 0.000 0.945 228 K CB 0.539 33.048 32.500 0.015 0.000 0.724 228 K HN -0.356 7.843 8.250 0.016 0.060 0.440 229 L N -1.113 120.126 121.223 0.026 0.000 2.275 229 L HA -0.023 nan 4.340 nan 0.000 0.288 229 L C -0.680 176.218 176.870 0.047 0.000 1.046 229 L CA -1.279 53.581 54.840 0.034 0.000 0.805 229 L CB 1.095 43.167 42.059 0.022 0.000 1.193 229 L HN -0.555 7.563 8.230 0.021 0.125 0.426 230 A N 4.595 127.463 122.820 0.080 0.000 1.930 230 A HA -0.038 nan 4.320 nan 0.000 0.217 230 A C -1.250 176.393 177.584 0.098 0.000 1.175 230 A CA 2.191 54.309 52.037 0.136 0.000 0.627 230 A CB 0.684 19.813 19.000 0.215 0.000 0.815 230 A HN 0.263 8.463 8.150 0.083 0.000 0.443 231 A N -7.705 115.128 122.820 0.022 0.000 2.567 231 A HA 0.288 nan 4.320 nan 0.000 0.291 231 A C -2.767 174.770 177.584 -0.079 0.000 1.048 231 A CA 0.209 52.164 52.037 -0.138 0.000 0.661 231 A CB 1.795 20.495 19.000 -0.499 0.000 1.288 231 A HN -0.851 7.334 8.150 0.058 0.000 0.424 232 T N -0.768 113.709 114.554 -0.129 0.000 2.923 232 T HA 0.592 nan 4.350 nan 0.000 0.311 232 T C -2.066 172.508 174.700 -0.209 0.000 1.183 232 T CA -1.226 60.812 62.100 -0.103 0.000 1.020 232 T CB 2.451 71.283 68.868 -0.060 0.000 1.165 232 T HN -0.013 8.121 8.240 -0.177 0.000 0.482 233 I N 5.011 125.374 120.570 -0.345 0.000 2.291 233 I HA 0.464 nan 4.170 nan 0.000 0.292 233 I C -0.785 175.056 176.117 -0.460 0.000 1.064 233 I CA -3.044 57.931 61.300 -0.542 0.000 1.269 233 I CB -1.259 36.073 38.000 -1.112 0.000 1.418 233 I HN -0.107 7.910 8.210 -0.322 0.000 0.485 234 A N 9.589 132.260 122.820 -0.247 0.000 2.454 234 A HA 0.087 nan 4.320 nan 0.000 0.260 234 A C -1.445 176.090 177.584 -0.082 0.000 1.106 234 A CA -0.217 51.742 52.037 -0.129 0.000 0.780 234 A CB 0.103 19.054 19.000 -0.083 0.000 1.044 234 A HN 0.849 8.868 8.150 -0.218 0.000 0.498 235 Q N 3.596 123.408 119.800 0.020 0.000 2.240 235 Q HA 0.291 nan 4.340 nan 0.000 0.260 235 Q C -0.654 175.397 176.000 0.084 0.000 1.018 235 Q CA -0.913 54.960 55.803 0.116 0.000 0.898 235 Q CB 2.469 31.395 28.738 0.313 0.000 1.301 235 Q HN 0.039 8.209 8.270 0.045 0.127 0.469 236 L N 1.002 122.262 121.223 0.062 0.000 2.599 236 L HA 0.469 nan 4.340 nan 0.000 0.241 236 L C -0.993 175.823 176.870 -0.091 0.000 1.207 236 L CA -2.971 51.859 54.840 -0.017 0.000 0.987 236 L CB -0.522 41.526 42.059 -0.018 0.000 1.318 236 L HN 0.522 8.806 8.230 0.089 0.000 0.458 237 P HA -0.312 nan 4.420 nan 0.000 0.216 237 P C 0.777 177.879 177.300 -0.330 0.000 1.154 237 P CA 2.983 65.744 63.100 -0.565 0.000 0.865 237 P CB -0.184 30.840 31.700 -1.127 0.000 0.789 238 D N -3.860 116.404 120.400 -0.228 0.000 2.149 238 D HA -0.327 nan 4.640 nan 0.000 0.198 238 D C 1.995 178.230 176.300 -0.108 0.000 0.990 238 D CA 3.088 56.999 54.000 -0.148 0.000 0.839 238 D CB -1.297 39.437 40.800 -0.109 0.000 0.948 238 D HN 0.553 8.793 8.370 -0.217 0.000 0.460 239 Q N -0.750 118.993 119.800 -0.095 0.000 2.245 239 Q HA -0.127 nan 4.340 nan 0.000 0.201 239 Q C 2.807 178.765 176.000 -0.070 0.000 0.955 239 Q CA 2.477 58.237 55.803 -0.071 0.000 0.870 239 Q CB 0.191 28.898 28.738 -0.052 0.000 0.945 239 Q HN -0.615 7.483 8.270 -0.101 0.111 0.461 240 I N 0.567 121.092 120.570 -0.075 0.000 2.252 240 I HA -0.457 nan 4.170 nan 0.000 0.245 240 I C 1.918 178.001 176.117 -0.057 0.000 1.102 240 I CA 3.802 65.071 61.300 -0.052 0.000 1.385 240 I CB -0.337 37.647 38.000 -0.027 0.000 1.064 240 I HN -0.214 7.838 8.210 -0.098 0.100 0.414 241 G N -1.684 107.071 108.800 -0.076 0.000 2.418 241 G HA2 -0.356 nan 3.960 nan 0.000 0.217 241 G HA3 -0.356 nan 3.960 nan 0.000 0.217 241 G C 0.537 175.401 174.900 -0.061 0.000 1.158 241 G CA 2.026 47.090 45.100 -0.060 0.000 0.771 241 G HN -0.109 8.116 8.290 -0.109 0.000 0.545 242 A N 1.644 124.423 122.820 -0.068 0.000 1.873 242 A HA -0.162 nan 4.320 nan 0.000 0.215 242 A C 1.687 179.220 177.584 -0.084 0.000 1.186 242 A CA 2.825 54.823 52.037 -0.066 0.000 0.616 242 A CB -0.590 18.374 19.000 -0.061 0.000 0.823 242 A HN -0.170 7.935 8.150 -0.074 0.000 0.442 243 K N -0.690 119.650 120.400 -0.100 0.000 2.147 243 K HA -0.255 nan 4.320 nan 0.000 0.205 243 K C 2.391 178.902 176.600 -0.149 0.000 1.049 243 K CA 2.245 58.441 56.287 -0.152 0.000 0.936 243 K CB -0.360 32.044 32.500 -0.160 0.000 0.722 243 K HN 0.016 8.100 8.250 -0.088 0.113 0.446 244 G N -2.245 106.499 108.800 -0.092 0.000 2.408 244 G HA2 -0.229 nan 3.960 nan 0.000 0.217 244 G HA3 -0.229 nan 3.960 nan 0.000 0.217 244 G C 1.451 176.301 174.900 -0.084 0.000 1.150 244 G CA 2.050 47.111 45.100 -0.066 0.000 0.776 244 G HN -0.255 7.887 8.290 -0.078 0.101 0.542 245 V N 2.637 122.496 119.914 -0.091 0.000 2.379 245 V HA -0.368 nan 4.120 nan 0.000 0.245 245 V C 1.663 177.686 176.094 -0.119 0.000 1.044 245 V CA 3.475 65.704 62.300 -0.118 0.000 1.036 245 V CB -0.631 31.140 31.823 -0.087 0.000 0.664 245 V HN -0.476 7.579 8.190 -0.081 0.087 0.453 246 E N -1.115 119.027 120.200 -0.096 0.000 2.058 246 E HA -0.454 nan 4.350 nan 0.000 0.194 246 E C 2.172 178.715 176.600 -0.095 0.000 0.997 246 E CA 3.793 60.142 56.400 -0.086 0.000 0.801 246 E CB -0.028 29.605 29.700 -0.111 0.000 0.746 246 E HN 0.277 8.579 8.360 -0.096 0.000 0.450 247 T N 1.057 115.536 114.554 -0.125 0.000 2.867 247 T HA -0.195 nan 4.350 nan 0.000 0.268 247 T C 1.749 176.421 174.700 -0.046 0.000 1.057 247 T CA 4.250 66.301 62.100 -0.082 0.000 1.136 247 T CB -0.628 68.202 68.868 -0.064 0.000 0.874 247 T HN -0.146 8.006 8.240 -0.147 0.000 0.466 248 A N 0.813 123.580 122.820 -0.088 0.000 1.969 248 A HA -0.255 nan 4.320 nan 0.000 0.218 248 A C 1.517 179.019 177.584 -0.136 0.000 1.169 248 A CA 2.999 54.962 52.037 -0.122 0.000 0.635 248 A CB -0.808 18.072 19.000 -0.200 0.000 0.810 248 A HN -0.326 7.656 8.150 -0.105 0.105 0.445 249 D N -1.456 118.873 120.400 -0.118 0.000 2.097 249 D HA -0.263 nan 4.640 nan 0.000 0.197 249 D C 2.136 178.465 176.300 0.049 0.000 0.984 249 D CA 3.135 57.140 54.000 0.007 0.000 0.826 249 D CB 0.171 41.029 40.800 0.096 0.000 0.973 249 D HN -0.330 7.844 8.370 -0.119 0.124 0.460 250 K N -0.608 119.806 120.400 0.023 0.000 2.032 250 