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 1q03_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAEG DATA SEQUENCE GGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPVS 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.825 175.800 0.041 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 N N 3.315 122.007 118.700 -0.013 0.000 2.420 2 N HA 0.430 5.170 4.740 0.000 0.000 0.262 2 N C -0.519 174.906 175.510 -0.142 0.000 1.144 2 N CA 0.262 53.288 53.050 -0.041 0.000 0.952 2 N CB 1.324 39.820 38.487 0.016 0.000 1.081 2 N HN 0.309 nan 8.380 nan 0.000 0.480 3 L N 3.558 124.670 121.223 -0.184 0.000 2.334 3 L HA 0.562 4.902 4.340 0.000 0.000 0.272 3 L C -1.917 174.892 176.870 -0.100 0.000 1.020 3 L CA -1.962 52.759 54.840 -0.197 0.000 0.812 3 L CB 1.536 43.430 42.059 -0.275 0.000 1.264 3 L HN 0.245 nan 8.230 nan 0.000 0.439 4 P HA 0.161 nan 4.420 nan 0.000 0.275 4 P C -2.162 175.099 177.300 -0.065 0.000 1.228 4 P CA -1.220 61.848 63.100 -0.055 0.000 0.786 4 P CB 0.464 32.141 31.700 -0.039 0.000 0.927 5 P HA -0.011 nan 4.420 nan 0.000 0.229 5 P C 0.951 178.198 177.300 -0.088 0.000 1.160 5 P CA 0.568 63.632 63.100 -0.060 0.000 0.777 5 P CB -0.061 31.616 31.700 -0.037 0.000 0.814 6 G N 1.217 109.958 108.800 -0.098 0.000 2.667 6 G HA2 0.241 4.201 3.960 0.000 0.000 0.250 6 G HA3 0.241 4.201 3.960 0.000 0.000 0.250 6 G C -0.053 174.676 174.900 -0.285 0.000 1.212 6 G CA -0.340 44.679 45.100 -0.134 0.000 0.874 6 G HN 0.416 nan 8.290 nan 0.000 0.561 7 N N -2.726 115.795 118.700 -0.299 0.000 2.619 7 N HA 0.456 5.196 4.740 0.000 0.000 0.294 7 N C -0.717 174.511 175.510 -0.470 0.000 1.279 7 N CA -0.922 51.840 53.050 -0.480 0.000 0.867 7 N CB 0.952 39.308 38.487 -0.218 0.000 1.329 7 N HN 0.373 nan 8.380 nan 0.000 0.557 8 Y N -1.300 119.025 120.300 0.043 0.000 2.636 8 Y HA 0.440 4.991 4.550 0.000 0.000 0.260 8 Y C 1.229 177.152 175.900 0.038 0.000 1.177 8 Y CA -0.655 57.474 58.100 0.047 0.000 1.209 8 Y CB -0.034 38.463 38.460 0.060 0.000 1.166 8 Y HN 0.450 nan 8.280 nan 0.000 0.531 9 K N 1.167 121.627 120.400 0.101 0.000 2.009 9 K HA -0.123 4.197 4.320 0.000 0.000 0.210 9 K C 0.442 177.084 176.600 0.070 0.000 1.049 9 K CA 1.416 57.749 56.287 0.076 0.000 0.929 9 K CB 0.007 32.529 32.500 0.036 0.000 0.714 9 K HN 0.252 nan 8.250 nan 0.000 0.440 10 K N 0.779 121.213 120.400 0.057 0.000 2.139 10 K HA 0.273 4.594 4.320 0.000 0.000 0.243 10 K C -2.484 174.151 176.600 0.058 0.000 0.983 10 K CA -2.184 54.130 56.287 0.045 0.000 0.890 10 K CB 1.067 33.583 32.500 0.026 0.000 1.090 10 K HN -0.068 nan 8.250 nan 0.000 0.445 11 P HA 0.170 nan 4.420 nan 0.000 0.274 11 P C -1.123 176.199 177.300 0.036 0.000 1.256 11 P CA -0.274 62.846 63.100 0.033 0.000 0.795 11 P CB 0.880 32.583 31.700 0.006 0.000 1.038 12 K N -0.230 120.193 120.400 0.038 0.000 2.499 12 K HA 0.573 4.893 4.320 0.000 0.000 0.277 12 K C -0.866 175.766 176.600 0.053 0.000 1.025 12 K CA -0.902 55.416 56.287 0.052 0.000 0.900 12 K CB 1.494 34.046 32.500 0.087 0.000 1.494 12 K HN 0.306 nan 8.250 nan 0.000 0.442 13 L N 2.096 123.374 121.223 0.092 0.000 2.307 13 L HA 0.466 4.807 4.340 0.000 0.000 0.284 13 L C -0.630 176.407 176.870 0.280 0.000 1.023 13 L CA -0.867 54.067 54.840 0.157 0.000 0.810 13 L CB 1.037 43.166 42.059 0.116 0.000 1.231 13 L HN 0.327 nan 8.230 nan 0.000 0.423 14 L N 3.982 125.380 121.223 0.292 0.000 2.288 14 L HA 0.262 4.602 4.340 0.000 0.000 0.283 14 L C -0.689 176.502 176.870 0.536 0.000 1.072 14 L CA -0.459 54.581 54.840 0.334 0.000 0.862 14 L CB 0.223 42.309 42.059 0.044 0.000 1.245 14 L HN 0.472 nan 8.230 nan 0.000 0.432 15 Y N 3.688 124.214 120.300 0.377 0.000 2.393 15 Y HA 0.133 4.683 4.550 0.000 0.000 0.338 15 Y C 0.157 176.091 175.900 0.057 0.000 1.029 15 Y CA -0.419 57.767 58.100 0.142 0.000 1.239 15 Y CB 0.893 39.420 38.460 0.112 0.000 1.170 15 Y HN 0.561 nan 8.280 nan 0.000 0.515 16 C N 7.199 126.132 119.300 -0.613 0.000 2.303 16 C HA 0.254 4.714 4.460 0.000 0.000 0.341 16 C C 1.630 176.016 174.990 -1.007 0.000 1.244 16 C CA 0.249 58.717 59.018 -0.917 0.000 1.765 16 C CB -1.301 25.940 27.740 -0.831 0.000 2.379 16 C HN 1.063 nan 8.230 nan 0.000 0.530 17 S N 4.573 119.826 115.700 -0.745 0.000 2.442 17 S HA -0.178 4.292 4.470 0.000 0.000 0.236 17 S C 1.737 176.087 174.600 -0.416 0.000 1.007 17 S CA 1.607 59.510 58.200 -0.496 0.000 0.965 17 S CB -0.452 62.589 63.200 -0.265 0.000 0.773 17 S HN 0.895 nan 8.310 nan 0.000 0.504 18 N N 2.900 121.328 118.700 -0.453 0.000 2.007 18 N HA -0.068 4.672 4.740 0.000 0.000 0.197 18 N C 1.508 176.887 175.510 -0.219 0.000 1.050 18 N CA 2.180 55.045 53.050 -0.308 0.000 0.856 18 N CB -1.051 37.253 38.487 -0.306 0.000 1.050 18 N HN 0.557 nan 8.380 nan 0.000 0.423 19 G N -3.050 105.630 108.800 -0.199 0.000 3.441 19 G HA2 0.390 4.350 3.960 0.000 0.000 0.263 19 G HA3 0.390 4.350 3.960 0.000 0.000 0.263 19 G C 0.542 175.230 174.900 -0.353 0.000 1.014 19 G CA 0.328 45.352 45.100 -0.127 0.000 0.833 19 G HN 0.673 nan 8.290 nan 0.000 0.514 20 G N 0.157 108.647 108.800 -0.517 0.000 2.149 20 G HA2 -0.234 3.726 3.960 0.000 0.000 0.235 20 G HA3 -0.234 3.726 3.960 0.000 0.000 0.235 20 G C -0.073 174.389 174.900 -0.731 0.000 1.018 20 G CA 0.141 44.872 45.100 -0.616 0.000 0.728 20 G HN 0.717 nan 8.290 nan 0.000 0.508 21 H N -1.162 117.559 119.070 -0.581 0.000 2.472 21 H HA 0.660 5.216 4.556 0.000 0.000 0.335 21 H C -0.021 