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 2voz_1_B DATA FIRST_RESID 32 DATA SEQUENCE QSRTINLYSS RHYNTDDALY DAFGEVNLIE ASAEELIERI QSEGANSPGD DATA SEQUENCE ILFTVDAGML WRAEQAGLFQ PVRSGKLNER IPENLRHPDG LWYGFTQRAR DATA SEQUENCE VLYYSRDRVN PADLSTYEAL ADPQWRGKIL VRPSSNVYNL SLTASRIAIH DATA SEQUENCE GEPETRRWLQ GLVGNFARQP EGNDTAQIRA IAAGIGDVAI ANSYYYIRLQ DATA SEQUENCE KSTDPADQEV VEKVSLFFPN TGSGERGTHV NVSGAGVLKN APNRDAAIAF DATA SEQUENCE LEYLASDDAQ RYFAEGNNEY PVIPGVPIDP VLAAHGQLKG DPLNVSNLGR DATA SEQUENCE YQPDSARLMN EVGWQ 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 32 Q HA 0.000 nan 4.340 nan 0.000 0.214 32 Q C 0.000 175.963 176.000 -0.061 0.000 1.003 32 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 32 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 33 S N 0.550 116.209 115.700 -0.069 0.000 2.603 33 S HA 0.391 4.870 4.470 0.015 0.000 0.268 33 S C 0.048 174.575 174.600 -0.121 0.000 1.317 33 S CA -0.680 57.454 58.200 -0.110 0.000 1.012 33 S CB 0.480 63.620 63.200 -0.100 0.000 0.926 33 S HN 0.249 nan 8.310 nan 0.000 0.539 34 R N 1.433 121.808 120.500 -0.208 0.000 2.698 34 R HA 0.196 4.545 4.340 0.015 0.000 0.266 34 R C 0.163 176.407 176.300 -0.094 0.000 1.026 34 R CA 0.273 56.255 56.100 -0.197 0.000 1.102 34 R CB -0.128 29.896 30.300 -0.460 0.000 0.978 34 R HN 0.758 nan 8.270 nan 0.000 0.436 35 T N 0.065 114.622 114.554 0.005 0.000 2.886 35 T HA 0.677 5.036 4.350 0.015 0.000 0.292 35 T C -0.078 174.657 174.700 0.059 0.000 1.012 35 T CA -0.983 61.135 62.100 0.030 0.000 0.982 35 T CB 1.081 69.951 68.868 0.003 0.000 1.018 35 T HN 0.637 nan 8.240 nan 0.000 0.451 36 I N -0.545 120.035 120.570 0.017 0.000 3.095 36 I HA 0.670 4.849 4.170 0.015 0.000 0.310 36 I C -1.436 174.631 176.117 -0.083 0.000 1.196 36 I CA -1.352 59.918 61.300 -0.050 0.000 0.985 36 I CB 2.486 40.393 38.000 -0.156 0.000 1.250 36 I HN 0.407 nan 8.210 nan 0.000 0.446 37 N N 3.668 122.339 118.700 -0.049 0.000 2.501 37 N HA 0.420 5.169 4.740 0.015 0.000 0.245 37 N C -1.315 174.216 175.510 0.036 0.000 0.974 37 N CA -0.289 52.775 53.050 0.022 0.000 0.941 37 N CB 2.040 40.599 38.487 0.120 0.000 1.122 37 N HN 0.561 nan 8.380 nan 0.000 0.507 38 L N 3.933 125.138 121.223 -0.030 0.000 2.257 38 L HA 0.392 4.741 4.340 0.015 0.000 0.290 38 L C -1.334 175.659 176.870 0.206 0.000 1.044 38 L CA -0.535 54.285 54.840 -0.034 0.000 0.810 38 L CB 0.070 41.921 42.059 -0.346 0.000 1.193 38 L HN 0.297 nan 8.230 nan 0.000 0.425 39 Y N 3.650 123.950 120.300 0.000 0.000 2.367 39 Y HA 0.600 5.160 4.550 0.015 0.000 0.342 39 Y C 0.445 176.422 175.900 0.127 0.000 0.979 39 Y CA -0.530 57.596 58.100 0.044 0.000 1.161 39 Y CB 1.551 40.037 38.460 0.043 0.000 1.155 39 Y HN 0.647 nan 8.280 nan 0.000 0.503 40 S N 0.960 116.809 115.700 0.250 0.000 2.547 40 S HA 0.384 4.863 4.470 0.015 0.000 0.281 40 S C 0.365 175.110 174.600 0.242 0.000 1.118 40 S CA -0.412 57.976 58.200 0.314 0.000 0.947 40 S CB 0.867 64.243 63.200 0.295 0.000 1.053 40 S HN 0.626 nan 8.310 nan 0.000 0.482 41 S N 3.334 119.208 115.700 0.290 0.000 2.575 41 S HA 0.247 4.726 4.470 0.015 0.000 0.215 41 S C 0.575 175.294 174.600 0.198 0.000 0.966 41 S CA -0.377 57.945 58.200 0.203 0.000 0.911 41 S CB -0.091 63.220 63.200 0.185 0.000 0.780 41 S HN 0.649 nan 8.310 nan 0.000 0.514 42 R N 1.304 121.962 120.500 0.263 0.000 2.387 42 R HA 0.362 4.711 4.340 0.015 0.000 0.314 42 R C -1.668 174.685 176.300 0.089 0.000 0.958 42 R CA -0.334 55.864 56.100 0.163 0.000 0.846 42 R CB 0.789 31.262 30.300 0.288 0.000 1.147 42 R HN 0.492 nan 8.270 nan 0.000 0.447 43 H N 4.530 123.427 119.070 -0.287 0.000 3.042 43 H HA 0.239 4.797 4.556 0.004 0.000 0.345 43 H C -1.860 173.100 175.328 -0.614 0.000 1.052 43 H CA -0.347 55.553 56.048 -0.246 0.000 1.311 43 H CB 1.117 30.816 29.762 -0.105 0.000 1.810 43 H HN 0.603 nan 8.280 nan 0.000 0.505 44 Y N 3.920 123.900 120.300 -0.535 0.000 2.341 44 Y HA 0.113 4.650 4.550 -0.022 0.000 0.338 44 Y C 1.529 177.061 175.900 -0.613 0.000 0.965 44 Y CA -0.779 57.092 58.100 -0.382 0.000 1.108 44 Y CB 1.207 39.499 38.460 -0.280 0.000 1.180 44 Y HN 0.633 nan 8.280 nan 0.000 0.458 45 N N 0.673 119.284 118.700 -0.150 0.000 2.200 45 N HA -0.260 4.489 4.740 0.015 0.000 0.199 45 N C 1.863 177.322 175.510 -0.085 0.000 0.987 45 N CA 2.382 55.436 53.050 0.007 0.000 0.908 45 N CB -0.347 38.179 38.487 0.064 0.000 1.035 45 N HN 0.858 nan 8.380 nan 0.000 0.481 46 T N -2.601 111.900 114.554 -0.088 0.000 2.977 46 T HA -0.076 4.283 4.350 0.015 0.000 0.271 46 T C 1.096 175.708 174.700 -0.145 0.000 1.105 46 T CA 1.135 63.182 62.100 -0.089 0.000 1.116 46 T CB -0.083 68.750 68.868 -0.058 0.000 0.878 46 T HN 0.056 nan 8.240 nan 0.000 0.509 47 D N 1.571 121.804 120.400 -0.278 0.000 2.317 47 D HA -0.014 4.635 4.640 0.015 0.000 0.211 47 D C 1.695 177.732 176.300 -0.439 0.000 0.966 47 D CA 0.529 54.286 54.000 -0.404 0.000 0.876 47 D CB -0.239 40.193 40.800 -0.613 0.000 0.927 47 D HN 0.463 nan 8.370 nan 0.000 0.519 48 D N 1.004 121.305 120.400 -0.165 0.000 2.149 48 D HA -0.132 4.517 4.640 0.015 0.000 0.198 48 D C 1.946 178.266 176.300 0.032 0.000 0.990 48 D CA 1.007 55.020 54.000 0.020 0.000 0.839 48 D CB -0.069 40.805 40.800 0.123 0.000 0.948 48 D HN 0.173 nan 8.370 nan 0.000 0.460 49 A N 0.746 123.562 122.820 -0.007 0.000 1.968 49 A HA -0.040 4.289 4.320 0.015 0.000 0.217 49 A C 2.402 180.030 177.584 0.075 0.000 1.169 49 A CA 0.485 52.539 52.037 0.028 0.000 0.638 49 A CB -0.562 18.431 19.000 -0.011 0.000 0.812 49 A HN 0.166 nan 8.150 nan 0.000 0.446 50 L N -1.786 119.453 121.223 0.027 0.000 2.046 50 L HA -0.186 4.163 4.340 0.015 0.000 0.208 50 L C 2.491 179.586 176.870 0.374 0.000 1.077 50 L CA 1.217 56.149 54.840 0.153 0.000 0.747 50 L CB -0.741 41.331 42.059 0.022 0.000 0.896 50 L HN 0.397 nan 8.230 nan 0.000 0.432 51 Y N 0.051 120.512 120.300 0.269 0.000 2.220 51 Y HA -0.165 4.413 4.550 0.046 0.000 0.291 51 Y C 2.393 178.419 175.900 0.210 0.000 1.129 51 Y CA 0.369 58.642 58.100 0.288 0.000 1.161 51 Y CB -0.890 37.707 38.460 0.228 0.000 0.997 51 Y HN 0.176 nan 8.280 nan 0.000 0.522 52 D N -0.164 120.414 120.400 0.296 0.000 2.149 52 D HA -0.144 4.505 4.640 0.015 0.000 0.198 52 D C 2.250 178.614 176.300 0.106 0.000 0.990 52 D CA 1.341 55.441 54.000 0.168 0.000 0.839 52 D CB -0.355 40.512 40.800 0.112 0.000 0.948 52 D HN 0.270 nan 8.370 nan 0.000 0.460 53 A N -0.317 122.575 122.820 0.120 0.000 2.019 53 A HA -0.163 4.166 4.320 0.015 0.000 0.219 53 A C 2.010 179.534 177.584 -0.101 0.000 1.164 53 A CA 0.905 52.970 52.037 0.046 0.000 0.644 53 A CB -0.778 18.309 19.000 0.145 0.000 0.805 53 A HN 0.306 nan 8.150 nan 0.000 0.449 54 F N -0.490 119.267 119.950 -0.322 0.000 2.149 54 F HA 0.351 4.885 4.527 0.011 0.000 0.294 54 F C 1.332 177.034 175.800 -0.162 0.000 1.095 54 F CA 1.539 59.279 58.000 -0.432 0.000 1.276 54 F CB -0.098 38.669 39.000 -0.388 0.000 1.023 54 F HN 0.432 nan 8.300 nan 0.000 0.480 55 G N -0.971 107.778 108.800 -0.085 0.000 2.513 55 G HA2 0.159 4.128 3.960 0.015 0.000 0.182 55 G HA3 0.159 4.128 3.960 0.015 0.000 0.182 55 G C -1.346 173.574 174.900 0.033 0.000 1.190 55 G CA -0.174 44.832 45.100 -0.156 0.000 0.987 55 G HN 0.054 nan 8.290 nan 0.000 0.479 56 E N -0.064 120.145 120.200 0.016 0.000 2.014 56 E HA 0.550 4.909 4.350 0.015 0.000 0.275 56 E C -0.677 175.945 176.600 0.036 0.000 0.997 56 E CA -0.437 55.980 56.400 0.030 0.000 0.804 56 E CB 0.636 30.335 29.700 -0.000 0.000 1.090 56 E HN 0.871 nan 8.360 nan 0.000 0.401 57 V N 6.281 126.213 119.914 0.031 0.000 2.311 57 V HA 0.334 4.463 4.120 0.015 0.000 0.275 57 V C 0.123 176.172 176.094 -0.074 0.000 1.022 57 V CA -1.024 61.219 62.300 -0.095 0.000 0.830 57 V CB 1.114 32.797 31.823 -0.233 0.000 1.012 57 V HN 0.678 nan 8.190 nan 0.000 0.452 58 N N 4.644 123.297 118.700 -0.079 0.000 2.406 58 N HA 0.275 5.024 4.740 0.015 0.000 0.251 58 N C -0.659 174.810 175.510 -0.069 0.000 1.069 58 N CA -0.362 52.658 53.050 -0.050 0.000 0.947 58 N CB 1.927 40.396 38.487 -0.029 0.000 1.111 58 N HN 0.448 nan 8.380 nan 0.000 0.497 59 L N 4.668 125.855 121.223 -0.060 0.000 2.282 59 L HA 0.473 4.823 4.340 0.015 0.000 0.288 59 L C -0.750 176.058 176.870 -0.103 0.000 1.033 59 L CA -0.381 54.420 54.840 -0.065 0.000 0.807 59 L CB 0.700 42.752 42.059 -0.011 0.000 1.209 59 L HN 0.328 nan 8.230 nan 0.000 0.423 60 I N 4.802 125.285 120.570 -0.145 0.000 2.389 60 I HA 0.408 4.587 4.170 0.015 0.000 0.288 60 I C -0.248 175.766 176.117 -0.172 0.000 0.999 60 I CA -0.371 60.772 61.300 -0.262 0.000 1.129 60 I CB 1.458 39.068 38.000 -0.650 0.000 1.288 60 I HN 0.655 nan 8.210 nan 0.000 0.444 61 E N 4.632 124.752 120.200 -0.133 0.000 2.222 61 E HA 0.862 5.221 4.350 0.015 0.000 0.267 61 E C -0.906 175.660 176.600 -0.057 0.000 0.884 61 E CA -0.756 55.606 56.400 -0.063 0.000 0.764 61 E CB 3.017 32.672 29.700 -0.075 0.000 1.169 61 E HN 0.748 nan 8.360 nan 0.000 0.413 62 A N 1.402 124.216 122.820 -0.010 0.000 2.515 62 A HA 0.507 4.836 4.320 0.015 0.000 0.292 62 A C -0.661 176.944 177.584 0.034 0.000 1.065 62 A CA -0.771 51.264 52.037 -0.003 0.000 0.641 62 A CB 0.764 19.753 19.000 -0.018 0.000 1.306 62 A HN 0.629 nan 8.150 nan 0.000 0.441 63 S N 0.357 116.076 115.700 0.032 0.000 2.576 63 S HA 0.440 4.919 4.470 0.015 0.000 0.272 63 S C 1.445 176.083 174.600 0.063 0.000 1.352 63 S CA 0.335 58.565 58.200 0.050 0.000 1.021 63 S CB 0.956 64.178 63.200 0.038 0.000 0.887 63 S HN 2.254 nan 8.310 nan 0.000 0.542 64 A N 1.417 124.284 122.820 0.079 0.000 1.873 64 A HA -0.169 4.160 4.320 0.015 0.000 0.218 64 A C 2.143 179.761 177.584 0.057 0.000 1.193 64 A CA 2.159 54.245 52.037 0.083 0.000 0.629 64 A CB -1.449 17.603 19.000 0.087 0.000 0.826 64 A HN 0.989 nan 8.150 nan 0.000 0.447 65 E N 0.066 120.291 120.200 0.042 0.000 2.077 65 E HA -0.175 4.184 4.350 0.015 0.000 0.193 65 E C 1.910 178.524 176.600 0.023 0.000 0.989 65 E CA 1.776 58.193 56.400 0.027 0.000 0.800 65 E CB -0.287 29.426 29.700 0.022 0.000 0.746 65 E HN 0.736 nan 8.360 nan 0.000 0.452 66 E N -0.169 120.047 120.200 0.027 0.000 2.077 66 E HA -0.169 4.190 4.350 0.015 0.000 0.193 66 E C 2.209 178.830 176.600 0.034 0.000 0.989 66 E CA 1.128 57.541 56.400 0.021 0.000 0.800 66 E CB -0.157 29.551 29.700 0.013 0.000 0.746 66 E HN 0.301 nan 8.360 nan 0.000 0.452 67 L N 0.650 121.907 121.223 0.057 0.000 2.046 67 L HA -0.188 4.162 4.340 0.015 0.000 0.208 67 L C 2.450 179.378 176.870 0.097 0.000 1.077 67 L CA 0.903 55.808 54.840 0.109 0.000 0.747 67 L CB -0.348 41.803 42.059 0.153 0.000 0.896 67 L HN 0.170 nan 8.230 nan 0.000 0.432 68 I N -0.208 120.386 120.570 0.039 0.000 2.163 68 I HA -0.298 3.881 4.170 0.015 0.000 0.243 68 I C 2.414 178.522 176.117 -0.015 0.000 1.085 68 I CA 1.469 62.759 61.300 -0.017 0.000 1.347 68 I CB -0.289 37.686 38.000 -0.042 0.000 1.044 68 I HN 0.293 nan 8.210 nan 0.000 0.408 69 E N 0.279 120.480 120.200 0.001 0.000 2.150 69 E HA -0.240 4.119 4.350 0.015 0.000 0.193 69 E C 2.240 178.848 176.600 0.014 0.000 0.985 69 E CA 0.737 57.136 56.400 -0.002 0.000 0.814 