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 1ktk_1_C DATA FIRST_RESID 1 DATA SEQUENCE DSKKDISNVK SDLLYAYTIT PYDYKDCRVN FSTTHTLNID TQKYRGKDYY DATA SEQUENCE ISSEMSYEAS QKFKRDDHVD VFGLFYILNS HTGEYIYGGI TPAQNNKVNH DATA SEQUENCE KLLGNLFISG ESQQNLNNKI ILEKDIVTFQ EIDFKIRKYL MDNYKIYDAT DATA SEQUENCE SPYVSGRIEI GTKDGKHEQI DLFDSPNEGT RSDIFAKYKD NRIINMKNFS DATA SEQUENCE HFDIYLEK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.002 54.000 0.003 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 S N 1.544 117.246 115.700 0.003 0.000 2.061 2 S HA -0.317 4.488 4.470 0.559 0.000 0.236 2 S C 1.260 175.860 174.600 0.000 0.000 1.096 2 S CA 2.341 60.541 58.200 0.000 0.000 1.537 2 S CB -1.147 62.052 63.200 -0.002 0.000 1.961 2 S HN 0.624 nan 8.310 nan 0.000 0.571 3 K N 1.218 121.619 120.400 0.001 0.000 1.969 3 K HA 0.212 4.868 4.320 0.559 0.000 0.216 3 K C 0.892 177.494 176.600 0.003 0.000 1.048 3 K CA 2.394 58.681 56.287 0.001 0.000 0.948 3 K CB -0.232 32.269 32.500 0.002 0.000 0.726 3 K HN 0.779 nan 8.250 nan 0.000 0.442 4 K N 0.950 121.355 120.400 0.009 0.000 2.670 4 K HA 0.324 4.980 4.320 0.559 0.000 0.274 4 K C -1.535 175.079 176.600 0.023 0.000 1.068 4 K CA -0.664 55.632 56.287 0.015 0.000 0.967 4 K CB 0.755 33.265 32.500 0.016 0.000 1.297 4 K HN 0.165 nan 8.250 nan 0.000 0.477 5 D N 0.493 120.910 120.400 0.029 0.000 2.758 5 D HA 0.484 5.459 4.640 0.559 0.000 0.262 5 D C 1.278 177.610 176.300 0.054 0.000 1.113 5 D CA -0.746 53.275 54.000 0.035 0.000 1.114 5 D CB 1.400 42.216 40.800 0.026 0.000 1.363 5 D HN 0.338 nan 8.370 nan 0.000 0.617 6 I N 0.167 120.771 120.570 0.057 0.000 2.036 6 I HA -0.136 4.370 4.170 0.559 0.000 0.231 6 I C 0.856 177.036 176.117 0.106 0.000 1.044 6 I CA 1.416 62.767 61.300 0.085 0.000 1.315 6 I CB -0.587 37.453 38.000 0.068 0.000 1.051 6 I HN 0.177 nan 8.210 nan 0.000 0.391 7 S N 0.356 116.107 115.700 0.084 0.000 2.641 7 S HA 0.033 4.838 4.470 0.559 0.000 0.251 7 S C 0.759 175.394 174.600 0.059 0.000 1.332 7 S CA 0.584 58.834 58.200 0.083 0.000 0.968 7 S CB 0.295 63.534 63.200 0.064 0.000 0.987 7 S HN 0.555 nan 8.310 nan 0.000 0.587 8 N N -2.176 116.550 118.700 0.043 0.000 2.900 8 N HA -0.196 4.880 4.740 0.559 0.000 0.240 8 N C 0.382 175.898 175.510 0.011 0.000 0.953 8 N CA 0.755 53.815 53.050 0.017 0.000 0.950 8 N CB -0.990 37.503 38.487 0.010 0.000 1.102 8 N HN 0.196 nan 8.380 nan 0.000 0.593 9 V N -0.604 119.331 119.914 0.036 0.000 2.854 9 V HA 0.104 4.559 4.120 0.559 0.000 0.236 9 V C 2.235 178.322 176.094 -0.011 0.000 1.157 9 V CA 1.883 64.199 62.300 0.027 0.000 1.187 9 V CB -0.230 31.649 31.823 0.095 0.000 0.949 9 V HN 0.350 nan 8.190 nan 0.000 0.488 10 K N 0.897 121.353 120.400 0.093 0.000 2.585 10 K HA -0.074 4.581 4.320 0.559 0.000 0.194 10 K C 1.825 178.445 176.600 0.034 0.000 1.037 10 K CA 1.614 57.972 56.287 0.119 0.000 0.964 10 K CB -0.771 31.915 32.500 0.310 0.000 0.787 10 K HN 0.767 nan 8.250 nan 0.000 0.488 11 S N -2.803 112.895 115.700 -0.004 0.000 3.039 11 S HA 0.095 4.900 4.470 0.559 0.000 0.251 11 S C 2.139 176.730 174.600 -0.014 0.000 1.064 11 S CA 1.061 59.269 58.200 0.013 0.000 0.822 11 S CB -0.408 62.809 63.200 0.029 0.000 0.802 11 S HN 0.568 nan 8.310 nan 0.000 0.519 12 D N 2.139 122.516 120.400 -0.037 0.000 2.149 12 D HA -0.037 4.939 4.640 0.559 0.000 0.194 12 D C 1.978 178.230 176.300 -0.080 0.000 1.001 12 D CA 1.907 55.880 54.000 -0.044 0.000 0.849 12 D CB -0.886 39.878 40.800 -0.060 0.000 0.939 12 D HN 0.388 nan 8.370 nan 0.000 0.449 13 L N -0.604 120.516 121.223 -0.172 0.000 2.007 13 L HA 0.064 4.739 4.340 0.559 0.000 0.205 13 L C 2.781 179.564 176.870 -0.144 0.000 1.073 13 L CA 1.065 55.754 54.840 -0.252 0.000 0.744 13 L CB -0.416 41.290 42.059 -0.588 0.000 0.898 13 L HN 0.358 nan 8.230 nan 0.000 0.435 14 L N -1.550 119.583 121.223 -0.150 0.000 2.270 14 L HA -0.306 4.370 4.340 0.559 0.000 0.217 14 L C 2.451 179.400 176.870 0.131 0.000 1.107 14 L CA 1.380 56.276 54.840 0.094 0.000 0.772 14 L CB -0.192 41.953 42.059 0.144 0.000 0.902 14 L HN 0.361 nan 8.230 nan 0.000 0.439 15 Y N -0.396 119.876 120.300 -0.047 0.000 2.262 15 Y HA 0.023 4.910 4.550 0.562 0.000 0.295 15 Y C 2.367 178.194 175.900 -0.122 0.000 1.121 15 Y CA 1.013 59.078 58.100 -0.059 0.000 1.144 15 Y CB -0.544 37.864 38.460 -0.086 0.000 1.043 15 Y HN 0.134 nan 8.280 nan 0.000 0.528 16 A N -0.323 122.296 122.820 -0.336 0.000 1.908 16 A HA -0.210 4.445 4.320 0.559 0.000 0.218 16 A C 1.868 179.153 177.584 -0.498 0.000 1.181 16 A CA 2.063 53.705 52.037 -0.658 0.000 0.627 16 A CB -1.304 17.196 19.000 -0.833 0.000 0.818 16 A HN 0.632 nan 8.150 nan 0.000 0.445 17 Y N -0.128 120.183 120.300 0.018 0.000 2.397 17 Y HA 0.046 4.938 4.550 0.570 0.000 0.292 17 Y C 1.572 177.568 175.900 0.160 0.000 1.115 17 Y CA 1.061 59.274 58.100 0.188 0.000 1.208 17 Y CB -0.646 38.008 38.460 0.324 0.000 1.046 17 Y HN 0.091 nan 8.280 nan 0.000 0.552 18 T N 3.033 117.709 114.554 0.204 0.000 4.729 18 T HA 0.120 4.806 4.350 0.559 0.000 0.219 18 T C -0.080 174.647 174.700 0.044 0.000 0.849 18 T CA 0.393 62.583 62.100 0.150 0.000 0.968 18 T CB -1.517 67.419 68.868 0.112 0.000 1.436 18 T HN 0.131 nan 8.240 nan 0.000 1.056 19 I N 1.139 121.745 120.570 0.060 0.000 2.689 19 I HA 0.473 4.979 4.170 0.559 0.000 0.299 19 I C 0.083 176.171 176.117 -0.049 0.000 1.059 19 I CA -0.827 60.422 61.300 -0.085 0.000 1.055 19 I CB 2.208 40.033 38.000 -0.291 0.000 1.243 19 I HN 0.198 nan 8.210 nan 0.000 0.425 20 T N 5.920 120.429 114.554 -0.075 0.000 2.744 20 T HA 0.582 5.267 4.350 0.559 0.000 0.291 20 T C -2.336 172.186 174.700 -0.297 0.000 0.957 20 T CA -1.380 60.671 62.100 -0.081 0.000 1.002 20 T CB 1.032 69.874 68.868 -0.043 0.000 0.919 20 T HN 0.446 nan 8.240 nan 0.000 0.468 21 P HA 0.289 nan 4.420 nan 0.000 0.278 21 P C -1.053 175.813 177.300 -0.724 0.000 1.258 21 P CA -0.683 61.969 63.100 -0.747 0.000 0.811 21 P CB 0.581 31.701 31.700 -0.967 0.000 1.063 22 Y N -0.162 119.731 120.300 -0.678 0.000 2.316 22 Y HA 0.253 5.139 4.550 0.559 0.000 0.331 22 Y C 1.134 176.422 175.900 -1.020 0.000 1.083 22 Y CA 0.064 57.672 58.100 -0.820 0.000 1.206 22 Y CB 0.379 38.466 38.460 -0.622 0.000 1.195 22 Y HN 0.298 nan 8.280 nan 0.000 0.497 23 D N 3.370 123.231 120.400 -0.898 0.000 2.656 23 D HA 0.108 5.084 4.640 0.559 0.000 0.303 23 D C -1.459 174.446 176.300 -0.658 0.000 1.199 23 D CA -0.269 53.363 54.000 -0.614 0.000 0.797 23 D CB -0.078 40.505 40.800 -0.361 0.000 1.170 23 D HN 0.347 nan 8.370 nan 0.000 0.509 24 Y N 0.855 120.918 120.300 -0.394 0.000 2.299 24 Y HA 0.399 5.288 4.550 0.564 0.000 0.326 24 Y C 0.921 176.631 175.900 -0.317 0.000 1.164 24 Y CA -0.325 57.329 58.100 -0.743 0.000 1.234 24 Y CB 1.061 39.128 38.460 -0.656 0.000 1.219 24 Y HN -0.180 nan 8.280 nan 0.000 0.497 25 K N 0.874 121.287 120.400 0.023 0.000 2.375 25 K HA 0.300 4.955 4.320 0.559 0.000 0.249 25 K C -1.126 175.625 176.600 0.251 0.000 0.942 25 K CA -1.055 55.330 56.287 0.162 0.000 0.806 25 K CB 1.895 34.475 32.500 0.134 0.000 1.227 25 K HN 0.614 nan 8.250 nan 0.000 0.430 26 D N 1.158 121.634 120.400 0.127 0.000 2.718 26 D HA -0.148 4.827 4.640 0.559 0.000 0.242 26 D C -1.342 175.008 176.300 0.084 0.000 1.123 26 D CA 0.386 54.420 54.000 0.057 0.000 0.690 26 D CB -1.084 39.713 40.800 -0.005 0.000 1.059 26 D HN 