175.022 175.328 -0.474 0.000 1.136 21 H CA -0.449 55.346 56.048 -0.421 0.000 1.264 21 H CB 0.744 30.387 29.762 -0.198 0.000 1.486 21 H HN 0.131 nan 8.280 nan 0.000 0.517 22 F N 1.600 121.676 119.950 0.209 0.000 2.408 22 F HA 0.156 4.683 4.527 0.000 0.000 0.344 22 F C 0.083 175.983 175.800 0.166 0.000 1.112 22 F CA -0.968 57.152 58.000 0.200 0.000 1.096 22 F CB 0.616 39.717 39.000 0.169 0.000 1.129 22 F HN 0.302 nan 8.300 nan 0.000 0.486 23 L N 4.646 126.054 121.223 0.309 0.000 2.499 23 L HA 0.209 4.549 4.340 0.000 0.000 0.273 23 L C 0.002 176.951 176.870 0.133 0.000 1.195 23 L CA 0.406 55.348 54.840 0.170 0.000 0.882 23 L CB 0.030 42.111 42.059 0.037 0.000 1.133 23 L HN 0.712 nan 8.230 nan 0.000 0.483 24 R N 5.409 125.966 120.500 0.095 0.000 2.621 24 R HA 0.634 4.975 4.340 0.000 0.000 0.292 24 R C -1.452 174.868 176.300 0.033 0.000 0.969 24 R CA -0.651 55.502 56.100 0.087 0.000 0.887 24 R CB 1.069 31.440 30.300 0.119 0.000 1.180 24 R HN 0.751 nan 8.270 nan 0.000 0.450 25 I N 6.370 126.955 120.570 0.025 0.000 2.390 25 I HA 0.246 4.416 4.170 0.000 0.000 0.283 25 I C -0.210 175.866 176.117 -0.069 0.000 1.016 25 I CA -0.660 60.629 61.300 -0.019 0.000 1.151 25 I CB 1.486 39.466 38.000 -0.033 0.000 1.293 25 I HN 0.458 nan 8.210 nan 0.000 0.458 26 L N 7.523 128.673 121.223 -0.122 0.000 2.439 26 L HA 0.269 4.609 4.340 0.000 0.000 0.261 26 L C -1.292 175.420 176.870 -0.264 0.000 1.153 26 L CA -1.399 53.267 54.840 -0.291 0.000 0.808 26 L CB 0.473 42.425 42.059 -0.180 0.000 1.126 26 L HN 0.296 nan 8.230 nan 0.000 0.460 27 P HA -0.202 nan 4.420 nan 0.000 0.216 27 P C 0.580 177.832 177.300 -0.081 0.000 1.153 27 P CA 1.294 64.288 63.100 -0.177 0.000 0.858 27 P CB -0.003 31.605 31.700 -0.153 0.000 0.789 28 D N -1.875 118.481 120.400 -0.073 0.000 2.352 28 D HA 0.051 4.691 4.640 0.000 0.000 0.232 28 D C 1.373 177.670 176.300 -0.004 0.000 1.055 28 D CA 0.675 54.658 54.000 -0.029 0.000 0.891 28 D CB -1.030 39.755 40.800 -0.026 0.000 0.897 28 D HN 0.273 nan 8.370 nan 0.000 0.529 29 G N -0.536 108.260 108.800 -0.006 0.000 2.176 29 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 29 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 29 G C 0.442 175.373 174.900 0.052 0.000 0.979 29 G CA 0.295 45.422 45.100 0.045 0.000 0.641 29 G HN 0.471 nan 8.290 nan 0.000 0.530 30 T N 0.993 115.555 114.554 0.012 0.000 2.916 30 T HA 0.458 4.808 4.350 0.000 0.000 0.303 30 T C 0.331 175.034 174.700 0.006 0.000 1.025 30 T CA 0.226 62.334 62.100 0.014 0.000 1.142 30 T CB 2.251 71.114 68.868 -0.008 0.000 0.947 30 T HN 0.489 nan 8.240 nan 0.000 0.544 31 V N 5.067 124.993 119.914 0.020 0.000 2.417 31 V HA 0.580 4.701 4.120 0.000 0.000 0.291 31 