K HA -0.371 nan 4.320 nan 0.000 0.209 250 K C 2.549 179.171 176.600 0.038 0.000 1.048 250 K CA 3.308 59.616 56.287 0.034 0.000 0.927 250 K CB -0.029 32.490 32.500 0.031 0.000 0.712 250 K HN -0.636 7.614 8.250 -0.000 0.000 0.441 251 V N -0.638 119.293 119.914 0.029 0.000 2.287 251 V HA -0.321 nan 4.120 nan 0.000 0.248 251 V C 2.917 179.030 176.094 0.032 0.000 1.053 251 V CA 4.088 66.406 62.300 0.030 0.000 1.027 251 V CB -0.781 31.055 31.823 0.021 0.000 0.646 251 V HN -0.406 7.795 8.190 0.017 0.000 0.447 252 L N -1.399 119.845 121.223 0.035 0.000 2.201 252 L HA -0.337 nan 4.340 nan 0.000 0.212 252 L C 1.628 178.535 176.870 0.062 0.000 1.105 252 L CA 2.655 57.529 54.840 0.056 0.000 0.775 252 L CB -0.349 41.766 42.059 0.093 0.000 0.913 252 L HN -0.482 7.762 8.230 0.023 0.000 0.440 253 K N -3.271 117.166 120.400 0.061 0.000 2.432 253 K HA -0.071 nan 4.320 nan 0.000 0.196 253 K C 0.405 177.028 176.600 0.038 0.000 1.038 253 K CA 0.445 56.763 56.287 0.051 0.000 0.986 253 K CB 0.466 32.997 32.500 0.052 0.000 0.782 253 K HN -0.279 7.873 8.250 0.061 0.135 0.485 254 G N -1.889 106.933 108.800 0.036 0.000 2.176 254 G HA2 -0.387 nan 3.960 nan 0.000 0.232 254 G HA3 -0.387 nan 3.960 nan 0.000 0.232 254 G C -0.478 174.441 174.900 0.030 0.000 0.986 254 G CA -0.279 44.840 45.100 0.030 0.000 0.643 254 G HN -0.438 7.696 8.290 0.039 0.179 0.522 255 E N 0.941 121.162 120.200 0.035 0.000 2.289 255 E HA -0.036 nan 4.350 nan 0.000 0.278 255 E C -0.606 176.020 176.600 0.043 0.000 1.032 255 E CA -0.375 56.047 56.400 0.037 0.000 0.854 255 E CB 0.741 30.464 29.700 0.039 0.000 1.046 255 E HN -0.325 7.999 8.360 0.037 0.058 0.409 256 K N 3.417 123.842 120.400 0.041 0.000 2.237 256 K HA 0.033 nan 4.320 nan 0.000 0.270 256 K C -0.475 176.165 176.600 0.067 0.000 1.015 256 K CA 0.073 56.387 56.287 0.045 0.000 0.949 256 K CB 0.906 33.426 32.500 0.032 0.000 0.976 256 K HN 0.186 8.458 8.250 0.036 0.000 0.472 257 V N -2.799 117.164 119.914 0.082 0.000 3.103 257 V HA 0.379 nan 4.120 nan 0.000 0.318 257 V C -0.494 175.630 176.094 0.050 0.000 1.114 257 V CA -2.698 59.688 62.300 0.145 0.000 1.020 257 V CB 1.543 33.505 31.823 0.233 0.000 1.085 257 V HN -0.135 8.094 8.190 0.065 0.000 0.446 258 Q N 1.570 121.333 119.800 -0.061 0.000 2.394 258 Q HA 0.059 nan 4.340 nan 0.000 0.248 258 Q C 0.419 176.230 176.000 -0.314 0.000 0.992 258 Q CA -0.335 55.268 55.803 -0.333 0.000 0.888 258 Q CB 0.825 29.112 28.738 -0.751 0.000 1.257 258 Q HN -0.017 8.331 8.270 0.131 0.000 0.462 259 A N 0.793 123.489 122.820 -0.207 0.000 2.167 259 A HA -0.073 nan 4.320 nan 0.000 0.214 259 A C -0.300 177.218 177.584 -0.109 0.000 1.151 259 A CA 1.499 53.474 52.037 -0.103 0.000 0.735 259 A CB 0.356 19.326 19.000 -0.050 0.000 0.802 259 A HN 0.239 8.281 8.150 -0.180 0.000 0.467 260 K N -3.279 116.958 120.400 -0.271 0.000 2.535 260 K HA 0.397 nan 4.320 nan 0.000 0.251 260 K C -1.989 174.380 176.600 -0.386 0.000 0.942 260 K CA -0.750 55.425 56.287 -0.187 0.000 0.798 260 K CB 2.698 35.163 32.500 -0.058 0.000 1.267 260 K HN -0.686 