0.488 nan 8.370 nan 0.000 0.429 27 C N 1.408 120.785 119.300 0.128 0.000 2.355 27 C HA 0.605 5.401 4.460 0.559 0.000 0.332 27 C C 0.920 175.991 174.990 0.136 0.000 1.255 27 C CA -0.944 58.151 59.018 0.129 0.000 1.792 27 C CB 1.154 28.964 27.740 0.117 0.000 2.300 27 C HN 0.263 nan 8.230 nan 0.000 0.515 28 R N 1.431 122.023 120.500 0.153 0.000 2.543 28 R HA 0.421 5.097 4.340 0.559 0.000 0.277 28 R C -0.545 175.773 176.300 0.031 0.000 1.074 28 R CA -0.327 55.852 56.100 0.131 0.000 1.076 28 R CB 0.435 30.807 30.300 0.121 0.000 0.993 28 R HN 0.548 nan 8.270 nan 0.000 0.459 29 V N 3.098 123.010 119.914 -0.004 0.000 2.583 29 V HA -0.013 4.443 4.120 0.559 0.000 0.287 29 V C 1.087 177.162 176.094 -0.032 0.000 1.051 29 V CA 0.120 62.394 62.300 -0.044 0.000 1.010 29 V CB 1.219 33.020 31.823 -0.037 0.000 0.988 29 V HN 0.830 nan 8.190 nan 0.000 0.478 30 N N 2.805 121.457 118.700 -0.079 0.000 2.197 30 N HA 0.183 5.259 4.740 0.559 0.000 0.184 30 N C -0.146 175.431 175.510 0.111 0.000 1.030 30 N CA 1.081 54.130 53.050 -0.002 0.000 0.851 30 N CB 0.275 38.750 38.487 -0.020 0.000 1.003 30 N HN 0.698 nan 8.380 nan 0.000 0.430 31 F N -1.492 118.447 119.950 -0.018 0.000 2.807 31 F HA 0.519 5.383 4.527 0.561 0.000 0.316 31 F C -1.609 174.199 175.800 0.013 0.000 1.162 31 F CA -1.416 56.580 58.000 -0.007 0.000 0.910 31 F CB 1.035 40.019 39.000 -0.026 0.000 1.314 31 F HN -0.222 nan 8.300 nan 0.000 0.454 32 S N 0.151 115.987 115.700 0.227 0.000 2.571 32 S HA 0.728 5.533 4.470 0.559 0.000 0.284 32 S C -0.585 174.158 174.600 0.238 0.000 1.128 32 S CA 0.123 58.393 58.200 0.116 0.000 0.970 32 S CB 1.498 64.753 63.200 0.090 0.000 1.039 32 S HN 1.389 nan 8.310 nan 0.000 0.485 33 T N -0.264 114.415 114.554 0.209 0.000 2.960 33 T HA 0.491 5.177 4.350 0.559 0.000 0.279 33 T C 0.734 175.523 174.700 0.148 0.000 1.171 33 T CA 0.096 62.317 62.100 0.201 0.000 0.952 33 T CB 0.278 69.273 68.868 0.211 0.000 2.127 33 T HN 0.529 nan 8.240 nan 0.000 0.573 34 T N -0.840 113.799 114.554 0.141 0.000 3.044 34 T HA 0.315 5.001 4.350 0.559 0.000 0.260 34 T C 1.118 175.859 174.700 0.069 0.000 1.019 34 T CA 0.718 62.911 62.100 0.155 0.000 0.921 34 T CB -0.442 68.564 68.868 0.230 0.000 1.053 34 T HN 0.881 nan 8.240 nan 0.000 0.533 35 H N -0.129 118.976 119.070 0.059 0.000 3.535 35 H HA 0.552 5.443 4.556 0.559 0.000 0.260 35 H C 0.827 176.197 175.328 0.069 0.000 1.173 35 H CA 0.499 56.551 56.048 0.007 0.000 1.168 35 H CB 0.496 30.264 29.762 0.010 0.000 1.568 35 H HN 0.383 nan 8.280 nan 0.000 0.602 36 T N -1.303 113.303 114.554 0.086 0.000 3.041 36 T HA 0.508 5.193 4.350 0.559 0.000 0.321 36 T C -1.615 173.090 174.700 0.007 0.000 1.184 36 T CA -0.607 61.536 62.100 0.073 0.000 1.050 36 T CB 1.546 70.463 68.868 0.080 0.000 1.159 36 T HN 0.529 nan 8.240 nan 0.000 0.469 37 L N 2.900 124.114 121.223 -0.016 0.000 2.307 37 L HA 0.634 5.309 4.340 0.559 0.000 0.284 37 L C -0.346 176.394 176.870 -0.216 0.000 1.023 37 L CA -0.483 54.303 54.840 -0.091 0.000 0.810 37 L CB 1.354 43.418 42.059 0.008 0.000 1.231 37 L HN 0.886 nan 8.230 nan 0.000 0.423 38 N N 5.266 123.691 118.700 -0.460 0.000 2.446 38 N HA 0.388 5.463 4.740 0.559 0.000 0.265 38 N C -1.265 174.041 175.510 -0.339 0.000 0.975 38 N CA -0.326 52.402 53.050 -0.537 0.000 0.928 38 N CB 0.926 38.624 38.487 -1.314 0.000 1.160 38 N HN 0.522 nan 8.380 nan 0.000 0.495 39 I N 1.489 121.960 120.570 -0.164 0.000 2.648 39 I HA 0.194 4.699 4.170 0.559 0.000 0.304 39 I C 0.303 176.398 176.117 -0.038 0.000 1.009 39 I CA -0.737 60.505 61.300 -0.098 0.000 1.114 39 I CB 1.399 39.350 38.000 -0.081 0.000 1.293 39 I HN 0.347 nan 8.210 nan 0.000 0.449 40 D N 2.519 122.908 120.400 -0.018 0.000 2.411 40 D HA 0.138 5.114 4.640 0.559 0.000 0.225 40 D C 0.656 176.947 176.300 -0.015 0.000 1.156 40 D CA -0.191 53.813 54.000 0.006 0.000 0.874 40 D CB 0.723 41.535 40.800 0.020 0.000 1.034 40 D HN 0.645 nan 8.370 nan 0.000 0.502 41 T N 0.481 114.984 114.554 -0.085 0.000 3.206 41 T HA -0.045 4.640 4.350 0.559 0.000 0.253 41 T C 1.378 176.016 174.700 -0.102 0.000 1.042 41 T CA -0.227 61.759 62.100 -0.190 0.000 0.931 41 T CB -0.148 68.309 68.868 -0.685 0.000 1.029 41 T HN 0.493 nan 8.240 nan 0.000 0.564 42 Q N 2.018 121.800 119.800 -0.029 0.000 2.437 42 Q HA -0.106 4.569 4.340 0.559 0.000 0.210 42 Q C 1.860 177.818 176.000 -0.069 0.000 0.972 42 Q CA 0.933 56.727 55.803 -0.015 0.000 0.903 42 Q CB -0.495 28.261 28.738 0.030 0.000 0.967 42 Q HN 0.765 nan 8.270 nan 0.000 0.486 43 K N -0.969 119.358 120.400 -0.123 0.000 2.305 43 K HA -0.058 4.597 4.320 0.559 0.000 0.199 43 K C 0.752 177.177 176.600 -0.291 0.000 1.047 43 K CA 0.757 56.906 56.287 -0.230 0.000 0.976 43 K CB -0.045 32.255 32.500 -0.334 0.000 0.765 43 K HN 0.145 nan 8.250 nan 0.000 0.474 44 Y N 0.442 120.661 120.300 -0.135 0.000 2.441 44 Y HA 0.241 5.128 4.550 0.561 0.000 0.288 44 Y C 1.888 177.671 175.900 -0.195 0.000 1.118 44 Y CA 0.234 58.255 58.100 -0.132 0.000 1.215 44 Y CB 0.622 38.992 38.460 -0.150 0.000 1.118 44 Y HN -0.112 nan 8.280 nan 0.000 0.547 45 R N 0.227 120.633 120.500 -0.155 0.000 2.565 45 R HA 0.322 4.998 4.340 0.559 0.000 0.347 45 R C -0.208 175.751 176.300 -0.568 0.000 1.010 45 R CA 0.516 56.366 56.100 -0.417 0.000 1.126 45 R CB 0.521 30.458 30.300 -0.606 0.000 1.331 45 R HN 0.393 nan 8.270 nan 0.000 0.552 46 G N 2.140 110.798 108.800 -0.238 0.000 2.719 46 G HA2 -0.250 4.045 3.960 0.559 0.000 0.686 46 G HA3 -0.250 4.045 3.960 0.559 0.000 0.686 46 G C -0.615 174.347 174.900 0.104 0.000 1.201 46 G CA -0.410 44.626 45.100 -0.105 0.000 0.768 46 G HN 0.242 nan 8.290 nan 0.000 0.629 47 K N 1.040 121.494 120.400 0.089 0.000 2.604 47 K HA 0.031 4.687 4.320 0.559 0.000 0.278 47 K C 0.803 177.495 176.600 0.153 0.000 0.975 47 K CA 1.644 57.991 56.287 0.100 0.000 1.066 47 K CB -0.136 32.397 32.500 0.055 0.000 0.840 47 K HN 0.859 nan 8.250 nan 0.000 0.491 48 D N 0.513 120.958 120.400 0.076 0.000 2.811 48 D HA -0.240 4.736 4.640 0.559 0.000 0.231 48 D C -1.220 175.053 176.300 -0.044 0.000 1.157 48 D CA 1.119 55.129 54.000 0.017 0.000 0.716 48 D CB -0.992 39.784 40.800 -0.040 0.000 1.077 48 D HN 0.359 nan 8.370 nan 0.000 0.428 49 Y N -0.014 120.263 120.300 -0.038 0.000 2.342 49 Y HA 0.513 5.398 4.550 0.559 0.000 0.334 49 Y C 0.397 176.248 175.900 -0.082 0.000 1.067 49 Y CA -0.699 57.326 58.100 -0.125 0.000 1.128 49 Y CB 0.939 39.280 38.460 -0.197 0.000 1.200 49 Y HN 0.065 nan 8.280 nan 0.000 0.464 50 Y N 0.897 121.118 120.300 -0.130 0.000 2.715 50 Y HA 0.802 5.688 4.550 0.559 0.000 0.331 50 Y C -1.839 173.924 175.900 -0.229 0.000 1.197 50 Y CA -1.783 56.214 58.100 -0.171 0.000 1.079 50 Y CB 1.141 39.508 38.460 -0.154 0.000 1.298 50 Y HN 0.253 nan 8.280 nan 0.000 0.477 51 I N 1.617 122.143 120.570 -0.075 0.000 2.509 51 I HA 0.344 4.850 4.170 0.559 0.000 0.293 51 I C -0.836 175.260 176.117 -0.034 0.000 1.020 51 I CA -0.534 60.657 61.300 -0.182 0.000 1.088 51 I CB 1.995 39.912 38.000 -0.138 0.000 1.267 51 I HN 0.766 nan 8.210 nan 0.000 0.430 52 S N 4.179 119.794 115.700 -0.143 0.000 2.532 52 S HA 0.239 5.044 4.470 0.559 0.000 0.256 52 S C -0.244 174.308 174.600 -0.080 0.000 1.298 52 S CA -0.260 57.869 58.200 -0.118 0.000 1.166 52 S CB 0.475 63.555 63.200 -0.201 0.000 1.022 52 S HN 0.620 nan 8.310 nan 0.000 0.480 53 S N 3.357 