69 E CB -0.131 29.570 29.700 0.000 0.000 0.752 69 E HN 0.374 nan 8.360 nan 0.000 0.466 70 R N 1.135 121.660 120.500 0.040 0.000 2.073 70 R HA -0.145 4.204 4.340 0.015 0.000 0.234 70 R C 2.238 178.591 176.300 0.089 0.000 1.134 70 R CA 1.302 57.442 56.100 0.066 0.000 0.952 70 R CB -0.222 30.128 30.300 0.082 0.000 0.850 70 R HN 0.112 nan 8.270 nan 0.000 0.433 71 I N 0.978 121.607 120.570 0.097 0.000 2.179 71 I HA -0.301 3.878 4.170 0.015 0.000 0.242 71 I C 2.584 178.685 176.117 -0.026 0.000 1.088 71 I CA 1.482 62.795 61.300 0.022 0.000 1.357 71 I CB -0.387 37.563 38.000 -0.085 0.000 1.051 71 I HN 0.335 nan 8.210 nan 0.000 0.409 72 Q N 0.547 120.325 119.800 -0.038 0.000 2.077 72 Q HA -0.249 4.100 4.340 0.015 0.000 0.206 72 Q C 2.450 178.436 176.000 -0.024 0.000 0.989 72 Q CA 2.452 58.229 55.803 -0.044 0.000 0.853 72 Q CB -0.289 28.422 28.738 -0.046 0.000 0.907 72 Q HN 0.658 nan 8.270 nan 0.000 0.418 73 S N 0.492 116.188 115.700 -0.007 0.000 2.382 73 S HA -0.177 4.302 4.470 0.015 0.000 0.228 73 S C 1.620 176.221 174.600 0.002 0.000 1.027 73 S CA 1.206 59.405 58.200 -0.002 0.000 0.991 73 S CB -0.255 62.948 63.200 0.005 0.000 0.823 73 S HN 0.341 nan 8.310 nan 0.000 0.469 74 E N 1.600 121.807 120.200 0.012 0.000 2.268 74 E HA 0.218 4.577 4.350 0.015 0.000 0.195 74 E C 1.488 178.084 176.600 -0.006 0.000 0.995 74 E CA 0.255 56.663 56.400 0.014 0.000 0.836 74 E CB -0.585 29.138 29.700 0.039 0.000 0.763 74 E HN 0.694 nan 8.360 nan 0.000 0.491 75 G N 0.673 109.461 108.800 -0.020 0.000 2.552 75 G HA2 -0.391 3.578 3.960 0.015 0.000 0.265 75 G HA3 -0.391 3.578 3.960 0.015 0.000 0.265 75 G C 0.858 175.739 174.900 -0.032 0.000 1.234 75 G CA 0.183 45.267 45.100 -0.027 0.000 0.944 75 G HN 0.407 nan 8.290 nan 0.000 0.568 76 A N 0.139 122.943 122.820 -0.026 0.000 2.121 76 A HA 0.102 4.432 4.320 0.015 0.000 0.218 76 A C 1.698 179.268 177.584 -0.023 0.000 1.154 76 A CA 2.194 54.215 52.037 -0.026 0.000 0.679 76 A CB -0.471 18.517 19.000 -0.020 0.000 0.795 76 A HN 1.692 nan 8.150 nan 0.000 0.458 77 N N -0.519 118.170 118.700 -0.018 0.000 2.389 77 N HA 0.084 4.833 4.740 0.015 0.000 0.260 77 N C -0.143 175.359 175.510 -0.013 0.000 1.191 77 N CA 0.310 53.352 53.050 -0.014 0.000 0.885 77 N CB -0.454 38.029 38.487 -0.007 0.000 1.162 77 N HN 0.062 nan 8.380 nan 0.000 0.512 78 S N 1.863 117.547 115.700 -0.026 0.000 2.552 78 S HA 0.107 4.586 4.470 0.015 0.000 0.289 78 S C -1.303 173.277 174.600 -0.033 0.000 1.304 78 S CA -0.702 57.481 58.200 -0.028 0.000 1.063 78 S CB 0.604 63.757 63.200 -0.079 0.000 0.848 78 S HN 0.274 nan 8.310 nan 0.000 0.499 79 P HA 0.184 nan 4.420 nan 0.000 0.253 79 P C 0.583 177.867 177.300 -0.027 0.000 1.260 79 P CA -0.061 63.045 63.100 0.011 0.000 0.800 79 P CB -0.499 31.235 31.700 0.058 0.000 1.162 80 G N 0.619 109.307 108.800 -0.187 0.000 2.380 80 G HA2 0.006 3.975 3.960 0.015 0.000 0.242 80 G HA3 0.006 3.975 3.960 0.015 0.000 0.242 80 G C 0.306 175.071 174.900 -0.226 0.000 1.298 80 G CA -0.173 44.650 45.100 -0.462 0.000 0.878 80 G HN -0.010 nan 8.290 nan 0.000 0.542 81 D N 0.552 120.872 120.400 -0.133 0.000 2.369 81 D HA 0.058 4.707 4.640 0.015 0.000 0.231 81 D C 0.840 177.132 176.300 -0.013 0.000 0.967 81 D CA 0.874 54.841 54.000 -0.055 0.000 0.905 81 D CB 0.549 41.326 40.800 -0.039 0.000 1.044 81 D HN 0.176 nan 8.370 nan 0.000 0.487 82 I N 1.421 121.982 120.570 -0.015 0.000 2.582 82 I HA 0.250 4.429 4.170 0.015 0.000 0.292 82 I C -0.824 175.378 176.117 0.142 0.000 1.066 82 I CA -0.856 60.510 61.300 0.110 0.000 1.053 82 I CB 2.560 40.626 38.000 0.109 0.000 1.241 82 I HN -0.149 nan 8.210 nan 0.000 0.421 83 L N 6.554 127.946 121.223 0.282 0.000 2.287 83 L HA 0.562 4.911 4.340 0.015 0.000 0.287 83 L C -1.435 175.682 176.870 0.412 0.000 1.022 83 L CA -0.124 54.904 54.840 0.313 0.000 0.814 83 L CB 1.272 43.460 42.059 0.215 0.000 1.217 83 L HN 0.385 nan 8.230 nan 0.000 0.420 84 F N 4.599 124.715 119.950 0.276 0.000 2.444 84 F HA 0.741 5.287 4.527 0.031 0.000 0.342 84 F C -0.019 175.932 175.800 0.253 0.000 1.121 84 F CA 0.111 58.288 58.000 0.295 0.000 0.997 84 F CB 1.630 40.822 39.000 0.321 0.000 1.130 84 F HN 0.635 nan 8.300 nan 0.000 0.454 85 T N 3.987 118.466 114.554 -0.124 0.000 2.754 85 T HA 0.663 5.023 4.350 0.015 0.000 0.296 85 T C -1.882 172.790 174.700 -0.047 0.000 1.205 85 T CA -0.509 61.638 62.100 0.078 0.000 1.009 85 T CB 1.316 70.240 68.868 0.093 0.000 1.368 85 T HN 0.284 nan 8.240 nan 0.000 0.509 86 V N 2.983 122.955 119.914 0.097 0.000 2.448 86 V HA 0.643 4.772 4.120 0.015 0.000 0.295 86 V C -0.611 175.557 176.094 0.123 0.000 1.025 86 V CA -0.213 62.167 62.300 0.134 0.000 0.859 86 V CB 1.301 33.267 31.823 0.239 0.000 0.988 86 V HN 1.055 nan 8.190 nan 0.000 0.431 87 D N 3.319 123.768 120.400 0.081 0.000 10.338 87 D HA -0.114 4.535 4.640 0.015 0.000 0.295 87 D C 0.772 177.051 176.300 -0.035 0.000 2.959 87 D CA 0.534 54.596 54.000 0.102 0.000 2.744 87 D CB 0.208 41.152 40.800 0.239 0.000 1.128 87 D HN 0.774 nan 8.370 nan 0.000 0.860 88 A N 3.221 126.005 122.820 -0.060 0.000 2.024 88 A HA 0.023 4.352 4.320 0.015 0.000 0.220 88 A C 2.137 179.702 177.584 -0.033 0.000 1.164 88 A CA 2.595 54.525 52.037 -0.178 0.000 0.643 88 A CB -0.409 18.597 19.000 0.010 0.000 0.806 88 A HN 0.738 nan 8.150 nan 0.000 0.451 89 G N -1.227 107.609 108.800 0.060 0.000 2.422 89 G HA2 -0.108 3.861 3.960 0.015 0.000 0.218 89 G HA3 -0.108 3.861 3.960 0.015 0.000 0.218 89 G C 1.418 176.441 174.900 0.204 0.000 1.140 89 G CA 1.096 46.272 45.100 0.128 0.000 0.775 89 G HN 0.368 nan 8.290 nan 0.000 0.545 90 M N 0.152 119.811 119.600 0.098 0.000 2.236 90 M HA 0.237 4.726 4.480 0.015 0.000 0.266 90 M C 2.579 178.896 176.300 0.027 0.000 1.070 90 M CA 0.590 55.938 55.300 0.079 0.000 1.137 90 M CB -1.169 31.467 32.600 0.059 0.000 1.378 90 M HN 0.161 nan 8.290 nan 0.000 0.426 91 L N -1.575 119.567 121.223 -0.135 0.000 2.079 91 L HA -0.230 4.119 4.340 0.015 0.000 0.210 91 L C 2.460 179.340 176.870 0.017 0.000 1.081 91 L CA 1.445 56.107 54.840 -0.297 0.000 0.752 91 L CB -0.702 40.593 42.059 -1.273 0.000 0.896 91 L HN 0.411 nan 8.230 nan 0.000 0.433 92 W N 1.143 122.416 121.300 -0.044 0.000 2.358 92 W HA -0.164 4.504 4.660 0.013 0.000 0.303 92 W C 2.667 179.245 176.519 0.098 0.000 1.208 92 W CA 1.213 58.649 57.345 0.152 0.000 1.274 92 W CB -0.069 29.481 29.460 0.149 0.000 1.138 92 W HN -0.097 nan 8.180 nan 0.000 0.515 93 R N 0.149 120.716 120.500 0.111 0.000 2.096 93 R HA -0.142 4.207 4.340 0.015 0.000 0.235 93 R C 2.421 178.591 176.300 -0.217 0.000 1.127 93 R CA 1.548 57.555 56.100 -0.155 0.000 0.968 93 R CB -0.984 29.340 30.300 0.041 0.000 0.861 93 R HN 0.279 nan 8.270 nan 0.000 0.440 94 A N 1.165 123.908 122.820 -0.128 0.000 1.877 94 A HA -0.206 4.123 4.320 0.015 0.000 0.216 94 A C 2.008 179.418 177.584 -0.290 0.000 1.186 94 A CA 1.302 53.188 52.037 -0.252 0.000 0.620 94 A CB -0.405 18.399 19.000 -0.326 0.000 0.822 94 A HN 0.319 nan 8.150 nan 0.000 0.443 95 E N -0.680 119.484 120.200 -0.060 0.000 2.085 95 E HA -0.225 4.135 4.350 0.015 0.000 0.194 95 E C 2.203 178.694 176.600 -0.181 0.000 0.994 95 E CA 1.319 57.744 56.400 0.042 0.000 0.801 95 E CB -0.072 29.756 29.700 0.213 0.000 0.743 95 E HN 0.574 nan 8.360 nan 0.000 0.453 96 Q N -0.636 118.925 119.800 -0.399 0.000 2.167 96 Q HA -0.074 4.275 4.340 0.015 0.000 0.202 96 Q C 1.875 177.705 176.000 -0.282 0.000 0.970 96 Q CA 1.085 56.616 55.803 -0.455 0.000 0.855 96 Q CB -0.116 28.109 28.738 -0.856 0.000 0.911 96 Q HN 0.225 nan 8.270 nan 0.000 0.438 97 A N 0.197 122.863 122.820 -0.257 0.000 2.239 97 A HA 0.255 4.584 4.320 0.015 0.000 0.209 97 A C 1.371 178.853 177.584 -0.169 0.000 1.171 97 A CA 0.881 52.803 52.037 -0.192 0.000 0.768 97 A CB -0.475 18.412 19.000 -0.187 0.000 0.790 97 A HN 0.419 nan 8.150 nan 0.000 0.478 98 G N -0.920 107.779 108.800 -0.168 0.000 2.198 98 G HA2 -0.242 3.727 3.960 0.015 0.000 0.257 98 G HA3 -0.242 3.727 3.960 0.015 0.000 0.257 98 G C 0.580 175.389 174.900 -0.151 0.000 1.042 98 G CA 0.464 45.490 45.100 -0.123 0.000 0.791 98 G HN 0.450 nan 8.290 nan 0.000 0.502 99 L N -1.795 119.265 121.223 -0.272 0.000 2.375 99 L HA 0.332 4.681 4.340 0.015 0.000 0.215 99 L C 1.297 177.967 176.870 -0.333 0.000 1.108 99 L CA 0.436 55.047 54.840 -0.380 0.000 0.830 99 L CB -0.020 41.680 42.059 -0.599 0.000 0.959 99 L HN 0.311 nan 8.230 nan 0.000 0.457 100 F N 0.308 120.246 119.950 -0.020 0.000 2.397 100 F HA 0.281 4.816 4.527 0.013 0.000 0.331 100 F C 0.570 176.364 175.800 -0.010 0.000 1.090 100 F CA -0.990 57.014 58.000 0.006 0.000 1.065 100 F CB 1.209 40.237 39.000 0.046 0.000 1.184 100 F HN -0.018 nan 8.300 nan 0.000 0.499 101 Q N 3.227 123.169 119.800 0.237 0.000 2.235 101 Q HA 0.531 4.880 4.340 0.015 0.000 0.256 101 Q C -2.914 173.152 176.000 0.111 0.000 0.951 101 Q CA -2.352 53.527 55.803 0.127 0.000 0.890 101 Q CB 1.653 30.445 28.738 0.091 0.000 1.279 101 Q HN 0.225 nan 8.270 nan 0.000 0.444 102 P HA 0.052 nan 4.420 nan 0.000 0.275 102 P C -0.608 176.741 177.300 0.080 0.000 1.227 102 P CA -0.253 62.873 63.100 0.043 0.000 0.781 102 P CB 1.166 32.874 31.700 0.014 0.000 0.906 103 V N -1.073 118.917 119.914 0.126 0.000 2.864 103 V HA 0.961 5.090 4.120 0.015 0.000 0.314 103 V C -0.215 175.954 176.094 0.124 0.000 1.073 103 V CA -1.190 61.182 62.300 0.119 0.000 0.956 103 V CB 1.565 33.459 31.823 0.119 0.000 1.023 103 V HN 0.617 nan 8.190 nan 0.000 0.435 104 R N 1.191 121.735 120.500 0.073 0.000 2.371 104 R HA 0.833 5.182 4.340 0.015 0.000 0.312 104 R C -0.238 176.080 176.300 0.030 0.000 0.980 104 R CA 0.118 56.252 56.100 0.058 0.000 0.867 104 R CB 0.972 31.296 30.300 0.041 0.000 1.163 104 R HN 1.576 nan 8.270 nan 0.000 0.492 105 S N 1.063 116.770 115.700 0.012 0.000 2.707 105 S HA 0.511 4.990 4.470 0.015 0.000 0.303 105 S C 1.464 176.056 174.600 -0.013 0.000 1.132 105 S CA 0.093 58.281 58.200 -0.019 0.000 1.046 105 S CB 1.363 64.514 63.200 -0.081 0.000 1.004 105 S HN 1.086 nan 8.310 nan 0.000 0.483 106 G N 3.757 112.556 108.800 -0.002 0.000 2.491 106 G HA2 -0.222 3.747 3.960 0.015 0.000 0.218 106 G HA3 -0.222 3.747 3.960 0.015 0.000 0.218 106 G C 1.492 176.388 174.900 -0.007 0.000 1.180 106 G CA 1.157 46.257 45.100 -0.000 0.000 0.774 106 G HN 0.659 nan 8.290 nan 0.000 0.562 107 K N 0.139 120.533 120.400 -0.011 0.000 2.032 107 K HA 0.088 4.417 4.320 0.015 0.000 0.209 107 K C 2.716 179.300 176.600 -0.028 0.000 1.048 107 K CA 1.175 57.454 56.287 -0.013 0.000 0.927 107 K CB -0.747 31.750 32.500 -0.004 0.000 0.712 107 K HN 0.453 nan 8.250 nan 0.000 0.441 108 L N 0.701 121.885 121.223 -0.066 0.000 2.046 108 L HA -0.177 4.172 4.340 0.015 0.000 0.208 108 L C 2.272 179.127 176.870 -0.024 0.000 1.077 108 L CA 1.763 56.539 54.840 -0.107 0.000 0.747 108 L CB -0.682 41.168 42.059 -0.350 0.000 0.896 108 L HN 0.429 nan 8.230 nan 0.000 0.432 109 N N -0.200 118.503 118.700 0.004 0.000 2.120 109 N HA -0.229 4.520 4.740 0.015 0.000 0.188 109 N C 1.739 177.254 175.510 0.009 0.000 1.024 109 N CA 1.345 54.413 53.050 0.031 0.000 0.852 