7.257 8.250 -0.416 0.058 0.434 261 Y N 2.978 123.266 120.300 -0.021 0.000 2.526 261 Y HA 0.316 nan 4.550 nan 0.000 0.328 261 Y C -2.021 173.856 175.900 -0.039 0.000 0.995 261 Y CA -2.584 55.501 58.100 -0.026 0.000 1.304 261 Y CB 1.192 39.634 38.460 -0.031 0.000 1.096 261 Y HN 0.479 8.770 8.280 0.018 0.000 0.499 262 P HA 0.242 nan 4.420 nan 0.000 0.272 262 P C -1.348 175.996 177.300 0.073 0.000 1.223 262 P CA -0.336 62.807 63.100 0.072 0.000 0.784 262 P CB 0.583 32.319 31.700 0.059 0.000 0.923 263 V N 1.179 121.128 119.914 0.058 0.000 2.656 263 V HA 0.178 nan 4.120 nan 0.000 0.307 263 V C -0.594 175.530 176.094 0.051 0.000 1.051 263 V CA -1.231 61.099 62.300 0.049 0.000 0.893 263 V CB 2.510 34.360 31.823 0.045 0.000 0.999 263 V HN -0.215 8.011 8.190 0.060 0.000 0.426 264 D N 4.788 125.209 120.400 0.035 0.000 2.414 264 D HA -0.046 nan 4.640 nan 0.000 0.242 264 D C -0.665 175.648 176.300 0.022 0.000 1.129 264 D CA 1.071 55.087 54.000 0.027 0.000 0.885 264 D CB 0.848 41.656 40.800 0.013 0.000 1.198 264 D HN 0.084 8.471 8.370 0.027 0.000 0.437 265 L N -0.545 120.686 121.223 0.013 0.000 2.334 265 L HA 0.380 nan 4.340 nan 0.000 0.270 265 L C -0.816 176.025 176.870 -0.047 0.000 1.018 265 L CA -1.237 53.590 54.840 -0.021 0.000 0.811 265 L CB 1.880 43.927 42.059 -0.019 0.000 1.271 265 L HN -0.198 8.043 8.230 0.018 0.000 0.443 266 K N 2.068 122.415 120.400 -0.087 0.000 2.588 266 K HA 0.223 nan 4.320 nan 0.000 0.250 266 K C -1.907 174.615 176.600 -0.129 0.000 0.972 266 K CA -0.841 55.396 56.287 -0.085 0.000 0.821 266 K CB 3.387 35.849 32.500 -0.063 0.000 1.249 266 K HN -0.083 8.095 8.250 -0.121 0.000 0.442 267 L N 5.351 126.498 121.223 -0.128 0.000 2.455 267 L HA 0.234 nan 4.340 nan 0.000 0.272 267 L C -1.153 175.615 176.870 -0.171 0.000 1.174 267 L CA 0.775 55.508 54.840 -0.178 0.000 0.869 267 L CB 0.531 42.488 42.059 -0.171 0.000 1.130 267 L HN 0.231 8.404 8.230 -0.096 0.000 0.474 268 V N 8.566 128.359 119.914 -0.201 0.000 2.448 268 V HA 0.350 nan 4.120 nan 0.000 0.295 268 V C -1.580 174.404 176.094 -0.184 0.000 1.025 268 V CA -0.687 61.520 62.300 -0.155 0.000 0.859 268 V CB 1.493 33.247 31.823 -0.115 0.000 0.988 268 V HN 0.483 8.532 8.190 -0.236 0.000 0.431 269 V N 0.228 120.063 119.914 -0.131 0.000 3.160 269 V HA 0.473 nan 4.120 nan 0.000 0.310 269 V C -1.376 174.700 176.094 -0.031 0.000 1.181 269 V CA -3.148 59.097 62.300 -0.092 0.000 1.047 269 V CB 2.426 34.205 31.823 -0.073 0.000 1.068 269 V HN 0.071 8.202 8.190 -0.099 0.000 0.441 270 K N 1.674 122.074 120.400 0.000 0.000 2.295 270 K HA 0.021 nan 4.320 nan 0.000 0.270 270 K C -0.388 176.217 176.600 0.009 0.000 1.011 270 K CA 0.655 56.946 56.287 0.006 0.000 0.953 270 K CB 0.435 32.944 32.500 0.016 0.000 0.956 270 K HN 0.366 8.626 8.250 0.018 0.000 0.477 271 Q N 0.000 119.802 119.800 0.004 0.000 2.315 271 Q HA 0.000 nan 4.340 nan 0.000 0.214 271 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 271 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 271 Q HN 0.000 8.270 8.270 0.001 0.000 0.481