119.046 115.700 -0.020 0.000 2.481 53 S HA 0.207 5.012 4.470 0.559 0.000 0.276 53 S C -0.069 174.616 174.600 0.141 0.000 1.247 53 S CA -0.378 57.867 58.200 0.075 0.000 1.053 53 S CB 0.395 63.632 63.200 0.061 0.000 0.925 53 S HN 0.801 nan 8.310 nan 0.000 0.491 54 E N 5.656 126.022 120.200 0.278 0.000 2.014 54 E HA 0.345 5.030 4.350 0.559 0.000 0.275 54 E C -0.287 176.506 176.600 0.321 0.000 0.997 54 E CA -0.259 56.340 56.400 0.331 0.000 0.804 54 E CB 0.457 30.458 29.700 0.502 0.000 1.090 54 E HN 0.672 nan 8.360 nan 0.000 0.401 55 M N 1.541 121.248 119.600 0.178 0.000 2.823 55 M HA 0.338 5.153 4.480 0.559 0.000 0.282 55 M C 0.448 176.756 176.300 0.013 0.000 1.177 55 M CA -0.915 54.458 55.300 0.122 0.000 0.871 55 M CB 1.589 34.271 32.600 0.138 0.000 1.595 55 M HN 0.475 nan 8.290 nan 0.000 0.524 56 S N -1.209 114.489 115.700 -0.004 0.000 2.681 56 S HA 0.291 5.097 4.470 0.559 0.000 0.270 56 S C 0.605 175.161 174.600 -0.073 0.000 1.209 56 S CA -0.530 57.618 58.200 -0.086 0.000 0.988 56 S CB 0.327 63.526 63.200 -0.002 0.000 1.006 56 S HN 0.623 nan 8.310 nan 0.000 0.558 57 Y N 0.763 121.092 120.300 0.049 0.000 2.097 57 Y HA -0.150 4.736 4.550 0.559 0.000 0.282 57 Y C 2.689 178.611 175.900 0.038 0.000 1.152 57 Y CA 1.968 60.094 58.100 0.044 0.000 1.136 57 Y CB -0.563 37.916 38.460 0.032 0.000 0.975 57 Y HN 0.705 nan 8.280 nan 0.000 0.498 58 E N 0.101 120.421 120.200 0.199 0.000 2.097 58 E HA -0.256 4.430 4.350 0.559 0.000 0.196 58 E C 2.128 178.772 176.600 0.073 0.000 1.000 58 E CA 1.531 57.999 56.400 0.113 0.000 0.804 58 E CB -0.320 29.433 29.700 0.089 0.000 0.740 58 E HN 0.488 nan 8.360 nan 0.000 0.454 59 A N 0.580 123.447 122.820 0.078 0.000 2.147 59 A HA 0.005 4.661 4.320 0.559 0.000 0.211 59 A C 2.052 179.686 177.584 0.085 0.000 1.160 59 A CA 0.761 52.840 52.037 0.070 0.000 0.781 59 A CB -0.220 18.847 19.000 0.112 0.000 0.842 59 A HN 0.261 nan 8.150 nan 0.000 0.475 60 S N 0.412 116.170 115.700 0.097 0.000 2.515 60 S HA -0.167 4.638 4.470 0.559 0.000 0.231 60 S C 1.620 176.275 174.600 0.091 0.000 0.987 60 S CA 0.921 59.188 58.200 0.112 0.000 0.936 60 S CB -0.407 62.858 63.200 0.109 0.000 0.766 60 S HN 0.801 nan 8.310 nan 0.000 0.528 61 Q N 0.515 120.344 119.800 0.050 0.000 2.356 61 Q HA 0.290 4.965 4.340 0.559 0.000 0.205 61 Q C 1.826 177.791 176.000 -0.059 0.000 0.901 61 Q CA 0.108 55.923 55.803 0.020 0.000 0.938 61 Q CB -0.203 28.551 28.738 0.027 0.000 1.081 61 Q HN 0.564 nan 8.270 nan 0.000 0.517 62 K N 0.505 120.805 120.400 -0.167 0.000 2.057 62 K HA 0.000 4.656 4.320 0.559 0.000 0.206 62 K C -0.404 175.884 176.600 -0.520 0.000 1.050 62 K CA 0.772 56.800 56.287 -0.431 0.000 0.935 62 K CB 0.233 32.285 32.500 -0.748 0.000 0.715 62 K HN 0.045 nan 8.250 nan 0.000 0.439 63 F N 0.110 120.081 119.950 0.034 0.000 2.541 63 F HA 0.511 5.372 4.527 0.557 0.000 0.331 63 F C -0.229 175.581 175.800 0.017 0.000 1.057 63 F CA -0.789 57.225 58.000 0.023 0.000 0.975 63 F CB 1.893 40.906 39.000 0.021 0.000 1.246 63 F HN -0.246 nan 8.300 nan 0.000 0.484 64 K N -0.571 119.957 120.400 0.213 0.000 2.617 64 K HA 0.392 5.048 4.320 0.559 0.000 0.293 64 K C -1.267 175.380 176.600 0.079 0.000 1.034 64 K CA -1.429 54.930 56.287 0.119 0.000 0.884 64 K CB 1.862 34.413 32.500 0.086 0.000 1.541 64 K HN 0.556 nan 8.250 nan 0.000 0.409 65 R N 1.240 121.779 120.500 0.065 0.000 2.442 65 R HA -0.221 4.455 4.340 0.559 0.000 0.274 65 R C -0.868 175.440 176.300 0.012 0.000 0.944 65 R CA 1.776 57.903 56.100 0.046 0.000 1.097 65 R CB -0.369 29.964 30.300 0.055 0.000 0.847 65 R HN 0.691 nan 8.270 nan 0.000 0.430 66 D N 0.653 121.049 120.400 -0.008 0.000 2.860 66 D HA -0.202 4.774 4.640 0.559 0.000 0.229 66 D C -0.988 175.223 176.300 -0.148 0.000 1.169 66 D CA 1.908 55.871 54.000 -0.062 0.000 0.737 66 D CB -0.742 40.024 40.800 -0.057 0.000 1.080 66 D HN 0.574 nan 8.370 nan 0.000 0.424 67 D N -0.104 120.248 120.400 -0.079 0.000 2.255 67 D HA 0.160 5.135 4.640 0.559 0.000 0.249 67 D C 0.398 176.660 176.300 -0.063 0.000 1.078 67 D CA -0.011 53.947 54.000 -0.069 0.000 0.896 67 D CB 0.515 41.360 40.800 0.076 0.000 1.194 67 D HN 0.118 nan 8.370 nan 0.000 0.429 68 H N 0.944 120.037 119.070 0.039 0.000 2.705 68 H HA 0.375 5.266 4.556 0.559 0.000 0.291 68 H C -0.302 175.025 175.328 -0.000 0.000 1.085 68 H CA -0.309 55.752 56.048 0.021 0.000 1.357 68 H CB 0.643 30.425 29.762 0.033 0.000 1.419 68 H HN -0.005 nan 8.280 nan 0.000 0.462 69 V N 3.886 123.847 119.914 0.077 0.000 2.960 69 V HA 0.316 4.772 4.120 0.559 0.000 0.315 69 V C -0.731 175.357 176.094 -0.011 0.000 1.087 69 V CA -0.768 61.496 62.300 -0.059 0.000 0.982 69 V CB 2.612 34.279 31.823 -0.261 0.000 1.039 69 V HN 0.646 nan 8.190 nan 0.000 0.437 70 D N 2.601 122.986 120.400 -0.026 0.000 2.256 70 D HA 0.598 5.574 4.640 0.559 0.000 0.246 70 D C -0.795 175.506 176.300 0.000 0.000 1.042 70 D CA 0.084 54.095 54.000 0.018 0.000 0.841 70 D CB 2.070 42.892 40.800 0.035 0.000 1.223 70 D HN 0.391 nan 8.370 nan 0.000 0.470 71 V N 2.082 122.010 119.914 0.023 0.000 2.581 71 V HA 0.615 5.071 4.120 0.559 0.000 0.303 71 V C -0.818 175.297 176.094 0.036 0.000 1.041 71 V CA -0.893 61.421 62.300 0.024 0.000 0.907 71 V CB 1.724 33.577 31.823 0.050 0.000 0.994 71 V HN 0.451 nan 8.190 nan 0.000 0.442 72 F N 2.951 122.848 119.950 -0.089 0.000 3.152 72 F HA 0.745 5.622 4.527 0.584 0.000 0.367 72 F C -0.069 175.650 175.800 -0.136 0.000 1.272 72 F CA -0.269 57.658 58.000 -0.121 0.000 1.172 72 F CB 1.331 40.267 39.000 -0.106 0.000 1.552 72 F HN 0.747 nan 8.300 nan 0.000 0.616 73 G N 5.231 113.934 108.800 -0.162 0.000 2.718 73 G HA2 0.570 4.866 3.960 0.559 0.000 0.295 73 G HA3 0.570 4.866 3.960 0.559 0.000 0.295 73 G C -1.932 172.755 174.900 -0.355 0.000 1.421 73 G CA -0.927 44.093 45.100 -0.134 0.000 0.902 73 G HN 0.590 nan 8.290 nan 0.000 0.501 74 L N 1.018 121.922 121.223 -0.532 0.000 2.350 74 L HA 0.552 5.228 4.340 0.559 0.000 0.275 74 L C 0.297 176.954 176.870 -0.356 0.000 1.099 74 L CA -0.901 53.497 54.840 -0.736 0.000 0.808 74 L CB 1.033 42.283 42.059 -1.349 0.000 1.149 74 L HN 0.633 nan 8.230 nan 0.000 0.442 75 F N 1.286 121.065 119.950 -0.284 0.000 2.371 75 F HA 0.340 5.203 4.527 0.561 0.000 0.329 75 F C 0.438 176.295 175.800 0.094 0.000 1.107 75 F CA -0.901 57.041 58.000 -0.097 0.000 1.137 75 F CB 0.339 39.294 39.000 -0.074 0.000 1.214 75 F HN 0.457 nan 8.300 nan 0.000 0.536 76 Y N 2.208 122.690 120.300 0.303 0.000 2.481 76 Y HA 0.602 5.487 4.550 0.558 0.000 0.247 76 Y C -0.357 175.670 175.900 0.212 0.000 1.151 76 Y CA -1.356 56.806 58.100 0.103 0.000 1.238 76 Y CB -0.289 38.170 38.460 -0.002 0.000 1.179 76 Y HN 0.656 nan 8.280 nan 0.000 0.524 77 I N 0.133 120.971 120.570 0.446 0.000 3.021 77 I HA 0.410 4.916 4.170 0.559 0.000 0.305 77 I C -1.977 174.162 176.117 0.036 0.000 1.434 77 I CA -1.187 60.287 61.300 0.289 0.000 0.969 77 I CB 2.323 40.453 38.000 0.216 0.000 1.328 77 I HN 0.004 nan 8.210 nan 0.000 0.486 78 L N 2.930 124.102 121.223 -0.085 0.000 2.303 78 L HA 0.543 5.218 4.340 0.559 0.000 0.266 78 L C 1.143 177.922 176.870 -0.151 0.000 1.011 78 L CA -0.069 54.639 54.840 -0.220 0.000 0.818 78 L CB 1.401 43.277 42.059 -0.306 0.000 1.326 78 L HN 0.901 nan 8.230 nan 0.000 0.435 79 N N -0.434 118.195 118.700 -0.118 0.000 2.528 79 N HA -0.202 4.873 4.740 0.559 