109 N CB -0.035 38.469 38.487 0.029 0.000 1.003 109 N HN 0.526 nan 8.380 nan 0.000 0.424 110 E N 1.308 121.508 120.200 -0.001 0.000 2.106 110 E HA -0.144 4.215 4.350 0.015 0.000 0.192 110 E C 1.752 178.347 176.600 -0.007 0.000 0.984 110 E CA 0.837 57.234 56.400 -0.004 0.000 0.806 110 E CB -0.033 29.664 29.700 -0.004 0.000 0.750 110 E HN 0.335 nan 8.360 nan 0.000 0.458 111 R N 0.337 120.833 120.500 -0.008 0.000 2.123 111 R HA 0.295 4.644 4.340 0.015 0.000 0.209 111 R C 0.792 177.085 176.300 -0.012 0.000 1.078 111 R CA 0.147 56.241 56.100 -0.009 0.000 1.028 111 R CB 0.206 30.503 30.300 -0.005 0.000 0.939 111 R HN 0.130 nan 8.270 nan 0.000 0.463 112 I N 3.589 124.150 120.570 -0.014 0.000 2.396 112 I HA 0.135 4.314 4.170 0.015 0.000 0.289 112 I C -2.176 173.929 176.117 -0.021 0.000 1.056 112 I CA -2.279 59.006 61.300 -0.025 0.000 1.365 112 I CB 0.943 38.921 38.000 -0.038 0.000 1.407 112 I HN -0.236 nan 8.210 nan 0.000 0.509 113 P HA -0.094 nan 4.420 nan 0.000 0.263 113 P C 0.897 178.170 177.300 -0.045 0.000 1.175 113 P CA 0.325 63.402 63.100 -0.038 0.000 0.761 113 P CB 0.604 32.278 31.700 -0.044 0.000 0.794 114 E N 3.557 123.728 120.200 -0.049 0.000 2.147 114 E HA -0.255 4.104 4.350 0.015 0.000 0.199 114 E C 1.529 178.075 176.600 -0.090 0.000 1.005 114 E CA 1.971 58.331 56.400 -0.067 0.000 0.810 114 E CB -0.857 28.806 29.700 -0.062 0.000 0.736 114 E HN 0.657 nan 8.360 nan 0.000 0.460 115 N N 0.131 118.786 118.700 -0.075 0.000 2.515 115 N HA -0.053 4.696 4.740 0.015 0.000 0.185 115 N C 1.410 176.885 175.510 -0.058 0.000 1.109 115 N CA 0.657 53.662 53.050 -0.075 0.000 0.903 115 N CB -0.158 38.291 38.487 -0.064 0.000 0.969 115 N HN 0.432 nan 8.380 nan 0.000 0.450 116 L N 0.454 121.646 121.223 -0.052 0.000 2.818 116 L HA 0.299 4.648 4.340 0.015 0.000 0.243 116 L C 0.299 177.164 176.870 -0.009 0.000 1.185 116 L CA -0.353 54.480 54.840 -0.012 0.000 0.988 116 L CB -0.061 41.984 42.059 -0.022 0.000 1.292 116 L HN 0.179 nan 8.230 nan 0.000 0.519 117 R N -2.411 118.019 120.500 -0.118 0.000 2.774 117 R HA 0.407 4.756 4.340 0.015 0.000 0.272 117 R C -0.930 175.018 176.300 -0.587 0.000 1.000 117 R CA -0.986 54.926 56.100 -0.313 0.000 0.906 117 R CB 1.218 31.336 30.300 -0.302 0.000 1.227 117 R HN -0.097 nan 8.270 nan 0.000 0.468 118 H N 1.572 119.934 119.070 -1.180 0.000 2.764 118 H HA 0.145 4.710 4.556 0.015 0.000 0.341 118 H C -1.672 173.254 175.328 -0.670 0.000 1.072 118 H CA -1.138 54.184 56.048 -1.211 0.000 1.444 118 H CB 1.422 30.090 29.762 -1.825 0.000 1.458 118 H HN 0.386 nan 8.280 nan 0.000 0.572 119 P HA -0.120 nan 4.420 nan 0.000 0.221 119 P C 0.079 177.272 177.300 -0.178 0.000 1.145 119 P CA 1.217 64.093 63.100 -0.373 0.000 0.795 119 P CB 0.360 31.837 31.700 -0.372 0.000 0.775 120 D N -2.205 118.205 120.400 0.017 0.000 2.395 120 D HA 0.184 4.833 4.640 0.015 0.000 0.213 120 D C 1.331 177.602 176.300 -0.048 0.000 1.110 120 D CA 0.406 54.428 54.000 0.036 0.000 0.835 120 D CB -0.078 40.778 40.800 0.093 0.000 0.965 120 D HN 0.070 nan 8.370 nan 0.000 0.505 121 G N 1.390 110.091 108.800 -0.165 0.000 2.160 121 G HA2 -0.309 3.660 3.960 0.015 0.000 0.251 121 G HA3 -0.309 3.660 3.960 0.015 0.000 0.251 121 G C 1.062 175.794 174.900 -0.280 0.000 1.008 121 G CA 0.322 45.295 45.100 -0.210 0.000 0.724 121 G HN 0.402 nan 8.290 nan 0.000 0.514 122 L N -1.432 119.480 121.223 -0.518 0.000 2.179 122 L HA 0.256 4.605 4.340 0.015 0.000 0.208 122 L C 1.669 178.198 176.870 -0.568 0.000 1.096 122 L CA 1.300 55.840 54.840 -0.500 0.000 0.779 122 L CB -0.193 41.434 42.059 -0.719 0.000 0.922 122 L HN 0.677 nan 8.230 nan 0.000 0.443 123 W N -3.173 117.701 121.300 -0.711 0.000 3.005 123 W HA 0.461 5.131 4.660 0.017 0.000 0.343 123 W C -2.093 173.932 176.519 -0.823 0.000 1.243 123 W CA -1.067 55.876 57.345 -0.670 0.000 1.186 123 W CB 0.846 29.827 29.460 -0.797 0.000 1.453 123 W HN -0.360 nan 8.180 nan 0.000 0.575 124 Y N 0.686 121.135 120.300 0.249 0.000 2.433 124 Y HA 0.541 5.100 4.550 0.014 0.000 0.337 124 Y C 0.743 176.513 175.900 -0.215 0.000 1.026 124 Y CA -0.754 57.303 58.100 -0.072 0.000 1.037 124 Y CB 2.213 40.476 38.460 -0.328 0.000 1.245 124 Y HN 0.630 nan 8.280 nan 0.000 0.443 125 G N 1.384 110.140 108.800 -0.073 0.000 2.403 125 G HA2 0.328 4.297 3.960 0.015 0.000 0.259 125 G HA3 0.328 4.297 3.960 0.015 0.000 0.259 125 G C -0.427 174.245 174.900 -0.379 0.000 1.244 125 G CA -0.001 45.037 45.100 -0.103 0.000 0.849 125 G HN 0.640 nan 8.290 nan 0.000 0.532 126 F N 0.276 120.375 119.950 0.248 0.000 2.712 126 F HA 0.240 4.779 4.527 0.019 0.000 0.297 126 F C 1.638 177.636 175.800 0.330 0.000 1.114 126 F CA 0.482 58.666 58.000 0.307 0.000 1.305 126 F CB 0.698 39.961 39.000 0.437 0.000 1.086 126 F HN 0.577 nan 8.300 nan 0.000 0.599 127 T N -1.255 113.555 114.554 0.426 0.000 2.865 127 T HA 0.658 5.017 4.350 0.015 0.000 0.294 127 T C -0.964 173.840 174.700 0.174 0.000 1.119 127 T CA -0.789 61.470 62.100 0.265 0.000 1.007 127 T CB 2.439 71.418 68.868 0.186 0.000 1.225 127 T HN 0.153 nan 8.240 nan 0.000 0.515 128 Q N 0.323 120.221 119.800 0.164 0.000 2.421 128 Q HA 0.746 5.095 4.340 0.015 0.000 0.280 128 Q C -1.140 175.007 176.000 0.244 0.000 1.085 128 Q CA -1.280 54.612 55.803 0.148 0.000 0.807 128 Q CB 2.360 31.149 28.738 0.085 0.000 1.405 128 Q HN 0.869 nan 8.270 nan 0.000 0.419 129 R N 0.395 121.019 120.500 0.207 0.000 2.837 129 R HA 0.890 5.239 4.340 0.015 0.000 0.271 129 R C -1.526 174.914 176.300 0.233 0.000 0.993 129 R CA -0.716 55.565 56.100 0.302 0.000 0.931 129 R CB 1.749 32.234 30.300 0.308 0.000 1.206 129 R HN 0.691 nan 8.270 nan 0.000 0.474 130 A N 1.502 124.499 122.820 0.294 0.000 2.350 130 A HA 0.598 4.927 4.320 0.015 0.000 0.324 130 A C -0.617 177.096 177.584 0.214 0.000 1.118 130 A CA -0.921 51.258 52.037 0.236 0.000 0.783 130 A CB 1.236 20.444 19.000 0.347 0.000 1.236 130 A HN 0.715 nan 8.150 nan 0.000 0.457 131 R N 1.639 122.305 120.500 0.276 0.000 2.204 131 R HA 0.501 4.850 4.340 0.015 0.000 0.341 131 R C -0.306 176.180 176.300 0.309 0.000 1.035 131 R CA -0.196 56.074 56.100 0.283 0.000 0.887 131 R CB 0.372 30.879 30.300 0.345 0.000 1.114 131 R HN 0.768 nan 8.270 nan 0.000 0.473 132 V N 1.814 121.794 119.914 0.110 0.000 3.284 132 V HA 0.627 4.756 4.120 0.015 0.000 0.309 132 V C -0.371 175.629 176.094 -0.157 0.000 1.190 132 V CA -1.147 61.096 62.300 -0.095 0.000 1.038 132 V CB 1.504 33.037 31.823 -0.484 0.000 1.198 132 V HN 0.514 nan 8.190 nan 0.000 0.465 133 L N 0.530 121.595 121.223 -0.262 0.000 2.331 133 L HA 0.600 4.949 4.340 0.015 0.000 0.275 133 L C -1.210 175.378 176.870 -0.469 0.000 1.022 133 L CA -0.472 54.259 54.840 -0.182 0.000 0.812 133 L CB 1.573 43.636 42.059 0.007 0.000 1.257 133 L HN 0.669 nan 8.230 nan 0.000 0.435 134 Y N 1.253 121.563 120.300 0.017 0.000 2.429 134 Y HA 0.544 5.103 4.550 0.015 0.000 0.342 134 Y C -0.484 175.442 175.900 0.044 0.000 1.004 134 Y CA -0.712 57.362 58.100 -0.042 0.000 1.075 134 Y CB 1.966 40.386 38.460 -0.066 0.000 1.214 134 Y HN 0.431 nan 8.280 nan 0.000 0.455 135 Y N -1.197 119.153 120.300 0.084 0.000 2.562 135 Y HA 0.605 5.165 4.550 0.016 0.000 0.345 135 Y C -0.585 175.352 175.900 0.062 0.000 1.045 135 Y CA -1.656 56.460 58.100 0.026 0.000 1.028 135 Y CB 1.264 39.690 38.460 -0.056 0.000 1.297 135 Y HN 0.461 nan 8.280 nan 0.000 0.463 136 S N 2.574 118.399 115.700 0.208 0.000 2.498 136 S HA 0.180 4.659 4.470 0.015 0.000 0.281 136 S C 0.963 175.693 174.600 0.217 0.000 1.265 136 S CA -0.323 57.960 58.200 0.139 0.000 1.071 136 S CB 0.272 63.556 63.200 0.140 0.000 0.894 136 S HN 0.884 nan 8.310 nan 0.000 0.491 137 R N 3.043 123.597 120.500 0.089 0.000 2.096 137 R HA -0.097 4.252 4.340 0.015 0.000 0.235 137 R C 1.575 177.968 176.300 0.154 0.000 1.127 137 R CA 1.803 57.989 56.100 0.143 0.000 0.968 137 R CB -0.241 30.093 30.300 0.056 0.000 0.861 137 R HN 0.719 nan 8.270 nan 0.000 0.440 138 D N 0.120 120.585 120.400 0.108 0.000 2.162 138 D HA -0.080 4.569 4.640 0.015 0.000 0.203 138 D C 1.462 177.816 176.300 0.090 0.000 0.967 138 D CA 1.079 55.129 54.000 0.084 0.000 0.840 138 D CB 0.302 41.138 40.800 0.061 0.000 0.972 138 D HN 0.065 nan 8.370 nan 0.000 0.482 139 R N -0.895 119.673 120.500 0.113 0.000 2.404 139 R HA 0.280 4.629 4.340 0.015 0.000 0.237 139 R C -0.474 175.899 176.300 0.121 0.000 0.907 139 R CA -0.032 56.128 56.100 0.101 0.000 1.063 139 R CB 1.879 32.235 30.300 0.094 0.000 1.134 139 R HN -0.001 nan 8.270 nan 0.000 0.529 140 V N 1.758 121.772 119.914 0.168 0.000 2.588 140 V HA 0.208 4.337 4.120 0.015 0.000 0.304 140 V C -0.758 175.363 176.094 0.045 0.000 1.042 140 V CA -1.222 61.162 62.300 0.139 0.000 0.877 140 V CB 2.035 33.973 31.823 0.191 0.000 0.996 140 V HN 0.090 nan 8.190 nan 0.000 0.425 141 N N 6.339 125.016 118.700 -0.038 0.000 2.422 141 N HA 0.354 5.103 4.740 0.015 0.000 0.266 141 N C -1.555 173.790 175.510 -0.275 0.000 1.007 141 N CA -2.111 50.881 53.050 -0.097 0.000 0.941 141 N CB 2.224 40.680 38.487 -0.051 0.000 1.115 141 N HN 0.295 nan 8.380 nan 0.000 0.492 142 P HA -0.058 nan 4.420 nan 0.000 0.225 142 P C 0.767 177.838 177.300 -0.381 0.000 1.148 142 P CA 0.586 63.282 63.100 -0.673 0.000 0.779 142 P CB 0.170 31.563 31.700 -0.511 0.000 0.780 143 A N 0.569 123.284 122.820 -0.176 0.000 2.070 143 A HA -0.171 4.158 4.320 0.015 0.000 0.220 143 A C 1.767 179.294 177.584 -0.094 0.000 1.159 143 A CA 1.689 53.674 52.037 -0.087 0.000 0.656 143 A CB -1.038 17.938 19.000 -0.040 0.000 0.800 143 A HN 0.073 nan 8.150 nan 0.000 0.453 144 D N -0.600 119.733 120.400 -0.111 0.000 2.355 144 D HA 0.139 4.789 4.640 0.015 0.000 0.218 144 D C 0.438 176.761 176.300 0.038 0.000 1.004 144 D CA 0.342 54.339 54.000 -0.006 0.000 0.880 144 D CB 0.008 40.835 40.800 0.046 0.000 0.911 144 D HN 0.399 nan 8.370 nan 0.000 0.528 145 L N 0.144 121.202 121.223 -0.275 0.000 2.360 145 L HA 0.300 4.649 4.340 0.015 0.000 0.271 145 L C 1.235 177.921 176.870 -0.306 0.000 1.057 145 L CA -0.239 54.294 54.840 -0.512 0.000 0.803 145 L CB 1.750 43.002 42.059 -1.345 0.000 1.207 145 L HN -0.082 nan 8.230 nan 0.000 0.445 146 S N -1.022 114.625 115.700 -0.088 0.000 4.772 146 S HA 0.161 4.640 4.470 0.015 0.000 0.177 146 S C 0.271 174.948 174.600 0.127 0.000 1.117 146 S CA 0.298 58.582 58.200 0.140 0.000 1.250 146 S CB 0.623 63.870 63.200 0.078 0.000 1.749 146 S HN 0.638 nan 8.310 nan 0.000 0.589 147 T N -0.832 113.724 114.554 0.003 0.000 2.916 147 T HA 0.686 5.045 4.350 0.015 0.000 0.292 147 T C 0.236 174.859 174.700 -0.128 0.000 1.064 147 T CA -0.633 61.408 62.100 -0.099 0.000 1.011 147 T CB 0.906 69.764 68.868 -0.016 0.000 1.152 147 T HN 0.148 nan 8.240 nan 0.000 0.510 148 Y N 0.455 120.787 120.300 0.054 0.000 2.165 148 Y HA -0.058 4.500 4.550 0.014 0.000 0.286 148 Y C 2.546 178.552 175.900 0.177 0.000 1.155 148 Y CA 1.604 59.768 58.100 0.107 0.000 1.164 148 Y CB -0.849 37.618 38.460 0.012 0.000 0.978 148 Y HN 0.685 nan 8.280 nan 0.000 0.513 149 E N 0.131 120.381 120.200 0.083 0.000 2.110 149 E HA -0.165 4.194 4.350 0.015 0.000 0.193 149 E C 2.286 179.031 176.600 0.242 0.000 0.988 149 E CA 1.241 57.627 56.400 -0.024 0.000 0.804 149 E CB -0.413 29.202 29.700 -0.142 0.000 0.745 149 E HN 0.450 nan 8.360 nan 0.000 0.458 150 A N 0.294 123.216 122.820 0.171 0.000 2.119 150 A HA -0.016 4.313 4.320 0.015 0.000 0.216 150 A C 1.838 179.573 177.584 0.251 0.000 1.152 150 A CA 0.441 52.593 52.037 0.193 0.000 0.708 150 A CB -0.390 18.700 19.000 0.149 0.000 0.805 150 A HN 0.189 nan 8.150 nan 0.000 0.460 151 L N -0.975 120.351 121.223 0.172 0.000 2.549 151 L HA -0.098 4.252 4.340 0.015 0.000 0.229 151 L C 2.538 179.515 176.870 0.178 0.000 1.158 151 L CA 0.605 55.446 54.840 0.002 0.000 0.842 151 L CB -0.313 41.697 42.059 -0.082 0.000 0.952 151 L HN 0.442 nan 8.230 nan 0.000 0.452 152 A N -1.410 121.557 122.820 0.246 0.000 2.208 152 A HA -0.012 4.317 4.320 0.015 0.000 0.209 152 A C 0.479 178.160 177.584 0.162 0.000 1.161 152 A CA 0.028 52.148 52.037 0.138 0.000 0.782 152 A CB -0.237 18.867 19.000 0.174 0.000 0.816 152 A HN 0.194 nan 8.150 nan 0.000 0.477 153 D N 0.979 121.534 120.400 0.259 0.000 2.443 153 D HA 0.130 4.779 4.640 0.015 0.000 0.239 153 D C -1.410 174.952 176.300 0.105 0.000 1.136 153 D CA -1.507 52.596 54.000 0.171 0.000 0.879 153 D CB 0.626 41.531 40.800 0.175 0.000 1.195 153 D HN 0.125 nan 8.370 nan 0.000 0.443 154 P HA -0.168 nan 4.420 nan 0.000 0.225 154 P C 1.130 178.366 177.300 -0.106 0.000 1.148 154 P CA 0.989 64.070 63.100 -0.032 0.000 0.779 154 P CB 0.105 31.778 31.700 -0.044 0.000 0.780 155 Q N -1.008 118.646 119.800 -0.242 0.000 2.364 155 Q HA -0.148 4.201 4.340 0.015 0.000 0.209 155 Q C 0.996 176.669 176.000 -0.546 0.000 0.977 155 Q CA 1.119 56.651 55.803 -0.451 0.000 0.885 155 Q CB -1.001 27.337 28.738 -0.667 0.000 0.941 155 Q HN 0.321 nan 8.270 nan 0.000 0.464 156 W N 1.440 122.724 121.300 -0.026 0.000 3.388 156 W HA 0.262 4.932 4.660 0.017 0.000 0.324 156 W C 0.399 176.905 176.519 -0.020 0.000 1.250 156 W CA -1.092 56.241 57.345 -0.020 0.000 1.809 156 W CB 0.399 29.851 29.460 -0.013 0.000 1.083 156 W HN -0.022 nan 8.180 nan 0.000 0.685 157 R N 1.241 121.793 120.500 0.088 0.000 2.504 157 R HA 0.208 4.557 4.340 0.015 0.000 0.291 157 R C 1.302 177.642 176.300 0.066 0.000 0.974 157 R CA 1.463 57.595 56.100 0.053 0.000 1.077 157 R CB -0.025 30.273 30.300 -0.003 0.000 0.926 157 R HN 0.305 nan 8.270 nan 0.000 0.407 158 G N 3.357 112.199 108.800 0.070 0.000 2.155 158 G HA2 -0.342 3.627 3.960 0.015 0.000 0.257 158 G HA3 -0.342 3.627 3.960 0.015 0.000 0.257 158 G C 0.478 175.435 174.900 0.094 0.000 0.983 158 G CA 0.809 45.950 45.100 0.069 0.000 0.676 158 G HN 0.669 nan 8.290 nan 0.000 0.528 159 K N -0.971 119.515 120.400 0.144 0.000 2.425 159 K HA 0.321 4.650 4.320 0.015 0.000 0.201 159 K C 0.715 177.387 176.600 0.121 0.000 1.128 159 K CA -0.235 56.153 56.287 0.168 0.000 1.000 159 K CB 0.745 33.430 32.500 0.307 0.000 0.961 159 K HN 0.306 nan 8.250 nan 0.000 0.555 160 I N 2.577 123.213 120.570 0.110 0.000 2.365 160 I HA 0.213 4.392 4.170 0.015 0.000 0.291 160 I C -0.190 175.893 176.117 -0.057 0.000 1.004 160 I CA -0.409 60.915 61.300 0.041 0.000 1.311 160 I CB 0.774 38.831 38.000 0.094 0.000 1.401 160 I HN 0.003 nan 8.210 nan 0.000 0.491 161 L N 7.167 128.326 121.223 -0.107 0.000 2.325 161 L HA 0.705 5.054 4.340 0.015 0.000 0.281 161 L C -0.572 176.170 176.870 -0.213 0.000 1.004 161 L CA -0.556 54.171 54.840 -0.188 0.000 0.823 161 L CB 1.869 43.872 42.059 -0.094 0.000 1.236 161 L HN 0.273 nan 8.230 nan 0.000 0.415 162 V N 1.905 121.595 119.914 -0.375 0.000 3.087 162 V HA 0.499 4.628 4.120 0.015 0.000 0.306 162 V C -0.312 175.697 176.094 -0.142 0.000 1.187 162 V CA -1.109 61.072 62.300 -0.200 0.000 0.999 162 V CB 2.081 33.813 31.823 -0.152 0.000 1.049 162 V HN 0.830 nan 8.190 nan 0.000 0.431 163 R N 1.749 122.278 120.500 0.047 0.000 2.652 163 R HA 0.499 4.848 4.340 0.015 0.000 0.271 163 R C -2.637 173.789 176.300 0.209 0.000 1.129 163 R CA -1.415 54.724 56.100 0.065 0.000 1.200 163 R CB -0.249 30.081 30.300 0.051 0.000 1.146 163 R HN 0.374 nan 8.270 nan 0.000 0.581 164 P HA -0.076 nan 4.420 nan 0.000 0.267 164 P C 0.244 177.570 177.300 0.043 0.000 1.201 164 P CA 0.308 63.514 63.100 0.176 0.000 0.775 164 P CB 0.691 32.432 31.700 0.067 0.000 0.854 165 S N 0.010 115.609 115.700 -0.168 0.000 2.474 165 S HA -0.142 4.337 4.470 0.015 0.000 0.235 165 S C 1.653 176.054 174.600 -0.332 0.000 0.997 165 S CA 1.295 59.110 58.200 -0.641 0.000 0.949 165 S CB -1.339 61.409 63.200 -0.753 0.000 0.766 165 S HN 0.519 nan 8.310 nan 0.000 0.517 166 S N 1.928 117.530 115.700 -0.163 0.000 2.469 166 S HA -0.069 4.410 4.470 0.015 0.000 0.238 166 S C 0.783 175.311 174.600 -0.120 0.000 0.998 166 S CA 0.284 58.417 58.200 -0.112 0.000 0.957 166 S CB -0.889 62.275 63.200 -0.060 0.000 0.764 166 S HN 0.696 nan 8.310 nan 0.000 0.514 167 N N 1.134 119.750 118.700 -0.140 0.000 2.497 167 N HA 0.071 4.820 4.740 0.015 0.000 0.271 167 N C 0.977 176.382 175.510 -0.175 0.000 1.142 167 N CA -0.010 52.937 53.050 -0.173 0.000 0.965 167 N CB 1.618 40.007 38.487 -0.164 0.000 1.077 167 N HN 0.052 nan 8.380 nan 0.000 0.462 168 V N 5.597 125.388 119.914 -0.204 0.000 2.490 168 V HA -0.228 3.901 4.120 0.015 0.000 0.250 168 V C 1.172 177.300 176.094 0.057 0.000 1.061 168 V CA 1.561 63.815 62.300 -0.077 0.000 1.064 168 V CB -0.821 30.986 31.823 -0.026 0.000 0.670 168 V HN 0.660 nan 8.190 nan 0.000 0.461 169 Y N 0.689 121.044 120.300 0.092 0.000 2.224 169 Y HA -0.141 4.417 4.550 0.013 0.000 0.289 169 Y C 2.526 178.468 175.900 0.070 0.000 1.146 169 Y CA 1.343 59.520 58.100 0.128 0.000 1.182 169 Y CB -1.367 37.203 38.460 0.184 0.000 0.983 169 Y HN 0.367 nan 8.280 nan 0.000 0.524 170 N N 0.181 118.969 118.700 0.148 0.000 2.106 170 N HA -0.111 4.638 4.740 0.015 0.000 0.188 170 N C 2.033 177.480 175.510 -0.105 0.000 1.029 170 N CA 0.929 53.986 53.050 0.011 0.000 0.848 170 N CB -0.732 37.669 38.487 -0.144 0.000 1.007 170 N HN 0.305 nan 8.380 nan 0.000 0.423 171 L N 0.625 121.773 121.223 -0.125 0.000 2.043 171 L HA -0.191 4.158 4.340 0.015 0.000 0.212 171 L C 2.216 179.054 176.870 -0.054 0.000 1.075 171 L CA 1.100 55.868 54.840 -0.120 0.000 0.752 171 L CB -0.370 41.631 42.059 -0.097 0.000 0.891 171 L HN 0.115 nan 8.230 nan 0.000 0.432 172 S N -0.409 115.302 115.700 0.019 0.000 2.387 172 S HA -0.136 4.343 4.470 0.015 0.000 0.226 172 S C 1.771 176.357 174.600 -0.023 0.000 1.026 172 S CA 0.953 59.196 58.200 0.071 0.000 0.972 172 S CB -0.237 63.083 63.200 0.199 0.000 0.814 172 S HN 0.247 nan 8.310 nan 0.000 0.477 173 L N 1.892 122.999 121.223 -0.194 0.000 2.046 173 L HA -0.079 4.270 4.340 0.015 0.000 0.208 173 L C 2.209 178.921 176.870 -0.262 0.000 1.077 173 L CA 1.913 56.404 54.840 -0.582 0.000 0.747 173 L CB -1.358 40.432 42.059 -0.449 0.000 0.896 173 L HN 0.188 nan 8.230 nan 0.000 0.432 174 T N -0.140 114.393 114.554 -0.035 0.000 2.821 174 T HA -0.101 4.258 4.350 0.015 0.000 0.267 174 T C 1.921 176.622 174.700 0.002 0.000 1.046 174 T CA 1.183 63.344 62.100 0.102 0.000 1.139 174 T CB -0.487 68.455 68.868 0.124 0.000 0.871 174 T HN 0.525 nan 8.240 nan 0.000 0.454 175 A N 1.980 124.784 122.820 -0.025 0.000 1.908 175 A HA -0.146 4.183 4.320 0.015 0.000 0.218 175 A C 2.593 180.150 177.584 -0.045 0.000 1.181 175 A CA 2.311 54.346 52.037 -0.003 0.000 0.627 175 A CB -1.003 18.010 19.000 0.021 0.000 0.818 175 A HN 0.616 nan 8.150 nan 0.000 0.445 176 S N -0.510 115.164 115.700 -0.043 0.000 2.382 176 S HA -0.188 4.291 4.470 0.015 0.000 0.228 176 S C 2.008 176.507 174.600 -0.169 0.000 1.027 176 S CA 1.193 59.361 58.200 -0.052 0.000 0.991 176 S CB -0.396 62.843 63.200 0.064 0.000 0.823 176 S HN 0.501 nan 8.310 nan 0.000 0.469 177 R N 1.328 121.709 120.500 -0.198 0.000 2.092 177 R HA 0.223 4.572 4.340 0.015 0.000 0.231 177 R C 2.320 178.524 176.300 -0.161 0.000 1.119 177 R CA 1.205 57.189 56.100 -0.193 0.000 0.970 177 R CB -1.250 28.897 30.300 -0.255 0.000 0.864 177 R HN 0.541 nan 8.270 nan 0.000 0.440 178 I N 0.832 121.286 120.570 -0.193 0.000 2.179 178 I HA -0.265 3.914 4.170 0.015 0.000 0.242 178 I C 2.493 178.265 176.117 -0.575 0.000 1.088 178 I CA 1.463 62.567 61.300 -0.327 0.000 1.357 178 I CB -0.540 37.230 38.000 -0.383 0.000 1.051 178 I HN 0.080 nan 8.210 nan 0.000 0.409 179 A N 0.918 123.327 122.820 -0.685 0.000 1.940 179 A HA -0.193 4.136 4.320 0.015 0.000 0.219 179 A C 2.276 179.678 177.584 -0.303 0.000 1.176 179 A CA 1.769 53.480 52.037 -0.544 0.000 0.631 179 A CB -0.752 18.144 19.000 -0.174 0.000 0.814 179 A HN 0.428 nan 8.150 nan 0.000 0.446 180 I N -2.274 118.099 120.570 -0.328 0.000 2.339 180 I HA -0.076 4.103 4.170 0.015 0.000 0.245 180 I C 2.066 177.946 176.117 -0.395 0.000 1.096 180 I CA 0.924 61.983 61.300 -0.401 0.000 1.408 180 I CB -0.218 37.408 38.000 -0.624 0.000 1.092 180 I HN 0.349 nan 8.210 nan 0.000 0.423 181 H N 0.315 119.303 119.070 -0.136 0.000 2.740 181 H HA 0.341 4.907 4.556 0.015 0.000 0.265 181 H C 0.953 176.231 175.328 -0.083 0.000 0.978 181 H CA 0.797 56.786 56.048 -0.098 0.000 1.198 181 H CB 0.488 30.190 29.762 -0.098 0.000 1.467 181 H HN 0.314 nan 8.280 nan 0.000 0.511 182 G N 1.361 110.144 108.800 -0.028 0.000 2.781 182 G HA2 -0.273 3.696 3.960 0.015 0.000 0.683 182 G HA3 -0.273 3.696 3.960 0.015 0.000 0.683 182 G C 0.660 175.554 174.900 -0.009 0.000 1.390 182 G CA 0.189 45.267 45.100 -0.037 0.000 0.850 182 G HN 0.359 nan 8.290 nan 0.000 0.557 183 E N 0.431 120.628 120.200 -0.005 0.000 2.028 183 E HA -0.032 4.327 4.350 0.015 0.000 0.191 183 E C 0.029 176.657 176.600 0.047 0.000 0.988 183 E CA 1.599 58.013 56.400 0.023 0.000 0.799 183 E CB -0.327 29.393 29.700 0.034 0.000 0.755 183 E HN 0.378 nan 8.360 nan 0.000 0.447 184 P HA -0.177 nan 4.420 nan 0.000 0.215 184 P C 1.182 178.512 177.300 0.050 0.000 1.157 184 P CA 1.556 64.681 63.100 0.042 0.000 0.874 184 P CB -0.056 31.663 31.700 0.032 0.000 0.790 185 E N -1.211 119.017 120.200 0.047 0.000 2.077 185 E HA -0.142 4.217 4.350 0.015 0.000 0.193 185 E C 2.126 178.778 176.600 0.086 0.000 0.989 185 E CA 1.770 58.193 56.400 0.038 0.000 0.800 185 E CB -1.881 27.821 29.700 0.004 0.000 0.746 185 E HN 0.452 nan 8.360 nan 0.000 0.452 186 T N 0.056 114.682 114.554 0.119 0.000 2.821 186 T HA -0.109 4.250 4.350 0.015 0.000 0.267 186 T C 1.966 176.829 174.700 0.272 0.000 1.046 186 T CA 1.345 63.581 62.100 0.228 0.000 1.139 186 T CB -0.252 68.722 68.868 0.178 0.000 0.871 186 T HN 0.189 nan 8.240 nan 0.000 0.454 187 R N 0.937 121.529 120.500 0.153 0.000 2.091 187 R HA -0.088 4.261 4.340 0.015 0.000 0.238 187 R C 2.587 178.940 176.300 0.088 0.000 1.136 187 R CA 1.569 57.734 56.100 0.108 0.000 0.959 187 R CB -0.131 30.210 30.300 0.068 0.000 0.856 187 R HN 0.243 nan 8.270 nan 0.000 0.437 188 R N -0.556 120.000 120.500 0.095 0.000 2.075 188 R HA -0.192 4.157 4.340 0.015 0.000 0.232 188 R C 2.026 178.386 176.300 0.099 0.000 1.126 188 R CA 1.912 58.054 56.100 0.070 0.000 0.963 188 R CB -0.574 29.762 30.300 0.060 0.000 0.858 188 R HN 0.424 nan 8.270 nan 0.000 0.435 189 W N 