0.000 0.206 79 N C 0.713 176.216 175.510 -0.012 0.000 1.206 79 N CA 1.275 54.300 53.050 -0.043 0.000 0.675 79 N CB -0.577 37.895 38.487 -0.027 0.000 0.745 79 N HN 0.827 nan 8.380 nan 0.000 0.296 80 S N -1.319 114.392 115.700 0.018 0.000 4.082 80 S HA -0.014 4.792 4.470 0.559 0.000 0.509 80 S C -0.763 173.910 174.600 0.122 0.000 0.790 80 S CA 1.548 59.771 58.200 0.038 0.000 1.296 80 S CB -1.924 61.285 63.200 0.014 0.000 0.793 80 S HN 2.343 nan 8.310 nan 0.000 0.660 81 H N -0.740 118.301 119.070 -0.047 0.000 2.818 81 H HA 0.160 5.052 4.556 0.559 0.000 0.236 81 H C 0.360 175.581 175.328 -0.179 0.000 1.257 81 H CA 0.316 56.331 56.048 -0.056 0.000 1.669 81 H CB -0.411 29.369 29.762 0.030 0.000 1.741 81 H HN 0.429 nan 8.280 nan 0.000 0.455 82 T N 0.748 114.840 114.554 -0.769 0.000 3.473 82 T HA 0.475 5.161 4.350 0.559 0.000 0.247 82 T C 0.767 174.820 174.700 -1.077 0.000 1.010 82 T CA 0.248 61.685 62.100 -1.104 0.000 0.940 82 T CB -0.461 67.641 68.868 -1.276 0.000 1.068 82 T HN 0.762 nan 8.240 nan 0.000 0.604 83 G N 0.331 108.621 108.800 -0.850 0.000 2.617 83 G HA2 0.574 4.869 3.960 0.559 0.000 0.306 83 G HA3 0.574 4.869 3.960 0.559 0.000 0.306 83 G C -1.197 173.368 174.900 -0.559 0.000 1.360 83 G CA -0.847 43.371 45.100 -1.469 0.000 0.983 83 G HN 0.362 nan 8.290 nan 0.000 0.496 84 E N 0.476 120.319 120.200 -0.594 0.000 2.191 84 E HA 0.379 5.065 4.350 0.559 0.000 0.278 84 E C -1.245 175.203 176.600 -0.254 0.000 0.972 84 E CA -0.527 55.714 56.400 -0.264 0.000 0.804 84 E CB 1.957 31.355 29.700 -0.505 0.000 1.110 84 E HN 0.474 nan 8.360 nan 0.000 0.394 85 Y N 2.661 122.835 120.300 -0.210 0.000 2.331 85 Y HA 0.467 5.352 4.550 0.558 0.000 0.338 85 Y C 0.447 176.062 175.900 -0.475 0.000 0.992 85 Y CA -0.830 57.083 58.100 -0.311 0.000 1.121 85 Y CB 0.625 38.833 38.460 -0.420 0.000 1.184 85 Y HN 0.419 nan 8.280 nan 0.000 0.469 86 I N -1.496 118.969 120.570 -0.175 0.000 3.458 86 I HA 0.620 5.125 4.170 0.559 0.000 0.316 86 I C -2.129 174.077 176.117 0.148 0.000 1.202 86 I CA -1.425 59.831 61.300 -0.072 0.000 0.929 86 I CB 2.605 40.658 38.000 0.088 0.000 1.340 86 I HN 0.178 nan 8.210 nan 0.000 0.481 87 Y N 1.658 122.165 120.300 0.345 0.000 2.388 87 Y HA 0.655 5.539 4.550 0.557 0.000 0.328 87 Y C 0.943 176.979 175.900 0.227 0.000 0.963 87 Y CA -0.021 58.276 58.100 0.329 0.000 1.240 87 Y CB 1.001 39.700 38.460 0.400 0.000 1.118 87 Y HN 1.050 nan 8.280 nan 0.000 0.484 88 G N 2.501 111.503 108.800 0.337 0.000 2.677 88 G HA2 -0.275 4.021 3.960 0.559 0.000 0.321 88 G HA3 -0.275 4.021 3.960 0.559 0.000 0.321 88 G C 1.224 176.217 174.900 0.156 0.000 1.181 88 G CA 0.490 45.730 45.100 0.233 0.000 0.965 88 G HN 1.783 nan 8.290 nan 0.000 0.548 89 G N -0.643 108.235 108.800 0.131 0.000 2.402 89 G HA2 -0.098 4.197 3.960 0.559 0.000 0.300 89 G HA3 -0.098 4.197 3.960 0.559 0.000 0.300 89 G C 0.324 175.273 174.900 0.082 0.000 0.987 89 G CA 1.114 46.268 45.100 0.089 0.000 0.881 89 G HN 1.369 nan 8.290 nan 0.000 0.512 90 I N 0.682 121.294 120.570 0.071 0.000 2.441 90 I HA 0.631 5.137 4.170 0.559 0.000 0.295 90 I C 0.622 176.737 176.117 -0.003 0.000 0.994 90 I CA 0.061 61.335 61.300 -0.044 0.000 1.144 90 I CB 1.729 39.627 38.000 -0.169 0.000 1.314 90 I HN 0.318 nan 8.210 nan 0.000 0.445 91 T N 3.141 117.650 114.554 -0.075 0.000 2.843 91 T HA 0.576 5.262 4.350 0.559 0.000 0.302 91 T C -3.055 171.669 174.700 0.039 0.000 1.232 91 T CA -2.136 60.027 62.100 0.104 0.000 1.009 91 T CB 1.901 70.837 68.868 0.112 0.000 1.254 91 T HN 0.137 nan 8.240 nan 0.000 0.504 92 P HA 0.396 nan 4.420 nan 0.000 0.267 92 P C -0.083 177.286 177.300 0.115 0.000 1.205 92 P CA -0.141 63.088 63.100 0.216 0.000 0.765 92 P CB 0.017 31.870 31.700 0.256 0.000 0.828 93 A N 3.257 126.137 122.820 0.101 0.000 2.587 93 A HA -0.030 4.625 4.320 0.559 0.000 0.235 93 A C 0.562 178.190 177.584 0.074 0.000 1.044 93 A CA 0.332 52.419 52.037 0.083 0.000 0.754 93 A CB -0.432 18.630 19.000 0.104 0.000 0.968 93 A HN 0.547 nan 8.150 nan 0.000 0.509 94 Q N 1.599 121.430 119.800 0.052 0.000 2.296 94 Q HA 0.172 4.848 4.340 0.559 0.000 0.262 94 Q C 0.512 176.531 176.000 0.032 0.000 0.981 94 Q CA 0.158 55.986 55.803 0.042 0.000 0.905 94 Q CB 0.532 29.287 28.738 0.028 0.000 1.186 94 Q HN 0.720 nan 8.270 nan 0.000 0.399 95 N N 3.090 121.810 118.700 0.033 0.000 2.395 95 N HA 0.037 5.113 4.740 0.559 0.000 0.175 95 N C -0.634 174.883 175.510 0.010 0.000 1.029 95 N CA 0.462 53.527 53.050 0.024 0.000 0.897 95 N CB 0.288 38.796 38.487 0.034 0.000 0.991 95 N HN 0.502 nan 8.380 nan 0.000 0.441 96 N N 1.020 119.723 118.700 0.006 0.000 2.295 96 N HA 0.100 5.175 4.740 0.559 0.000 0.293 96 N C -0.682 174.815 175.510 -0.023 0.000 1.040 96 N CA -0.552 52.494 53.050 -0.006 0.000 0.840 96 N CB 2.497 40.982 38.487 -0.004 0.000 1.468 96 N HN -0.119 nan 8.380 nan 0.000 0.478 97 K N 1.169 121.552 120.400 -0.029 0.000 2.524 97 K HA 0.181 4.836 4.320 0.559 0.000 0.279 97 K C -0.620 175.934 176.600 -0.077 0.000 0.993 97 K CA 0.158 56.418 56.287 -0.045 0.000 1.030 97 K CB 0.090 32.568 32.500 -0.037 0.000 0.891 97 K HN 0.429 nan 8.250 nan 0.000 0.488 98 V N -1.547 118.293 119.914 -0.122 0.000 3.023 98 V HA 0.656 5.111 4.120 0.559 0.000 0.294 98 V C -1.038 174.869 176.094 -0.310 0.000 1.324 98 V CA -0.392 61.772 62.300 -0.226 0.000 0.979 98 V CB 1.162 32.813 31.823 -0.286 0.000 1.093 98 V HN 0.870 nan 8.190 nan 0.000 0.434 99 N N 0.921 119.411 118.700 -0.352 0.000 2.319 99 N HA 0.781 5.857 4.740 0.559 0.000 0.305 99 N C -0.736 174.547 175.510 -0.379 0.000 1.103 99 N CA -0.700 52.184 53.050 -0.277 0.000 0.815 99 N CB 1.680 40.084 38.487 -0.138 0.000 1.288 99 N HN 1.046 nan 8.380 nan 0.000 0.493 100 H N 1.111 120.131 119.070 -0.082 0.000 2.607 100 H HA 0.250 5.135 4.556 0.548 0.000 0.248 100 H C -0.627 174.632 175.328 -0.115 0.000 1.355 100 H CA -0.465 55.521 56.048 -0.103 0.000 1.524 100 H CB 0.176 29.851 29.762 -0.144 0.000 1.563 100 H HN 0.602 nan 8.280 nan 0.000 0.509 101 K N 2.822 123.242 120.400 0.032 0.000 2.472 101 K HA 0.130 4.786 4.320 0.559 0.000 0.280 101 K C 0.392 176.973 176.600 -0.031 0.000 1.028 101 K CA 0.158 56.437 56.287 -0.013 0.000 1.045 101 K CB 1.113 33.605 32.500 -0.014 0.000 0.902 101 K HN 0.310 nan 8.250 nan 0.000 0.478 102 L N 3.382 124.573 121.223 -0.055 0.000 2.472 102 L HA 0.542 5.217 4.340 0.559 0.000 0.256 102 L C 0.033 176.838 176.870 -0.108 0.000 1.111 102 L CA -1.061 53.740 54.840 -0.064 0.000 0.800 102 L CB 0.477 42.527 42.059 -0.015 0.000 1.286 102 L HN 0.420 nan 8.230 nan 0.000 0.479 103 L N -0.495 120.618 121.223 -0.183 0.000 2.409 103 L HA 0.869 5.544 4.340 0.559 0.000 0.262 103 L C -0.225 176.212 176.870 -0.722 0.000 0.992 103 L CA -0.433 54.221 54.840 -0.310 0.000 0.817 103 L CB 2.090 44.061 42.059 -0.146 0.000 1.350 103 L HN 0.749 nan 8.230 nan 0.000 0.411 104 G N 1.016 109.336 108.800 -0.800 0.000 2.428 104 G HA2 0.378 4.674 3.960 0.559 0.000 0.304 104 G HA3 0.378 4.674 3.960 0.559 0.000 0.304 104 G C -2.176 172.438 174.900 -0.476 0.000 1.303 104 G CA -0.577 43.902 45.100 -1.036 0.000 0.825 104 G HN 0.457 nan 8.290 nan 0.000 0.484 105 N N -0.643 117.886 118.700 -0.285 0.000 2.357 105 N HA 0.550 5.625 4.740 0.559 0.000 0.284 105 N C -1.624 173.627 175.510 -0.433 0.000 1.236 105 N CA -0.559 52.242 53.050 -0.415 0.000 0.774 