1.057 122.344 121.300 -0.021 0.000 2.355 189 W HA -0.169 4.500 4.660 0.014 0.000 0.309 189 W C 1.392 177.913 176.519 0.003 0.000 1.206 189 W CA 1.496 58.833 57.345 -0.013 0.000 1.284 189 W CB -0.454 28.998 29.460 -0.012 0.000 1.145 189 W HN 0.076 nan 8.180 nan 0.000 0.502 190 L N 0.547 121.664 121.223 -0.176 0.000 2.042 190 L HA -0.293 4.056 4.340 0.015 0.000 0.210 190 L C 2.771 179.430 176.870 -0.352 0.000 1.076 190 L CA 1.899 56.495 54.840 -0.406 0.000 0.749 190 L CB -1.146 40.880 42.059 -0.054 0.000 0.893 190 L HN 0.108 nan 8.230 nan 0.000 0.432 191 Q N -0.343 119.344 119.800 -0.189 0.000 2.061 191 Q HA -0.194 4.155 4.340 0.015 0.000 0.204 191 Q C 2.315 178.170 176.000 -0.242 0.000 0.984 191 Q CA 1.657 57.352 55.803 -0.180 0.000 0.846 191 Q CB -0.492 28.192 28.738 -0.090 0.000 0.902 191 Q HN 0.637 nan 8.270 nan 0.000 0.421 192 G N 0.776 109.449 108.800 -0.211 0.000 2.418 192 G HA2 -0.248 3.721 3.960 0.015 0.000 0.217 192 G HA3 -0.248 3.721 3.960 0.015 0.000 0.217 192 G C 1.369 176.095 174.900 -0.290 0.000 1.158 192 G CA 0.579 45.568 45.100 -0.185 0.000 0.771 192 G HN 0.209 nan 8.290 nan 0.000 0.545 193 L N 0.706 121.639 121.223 -0.483 0.000 1.989 193 L HA -0.050 4.299 4.340 0.015 0.000 0.211 193 L C 3.005 179.385 176.870 -0.818 0.000 1.071 193 L CA 1.490 55.981 54.840 -0.582 0.000 0.749 193 L CB -0.525 40.996 42.059 -0.897 0.000 0.890 193 L HN 0.090 nan 8.230 nan 0.000 0.431 194 V N -0.077 119.195 119.914 -1.070 0.000 2.343 194 V HA -0.230 3.899 4.120 0.015 0.000 0.247 194 V C 2.565 178.059 176.094 -1.000 0.000 1.051 194 V CA 1.777 63.091 62.300 -1.643 0.000 1.036 194 V CB -1.617 29.640 31.823 -0.943 0.000 0.654 194 V HN 0.653 nan 8.190 nan 0.000 0.451 195 G N 0.033 108.514 108.800 -0.530 0.000 2.479 195 G HA2 -0.233 3.736 3.960 0.015 0.000 0.220 195 G HA3 -0.233 3.736 3.960 0.015 0.000 0.220 195 G C 1.218 175.999 174.900 -0.197 0.000 1.115 195 G CA 0.793 45.721 45.100 -0.287 0.000 0.757 195 G HN 0.540 nan 8.290 nan 0.000 0.560 196 N N -0.217 118.357 118.700 -0.210 0.000 2.270 196 N HA 0.146 4.895 4.740 0.015 0.000 0.198 196 N C -0.299 175.273 175.510 0.103 0.000 1.117 196 N CA -0.438 52.598 53.050 -0.024 0.000 0.845 196 N CB 0.108 38.624 38.487 0.048 0.000 0.980 196 N HN 0.037 nan 8.380 nan 0.000 0.486 197 F N 1.389 121.260 119.950 -0.133 0.000 2.578 197 F HA 0.076 4.613 4.527 0.016 0.000 0.376 197 F C 1.770 177.525 175.800 -0.075 0.000 1.085 197 F CA -1.156 56.758 58.000 -0.142 0.000 1.260 197 F CB 0.191 39.078 39.000 -0.188 0.000 1.095 197 F HN 0.011 nan 8.300 nan 0.000 0.573 198 A N 4.673 127.560 122.820 0.113 0.000 2.015 198 A HA -0.017 4.312 4.320 0.015 0.000 0.219 198 A C 0.893 178.498 177.584 0.034 0.000 1.163 198 A CA 1.183 53.253 52.037 0.055 0.000 0.646 198 A CB -0.151 18.863 19.000 0.024 0.000 0.806 198 A HN 0.795 nan 8.150 nan 0.000 0.448 199 R N -2.455 118.053 120.500 0.014 0.000 2.712 199 R HA 0.374 4.723 4.340 0.015 0.000 0.272 199 R C -1.448 174.851 176.300 -0.003 0.000 1.032 199 R CA -0.987 55.117 56.100 0.007 0.000 0.874 199 R CB 0.404 30.691 30.300 -0.022 0.000 1.256 199 R HN -0.004 nan 8.270 nan 0.000 0.468 200 Q N 1.083 120.901 119.800 0.029 0.000 2.330 200 Q HA 0.167 4.517 4.340 0.015 0.000 0.279 200 Q C -2.070 173.901 176.000 -0.049 0.000 1.024 200 Q CA -1.288 54.543 55.803 0.046 0.000 0.900 200 Q CB 0.499 29.277 28.738 0.066 0.000 1.221 200 Q HN 0.373 nan 8.270 nan 0.000 0.396 201 P HA -0.108 nan 4.420 nan 0.000 0.260 201 P C -0.740 176.537 177.300 -0.038 0.000 1.172 201 P CA 0.764 63.783 63.100 -0.135 0.000 0.760 201 P CB 0.293 31.981 31.700 -0.019 0.000 0.773 202 E N 2.277 122.444 120.200 -0.056 0.000 2.392 202 E HA 0.650 5.009 4.350 0.015 0.000 0.279 202 E C -0.429 176.147 176.600 -0.039 0.000 0.964 202 E CA -1.233 55.150 56.400 -0.029 0.000 0.777 202 E CB 1.468 31.155 29.700 -0.022 0.000 1.249 202 E HN 0.561 nan 8.360 nan 0.000 0.449 203 G N 1.799 110.582 108.800 -0.029 0.000 2.757 203 G HA2 -0.176 3.793 3.960 0.015 0.000 0.638 203 G HA3 -0.176 3.793 3.960 0.015 0.000 0.638 203 G C -0.520 174.353 174.900 -0.045 0.000 1.344 203 G CA -0.211 44.867 45.100 -0.038 0.000 0.855 203 G HN 1.037 nan 8.290 nan 0.000 0.537 204 N N -0.565 118.097 118.700 -0.063 0.000 2.514 204 N HA 0.462 5.211 4.740 0.015 0.000 0.299 204 N C 0.871 176.292 175.510 -0.148 0.000 1.292 204 N CA 0.422 53.422 53.050 -0.083 0.000 0.963 204 N CB 0.206 38.645 38.487 -0.080 0.000 1.124 204 N HN 0.398 nan 8.380 nan 0.000 0.580 205 D N -0.980 119.258 120.400 -0.270 0.000 2.097 205 D HA -0.066 4.583 4.640 0.015 0.000 0.197 205 D C 1.387 177.451 176.300 -0.394 0.000 0.984 205 D CA 1.645 55.432 54.000 -0.355 0.000 0.826 205 D CB -0.597 39.820 40.800 -0.638 0.000 0.973 205 D HN 0.649 nan 8.370 nan 0.000 0.460 206 T N 0.215 114.463 114.554 -0.509 0.000 2.833 206 T HA -0.095 4.264 4.350 0.015 0.000 0.269 206 T C 1.937 176.521 174.700 -0.194 0.000 1.054 206 T CA 1.179 63.092 62.100 -0.312 0.000 1.135 206 T CB -0.287 68.452 68.868 -0.215 0.000 0.869 206 T HN 0.174 nan 8.240 nan 0.000 0.466 207 A N 1.756 124.480 122.820 -0.160 0.000 1.940 207 A HA -0.185 4.144 4.320 0.015 0.000 0.219 207 A C 2.383 179.907 177.584 -0.101 0.000 1.176 207 A CA 1.237 53.210 52.037 -0.106 0.000 0.631 207 A CB -0.425 18.525 19.000 -0.084 0.000 0.814 207 A HN 0.369 nan 8.150 nan 0.000 0.446 208 Q N -0.141 119.591 119.800 -0.113 0.000 2.119 208 Q HA -0.055 4.294 4.340 0.015 0.000 0.201 208 Q C 2.121 178.069 176.000 -0.086 0.000 0.972 208 Q CA 1.350 57.101 55.803 -0.087 0.000 0.847 208 Q CB -0.584 28.117 28.738 -0.062 0.000 0.903 208 Q HN 0.789 nan 8.270 nan 0.000 0.433 209 I N 0.558 121.039 120.570 -0.148 0.000 2.202 209 I HA -0.241 3.938 4.170 0.015 0.000 0.242 209 I C 2.467 178.522 176.117 -0.103 0.000 1.091 209 I CA 1.063 62.255 61.300 -0.180 0.000 1.368 209 I CB -0.269 37.527 38.000 -0.340 0.000 1.058 209 I HN 0.136 nan 8.210 nan 0.000 0.410 210 R N 0.863 121.302 120.500 -0.100 0.000 2.120 210 R HA -0.097 4.252 4.340 0.015 0.000 0.234 210 R C 2.407 178.680 176.300 -0.046 0.000 1.123 210 R CA 1.306 57.366 56.100 -0.068 0.000 0.975 210 R CB -0.399 29.861 30.300 -0.066 0.000 0.866 210 R HN 0.368 nan 8.270 nan 0.000 0.446 211 A N 1.174 123.965 122.820 -0.048 0.000 1.969 211 A HA -0.106 4.223 4.320 0.015 0.000 0.218 211 A C 2.077 179.652 177.584 -0.015 0.000 1.169 211 A CA 1.012 53.029 52.037 -0.032 0.000 0.635 211 A CB -0.356 18.619 19.000 -0.041 0.000 0.810 211 A HN 0.165 nan 8.150 nan 0.000 0.445 212 I N -0.309 120.256 120.570 -0.009 0.000 2.202 212 I HA -0.257 3.922 4.170 0.015 0.000 0.242 212 I C 2.973 179.098 176.117 0.013 0.000 1.091 212 I CA 1.055 62.364 61.300 0.015 0.000 1.368 212 I CB -0.414 37.604 38.000 0.031 0.000 1.058 212 I HN 0.339 nan 8.210 nan 0.000 0.410 213 A N 0.805 123.625 122.820 -0.000 0.000 1.940 213 A HA -0.145 4.184 4.320 0.015 0.000 0.219 213 A C 2.382 179.967 177.584 0.001 0.000 1.176 213 A CA 1.860 53.898 52.037 0.000 0.000 0.631 213 A CB -0.721 18.271 19.000 -0.012 0.000 0.814 213 A HN 0.453 nan 8.150 nan 0.000 0.446 214 A N -1.973 120.845 122.820 -0.004 0.000 2.235 214 A HA 0.395 4.724 4.320 0.015 0.000 0.208 214 A C 1.861 179.448 177.584 0.004 0.000 1.172 214 A CA 1.237 53.272 52.037 -0.003 0.000 0.786 214 A CB -0.956 18.038 19.000 -0.010 0.000 0.804 214 A HN 1.909 nan 8.150 nan 0.000 0.479 215 G N -0.804 108.003 108.800 0.011 0.000 2.159 215 G HA2 -0.301 3.668 3.960 0.015 0.000 0.256 215 G HA3 -0.301 3.668 3.960 0.015 0.000 0.256 215 G C 0.811 175.721 174.900 0.017 0.000 0.977 215 G CA 0.517 45.628 45.100 0.018 0.000 0.652 215 G HN 0.471 nan 8.290 nan 0.000 0.531 216 I N 0.561 121.136 120.570 0.009 0.000 2.315 216 I HA 0.271 4.450 4.170 0.015 0.000 0.248 216 I C 1.804 177.930 176.117 0.014 0.000 1.117 216 I CA 1.664 62.967 61.300 0.005 0.000 1.404 216 I CB -0.129 37.866 38.000 -0.008 0.000 1.071 216 I HN 0.508 nan 8.210 nan 0.000 0.419 217 G N -1.062 107.751 108.800 0.021 0.000 2.721 217 G HA2 0.327 4.296 3.960 0.015 0.000 0.296 217 G HA3 0.327 4.296 3.960 0.015 0.000 0.296 217 G C -0.995 173.942 174.900 0.061 0.000 1.383 217 G CA -0.276 44.848 45.100 0.040 0.000 0.788 217 G HN -0.115 nan 8.290 nan 0.000 0.500 218 D N -1.538 118.917 120.400 0.092 0.000 2.473 218 D HA 0.254 4.903 4.640 0.015 0.000 0.242 218 D C 0.227 176.595 176.300 0.114 0.000 1.106 218 D CA 0.516 54.591 54.000 0.125 0.000 0.854 218 D CB 1.793 42.709 40.800 0.193 0.000 1.192 218 D HN 0.198 nan 8.370 nan 0.000 0.503 219 V N 0.950 120.895 119.914 0.051 0.000 2.623 219 V HA 0.784 4.913 4.120 0.015 0.000 0.304 219 V C -0.637 175.454 176.094 -0.006 0.000 1.054 219 V CA -1.066 61.221 62.300 -0.021 0.000 0.882 219 V CB 1.840 33.499 31.823 -0.273 0.000 1.002 219 V HN 0.107 nan 8.190 nan 0.000 0.424 220 A N 5.288 128.147 122.820 0.065 0.000 2.384 220 A HA 0.958 5.287 4.320 0.015 0.000 0.312 220 A C -0.900 176.771 177.584 0.146 0.000 1.113 220 A CA -0.688 51.401 52.037 0.087 0.000 0.779 220 A CB 1.298 20.365 19.000 0.111 0.000 1.307 220 A HN 0.759 nan 8.150 nan 0.000 0.436 221 I N 1.150 121.807 120.570 0.145 0.000 2.362 221 I HA 0.626 4.806 4.170 0.015 0.000 0.289 221 I C 0.312 176.577 176.117 0.247 0.000 0.994 221 I CA 0.007 61.434 61.300 0.212 0.000 1.158 221 I CB 1.562 39.705 38.000 0.238 0.000 1.315 221 I HN 0.822 nan 8.210 nan 0.000 0.451 222 A N 5.152 128.162 122.820 0.316 0.000 2.601 222 A HA 0.577 4.906 4.320 0.015 0.000 0.291 222 A C -1.230 176.554 177.584 0.333 0.000 1.075 222 A CA -0.849 51.381 52.037 0.321 0.000 0.671 222 A CB 1.268 20.417 19.000 0.248 0.000 1.277 222 A HN 0.566 nan 8.150 nan 0.000 0.417 223 N N 0.781 119.624 118.700 0.238 0.000 2.482 223 N HA 0.224 4.973 4.740 0.015 0.000 0.260 223 N C 1.686 177.183 175.510 -0.021 0.000 1.236 223 N CA 0.561 53.608 53.050 -0.005 0.000 0.938 223 N CB 1.177 39.408 38.487 -0.426 0.000 1.128 223 N HN 0.759 nan 8.380 nan 0.000 0.448 224 S N 1.254 116.926 115.700 -0.046 0.000 2.359 224 S HA -0.254 4.225 4.470 0.015 0.000 0.224 224 S C 1.832 176.404 174.600 -0.047 0.000 1.035 224 S CA 1.558 59.761 58.200 0.006 0.000 1.018 224 S CB -0.959 62.325 63.200 0.139 0.000 0.876 224 S HN 0.753 nan 8.310 nan 0.000 0.448 225 Y N -0.043 120.196 120.300 -0.103 0.000 2.421 225 Y HA 0.141 4.703 4.550 0.020 0.000 0.292 225 Y C 2.012 177.806 175.900 -0.177 0.000 1.136 225 Y CA 0.150 58.128 58.100 -0.203 0.000 1.255 225 Y CB -1.163 37.098 38.460 -0.332 0.000 0.991 225 Y HN 0.144 nan 8.280 nan 0.000 0.552 226 Y N -0.836 119.286 120.300 -0.295 0.000 2.224 226 Y HA -0.223 4.337 4.550 0.016 0.000 0.289 226 Y C 2.439 178.301 175.900 -0.064 0.000 1.146 226 Y CA 1.403 59.421 58.100 -0.137 0.000 1.182 226 Y CB -1.096 37.228 38.460 -0.228 0.000 0.983 226 Y HN 0.287 nan 8.280 nan 0.000 0.524 227 Y N 0.067 120.355 120.300 -0.020 0.000 2.263 227 Y HA -0.172 4.388 4.550 0.016 0.000 0.292 227 Y C 2.062 177.969 175.900 0.013 0.000 1.130 227 Y CA 0.914 58.986 58.100 -0.047 0.000 1.179 227 Y CB -0.203 38.275 38.460 0.031 0.000 0.998 227 Y HN -0.038 nan 8.280 nan 0.000 0.532 228 I N 0.367 121.026 120.570 0.148 0.000 2.286 228 I HA -0.294 3.885 4.170 0.015 0.000 0.248 228 I C 2.279 178.399 176.117 0.005 0.000 1.115 228 I CA 1.441 62.795 61.300 0.090 0.000 1.392 228 I CB -1.388 36.659 38.000 0.079 0.000 1.065 228 I HN 0.283 nan 8.210 nan 0.000 0.418 229 R N 0.599 121.106 120.500 0.013 0.000 2.083 229 R HA -0.140 4.210 4.340 0.015 0.000 0.237 229 R C 2.430 178.703 176.300 -0.046 0.000 1.137 229 R CA 1.229 57.333 56.100 0.007 0.000 0.951 229 R CB -0.431 29.910 30.300 0.067 0.000 0.851 229 R HN 0.330 nan 8.270 nan 0.000 0.434 230 L N 0.673 121.828 121.223 -0.113 0.000 2.046 230 L HA -0.223 4.127 4.340 0.015 0.000 0.208 230 L C 2.580 179.329 176.870 -0.201 0.000 1.077 230 L CA 1.431 56.161 54.840 -0.184 0.000 0.747 230 L CB -0.459 41.416 42.059 -0.307 0.000 0.896 230 L HN 0.285 nan 8.230 nan 0.000 0.432 231 Q N 0.017 119.673 119.800 -0.240 0.000 2.124 231 Q HA -0.220 4.129 4.340 0.015 0.000 0.202 231 Q C 2.051 178.009 176.000 -0.069 0.000 0.977 231 Q CA 1.411 57.123 55.803 -0.152 0.000 0.850 231 Q CB -0.016 28.680 28.738 -0.070 0.000 0.901 231 Q HN 0.456 nan 8.270 nan 0.000 0.429 232 K N 0.309 120.679 120.400 -0.050 0.000 2.418 232 K HA 0.058 4.387 4.320 0.015 0.000 0.195 232 K C 0.814 177.398 176.600 -0.027 0.000 1.035 232 K CA -0.137 56.135 56.287 -0.026 0.000 1.003 232 K CB 0.280 32.771 32.500 -0.016 0.000 0.793 232 K HN -0.056 nan 8.250 nan 0.000 0.494 233 S N 1.008 116.685 115.700 -0.038 0.000 2.560 233 S HA -0.024 4.455 4.470 0.015 0.000 0.284 233 S C 1.254 175.839 174.600 -0.025 0.000 1.327 233 S CA -0.228 57.955 58.200 -0.029 0.000 1.055 233 S CB 0.906 64.083 63.200 -0.038 0.000 0.868 233 S HN 0.395 nan 8.310 nan 0.000 0.506 234 T N 0.818 115.362 114.554 -0.016 0.000 3.148 234 T HA 0.085 4.445 4.350 0.015 0.000 0.253 234 T C 0.359 175.050 174.700 -0.014 0.000 1.134 234 T CA -0.057 62.035 62.100 -0.013 0.000 1.051 234 T CB -0.171 68.692 68.868 -0.007 0.000 0.959 234 T HN 0.561 nan 8.240 nan 0.000 0.525 235 D N 2.642 123.031 120.400 -0.018 0.000 2.317 235 D HA 0.198 4.847 4.640 0.015 0.000 0.252 235 D C -1.630 174.657 176.300 -0.022 0.000 1.174 235 D CA -2.352 51.637 54.000 -0.017 0.000 0.866 235 D CB 1.911 42.701 40.800 -0.017 0.000 1.127 235 D HN -0.001 nan 8.370 nan 0.000 0.467 236 P HA -0.138 nan 4.420 nan 0.000 0.217 236 P C 0.916 178.202 177.300 -0.023 0.000 1.148 236 P CA 1.267 64.356 63.100 -0.018 0.000 0.828 236 P CB 0.208 31.900 31.700 -0.012 0.000 0.783 237 A N -0.282 122.525 122.820 -0.022 0.000 1.969 237 A HA -0.195 4.134 4.320 0.015 0.000 0.218 237 A C 1.933 179.495 177.584 -0.037 0.000 1.169 237 A CA 1.877 53.899 52.037 -0.025 0.000 0.635 237 A CB -1.214 17.773 19.000 -0.021 0.000 0.810 237 A HN 0.088 nan 8.150 nan 0.000 0.445 238 D N -0.435 119.939 120.400 -0.044 0.000 2.144 238 D HA -0.110 4.540 4.640 0.015 0.000 0.200 238 D C 2.076 178.325 176.300 -0.085 0.000 0.978 238 D CA 1.007 54.966 54.000 -0.068 0.000 0.833 238 D CB -0.266 40.495 40.800 -0.066 0.000 0.961 238 D HN 0.320 nan 8.370 nan 0.000 0.470 239 Q N 0.524 120.286 119.800 -0.064 0.000 2.170 239 Q HA -0.137 4.212 4.340 0.015 0.000 0.203 239 Q C 1.996 177.967 176.000 -0.047 0.000 0.976 239 Q CA 0.723 56.490 55.803 -0.061 0.000 0.858 239 Q CB -0.204 28.511 28.738 -0.038 0.000 0.907 239 Q HN 0.534 nan 8.270 nan 0.000 0.433 240 E N 0.031 120.209 120.200 -0.037 0.000 2.077 240 E HA -0.133 4.226 4.350 0.015 0.000 0.193 240 E C 1.964 178.549 176.600 -0.026 0.000 0.989 240 E CA 1.030 57.415 56.400 -0.024 0.000 0.800 240 E CB 0.265 29.954 29.700 -0.018 0.000 0.746 240 E HN 0.099 nan 8.360 nan 0.000 0.452 241 V N 0.460 120.346 119.914 -0.046 0.000 2.343 241 V HA -0.249 3.880 4.120 0.015 0.000 0.247 241 V C 2.402 178.475 176.094 -0.035 0.000 1.051 241 V CA 1.444 63.715 62.300 -0.048 0.000 1.036 241 V CB -0.360 31.415 31.823 -0.080 0.000 0.654 241 V HN 0.211 nan 8.190 nan 0.000 0.451 242 V N -0.153 119.705 119.914 -0.093 0.000 2.392 242 V HA -0.287 3.842 4.120 0.015 0.000 0.249 242 V C 2.378 178.505 176.094 0.054 0.000 1.059 242 V CA 2.121 64.368 62.300 -0.089 0.000 1.051 242 V CB -0.650 31.064 31.823 -0.181 0.000 0.658 242 V HN 0.607 nan 8.190 nan 0.000 0.455 243 E N -0.572 119.638 120.200 0.017 0.000 2.208 243 E HA -0.124 4.235 4.350 0.015 0.000 0.193 243 E C 2.129 178.749 176.600 0.034 0.000 0.988 243 E CA 0.736 57.154 56.400 0.030 0.000 0.828 243 E CB 0.031 29.740 29.700 0.014 0.000 0.763 243 E HN 0.541 nan 8.360 nan 0.000 0.478 244 K N -0.306 120.111 120.400 0.029 0.000 2.354 244 K HA 0.143 4.473 4.320 0.015 0.000 0.194 244 K C -0.333 176.275 176.600 0.013 0.000 1.045 244 K CA 0.141 56.442 56.287 0.023 0.000 1.026 244 K CB 1.399 33.909 32.500 0.016 0.000 0.866 244 K HN -0.124 nan 8.250 nan 0.000 0.530 245 V N 0.789 120.721 119.914 0.030 0.000 2.709 245 V HA 0.288 4.418 4.120 0.015 0.000 0.308 245 V C -0.565 175.510 176.094 -0.032 0.000 1.062 245 V CA -0.839 61.456 62.300 -0.009 0.000 0.901 245 V CB 1.991 33.859 31.823 0.075 0.000 1.003 245 V HN -0.040 nan 8.190 nan 0.000 0.425 246 S N 3.140 118.581 115.700 -0.433 0.000 2.607 246 S HA 0.723 5.203 4.470 0.015 0.000 0.303 246 S C -0.704 173.570 174.600 -0.544 0.000 1.086 246 S CA -0.546 57.349 58.200 -0.509 0.000 0.995 246 S CB 1.933 64.764 63.200 -0.615 0.000 1.084 246 S HN 0.692 nan 8.310 nan 0.000 0.507 247 L N 2.596 123.497 121.223 -0.537 0.000 2.289 247 L HA 0.660 5.009 4.340 0.015 0.000 0.285 247 L C -1.475 175.231 176.870 -0.274 0.000 1.049 247 L CA -0.540 53.915 54.840 -0.641 0.000 0.804 247 L CB 0.503 42.000 42.059 -0.937 0.000 1.195 247 L HN 0.664 nan 8.230 nan 0.000 0.428 248 F N 4.850 124.546 119.950 -0.423 0.000 2.518 248 F HA 0.481 5.017 4.527 0.015 0.000 0.323 248 F C -1.142 174.444 175.800 -0.357 0.000 1.129 248 F CA -0.740 57.140 58.000 -0.200 0.000 0.920 248 F CB 1.130 40.130 39.000 -0.000 0.000 1.160 248 F HN 0.258 nan 8.300 nan 0.000 0.440 249 F N 7.836 127.348 119.950 -0.731 0.000 2.438 249 F HA 0.338 4.873 4.527 0.013 0.000 0.360 249 F C -1.884 173.405 175.800 -0.852 0.000 1.118 249 F CA -1.954 55.687 58.000 -0.598 0.000 1.164 249 F CB 0.116 38.873 39.000 -0.403 0.000 1.131 249 F HN 0.298 nan 8.300 nan 0.000 0.527 250 P HA 0.180 nan 4.420 nan 0.000 0.278 250 P C -0.627 176.546 177.300 -0.211 0.000 1.258 250 P CA -0.348 62.604 63.100 -0.246 0.000 0.811 250 P CB 0.832 32.217 31.700 -0.525 0.000 1.063 251 N N -1.828 116.786 118.700 -0.143 0.000 2.747 251 N HA -0.148 4.601 4.740 0.015 0.000 0.249 251 N C 0.528 176.005 175.510 -0.054 0.000 1.107 251 N CA 1.692 54.699 53.050 -0.072 0.000 0.707 251 N CB -2.334 36.137 38.487 -0.026 0.000 1.054 251 N HN 0.645 nan 8.380 nan 0.000 0.555 252 T N -4.253 110.253 114.554 -0.080 0.000 3.054 252 T HA 0.362 4.721 4.350 0.015 0.000 0.255 252 T C 1.120 175.786 174.700 -0.056 0.000 1.035 252 T CA 0.101 62.148 62.100 -0.089 0.000 0.941 252 T CB 0.268 69.051 68.868 -0.143 0.000 1.026 252 T HN 0.384 nan 8.240 nan 0.000 0.533 253 G N 1.124 109.909 108.800 -0.025 0.000 2.667 253 G HA2 0.383 4.352 3.960 0.015 0.000 0.250 253 G HA3 0.383 4.352 3.960 0.015 0.000 0.250 253 G C -0.133 174.761 174.900 -0.009 0.000 1.212 253 G CA -0.530 44.568 45.100 -0.004 0.000 0.874 253 G HN 0.356 nan 8.290 nan 0.000 0.561 254 S N -0.954 114.744 115.700 -0.003 0.000 2.558 254 S HA 0.379 4.858 4.470 0.015 0.000 0.288 254 S C 1.712 176.310 174.600 -0.003 0.000 1.318 254 S CA 1.200 59.397 58.200 -0.006 0.000 1.056 254 S CB 0.062 63.260 63.200 -0.003 0.000 0.853 254 S HN 2.132 nan 8.310 nan 0.000 0.505 255 G N 3.142 111.938 108.800 -0.007 0.000 2.196 255 G HA2 -0.204 3.765 3.960 0.015 0.000 0.268 255 G HA3 -0.204 3.765 3.960 0.015 0.000 0.268 255 G C 0.009 174.909 174.900 0.000 0.000 0.975 255 G CA 0.597 45.695 45.100 -0.003 0.000 0.648 255 G HN 0.674 nan 8.290 nan 0.000 0.538 256 E N -0.637 119.562 120.200 -0.002 0.000 2.280 256 E HA 0.474 4.833 4.350 0.015 0.000 0.264 256 E C 1.400 177.994 176.600 -0.011 0.000 1.064 256 E CA -0.764 55.637 56.400 0.002 0.000 0.900 256 E CB 0.618 30.320 29.700 0.004 0.000 1.123 256 E HN 0.370 nan 8.360 nan 0.000 0.418 257 R N 0.308 120.804 120.500 -0.007 0.000 2.127 257 R HA 0.161 4.511 4.340 0.015 0.000 0.217 257 R C 0.814 177.100 176.300 -0.024 0.000 1.074 257 R CA 0.791 56.880 56.100 -0.019 0.000 0.991 257 R CB 0.203 30.489 30.300 -0.023 0.000 0.895 257 R HN 0.682 nan 8.270 nan 0.000 0.450 258 G N -0.548 108.246 108.800 -0.011 0.000 2.340 258 G HA2 -0.116 3.853 3.960 0.015 0.000 0.527 258 G HA3 -0.116 3.853 3.960 0.015 0.000 0.527 258 G C -0.804 174.118 174.900 0.038 0.000 1.381 258 G CA -1.087 43.998 45.100 -0.026 0.000 1.001 258 G HN -0.037 nan 8.290 nan 0.000 0.626 259 T N 0.460 115.030 114.554 0.027 0.000 2.926 259 T HA 0.382 4.741 4.350 0.015 0.000 0.307 259 T C 0.554 175.384 174.700 0.217 0.000 1.059 259 T CA 0.441 62.634 62.100 0.154 0.000 1.122 259 T CB 0.722 69.671 68.868 0.134 0.000 0.972 259 T HN 0.829 nan 8.240 nan 0.000 0.545 260 H N 2.280 121.525 119.070 0.291 0.000 2.929 260 H HA 0.402 4.967 4.556 0.015 0.000 0.317 260 H C -0.092 175.294 175.328 0.097 0.000 1.031 260 H CA -0.390 55.731 56.048 0.121 0.000 1.466 260 H CB 0.050 29.793 29.762 -0.031 0.000 1.482 260 H HN 0.390 nan 8.280 nan 0.000 0.561 261 V N 3.431 123.099 119.914 -0.409 0.000 2.919 261 V HA 0.563 4.692 4.120 0.015 0.000 0.316 261 V C -0.232 175.597 176.094 -0.441 0.000 1.077 261 V CA -1.062 61.058 62.300 -0.299 0.000 0.977 261 V CB 2.009 33.739 31.823 -0.155 0.000 1.039 261 V HN 0.878 nan 8.190 nan 0.000 0.441 262 N N 0.121 118.714 118.700 -0.179 0.000 2.647 262 N HA 0.767 5.516 4.740 0.015 0.000 0.266 262 N C -1.216 174.298 175.510 0.007 0.000 1.373 262 N CA 0.015 53.018 53.050 -0.079 0.000 0.807 262 N CB 2.401 40.901 38.487 0.020 0.000 1.513 262 N HN 1.130 nan 8.380 nan 0.000 0.505 263 V N -1.583 118.346 119.914 0.024 0.000 3.001 263 V HA 0.783 4.912 4.120 0.015 0.000 0.314 263 V C -0.184 175.928 176.094 0.030 0.000 1.099 263 V CA -0.640 61.683 62.300 0.039 0.000 0.989 263 V CB 1.449 33.295 31.823 0.039 0.000 1.040 263 V HN 0.558 nan 8.190 nan 0.000 0.434 264 S N 0.861 116.607 115.700 0.078 0.000 2.525 264 S HA 0.970 5.449 4.470 0.015 0.000 0.290 264 S C 0.218 174.786 174.600 -0.052 0.000 1.152 264 S CA 0.160 58.388 58.200 0.046 0.000 1.072 264 S CB 1.350 64.719 63.200 0.281 0.000 1.027 264 S HN 1.639 nan 8.310 nan 0.000 0.500 265 G N 0.133 108.613 108.800 -0.532 0.000 2.548 265 G HA2 0.756 4.725 3.960 0.015 0.000 0.301 265 G HA3 0.756 4.725 3.960 0.015 0.000 0.301 265 G C -1.918 172.697 174.900 -0.476 0.000 1.349 265 G CA -0.109 44.822 45.100 -0.282 0.000 0.792 265 G HN 1.017 nan 8.290 nan 0.000 0.481 266 A N -1.776 121.119 122.820 0.125 0.000 2.610 266 A HA 1.011 5.340 4.320 0.015 0.000 0.291 266 A C -0.223 177.512 177.584 0.252 0.000 1.086 266 A CA 0.142 52.306 52.037 0.212 0.000 0.677 266 A CB 1.600 20.883 19.000 0.471 0.000 1.278 266 A HN 2.294 nan 8.150 nan 0.000 0.414 267 G N -0.916 107.945 108.800 0.102 0.000 2.672 267 G