105 N CB 2.912 41.025 38.487 -0.623 0.000 1.534 105 N HN 0.459 nan 8.380 nan 0.000 0.478 106 L N 2.030 122.890 121.223 -0.605 0.000 2.377 106 L HA 0.510 5.185 4.340 0.559 0.000 0.270 106 L C -1.522 175.010 176.870 -0.564 0.000 0.991 106 L CA -0.554 54.014 54.840 -0.454 0.000 0.851 106 L CB 0.414 42.306 42.059 -0.279 0.000 1.218 106 L HN 0.405 nan 8.230 nan 0.000 0.420 107 F N 5.197 125.036 119.950 -0.185 0.000 2.399 107 F HA 0.588 5.456 4.527 0.567 0.000 0.334 107 F C 0.306 176.116 175.800 0.017 0.000 1.097 107 F CA -0.541 57.403 58.000 -0.094 0.000 1.076 107 F CB 1.588 40.478 39.000 -0.183 0.000 1.162 107 F HN 0.174 nan 8.300 nan 0.000 0.495 108 I N 1.358 122.085 120.570 0.263 0.000 2.548 108 I HA 0.124 4.630 4.170 0.559 0.000 0.287 108 I C -0.307 175.936 176.117 0.209 0.000 1.103 108 I CA -0.643 60.790 61.300 0.222 0.000 1.049 108 I CB 2.023 40.151 38.000 0.212 0.000 1.232 108 I HN 0.376 nan 8.210 nan 0.000 0.429 109 S N 4.654 120.470 115.700 0.192 0.000 3.902 109 S HA 0.271 5.076 4.470 0.559 0.000 0.176 109 S C 0.663 175.339 174.600 0.126 0.000 1.153 109 S CA 0.084 58.370 58.200 0.143 0.000 0.954 109 S CB -0.589 62.680 63.200 0.116 0.000 1.530 109 S HN 0.940 nan 8.310 nan 0.000 0.445 110 G N 1.692 110.569 108.800 0.129 0.000 3.561 110 G HA2 0.364 4.660 3.960 0.559 0.000 0.248 110 G HA3 0.364 4.660 3.960 0.559 0.000 0.248 110 G C -0.631 174.336 174.900 0.112 0.000 3.909 110 G CA -0.764 44.400 45.100 0.107 0.000 0.463 110 G HN 0.274 nan 8.290 nan 0.000 0.270 111 E N 0.431 120.692 120.200 0.102 0.000 5.234 111 E HA -0.155 4.530 4.350 0.559 0.000 0.170 111 E C 0.736 177.414 176.600 0.131 0.000 1.556 111 E CA 0.899 57.359 56.400 0.100 0.000 1.185 111 E CB -1.257 28.491 29.700 0.081 0.000 1.023 111 E HN 0.599 nan 8.360 nan 0.000 0.337 112 S N 3.363 119.161 115.700 0.164 0.000 2.423 112 S HA 0.098 4.903 4.470 0.559 0.000 0.244 112 S C 0.058 174.758 174.600 0.168 0.000 1.267 112 S CA 0.054 58.398 58.200 0.240 0.000 0.988 112 S CB 0.142 63.572 63.200 0.384 0.000 0.978 112 S HN 0.794 nan 8.310 nan 0.000 0.506 113 Q N 0.481 120.391 119.800 0.184 0.000 2.412 113 Q HA -0.238 4.437 4.340 0.559 0.000 0.305 113 Q C -1.380 174.588 176.000 -0.053 0.000 1.278 113 Q CA 0.509 56.309 55.803 -0.005 0.000 0.910 113 Q CB -0.507 28.287 28.738 0.094 0.000 1.000 113 Q HN 0.449 nan 8.270 nan 0.000 0.299 114 Q N 1.882 121.592 119.800 -0.150 0.000 2.552 114 Q HA 0.659 5.335 4.340 0.559 0.000 0.289 114 Q C -1.149 174.783 176.000 -0.112 0.000 1.097 114 Q CA -0.619 55.149 55.803 -0.058 0.000 0.812 114 Q CB 1.599 30.349 28.738 0.020 0.000 1.460 114 Q HN 0.639 nan 8.270 nan 0.000 0.452 115 N N -0.577 118.096 118.700 -0.044 0.000 2.328 115 N HA 0.679 5.754 4.740 0.559 0.000 0.299 115 N C -0.830 174.653 175.510 -0.045 0.000 1.179 115 N CA -0.496 52.512 53.050 -0.070 0.000 0.793 115 N CB 1.419 39.876 38.487 -0.050 0.000 1.366 115 N HN 0.384 nan 8.380 nan 0.000 0.493 116 L N 0.285 121.452 121.223 -0.093 0.000 3.695 116 L HA 0.284 4.959 4.340 0.559 0.000 0.349 116 L C -0.631 176.161 176.870 -0.130 0.000 1.304 116 L CA -0.211 54.575 54.840 -0.090 0.000 1.078 116 L CB 0.078 42.121 42.059 -0.027 0.000 1.440 116 L HN 0.459 nan 8.230 nan 0.000 0.620 117 N N 2.497 121.119 118.700 -0.129 0.000 2.431 117 N HA 0.092 5.167 4.740 0.559 0.000 0.265 117 N C -0.193 175.270 175.510 -0.078 0.000 1.184 117 N CA -0.096 52.878 53.050 -0.126 0.000 0.943 117 N CB 0.231 38.654 38.487 -0.106 0.000 1.080 117 N HN 0.212 nan 8.380 nan 0.000 0.477 118 N N 1.593 120.249 118.700 -0.073 0.000 2.921 118 N HA -0.133 4.943 4.740 0.559 0.000 0.248 118 N C -0.591 174.898 175.510 -0.035 0.000 1.118 118 N CA 0.752 53.775 53.050 -0.045 0.000 0.740 118 N CB -0.811 37.657 38.487 -0.032 0.000 1.091 118 N HN 0.682 nan 8.380 nan 0.000 0.553 119 K N 0.148 120.513 120.400 -0.057 0.000 2.536 119 K HA 0.432 5.087 4.320 0.559 0.000 0.203 119 K C -0.242 176.289 176.600 -0.116 0.000 1.063 119 K CA 0.185 56.434 56.287 -0.064 0.000 1.063 119 K CB 1.164 33.608 32.500 -0.093 0.000 0.843 119 K HN 0.181 nan 8.250 nan 0.000 0.521 120 I N 1.698 122.220 120.570 -0.082 0.000 2.675 120 I HA 0.262 4.768 4.170 0.559 0.000 0.284 120 I C -1.209 174.867 176.117 -0.068 0.000 1.285 120 I CA -0.511 60.735 61.300 -0.090 0.000 1.079 120 I CB 1.844 39.773 38.000 -0.119 0.000 1.318 120 I HN -0.082 nan 8.210 nan 0.000 0.439 121 I N 6.347 126.875 120.570 -0.069 0.000 2.441 121 I HA 0.506 5.011 4.170 0.559 0.000 0.295 121 I C -0.478 175.584 176.117 -0.092 0.000 0.994 121 I CA -0.686 60.573 61.300 -0.068 0.000 1.144 121 I CB 1.771 39.742 38.000 -0.048 0.000 1.314 121 I HN 0.274 nan 8.210 nan 0.000 0.445 122 L N 5.474 126.639 121.223 -0.096 0.000 2.330 122 L HA 0.499 5.175 4.340 0.559 0.000 0.271 122 L C 0.051 176.886 176.870 -0.059 0.000 1.013 122 L CA -0.565 54.206 54.840 -0.116 0.000 0.816 122 L CB 1.539 43.487 42.059 -0.185 0.000 1.287 122 L HN 0.621 nan 8.230 nan 0.000 0.435 123 E N 1.483 121.646 120.200 -0.062 0.000 3.157 123 E HA 0.266 4.952 4.350 0.559 0.000 0.203 123 E C -1.145 175.433 176.600 -0.037 0.000 0.982 123 E CA -0.157 56.202 56.400 -0.068 0.000 1.217 123 E CB 0.882 30.547 29.700 -0.058 0.000 1.123 123 E HN 0.435 nan 8.360 nan 0.000 0.457 124 K N 0.129 120.541 120.400 0.020 0.000 2.508 124 K HA 0.281 4.936 4.320 0.559 0.000 0.260 124 K C -0.416 176.257 176.600 0.121 0.000 0.949 124 K CA -0.759 55.551 56.287 0.039 0.000 0.834 124 K CB 1.902 34.398 32.500 -0.006 0.000 1.365 124 K HN -0.129 nan 8.250 nan 0.000 0.437 125 D N 0.792 121.255 120.400 0.104 0.000 2.346 125 D HA 0.126 5.101 4.640 0.559 0.000 0.206 125 D C 0.090 176.402 176.300 0.019 0.000 1.001 125 D CA 0.875 54.930 54.000 0.092 0.000 0.871 125 D CB 0.591 41.458 40.800 0.111 0.000 0.943 125 D HN 0.344 nan 8.370 nan 0.000 0.518 126 I N 1.450 122.035 120.570 0.025 0.000 2.493 126 I HA 0.173 4.678 4.170 0.559 0.000 0.279 126 I C -0.742 175.374 176.117 -0.003 0.000 1.045 126 I CA -0.491 60.822 61.300 0.022 0.000 1.106 126 I CB 2.532 40.571 38.000 0.065 0.000 1.216 126 I HN -0.388 nan 8.210 nan 0.000 0.459 127 V N 4.366 124.244 119.914 -0.060 0.000 2.667 127 V HA 0.482 4.938 4.120 0.559 0.000 0.308 127 V C 0.236 176.267 176.094 -0.106 0.000 1.048 127 V CA -0.400 61.829 62.300 -0.119 0.000 0.928 127 V CB 2.428 34.120 31.823 -0.219 0.000 1.004 127 V HN 0.684 nan 8.190 nan 0.000 0.444 128 T N 1.964 116.460 114.554 -0.096 0.000 2.934 128 T HA 0.370 5.056 4.350 0.559 0.000 0.283 128 T C 0.759 175.424 174.700 -0.058 0.000 1.005 128 T CA -0.147 61.952 62.100 -0.002 0.000 1.041 128 T CB 0.523 69.422 68.868 0.052 0.000 1.042 128 T HN 0.373 nan 8.240 nan 0.000 0.505 129 F N 0.878 120.850 119.950 0.037 0.000 2.269 129 F HA -0.012 4.864 4.527 0.582 0.000 0.301 129 F C 2.700 178.512 175.800 0.021 0.000 1.082 129 F CA 1.234 59.273 58.000 0.065 0.000 1.360 129 F CB -0.189 38.897 39.000 0.144 0.000 1.041 129 F HN 0.656 nan 8.300 nan 0.000 0.512 130 Q N 0.520 120.356 119.800 0.059 0.000 2.061 130 Q HA -0.304 4.371 4.340 0.559 0.000 0.204 130 Q C 2.262 178.119 176.000 -0.238 0.000 0.984 130 Q CA 2.172 57.717 55.803 -0.430 0.000 0.846 130 Q CB -0.230 28.030 28.738 -0.797 0.000 0.902 130 Q HN 0.558 nan 8.270 nan 0.000 0.421 131 E N 0.003 120.022 120.200 -0.302 0.000 2.051 131 E HA -0.202 4.483 4.350 