HA2 0.600 4.569 3.960 0.015 0.000 0.292 267 G HA3 0.600 4.569 3.960 0.015 0.000 0.292 267 G C -1.314 173.765 174.900 0.299 0.000 1.375 267 G CA -0.521 44.549 45.100 -0.051 0.000 0.890 267 G HN 1.105 nan 8.290 nan 0.000 0.476 268 V N 1.173 121.259 119.914 0.286 0.000 2.530 268 V HA 0.261 4.390 4.120 0.015 0.000 0.282 268 V C 0.626 176.925 176.094 0.341 0.000 1.048 268 V CA -0.381 62.079 62.300 0.267 0.000 0.997 268 V CB 1.009 32.940 31.823 0.180 0.000 0.987 268 V HN 0.520 nan 8.190 nan 0.000 0.477 269 L N 4.216 125.562 121.223 0.205 0.000 2.426 269 L HA 0.207 4.556 4.340 0.015 0.000 0.271 269 L C 1.742 178.641 176.870 0.048 0.000 1.169 269 L CA 0.002 54.889 54.840 0.079 0.000 0.836 269 L CB 0.215 42.223 42.059 -0.085 0.000 1.112 269 L HN 0.688 nan 8.230 nan 0.000 0.465 270 K N 1.862 122.270 120.400 0.015 0.000 2.077 270 K HA -0.199 4.130 4.320 0.015 0.000 0.213 270 K C 0.701 177.301 176.600 -0.000 0.000 1.051 270 K CA 1.824 58.118 56.287 0.011 0.000 0.929 270 K CB 0.109 32.596 32.500 -0.022 0.000 0.715 270 K HN 0.567 nan 8.250 nan 0.000 0.451 271 N N 0.140 118.826 118.700 -0.024 0.000 2.458 271 N HA 0.167 4.916 4.740 0.015 0.000 0.274 271 N C -1.394 174.106 175.510 -0.016 0.000 1.242 271 N CA 0.100 53.140 53.050 -0.016 0.000 0.904 271 N CB 1.055 39.529 38.487 -0.022 0.000 1.206 271 N HN 0.220 nan 8.380 nan 0.000 0.510 272 A N 1.871 124.686 122.820 -0.008 0.000 2.573 272 A HA 0.066 4.395 4.320 0.015 0.000 0.250 272 A C -0.710 176.875 177.584 0.001 0.000 1.049 272 A CA -0.418 51.614 52.037 -0.008 0.000 0.767 272 A CB 0.348 19.357 19.000 0.016 0.000 0.965 272 A HN 0.153 nan 8.150 nan 0.000 0.514 273 P HA -0.077 nan 4.420 nan 0.000 0.219 273 P C 0.119 177.426 177.300 0.013 0.000 1.150 273 P CA 1.051 64.154 63.100 0.005 0.000 0.814 273 P CB 0.132 31.835 31.700 0.004 0.000 0.787 274 N N 0.185 118.896 118.700 0.018 0.000 3.040 274 N HA 0.114 4.863 4.740 0.015 0.000 0.305 274 N C 1.217 176.754 175.510 0.046 0.000 1.611 274 N CA -0.210 52.859 53.050 0.031 0.000 1.049 274 N CB 0.747 39.254 38.487 0.033 0.000 1.342 274 N HN 0.118 nan 8.380 nan 0.000 0.497 275 R N 0.877 121.403 120.500 0.043 0.000 2.073 275 R HA -0.108 4.241 4.340 0.015 0.000 0.234 275 R C 0.675 177.016 176.300 0.068 0.000 1.134 275 R CA 1.517 57.649 56.100 0.053 0.000 0.952 275 R CB 0.222 30.549 30.300 0.045 0.000 0.850 275 R HN 0.165 nan 8.270 nan 0.000 0.433 276 D N 0.199 120.637 120.400 0.064 0.000 2.117 276 D HA -0.145 4.504 4.640 0.015 0.000 0.197 276 D C 1.717 178.086 176.300 0.115 0.000 0.987 276 D CA 1.518 55.562 54.000 0.074 0.000 0.829 276 D CB -0.210 40.623 40.800 0.056 0.000 0.961 276 D HN 0.407 nan 8.370 nan 0.000 0.460 277 A N 1.108 124.005 122.820 0.129 0.000 1.933 277 A HA -0.021 4.308 4.320 0.015 0.000 0.218 277 A C 2.325 180.065 177.584 0.258 0.000 1.175 277 A CA 1.986 54.160 52.037 0.230 0.000 0.628 277 A CB -0.534 18.583 19.000 0.194 0.000 0.814 277 A HN 0.236 nan 8.150 nan 0.000 0.444 278 A N 0.074 122.981 122.820 0.146 0.000 1.902 278 A HA -0.075 4.254 4.320 0.015 0.000 0.217 278 A C 2.103 179.772 177.584 0.142 0.000 1.181 278 A CA 1.514 53.621 52.037 0.117 0.000 0.623 278 A CB -0.585 18.465 19.000 0.083 0.000 0.818 278 A HN 0.493 nan 8.150 nan 0.000 0.443 279 I N -0.228 120.412 120.570 0.118 0.000 2.226 279 I HA -0.264 3.916 4.170 0.015 0.000 0.245 279 I C 2.952 179.124 176.117 0.091 0.000 1.100 279 I CA 0.998 62.348 61.300 0.083 0.000 1.374 279 I CB -0.345 37.692 38.000 0.062 0.000 1.057 279 I HN 0.351 nan 8.210 nan 0.000 0.413 280 A N 0.643 123.562 122.820 0.165 0.000 1.940 280 A HA -0.265 4.064 4.320 0.015 0.000 0.219 280 A C 2.230 179.938 177.584 0.206 0.000 1.176 280 A CA 1.523 53.707 52.037 0.244 0.000 0.631 280 A CB -0.938 18.282 19.000 0.368 0.000 0.814 280 A HN 0.462 nan 8.150 nan 0.000 0.446 281 F N 0.608 120.452 119.950 -0.177 0.000 2.113 281 F HA -0.108 4.423 4.527 0.006 0.000 0.297 281 F C 1.914 177.508 175.800 -0.343 0.000 1.103 281 F CA 1.630 59.202 58.000 -0.714 0.000 1.248 281 F CB -0.312 38.182 39.000 -0.844 0.000 0.999 281 F HN 0.138 nan 8.300 nan 0.000 0.475 282 L N 0.075 121.184 121.223 -0.190 0.000 2.042 282 L HA -0.236 4.113 4.340 0.015 0.000 0.210 282 L C 2.367 179.133 176.870 -0.174 0.000 1.076 282 L CA 1.833 56.537 54.840 -0.226 0.000 0.749 282 L CB -0.890 41.193 42.059 0.040 0.000 0.893 282 L HN 0.205 nan 8.230 nan 0.000 0.432 283 E N -0.730 119.420 120.200 -0.083 0.000 2.077 283 E HA -0.280 4.079 4.350 0.015 0.000 0.193 283 E C 2.035 178.609 176.600 -0.044 0.000 0.989 283 E CA 1.593 57.978 56.400 -0.025 0.000 0.800 283 E CB -0.267 29.450 29.700 0.028 0.000 0.746 283 E HN 0.450 nan 8.360 nan 0.000 0.452 284 Y N 1.469 121.638 120.300 -0.219 0.000 2.145 284 Y HA -0.188 4.366 4.550 0.007 0.000 0.286 284 Y C 1.910 177.585 175.900 -0.375 0.000 1.145 284 Y CA 1.336 59.297 58.100 -0.231 0.000 1.148 284 Y CB -0.250 38.095 38.460 -0.192 0.000 0.981 284 Y HN -0.047 nan 8.280 nan 0.000 0.507 285 L N -0.115 120.603 121.223 -0.842 0.000 2.265 285 L HA -0.190 4.159 4.340 0.015 0.000 0.215 285 L C 2.382 178.986 176.870 -0.443 0.000 1.117 285 L CA 1.117 55.355 54.840 -1.004 0.000 0.782 285 L CB -0.759 40.367 42.059 -1.555 0.000 0.914 285 L HN 0.418 nan 8.230 nan 0.000 0.441 286 A N -0.645 122.098 122.820 -0.129 0.000 2.251 286 A HA 0.046 4.375 4.320 0.015 0.000 0.209 286 A C 1.288 178.843 177.584 -0.048 0.000 1.187 286 A CA 0.323 52.409 52.037 0.082 0.000 0.823 286 A CB -0.256 18.838 19.000 0.157 0.000 0.846 286 A HN 0.425 nan 8.150 nan 0.000 0.486 287 S N -0.237 115.366 115.700 -0.163 0.000 2.593 287 S HA 0.164 4.643 4.470 0.015 0.000 0.269 287 S C 0.302 174.830 174.600 -0.118 0.000 1.334 287 S CA -0.068 58.059 58.200 -0.123 0.000 1.015 287 S CB 0.733 63.857 63.200 -0.127 0.000 0.912 287 S HN 0.274 nan 8.310 nan 0.000 0.541 288 D N 1.163 121.524 120.400 -0.066 0.000 2.117 288 D HA -0.074 4.575 4.640 0.015 0.000 0.197 288 D C 1.286 177.536 176.300 -0.084 0.000 0.987 288 D CA 1.389 55.352 54.000 -0.062 0.000 0.829 288 D CB -0.429 40.349 40.800 -0.037 0.000 0.961 288 D HN 0.636 nan 8.370 nan 0.000 0.460 289 D N 0.287 120.652 120.400 -0.059 0.000 2.078 289 D HA -0.092 4.557 4.640 0.015 0.000 0.193 289 D C 2.028 178.306 176.300 -0.035 0.000 0.990 289 D CA 1.673 55.669 54.000 -0.006 0.000 0.827 289 D CB -0.369 40.467 40.800 0.060 0.000 0.975 289 D HN 0.143 nan 8.370 nan 0.000 0.451 290 A N 0.571 123.278 122.820 -0.188 0.000 1.898 290 A HA -0.177 4.152 4.320 0.015 0.000 0.216 290 A C 2.081 179.576 177.584 -0.149 0.000 1.181 290 A CA 1.183 53.047 52.037 -0.289 0.000 0.620 290 A CB -0.485 17.993 19.000 -0.870 0.000 0.819 290 A HN 0.107 nan 8.150 nan 0.000 0.442 291 Q N -0.536 119.177 119.800 -0.144 0.000 2.112 291 Q HA -0.233 4.116 4.340 0.015 0.000 0.206 291 Q C 2.267 178.250 176.000 -0.028 0.000 0.987 291 Q CA 1.888 57.680 55.803 -0.018 0.000 0.858 291 Q CB -0.362 28.368 28.738 -0.014 0.000 0.905 291 Q HN 0.752 nan 8.270 nan 0.000 0.420 292 R N -0.487 119.909 120.500 -0.173 0.000 2.070 292 R HA -0.173 4.176 4.340 0.015 0.000 0.233 292 R C 1.843 177.924 176.300 -0.365 0.000 1.137 292 R CA 1.569 57.454 56.100 -0.358 0.000 0.945 292 R CB -0.098 29.796 30.300 -0.676 0.000 0.845 292 R HN 0.226 nan 8.270 nan 0.000 0.430 293 Y N -1.217 119.093 120.300 0.017 0.000 2.490 293 Y HA 0.005 4.570 4.550 0.026 0.000 0.285 293 Y C 1.726 177.641 175.900 0.025 0.000 1.117 293 Y CA 0.240 58.342 58.100 0.003 0.000 1.262 293 Y CB -0.345 38.112 38.460 -0.004 0.000 1.043 293 Y HN 0.080 nan 8.280 nan 0.000 0.553 294 F N 0.350 120.291 119.950 -0.015 0.000 2.102 294 F HA -0.196 4.335 4.527 0.006 0.000 0.298 294 F C 2.382 178.138 175.800 -0.073 0.000 1.105 294 F CA 1.246 59.209 58.000 -0.062 0.000 1.239 294 F CB -0.131 38.828 39.000 -0.069 0.000 0.991 294 F HN 0.020 nan 8.300 nan 0.000 0.474 295 A N -0.126 122.708 122.820 0.023 0.000 1.898 295 A HA -0.175 4.154 4.320 0.015 0.000 0.216 295 A C 2.077 179.551 177.584 -0.183 0.000 1.181 295 A CA 1.597 53.579 52.037 -0.091 0.000 0.620 295 A CB -0.723 18.267 19.000 -0.017 0.000 0.819 295 A HN 0.383 nan 8.150 nan 0.000 0.442 296 E N -0.248 119.878 120.200 -0.124 0.000 2.130 296 E HA -0.179 4.180 4.350 0.015 0.000 0.196 296 E C 2.152 178.620 176.600 -0.220 0.000 0.998 296 E CA 1.118 57.446 56.400 -0.120 0.000 0.806 296 E CB -0.758 28.950 29.700 0.014 0.000 0.738 296 E HN 0.597 nan 8.360 nan 0.000 0.459 297 G N 1.128 109.750 108.800 -0.297 0.000 2.505 297 G HA2 -0.307 3.662 3.960 0.015 0.000 0.220 297 G HA3 -0.307 3.662 3.960 0.015 0.000 0.220 297 G C 1.487 175.881 174.900 -0.844 0.000 1.145 297 G CA 1.190 45.999 45.100 -0.485 0.000 0.761 297 G HN 0.223 nan 8.290 nan 0.000 0.571 298 N N -0.057 118.132 118.700 -0.851 0.000 2.351 298 N HA 0.055 4.804 4.740 0.015 0.000 0.254 298 N C 0.192 175.409 175.510 -0.489 0.000 1.241 298 N CA -0.390 52.153 53.050 -0.845 0.000 0.883 298 N CB -0.318 37.550 38.487 -1.031 0.000 1.202 298 N HN 0.109 nan 8.380 nan 0.000 0.512 299 N N 0.616 119.116 118.700 -0.333 0.000 2.740 299 N HA -0.189 4.560 4.740 0.015 0.000 0.248 299 N C -0.960 174.409 175.510 -0.234 0.000 1.062 299 N CA 0.968 53.891 53.050 -0.211 0.000 0.704 299 N CB -0.950 37.474 38.487 -0.104 0.000 0.968 299 N HN 0.653 nan 8.380 nan 0.000 0.547 300 E N -0.708 119.324 120.200 -0.280 0.000 2.259 300 E HA 0.417 4.776 4.350 0.015 0.000 0.257 300 E C -0.432 176.034 176.600 -0.223 0.000 0.998 300 E CA -0.699 55.565 56.400 -0.226 0.000 0.866 300 E CB 0.762 30.350 29.700 -0.186 0.000 1.220 300 E HN 0.102 nan 8.360 nan 0.000 0.415 301 Y N 0.226 120.528 120.300 0.004 0.000 2.310 301 Y HA 0.255 4.816 4.550 0.019 0.000 0.326 301 Y C -2.029 173.881 175.900 0.017 0.000 1.151 301 Y CA -2.367 55.739 58.100 0.010 0.000 1.195 301 Y CB 0.401 38.871 38.460 0.016 0.000 1.210 301 Y HN 0.268 nan 8.280 nan 0.000 0.483 302 P HA -0.046 nan 4.420 nan 0.000 0.270 302 P C 0.662 178.037 177.300 0.125 0.000 1.223 302 P CA -0.003 63.177 63.100 0.133 0.000 0.785 302 P CB 0.756 32.500 31.700 0.073 0.000 0.923 303 V N -0.962 119.018 119.914 0.111 0.000 3.235 303 V HA 0.086 4.215 4.120 0.015 0.000 0.259 303 V C 0.859 176.968 176.094 0.025 0.000 1.133 303 V CA 0.984 63.318 62.300 0.056 0.000 1.128 303 V CB -0.674 31.169 31.823 0.033 0.000 0.757 303 V HN 0.247 nan 8.190 nan 0.000 0.469 304 I N 2.519 123.110 120.570 0.035 0.000 2.325 304 I HA 0.458 4.637 4.170 0.015 0.000 0.291 304 I C -2.417 173.702 176.117 0.003 0.000 1.019 304 I CA -2.970 58.337 61.300 0.011 0.000 1.302 304 I CB 0.363 38.369 38.000 0.010 0.000 1.401 304 I HN 0.140 nan 8.210 nan 0.000 0.485 305 P HA 0.206 nan 4.420 nan 0.000 0.266 305 P C 0.907 178.199 177.300 -0.013 0.000 1.195 305 P CA 0.635 63.725 63.100 -0.015 0.000 0.768 305 P CB 0.703 32.388 31.700 -0.024 0.000 0.838 306 G N 0.994 109.787 108.800 -0.012 0.000 2.241 306 G HA2 -0.226 3.743 3.960 0.015 0.000 0.244 306 G HA3 -0.226 3.743 3.960 0.015 0.000 0.244 306 G C 0.103 174.993 174.900 -0.017 0.000 0.998 306 G CA -0.130 44.962 45.100 -0.013 0.000 0.621 