0.559 0.000 0.192 131 E C 1.940 178.316 176.600 -0.374 0.000 0.991 131 E CA 1.493 57.502 56.400 -0.652 0.000 0.799 131 E CB -0.188 28.917 29.700 -0.991 0.000 0.748 131 E HN 0.471 nan 8.360 nan 0.000 0.449 132 I N 1.173 121.581 120.570 -0.270 0.000 2.090 132 I HA -0.259 4.246 4.170 0.559 0.000 0.236 132 I C 2.481 178.536 176.117 -0.104 0.000 1.064 132 I CA 1.397 62.568 61.300 -0.214 0.000 1.324 132 I CB -0.590 37.284 38.000 -0.210 0.000 1.044 132 I HN 0.257 nan 8.210 nan 0.000 0.399 133 D N 1.000 121.424 120.400 0.040 0.000 2.192 133 D HA -0.304 4.671 4.640 0.559 0.000 0.189 133 D C 1.982 178.322 176.300 0.066 0.000 1.007 133 D CA 1.834 55.905 54.000 0.119 0.000 0.859 133 D CB -0.291 40.704 40.800 0.326 0.000 0.936 133 D HN 0.226 nan 8.370 nan 0.000 0.447 134 F N 1.508 121.416 119.950 -0.071 0.000 1.990 134 F HA -0.106 4.767 4.527 0.577 0.000 0.294 134 F C 2.399 178.147 175.800 -0.088 0.000 1.177 134 F CA 1.815 59.784 58.000 -0.052 0.000 1.167 134 F CB -0.823 38.204 39.000 0.045 0.000 0.971 134 F HN -0.104 nan 8.300 nan 0.000 0.483 135 K N 0.291 120.445 120.400 -0.411 0.000 2.127 135 K HA -0.268 4.387 4.320 0.559 0.000 0.212 135 K C 2.161 178.536 176.600 -0.374 0.000 1.050 135 K CA 2.347 58.344 56.287 -0.484 0.000 0.929 135 K CB -0.652 31.660 32.500 -0.313 0.000 0.715 135 K HN 0.430 nan 8.250 nan 0.000 0.457 136 I N 0.320 120.693 120.570 -0.327 0.000 2.233 136 I HA -0.254 4.251 4.170 0.559 0.000 0.243 136 I C 2.544 178.498 176.117 -0.271 0.000 1.093 136 I CA 1.148 62.235 61.300 -0.356 0.000 1.380 136 I CB -0.288 37.431 38.000 -0.468 0.000 1.067 136 I HN 0.195 nan 8.210 nan 0.000 0.413 137 R N 0.986 121.324 120.500 -0.271 0.000 2.080 137 R HA -0.229 4.447 4.340 0.559 0.000 0.236 137 R C 2.338 178.487 176.300 -0.252 0.000 1.137 137 R CA 1.629 57.562 56.100 -0.279 0.000 0.943 137 R CB -0.441 29.671 30.300 -0.314 0.000 0.846 137 R HN 0.258 nan 8.270 nan 0.000 0.431 138 K N 0.099 120.317 120.400 -0.302 0.000 2.228 138 K HA -0.260 4.395 4.320 0.559 0.000 0.205 138 K C 1.940 178.426 176.600 -0.191 0.000 1.045 138 K CA 1.592 57.717 56.287 -0.269 0.000 0.931 138 K CB -0.200 31.962 32.500 -0.563 0.000 0.727 138 K HN 0.208 nan 8.250 nan 0.000 0.458 139 Y N 1.089 121.222 120.300 -0.279 0.000 2.153 139 Y HA -0.134 4.808 4.550 0.652 0.000 0.289 139 Y C 1.760 177.566 175.900 -0.156 0.000 1.127 139 Y CA 1.530 59.508 58.100 -0.203 0.000 1.131 139 Y CB -0.215 38.106 38.460 -0.233 0.000 0.995 139 Y HN -0.041 nan 8.280 nan 0.000 0.505 140 L N -0.301 120.845 121.223 -0.129 0.000 2.187 140 L HA -0.276 4.400 4.340 0.559 0.000 0.213 140 L C 2.371 179.139 176.870 -0.170 0.000 1.100 140 L CA 1.389 56.110 54.840 -0.199 0.000 0.765 140 L CB -0.509 41.376 42.059 -0.290 0.000 0.904 140 L HN 0.431 nan 8.230 nan 0.000 0.437 141 M N -0.465 119.018 119.600 -0.196 0.000 2.074 141 M HA -0.181 4.634 4.480 0.559 0.000 0.258 141 M C 1.780 178.028 176.300 -0.086 0.000 1.083 141 M CA 1.656 56.885 55.300 -0.118 0.000 1.128 141 M CB -0.556 32.012 32.600 -0.054 0.000 1.301 141 M HN 0.088 nan 8.290 nan 0.000 0.417 142 D N 0.501 120.824 120.400 -0.129 0.000 2.280 142 D HA -0.144 4.831 4.640 0.559 0.000 0.206 142 D C 1.267 177.467 176.300 -0.165 0.000 0.988 142 D CA 1.096 55.014 54.000 -0.136 0.000 0.886 142 D CB -0.331 40.367 40.800 -0.170 0.000 0.914 142 D HN 0.404 nan 8.370 nan 0.000 0.473 143 N N -1.673 116.907 118.700 -0.199 0.000 2.325 143 N HA -0.004 5.071 4.740 0.559 0.000 0.220 143 N C 0.432 175.942 175.510 0.000 0.000 1.176 143 N CA 0.089 53.057 53.050 -0.137 0.000 0.861 143 N CB 0.534 38.848 38.487 -0.287 0.000 1.230 143 N HN 0.173 nan 8.380 nan 0.000 0.479 144 Y N 1.410 121.617 120.300 -0.155 0.000 2.500 144 Y HA 0.284 5.177 4.550 0.573 0.000 0.246 144 Y C 0.091 176.018 175.900 0.046 0.000 1.146 144 Y CA -0.587 57.487 58.100 -0.043 0.000 1.230 144 Y CB 0.486 38.880 38.460 -0.111 0.000 1.214 144 Y HN -0.290 nan 8.280 nan 0.000 0.526 145 K N 1.495 121.961 120.400 0.110 0.000 3.491 145 K HA -0.215 4.440 4.320 0.559 0.000 0.271 145 K C 1.178 177.899 176.600 0.202 0.000 0.852 145 K CA 0.766 57.117 56.287 0.107 0.000 0.651 145 K CB -1.456 31.101 32.500 0.095 0.000 1.568 145 K HN 0.564 nan 8.250 nan 0.000 0.452 146 I N -3.439 117.208 120.570 0.128 0.000 2.614 146 I HA -0.191 4.315 4.170 0.559 0.000 0.258 146 I C 1.138 177.440 176.117 0.309 0.000 1.189 146 I CA 1.399 62.853 61.300 0.257 0.000 1.462 146 I CB -0.683 37.254 38.000 -0.106 0.000 1.092 146 I HN 0.097 nan 8.210 nan 0.000 0.442 147 Y N 1.544 121.950 120.300 0.178 0.000 2.462 147 Y HA 0.300 5.188 4.550 0.563 0.000 0.261 147 Y C 0.711 176.703 175.900 0.154 0.000 1.146 147 Y CA -1.429 56.750 58.100 0.132 0.000 1.283 147 Y CB -0.714 37.776 38.460 0.050 0.000 1.090 147 Y HN 0.126 nan 8.280 nan 0.000 0.526 148 D N -0.143 120.429 120.400 0.287 0.000 2.449 148 D HA 0.091 5.066 4.640 0.559 0.000 0.236 148 D C 1.366 177.774 176.300 0.180 0.000 1.149 148 D CA 0.645 54.762 54.000 0.195 0.000 0.878 148 D CB 1.323 42.210 40.800 0.145 0.000 1.198 148 D HN 0.227 nan 8.370 nan 0.000 0.446 149 A N 1.759 124.657 122.820 0.131 0.000 1.902 149 A HA -0.137 4.519 4.320 0.559 0.000 0.217 149 A C 1.486 179.118 177.584 0.080 0.000 1.181 149 A CA 1.792 53.892 52.037 0.105 0.000 0.623 149 A CB -0.691 18.354 19.000 0.076 0.000 0.818 149 A HN 0.614 nan 8.150 nan 0.000 0.443 150 T N -1.019 113.571 114.554 0.061 0.000 4.099 150 T HA 0.434 5.119 4.350 0.559 0.000 0.223 150 T C 0.017 174.721 174.700 0.006 0.000 0.968 150 T CA 0.127 62.244 62.100 0.028 0.000 0.966 150 T CB -0.638 68.241 68.868 0.018 0.000 1.328 150 T HN 0.076 nan 8.240 nan 0.000 0.783 151 S N 2.276 117.985 115.700 0.015 0.000 2.503 151 S HA 0.523 5.329 4.470 0.559 0.000 0.301 151 S C -1.863 172.625 174.600 -0.185 0.000 1.087 151 S CA -1.151 57.010 58.200 -0.065 0.000 1.042 151 S CB 1.827 65.094 63.200 0.111 0.000 1.043 151 S HN 0.275 nan 8.310 nan 0.000 0.489 152 P HA 0.177 nan 4.420 nan 0.000 0.249 152 P C -1.028 176.018 177.300 -0.422 0.000 1.229 152 P CA 0.427 63.247 63.100 -0.468 0.000 0.788 152 P CB 0.027 31.399 31.700 -0.547 0.000 1.072 153 Y N -1.344 118.983 120.300 0.044 0.000 2.341 153 Y HA 0.397 5.289 4.550 0.569 0.000 0.337 153 Y C 1.154 176.915 175.900 -0.233 0.000 1.014 153 Y CA -1.121 56.940 58.100 -0.065 0.000 1.111 153 Y CB 1.543 40.039 38.460 0.061 0.000 1.194 153 Y HN -0.367 nan 8.280 nan 0.000 0.462 154 V N 0.516 120.272 119.914 -0.262 0.000 3.426 154 V HA 0.304 4.759 4.120 0.559 0.000 0.279 154 V C 0.005 175.796 176.094 -0.505 0.000 1.544 154 V CA 0.536 62.644 62.300 -0.320 0.000 1.017 154 V CB 0.285 32.040 31.823 -0.113 0.000 0.821 154 V HN 0.762 nan 8.190 nan 0.000 0.432 155 S N -0.565 114.807 115.700 -0.547 0.000 2.851 155 S HA 0.950 5.755 4.470 0.559 0.000 0.317 155 S C -0.080 174.346 174.600 -0.289 0.000 1.144 155 S CA -0.312 57.685 58.200 -0.337 0.000 0.862 155 S CB 1.787 64.919 63.200 -0.113 0.000 1.259 155 S HN 1.334 nan 8.310 nan 0.000 0.564 156 G N 0.853 109.667 108.800 0.022 0.000 2.453 156 G HA2 0.406 4.701 3.960 0.559 0.000 0.665 156 G HA3 0.406 4.701 3.960 0.559 0.000 0.665 156 G C -1.607 173.449 174.900 0.260 0.000 1.411 156 G CA -0.978 44.231 45.100 0.181 0.000 0.889 156 G HN 0.836 nan 8.290 nan 0.000 0.651 157 R N 1.196 121.839 120.500 0.239 0.000 2.710 157 R HA 0.718 5.393 4.340 0.559 0.000 0.270 157 R C -1.458 174.974 176.300 0.220 0.000 1.021 157 R CA -1.031 55.194 56.100 0.209 0.000 0.889 157 R CB 1.116 31.509 30.300 0.155 0.000 1.243 157 R HN 0.665 nan 8.270 nan 0.000 0.464 158 I N 1.178 121.845 120.570 0.162 0.000 2.392 158 I HA 0.330 4.835 4.170 0.559 0.000 0.295 158 I C 0.120 176.351 176.117 0.191 0.000 0.985 158 I CA -0.629 60.753 61.300 0.137 0.000 1.221 158 I CB 1.773 39.810 38.000 0.062 0.000 1.366 158 I HN 0.447 nan 8.210 nan 0.000 0.467 159 E N 6.197 126.533 120.200 0.226 0.000 2.199 159 E HA 0.450 5.135 4.350 0.559 0.000 0.265 159 E C -1.084 175.621 176.600 0.174 0.000 0.882 159 E CA -0.779 55.765 56.400 0.240 0.000 0.759 159 E CB 2.615 32.508 29.700 0.323 0.000 1.148 159 E HN 0.310 nan 8.360 nan 0.000 0.412 160 I N 1.826 122.485 120.570 0.149 0.000 2.392 160 I HA 0.332 4.838 4.170 0.559 0.000 0.295 160 I C 0.794 176.760 176.117 -0.251 0.000 0.985 160 I CA -0.437 60.852 61.300 -0.017 0.000 1.221 160 I CB 1.263 39.379 38.000 0.193 0.000 1.366 160 I HN 0.491 nan 8.210 nan 0.000 0.467 161 G N 4.282 112.686 108.800 -0.660 0.000 2.356 161 G HA2 0.589 4.885 3.960 0.559 0.000 0.322 161 G HA3 0.589 4.885 3.960 0.559 0.000 0.322 161 G C -0.395 174.203 174.900 -0.504 0.000 1.125 161 G CA -0.162 44.527 45.100 -0.685 0.000 0.885 161 G HN 0.575 nan 8.290 nan 0.000 0.467 162 T N 1.594 115.952 114.554 -0.327 0.000 2.925 162 T HA 0.320 5.006 4.350 0.559 0.000 0.285 162 T C 0.842 175.459 174.700 -0.138 0.000 1.021 162 T CA -0.817 61.172 62.100 -0.184 0.000 1.042 162 T CB 2.088 70.902 68.868 -0.090 0.000 1.037 162 T HN 0.273 nan 8.240 nan 0.000 0.481 163 K N 1.447 121.799 120.400 -0.081 0.000 2.522 163 K HA 0.042 4.697 4.320 0.559 0.000 0.194 163 K C 0.517 177.095 176.600 -0.037 0.000 1.026 163 K CA 0.322 56.578 56.287 -0.051 0.000 1.119 163 K CB -0.383 32.100 32.500 -0.029 0.000 0.856 163 K HN 0.752 nan 8.250 nan 0.000 0.513 164 D N -1.939 118.436 120.400 -0.041 0.000 2.593 164 D HA 0.122 5.098 4.640 0.559 0.000 0.241 164 D C 0.471 176.756 176.300 -0.025 0.000 1.257 164 D CA -0.432 53.554 54.000 -0.022 0.000 0.828 164 D CB 0.098 40.892 40.800 -0.009 0.000 1.049 164 D HN 0.003 nan 8.370 nan 0.000 0.490 165 G N 1.789 110.560 108.800 -0.048 0.000 2.352 165 G HA2 -0.315 3.980 3.960 0.559 0.000 0.283 165 G HA3 -0.315 3.980 3.960 0.559 0.000 0.283 165 G C 0.039 174.929 174.900 -0.017 0.000 0.946 165 G CA 0.418 45.494 45.100 -0.040 0.000 1.317 165 G HN 0.532 nan 8.290 nan 0.000 0.478 166 K N 1.403 121.761 120.400 -0.069 0.000 2.950 166 K HA 0.242 4.898 4.320 0.559 0.000 0.199 166 K C 0.244 176.832 176.600 -0.020 0.000 1.144 166 K CA -0.700 55.585 56.287 -0.004 0.000 0.983 166 K CB 0.422 32.923 32.500 0.003 0.000 1.187 166 K HN 0.506 nan 8.250 nan 0.000 0.595 167 H N 0.774 119.854 119.070 0.017 0.000 2.964 167 H HA 0.064 4.954 4.556 0.556 0.000 0.368 167 H C -0.168 175.175 175.328 0.026 0.000 1.212 167 H CA 0.883 56.940 56.048 0.014 0.000 1.421 167 H CB 0.631 30.410 29.762 0.028 0.000 1.385 167 H HN 0.283 nan 8.280 nan 0.000 0.614 168 E N 1.279 121.585 120.200 0.177 0.000 2.260 168 E HA 0.149 4.834 4.350 0.559 0.000 0.266 168 E C -0.809 175.859 176.600 0.114 0.000 0.887 168 E CA -0.689 55.774 56.400 0.105 0.000 0.777 168 E CB 1.755 31.540 29.700 0.143 0.000 1.205 168 E HN 0.555 nan 8.360 nan 0.000 0.414 169 Q N 2.289 122.120 119.800 0.052 0.000 2.299 169 Q HA 0.515 5.190 4.340 0.559 0.000 0.246 169 Q C 0.091 176.127 176.000 0.059 0.000 0.935 169 Q CA -0.158 55.683 55.803 0.063 0.000 0.887 169 Q CB 1.508 30.266 28.738 0.034 0.000 1.223 169 Q HN 0.455 nan 8.270 nan 0.000 0.439 170 I N 1.939 122.568 120.570 0.098 0.000 2.700 170 I HA 0.035 4.541 4.170 0.559 0.000 0.272 170 I C -0.712 175.478 176.117 0.121 0.000 1.293 170 I CA -0.516 60.850 61.300 0.109 0.000 0.989 170 I CB 1.298 39.390 38.000 0.153 0.000 1.301 170 I HN 0.546 nan 8.210 nan 0.000 0.525 171 D N 5.352 125.820 120.400 0.113 0.000 2.536 171 D HA -0.034 4.941 4.640 0.559 0.000 0.260 171 D C 1.097 177.510 176.300 0.189 0.000 1.270 171 D CA 0.654 54.743 54.000 0.150 0.000 0.934 171 D CB 1.025 41.899 40.800 0.124 0.000 1.129 171 D HN 0.521 nan 8.370 nan 0.000 0.533 172 L N 3.368 124.741 121.223 0.250 0.000 2.362 172 L HA -0.110 4.565 4.340 0.559 0.000 0.219 172 L C 0.756 177.703 176.870 0.129 0.000 1.134 172 L CA 0.637 55.604 54.840 0.211 0.000 0.807 172 L CB -0.043 42.155 42.059 0.230 0.000 0.927 172 L HN 0.350 nan 8.230 nan 0.000 0.447 173 F N -0.818 119.256 119.950 0.206 0.000 2.597 173 F HA 0.298 5.159 4.527 0.557 0.000 0.336 173 F C -0.243 175.623 175.800 0.110 0.000 1.432 173 F CA -1.139 56.976 58.000 0.192 0.000 1.120 173 F CB 0.318 39.433 39.000 0.191 0.000 1.253 173 F HN -0.167 nan 8.300 nan 0.000 0.546 174 D N 0.370 120.874 120.400 0.175 0.000 2.819 174 D HA 0.552 5.528 4.640 0.559 0.000 0.232 174 D C -0.988 175.346 176.300 0.056 0.000 1.160 174 D CA -0.407 53.660 54.000 0.113 0.000 0.858 174 D CB 2.043 42.901 40.800 0.097 0.000 1.610 174 D HN -0.024 nan 8.370 nan 0.000 0.481 175 S N 3.950 119.667 115.700 0.028 0.000 2.511 175 S HA 0.522 5.327 4.470 0.559 0.000 0.233 175 S C -2.990 171.601 174.600 -0.015 0.000 1.104 175 S CA -0.959 57.235 58.200 -0.011 0.000 1.129 175 S CB 1.188 64.368 63.200 -0.034 0.000 1.159 175 S HN 0.356 nan 8.310 nan 0.000 0.451 176 P HA 0.500 nan 4.420 nan 0.000 0.278 176 P C -0.430 176.851 177.300 -0.031 0.000 1.266 176 P CA -0.151 62.936 63.100 -0.022 0.000 0.807 176 P CB 0.361 32.046 31.700 -0.024 0.000 1.094 177 N N -0.219 118.466 118.700 -0.025 0.000 6.461 177 N HA -0.205 4.871 4.740 0.559 0.000 0.395 177 N C 1.167 176.659 175.510 -0.030 0.000 0.932 177 N CA 0.745 53.779 53.050 -0.026 0.000 1.356 177 N CB -1.457 37.011 38.487 -0.031 0.000 0.799 177 N HN 0.487 nan 8.380 nan 0.000 0.402 178 E N 0.458 120.640 120.200 -0.030 0.000 2.245 178 E HA -0.108 4.577 4.350 0.559 0.000 0.217 178 E C 1.040 177.615 176.600 -0.041 0.000 1.069 178 E CA 2.546 58.926 56.400 -0.033 0.000 0.877 178 E CB -0.661 29.019 29.700 -0.034 0.000 0.757 178 E HN 1.053 nan 8.360 nan 0.000 0.464 179 G N 0.051 108.821 108.800 -0.050 0.000 3.026 179 G HA2 -0.093 4.203 3.960 0.559 0.000 0.252 179 G HA3 -0.093 4.203 3.960 0.559 0.000 0.252 179 G C 0.013 174.868 174.900 -0.075 0.000 1.070 179 G CA 0.147 45.209 45.100 -0.063 0.000 1.183 179 G HN 0.531 nan 8.290 nan 0.000 0.571 180 T N -2.626 111.871 114.554 -0.094 0.000 2.864 180 T HA 0.695 5.381 4.350 0.559 0.000 0.289 180 T C 1.267 175.837 174.700 -0.216 0.000 1.082 180 T CA -0.470 61.573 62.100 -0.095 0.000 1.009 180 T CB 1.688 70.521 68.868 -0.058 0.000 1.234 180 T HN 0.228 nan 8.240 nan 0.000 0.526 181 R N 0.066 120.399 120.500 -0.279 0.000 2.115 181 R HA 0.012 4.688 4.340 0.559 0.000 0.230 181 R C 2.565 178.626 176.300 -0.398 0.000 1.111 181 R CA 1.268 56.958 56.100 -0.684 0.000 0.976 181 R CB -0.476 29.403 30.300 -0.703 0.000 0.870 181 R HN 0.670 nan 8.270 nan 0.000 0.445 182 S N 0.288 115.924 115.700 -0.106 0.000 2.453 182 S HA -0.099 4.706 4.470 0.559 0.000 0.231 182 S C 1.004 175.616 174.600 0.021 0.000 1.005 182 S CA 1.129 59.306 58.200 -0.037 0.000 0.949 182 S CB 0.006 63.115 63.200 -0.152 0.000 0.774 182 S HN 0.200 nan 8.310 nan 0.000 0.510 183 D N 1.440 121.803 120.400 -0.061 0.000 2.121 