306 G HN 0.540 nan 8.290 nan 0.000 0.519 307 V N 3.275 123.178 119.914 -0.018 0.000 2.508 307 V HA 0.375 4.504 4.120 0.015 0.000 0.281 307 V C -1.267 174.805 176.094 -0.036 0.000 1.041 307 V CA -0.933 61.345 62.300 -0.036 0.000 1.016 307 V CB 1.030 32.831 31.823 -0.037 0.000 0.984 307 V HN 0.185 nan 8.190 nan 0.000 0.478 308 P HA 0.156 nan 4.420 nan 0.000 0.265 308 P C -0.373 176.897 177.300 -0.051 0.000 1.193 308 P CA 0.273 63.344 63.100 -0.050 0.000 0.765 308 P CB 0.395 32.053 31.700 -0.071 0.000 0.823 309 I N 1.735 122.297 120.570 -0.013 0.000 2.488 309 I HA 0.165 4.344 4.170 0.015 0.000 0.299 309 I C 0.969 177.070 176.117 -0.027 0.000 0.984 309 I CA -0.754 60.541 61.300 -0.008 0.000 1.250 309 I CB 0.792 38.829 38.000 0.063 0.000 1.389 309 I HN 0.347 nan 8.210 nan 0.000 0.488 310 D N 7.129 127.494 120.400 -0.058 0.000 2.533 310 D HA -0.037 4.612 4.640 0.015 0.000 0.236 310 D C -1.730 174.565 176.300 -0.008 0.000 1.137 310 D CA -0.885 53.090 54.000 -0.041 0.000 0.867 310 D CB 1.490 42.251 40.800 -0.065 0.000 1.170 310 D HN 0.210 nan 8.370 nan 0.000 0.474 311 P HA -0.149 nan 4.420 nan 0.000 0.215 311 P C 1.675 178.994 177.300 0.032 0.000 1.153 311 P CA 0.508 63.619 63.100 0.018 0.000 0.853 311 P CB 0.210 31.919 31.700 0.015 0.000 0.788 312 V N -0.312 119.625 119.914 0.037 0.000 2.295 312 V HA -0.216 3.913 4.120 0.015 0.000 0.246 312 V C 2.458 178.645 176.094 0.154 0.000 1.049 312 V CA 1.651 63.993 62.300 0.069 0.000 1.024 312 V CB -1.299 30.564 31.823 0.066 0.000 0.648 312 V HN 0.050 nan 8.190 nan 0.000 0.447 313 L N 1.041 122.336 121.223 0.119 0.000 2.056 313 L HA -0.036 4.314 4.340 0.015 0.000 0.207 313 L C 2.420 179.422 176.870 0.218 0.000 1.078 313 L CA 2.351 57.283 54.840 0.154 0.000 0.749 313 L CB -0.972 41.023 42.059 -0.106 0.000 0.901 313 L HN 0.210 nan 8.230 nan 0.000 0.433 314 A N -0.506 122.389 122.820 0.124 0.000 2.019 314 A HA -0.035 4.294 4.320 0.015 0.000 0.219 314 A C 2.356 180.016 177.584 0.126 0.000 1.164 314 A CA 1.409 53.526 52.037 0.134 0.000 0.644 314 A CB -1.038 18.008 19.000 0.076 0.000 0.805 314 A HN 0.568 nan 8.150 nan 0.000 0.449 315 A N -1.506 121.362 122.820 0.079 0.000 2.172 315 A HA -0.106 4.223 4.320 0.015 0.000 0.216 315 A C 1.723 179.282 177.584 -0.042 0.000 1.154 315 A CA 1.019 53.052 52.037 -0.007 0.000 0.701 315 A CB -0.793 18.165 19.000 -0.070 0.000 0.789 315 A HN 0.673 nan 8.150 nan 0.000 0.465 316 H N -0.464 118.708 119.070 0.168 0.000 2.551 316 H HA 0.274 4.838 4.556 0.014 0.000 0.266 316 H C 1.265 176.768 175.328 0.292 0.000 0.977 316 H CA 0.875 57.066 56.048 0.238 0.000 1.163 316 H CB 0.061 29.999 29.762 0.293 0.000 1.381 316 H HN 0.631 nan 8.280 nan 0.000 0.581 317 G N -0.440 108.512 108.800 0.254 0.000 2.541 317 G HA2 -0.030 3.939 3.960 0.015 0.000 0.686 317 G HA3 -0.030 3.939 3.960 0.015 0.000 0.686 317 G C -0.548 174.347 174.900 -0.007 0.000 1.286 317 G CA -0.402 44.758 45.100 0.099 0.000 0.894 317 G HN 0.537 nan 8.290 nan 0.000 0.575 318 Q N -0.709 119.028 119.800 -0.104 0.000 2.311 318 Q HA 0.617 4.966 4.340 0.015 0.000 0.272 318 Q C 0.677 176.436 176.000 -0.402 0.000 1.012 318 Q CA 0.417 56.117 55.803 -0.173 0.000 0.891 318 Q CB 1.097 29.750 28.738 -0.141 0.000 1.201 318 Q HN 2.156 nan 8.270 nan 0.000 0.391 319 L N 1.907 122.862 121.223 -0.447 0.000 2.410 319 L HA 0.284 4.633 4.340 0.015 0.000 0.273 319 L C -0.202 176.392 176.870 -0.461 0.000 1.144 319 L CA 0.588 55.027 54.840 -0.668 0.000 0.863 319 L CB 0.704 42.222 42.059 -0.901 0.000 1.140 319 L HN 0.699 nan 8.230 nan 0.000 0.463 320 K N 5.214 125.352 120.400 -0.437 0.000 2.423 320 K HA 0.456 4.785 4.320 0.015 0.000 0.234 320 K C 0.083 176.556 176.600 -0.211 0.000 1.051 320 K CA -0.374 55.751 56.287 -0.270 0.000 1.021 320 K CB 0.975 33.340 32.500 -0.225 0.000 1.474 320 K HN 0.854 nan 8.250 nan 0.000 0.474 321 G N 1.286 109.969 108.800 -0.194 0.000 2.444 321 G HA2 -0.014 3.955 3.960 0.015 0.000 0.268 321 G HA3 -0.014 3.955 3.960 0.015 0.000 0.268 321 G C -0.436 174.409 174.900 -0.092 0.000 1.203 321 G CA -0.384 44.632 45.100 -0.140 0.000 0.835 321 G HN 0.485 nan 8.290 nan 0.000 0.543 322 D N 1.752 122.120 120.400 -0.054 0.000 2.487 322 D HA 0.013 4.662 4.640 0.015 0.000 0.243 322 D C -0.901 175.365 176.300 -0.058 0.000 1.154 322 D CA -1.293 52.684 54.000 -0.038 0.000 0.876 322 D CB 1.620 42.421 40.800 0.002 0.000 1.161 322 D HN 0.125 nan 8.370 nan 0.000 0.478 323 P HA -0.000 nan 4.420 nan 0.000 0.242 323 P C 0.716 177.984 177.300 -0.053 0.000 1.197 323 P CA -0.312 62.754 63.100 -0.058 0.000 0.765 323 P CB 0.081 31.748 31.700 -0.055 0.000 0.936 324 L N 1.537 122.732 121.223 -0.047 0.000 2.578 324 L HA 0.014 4.363 4.340 0.015 0.000 0.279 324 L C 0.553 177.402 176.870 -0.036 0.000 1.227 324 L CA 0.250 55.067 54.840 -0.038 0.000 0.900 324 L CB -0.502 41.542 42.059 -0.025 0.000 1.144 324 L HN -0.057 nan 8.230 nan 0.000 0.496 325 N N 3.325 122.001 118.700 -0.040 0.000 2.483 325 N HA -0.028 4.721 4.740 0.015 0.000 0.264 325 N C 1.096 176.601 175.510 -0.007 0.000 1.197 325 N CA 0.424 53.442 53.050 -0.053 0.000 0.927 325 N CB 1.252 39.678 38.487 -0.101 0.000 1.065 325 N HN 0.667 nan 8.380 nan 0.000 0.461 326 V N 1.683 121.614 119.914 0.029 0.000 3.078 326 V HA -0.141 3.988 4.120 0.015 0.000 0.265 326 V C 2.147 178.381 176.094 0.234 0.000 1.122 326 V CA 1.668 64.039 62.300 0.119 0.000 1.141 326 V CB -1.096 30.816 31.823 0.148 0.000 0.735 326 V HN 0.719 nan 8.190 nan 0.000 0.498 327 S N 0.663 116.459 115.700 0.161 0.000 2.442 327 S HA -0.202 4.277 4.470 0.015 0.000 0.236 327 S C 1.758 176.436 174.600 0.130 0.000 1.007 327 S CA 1.461 59.783 58.200 0.203 0.000 0.965 327 S CB -1.013 62.074 63.200 -0.188 0.000 0.773 327 S HN 0.694 nan 8.310 nan 0.000 0.504 328 N N 1.815 120.564 118.700 0.083 0.000 2.309 328 N HA 0.057 4.806 4.740 0.015 0.000 0.182 328 N C 1.650 177.237 175.510 0.129 0.000 1.018 328 N CA 1.177 54.296 53.050 0.116 0.000 0.876 328 N CB -0.389 38.189 38.487 0.152 0.000 0.972 328 N HN 0.493 nan 8.380 nan 0.000 0.434 329 L N -0.099 121.189 121.223 0.108 0.000 2.093 329 L HA -0.054 4.295 4.340 0.015 0.000 0.208 329 L C 2.490 179.316 176.870 -0.072 0.000 1.085 329 L CA 1.337 56.223 54.840 0.076 0.000 0.755 329 L CB -0.873 41.261 42.059 0.125 0.000 0.904 329 L HN 0.159 nan 8.230 nan 0.000 0.435 330 G N -0.253 108.481 108.800 -0.110 0.000 2.396 330 G HA2 -0.210 3.759 3.960 0.015 0.000 0.214 330 G HA3 -0.210 3.759 3.960 0.015 0.000 0.214 330 G C 1.743 175.902 174.900 -1.234 0.000 1.166 330 G CA 0.374 45.116 45.100 -0.595 0.000 0.793 330 G HN 0.217 nan 8.290 nan 0.000 0.533 331 R N -0.612 119.575 120.500 -0.521 0.000 2.096 331 R HA -0.147 4.202 4.340 0.015 0.000 0.240 331 R C 1.333 177.259 176.300 -0.623 0.000 1.139 331 R CA 1.470 57.294 56.100 -0.460 0.000 0.952 331 R CB -0.354 29.707 30.300 -0.398 0.000 0.854 331 R HN 0.449 nan 8.270 nan 0.000 0.436 332 Y N 0.327 120.456 120.300 -0.285 0.000 2.571 332 Y HA 0.142 4.700 4.550 0.015 0.000 0.275 332 Y C 1.928 177.659 175.900 -0.282 0.000 1.179 332 Y CA -0.161 57.813 58.100 -0.211 0.000 1.242 332 Y CB 0.037 38.428 38.460 -0.116 0.000 1.126 332 Y HN 0.233 nan 8.280 nan 0.000 0.524 333 Q N 1.236 120.775 119.800 -0.435 0.000 2.061 333 Q HA -0.176 4.173 4.340 0.015 0.000 0.204 333 Q C -0.791 175.071 176.000 -0.230 0.000 0.984 333 Q CA 1.999 57.552 55.803 -0.418 0.000 0.846 333 Q CB -0.630 27.661 28.738 -0.745 0.000 0.902 333 Q HN 0.288 nan 8.270 nan 0.000 0.421 334 P HA -0.111 nan 4.420 nan 0.000 0.217 334 P C 0.074 177.378 177.300 0.007 0.000 1.150 334 P CA 1.695 64.788 63.100 -0.013 0.000 0.832 334 P CB -0.115 31.631 31.700 0.077 0.000 0.787 335 D N -0.969 119.446 120.400 0.025 0.000 2.117 335 D HA -0.121 4.528 4.640 0.015 0.000 0.197 335 D C 1.981 178.302 176.300 0.035 0.000 0.987 335 D CA 1.351 55.390 54.000 0.064 0.000 0.829 335 D CB -0.885 40.006 40.800 0.151 0.000 0.961 335 D HN 0.072 nan 8.370 nan 0.000 0.460 336 S N 0.126 115.830 115.700 0.008 0.000 2.368 336 S HA -0.104 4.375 4.470 0.015 0.000 0.224 336 S C 2.120 176.687 174.600 -0.055 0.000 1.029 336 S CA 0.989 59.178 58.200 -0.019 0.000 0.988 336 S CB -0.378 62.794 63.200 -0.048 0.000 0.838 336 S HN 0.381 nan 8.310 nan 0.000 0.462 337 A N 1.905 124.689 122.820 -0.061 0.000 1.902 337 A HA -0.118 4.211 4.320 0.015 0.000 0.217 337 A C 2.073 179.637 177.584 -0.034 0.000 1.181 337 A CA 1.674 53.670 52.037 -0.068 0.000 0.623 337 A CB -0.556 18.419 19.000 -0.041 0.000 0.818 337 A HN 0.459 nan 8.150 nan 0.000 0.443 338 R N -0.356 120.142 120.500 -0.004 0.000 2.073 338 R HA -0.050 4.299 4.340 0.015 0.000 0.234 338 R C 1.964 178.275 176.300 0.019 0.000 1.134 338 R CA 1.650 57.759 56.100 0.014 0.000 0.952 338 R CB -0.384 29.933 30.300 0.028 0.000 0.850 338 R HN 0.496 nan 8.270 nan 0.000 0.433 339 L N 0.077 121.314 121.223 0.024 0.000 2.109 339 L HA -0.121 4.228 4.340 0.015 0.000 0.207 339 L C 2.637 179.534 176.870 0.046 0.000 1.086 339 L CA 1.185 56.050 54.840 0.041 0.000 0.760 339 L CB -0.241 41.854 42.059 0.060 0.000 0.910 339 L HN 0.354 nan 8.230 nan 0.000 0.437 340 M N -0.656 118.953 119.600 0.016 0.000 2.117 340 M HA -0.206 4.283 4.480 0.015 0.000 0.262 340 M C 1.947 178.285 176.300 0.064 0.000 1.065 340 M CA 1.584 56.903 55.300 0.030 0.000 1.114 340 M CB -0.451 32.025 32.600 -0.208 0.000 1.361 340 M HN 0.315 nan 8.290 nan 0.000 0.408 341 N N 0.014 118.726 118.700 0.019 0.000 2.216 341 N HA -0.164 4.586 4.740 0.015 0.000 0.183 341 N C 1.627 177.164 175.510 0.046 0.000 1.017 341 N CA 1.056 54.128 53.050 0.037 0.000 0.861 341 N CB -0.243 38.253 38.487 0.015 0.000 0.986 341 N HN 0.471 nan 8.380 nan 0.000 0.428 342 E N 1.237 121.459 120.200 0.037 0.000 2.070 342 E HA -0.159 4.200 4.350 0.015 0.000 0.197 342 E C 1.760 178.378 176.600 0.030 0.000 1.004 342 E CA 1.500 57.919 56.400 0.032 0.000 0.805 342 E CB 0.152 29.870 29.700 0.030 0.000 0.744 342 E HN 0.229 nan 8.360 nan 0.000 0.451 343 V N -2.799 117.138 119.914 0.039 0.000 3.573 343 V HA 0.293 4.422 4.120 0.015 0.000 0.270 343 V C 1.196 177.298 176.094 0.013 0.000 1.221 343 V CA 0.851 63.160 62.300 0.015 0.000 1.163 343 V CB -0.139 31.684 31.823 -0.001 0.000 0.847 343 V HN 0.365 nan 8.190 nan 0.000 0.468 344 G N -1.245 107.592 108.800 0.063 0.000 2.142 344 G HA2 -0.285 3.684 3.960 0.015 0.000 0.225 344 G HA3 -0.285 3.684 3.960 0.015 0.000 0.225 344 G C -0.313 174.688 174.900 0.167 0.000 1.015 344 G CA 0.089 45.237 45.100 0.080 0.000 0.716 344 G HN 0.814 nan 8.290 nan 0.000 0.508 345 W N 2.918 124.221 121.300 0.004 0.000 2.546 345 W HA 0.556 5.225 4.660 0.014 0.000 0.323 345 W C 0.535 177.121 176.519 0.111 0.000 1.272 345 W CA -0.762 56.656 57.345 0.122 0.000 1.404 345 W CB -0.097 29.426 29.460 0.106 0.000 1.411 345 W HN 0.465 nan 8.180 nan 0.000 0.480 346 Q N 0.000 120.100 119.800 0.500 0.000 2.315 346 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 346 Q CA 0.000 55.975 55.803 0.287 0.000 1.022 346 Q CB 0.000 28.855 28.738 0.195 0.000 1.108 346 Q HN 0.000 nan 8.270 nan 0.000 0.481