183 D HA 0.076 5.052 4.640 0.559 0.000 0.209 183 D C 1.950 178.217 176.300 -0.055 0.000 0.981 183 D CA 1.080 55.046 54.000 -0.056 0.000 0.875 183 D CB -0.624 40.130 40.800 -0.075 0.000 1.016 183 D HN 0.334 nan 8.370 nan 0.000 0.452 184 I N 0.767 121.261 120.570 -0.127 0.000 2.109 184 I HA -0.359 4.147 4.170 0.559 0.000 0.233 184 I C 2.285 178.420 176.117 0.030 0.000 1.005 184 I CA 1.253 62.485 61.300 -0.114 0.000 1.294 184 I CB -0.477 37.351 38.000 -0.287 0.000 1.005 184 I HN -0.009 nan 8.210 nan 0.000 0.392 185 F N 1.106 121.058 119.950 0.003 0.000 2.346 185 F HA -0.177 4.687 4.527 0.563 0.000 0.301 185 F C 2.536 178.441 175.800 0.176 0.000 1.070 185 F CA 0.686 58.783 58.000 0.161 0.000 1.407 185 F CB -1.738 37.518 39.000 0.428 0.000 1.072 185 F HN 0.113 nan 8.300 nan 0.000 0.543 186 A N 0.140 123.096 122.820 0.225 0.000 2.076 186 A HA -0.201 4.455 4.320 0.559 0.000 0.220 186 A C 2.306 179.706 177.584 -0.307 0.000 1.160 186 A CA 1.192 53.050 52.037 -0.299 0.000 0.653 186 A CB -0.485 18.364 19.000 -0.253 0.000 0.801 186 A HN 0.119 nan 8.150 nan 0.000 0.455 187 K N -0.764 119.485 120.400 -0.253 0.000 2.281 187 K HA -0.155 4.500 4.320 0.559 0.000 0.203 187 K C 0.831 177.314 176.600 -0.194 0.000 1.046 187 K CA 1.125 57.252 56.287 -0.268 0.000 0.938 187 K CB -0.506 31.793 32.500 -0.334 0.000 0.737 187 K HN 0.737 nan 8.250 nan 0.000 0.458 188 Y N 0.882 121.226 120.300 0.073 0.000 2.490 188 Y HA 0.133 5.018 4.550 0.558 0.000 0.281 188 Y C 2.043 177.985 175.900 0.070 0.000 1.174 188 Y CA -0.294 57.873 58.100 0.111 0.000 1.295 188 Y CB -0.255 38.320 38.460 0.192 0.000 1.062 188 Y HN -0.027 nan 8.280 nan 0.000 0.522 189 K N 1.090 121.503 120.400 0.022 0.000 2.103 189 K HA -0.224 4.432 4.320 0.559 0.000 0.207 189 K C 1.147 177.783 176.600 0.059 0.000 1.048 189 K CA 1.955 58.219 56.287 -0.038 0.000 0.930 189 K CB -0.107 32.244 32.500 -0.247 0.000 0.716 189 K HN 0.467 nan 8.250 nan 0.000 0.444 190 D N -0.449 119.987 120.400 0.060 0.000 2.378 190 D HA -0.209 4.767 4.640 0.559 0.000 0.222 190 D C 0.215 176.591 176.300 0.127 0.000 0.980 190 D CA 0.585 54.630 54.000 0.075 0.000 0.907 190 D CB -0.750 40.079 40.800 0.048 0.000 0.899 190 D HN 0.341 nan 8.370 nan 0.000 0.527 191 N N 0.156 118.964 118.700 0.180 0.000 2.696 191 N HA -0.298 4.778 4.740 0.559 0.000 0.249 191 N C -0.335 175.302 175.510 0.211 0.000 1.090 191 N CA 0.156 53.333 53.050 0.212 0.000 0.716 191 N CB -0.620 38.002 38.487 0.224 0.000 1.020 191 N HN 0.463 nan 8.380 nan 0.000 0.548 192 R N 1.255 121.879 120.500 0.206 0.000 2.570 192 R HA 0.231 4.907 4.340 0.559 0.000 0.277 192 R C 0.726 177.239 176.300 0.356 0.000 1.039 192 R CA 0.304 56.537 56.100 0.223 0.000 1.065 192 R CB 0.388 30.767 30.300 0.132 0.000 0.964 192 R HN 0.422 nan 8.270 nan 0.000 0.428 193 I N 1.077 121.838 120.570 0.318 0.000 3.595 193 I HA 0.705 5.211 4.170 0.559 0.000 0.289 193 I C -0.894 175.369 176.117 0.243 0.000 1.145 193 I CA -1.440 60.017 61.300 0.262 0.000 1.071 193 I CB 1.726 39.821 38.000 0.159 0.000 1.364 193 I HN 0.706 nan 8.210 nan 0.000 0.486 194 I N 0.927 121.543 120.570 0.078 0.000 2.785 194 I HA 0.347 4.853 4.170 0.559 0.000 0.293 194 I C -1.614 174.520 176.117 0.029 0.000 1.446 194 I CA -0.264 61.075 61.300 0.065 0.000 1.028 194 I CB 2.250 40.242 38.000 -0.013 0.000 1.349 194 I HN 0.776 nan 8.210 nan 0.000 0.438 195 N N 5.845 124.573 118.700 0.047 0.000 2.488 195 N HA 0.249 5.324 4.740 0.559 0.000 0.274 195 N C 0.943 176.461 175.510 0.013 0.000 1.111 195 N CA -0.554 52.511 53.050 0.025 0.000 0.974 195 N CB 0.939 39.446 38.487 0.033 0.000 1.089 195 N HN 0.572 nan 8.380 nan 0.000 0.465 196 M N 2.444 122.014 119.600 -0.052 0.000 2.267 196 M HA -0.173 4.642 4.480 0.559 0.000 0.263 196 M C 1.570 177.840 176.300 -0.050 0.000 1.063 196 M CA 1.527 56.754 55.300 -0.121 0.000 1.090 196 M CB -0.893 31.469 32.600 -0.398 0.000 1.392 196 M HN 0.649 nan 8.290 nan 0.000 0.422 197 K N -1.016 119.363 120.400 -0.036 0.000 2.439 197 K HA -0.057 4.598 4.320 0.559 0.000 0.197 197 K C 0.838 177.448 176.600 0.017 0.000 1.041 197 K CA 1.089 57.369 56.287 -0.011 0.000 0.970 197 K CB -0.158 32.339 32.500 -0.004 0.000 0.773 197 K HN 0.226 nan 8.250 nan 0.000 0.479 198 N N 0.169 118.891 118.700 0.036 0.000 2.254 198 N HA 0.054 5.129 4.740 0.559 0.000 0.190 198 N C -0.649 174.881 175.510 0.034 0.000 1.107 198 N CA -0.118 52.949 53.050 0.028 0.000 0.869 198 N CB 0.108 38.614 38.487 0.032 0.000 0.983 198 N HN 0.159 nan 8.380 nan 0.000 0.487 199 F N 1.292 121.195 119.950 -0.078 0.000 2.427 199 F HA 0.214 5.076 4.527 0.557 0.000 0.352 199 F C 1.562 177.323 175.800 -0.065 0.000 1.100 199 F CA -0.184 57.763 58.000 -0.089 0.000 1.191 199 F CB 1.092 40.010 39.000 -0.136 0.000 1.128 199 F HN -0.086 nan 8.300 nan 0.000 0.533 200 S N 4.469 119.910 115.700 -0.431 0.000 2.942 200 S HA 0.213 5.019 4.470 0.559 0.000 0.220 200 S C -0.150 174.393 174.600 -0.095 0.000 0.945 200 S CA 0.546 58.669 58.200 -0.128 0.000 0.851 200 S CB -0.149 63.026 63.200 -0.042 0.000 0.820 200 S HN 0.864 nan 8.310 nan 0.000 0.624 201 H N -0.240 118.477 119.070 -0.589 0.000 2.932 201 H HA 0.520 5.409 4.556 0.554 0.000 0.307 201 H C -1.633 173.515 175.328 -0.301 0.000 1.391 201 H CA -1.012 54.835 56.048 -0.336 0.000 1.130 201 H CB 0.298 29.918 29.762 -0.235 0.000 1.836 201 H HN 0.462 nan 8.280 nan 0.000 0.522 202 F N 0.153 119.992 119.950 -0.185 0.000 2.540 202 F HA 0.664 5.072 4.527 -0.198 0.000 0.317 202 F C -1.424 174.333 175.800 -0.071 0.000 1.104 202 F CA -1.170 56.723 58.000 -0.179 0.000 0.913 202 F CB 1.747 40.750 39.000 0.005 0.000 1.170 202 F HN 0.293 nan 8.300 nan 0.000 0.450 203 D N 4.704 125.275 120.400 0.285 0.000 2.492 203 D HA 0.454 5.430 4.640 0.559 0.000 0.248 203 D C -0.488 175.881 176.300 0.115 0.000 1.101 203 D CA 0.023 54.145 54.000 0.203 0.000 0.840 203 D CB 2.609 43.575 40.800 0.277 0.000 1.209 203 D HN 0.571 nan 8.370 nan 0.000 0.524 204 I N 2.527 123.087 120.570 -0.017 0.000 2.336 204 I HA 0.267 4.773 4.170 0.559 0.000 0.292 204 I C -0.582 175.478 176.117 -0.096 0.000 0.991 204 I CA -0.724 60.550 61.300 -0.043 0.000 1.227 204 I CB 0.741 38.658 38.000 -0.137 0.000 1.366 204 I HN 0.161 nan 8.210 nan 0.000 0.466 205 Y N 6.184 126.571 120.300 0.145 0.000 2.446 205 Y HA 0.693 5.584 4.550 0.568 0.000 0.338 205 Y C -0.285 175.661 175.900 0.078 0.000 1.055 205 Y CA -0.801 57.395 58.100 0.160 0.000 1.101 205 Y CB 1.733 40.274 38.460 0.134 0.000 1.221 205 Y HN 0.286 nan 8.280 nan 0.000 0.460 206 L N 3.121 124.489 121.223 0.242 0.000 2.491 206 L HA 0.429 5.104 4.340 0.559 0.000 0.267 206 L C -1.243 175.723 176.870 0.160 0.000 0.971 206 L CA -0.688 54.229 54.840 0.128 0.000 0.857 206 L CB 1.832 43.889 42.059 -0.003 0.000 1.226 206 L HN 0.519 nan 8.230 nan 0.000 0.408 207 E N 2.805 123.067 120.200 0.103 0.000 2.179 207 E HA 0.578 5.264 4.350 0.559 0.000 0.275 207 E C -0.913 175.724 176.600 0.061 0.000 0.945 207 E CA -0.548 55.901 56.400 0.081 0.000 0.792 207 E CB 2.188 31.910 29.700 0.036 0.000 1.125 207 E HN 0.313 nan 8.360 nan 0.000 0.397 208 K N 0.000 120.440 120.400 0.067 0.000 2.780 208 K HA 0.000 4.655 4.320 0.559 0.000 0.191 208 K CA 0.000 56.309 56.287 0.037 0.000 0.838 208 K CB 0.000 32.527 32.500 0.045 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543