V C -0.204 175.890 176.094 -0.001 0.000 1.024 31 V CA -0.640 61.664 62.300 0.006 0.000 0.861 31 V CB 1.608 33.437 31.823 0.009 0.000 0.985 31 V HN 1.108 nan 8.190 nan 0.000 0.436 32 D N 3.334 123.733 120.400 -0.001 0.000 3.309 32 D HA 0.608 5.248 4.640 0.000 0.000 0.335 32 D C -0.301 176.003 176.300 0.006 0.000 1.393 32 D CA -0.198 53.793 54.000 -0.015 0.000 0.963 32 D CB 1.524 42.310 40.800 -0.022 0.000 1.431 32 D HN 0.715 nan 8.370 nan 0.000 0.583 33 G N -1.598 107.187 108.800 -0.025 0.000 2.620 33 G HA2 0.553 4.513 3.960 0.000 0.000 0.301 33 G HA3 0.553 4.513 3.960 0.000 0.000 0.301 33 G C -1.396 173.595 174.900 0.153 0.000 1.347 33 G CA -0.415 44.713 45.100 0.047 0.000 0.971 33 G HN 0.552 nan 8.290 nan 0.000 0.488 34 T N -0.619 114.113 114.554 0.297 0.000 2.903 34 T HA 0.455 4.805 4.350 0.000 0.000 0.299 34 T C 0.746 175.656 174.700 0.350 0.000 1.093 34 T CA -0.659 61.641 62.100 0.334 0.000 1.002 34 T CB 1.761 70.775 68.868 0.244 0.000 1.127 34 T HN 0.400 nan 8.240 nan 0.000 0.488 35 R N 0.813 121.447 120.500 0.224 0.000 2.280 35 R HA 0.129 4.469 4.340 0.000 0.000 0.195 35 R C -0.116 176.389 176.300 0.342 0.000 0.935 35 R CA -0.080 56.123 56.100 0.171 0.000 1.033 35 R CB 0.110 30.398 30.300 -0.020 0.000 0.964 35 R HN 0.546 nan 8.270 nan 0.000 0.489 36 D N 1.330 121.881 120.400 0.252 0.000 2.342 36 D HA -0.011 4.629 4.640 0.000 0.000 0.260 36 D C 0.647 177.010 176.300 0.106 0.000 1.278 36 D CA 0.199 54.294 54.000 0.159 0.000 0.910 36 D CB 0.685 41.548 40.800 0.104 0.000 1.079 36 D HN 0.004 nan 8.370 nan 0.000 0.496 37 R N 1.778 122.288 120.500 0.018 0.000 2.235 37 R HA -0.050 4.290 4.340 0.000 0.000 0.213 37 R C 1.787 177.990 176.300 -0.163 0.000 1.059 37 R CA 0.948 56.912 56.100 -0.227 0.000 0.997 37 R CB -0.054 30.125 30.300 -0.200 0.000 0.884 37 R HN 0.435 nan 8.270 nan 0.000 0.462 38 S N 0.127 115.784 115.700 -0.072 0.000 2.593 38 S HA -0.041 4.429 4.470 0.000 0.000 0.217 38 S C 0.574 175.133 174.600 -0.067 0.000 0.966 38 S CA -0.343 57.817 58.200 -0.067 0.000 0.914 38 S CB 0.005 63.183 63.200 -0.037 0.000 0.776 38 S HN 0.108 nan 8.310 nan 0.000 0.523 39 D N 1.761 122.130 120.400 -0.051 0.000 2.458 39 D HA 0.013 4.653 4.640 0.000 0.000 0.243 39 D C 0.354 176.585 176.300 -0.114 0.000 1.146 39 D CA 0.202 54.179 54.000 -0.038 0.000 0.877 39 D CB 0.785 41.608 40.800 0.039 0.000 1.176 39 D HN 0.200 nan 8.370 nan 0.000 0.461 40 Q N 2.251 121.915 119.800 -0.227 0.000 2.365 40 Q HA -0.012 4.328 4.340 0.000 0.000 0.203 40 Q C 0.035 175.759 176.000 -0.460 0.000 0.929 40 Q CA 0.410 56.004 55.803 -0.349 0.000 0.948 40 Q CB -0.025 28.469 28.738 -0.406 0.000 1.043 40 Q HN 0.554 nan 8.270 nan 0.000 0.505 41 H N -0.607 118.455 119.070 -0.014 0.000 2.510 41 H HA 0.235 4.791 4.556 0.000 0.000 0.266 41 H C 1.262 176.587 175.328 -0.004 0.000 1.146 41 H CA -0.069 55.971 56.048 -0.013 0.000 0.993 41 H CB 0.314 30.075 29.762 -0.003 0.000 1.727 41 H HN 0.163 nan 8.280 nan 0.000 0.590 42 I N -2.703 117.898 120.570 0.051 0.000 4.227 42 I HA 0.240 4.410 4.170 0.000 0.000 0.334 42 I C -0.354 175.768 176.117 0.009 0.000 1.341 42 I CA -0.385 60.949 61.300 0.055 0.000 1.123 42 I CB 0.394 38.432 38.000 0.062 0.000 1.097 42 I HN -0.112 nan 8.210 nan 0.000 0.399 43 Q N 3.316 123.101 119.800 -0.025 0.000 2.307 43 Q HA 0.544 4.884 4.340 0.000 0.000 0.261 43 Q C -0.936 175.047 176.000 -0.029 0.000 1.051 43 Q CA 0.698 56.480 55.803 -0.035 0.000 0.911 43 Q CB 1.108 29.815 28.738 -0.052 0.000 1.227 43 Q HN 0.457 nan 8.270 nan 0.000 0.418 44 L N 2.177 123.386 121.223 -0.024 0.000 2.341 44 L HA 0.453 4.793 4.340 0.000 0.000 0.278 44 L C -0.275 176.578 176.870 -0.027 0.000 1.005 44 L CA -1.219 53.594 54.840 -0.044 0.000 0.818 44 L CB 1.727 43.746 42.059 -0.066 0.000 1.259 44 L HN 0.420 nan 8.230 nan 0.000 0.418 45 Q N 3.151 122.926 119.800 -0.042 0.000 2.360 45 Q HA 0.502 4.842 4.340 0.000 0.000 0.254 45 Q C -1.354 174.647 176.000 0.002 0.000 0.975 45 Q CA -0.233 55.565 55.803 -0.007 0.000 0.912 45 Q CB 1.218 29.943 28.738 -0.022 0.000 1.212 45 Q HN 0.460 nan 8.270 nan 0.000 0.452 46 L N 2.661 123.911 121.223 0.045 0.000 2.357 46 L HA 0.665 5.005 4.340 0.000 0.000 0.273 46 L C -0.137 176.681 176.870 -0.087 0.000 1.080 46 L CA 0.137 54.974 54.840 -0.005 0.000 0.803 46 L CB 1.738 43.834 42.059 0.061 0.000 1.174 46 L HN 0.851 nan 8.230 nan 0.000 0.443 47 S N 0.986 116.566 115.700 -0.199 0.000 2.569 47 S HA 0.924 5.394 4.470 0.000 0.000 0.280 47 S C -0.757 173.616 174.600 -0.378 0.000 1.111 47 S CA -0.809 57.267 58.200 -0.207 0.000 0.887 47 S CB 1.703 64.944 63.200 0.069 0.000 1.095 47 S HN 0.757 nan 8.310 nan 0.000 0.476 48 A N 0.763 123.398 122.820 -0.307 0.000 2.310 48 A HA 0.767 5.087 4.320 0.000 0.000 0.299 48 A C 0.444 177.995 177.584 -0.055 0.000 1.147 48 A CA -0.294 51.625 52.037 -0.197 0.000 0.818 48 A CB 0.902 19.921 19.000 0.032 0.000 1.096 48 A HN 0.972 nan 8.150 nan 0.000 0.495 49 E N 1.575 121.716 120.200 -0.099 0.000 3.770 49 E HA 0.506 4.856 4.350 0.000 0.000 0.331 49 E C 1.114 177.702 176.600 -0.020 0.000 0.714 49 E CA 0.613 56.968 56.400 -0.076 0.000 1.547 49 E CB -0.299 29.254 29.700 -0.244 0.000 2.420 49 E HN 0.793 nan 8.360 nan 0.000 0.501 50 G N -0.681 108.101 108.800 -0.030 0.000 2.553 50 G HA2 0.409 4.369 3.960 0.000 0.000 0.278 50 G HA3 0.409 4.369 3.960 0.000 0.000 0.278 50 G C 0.113 175.056 174.900 0.072 0.000 1.349 50 G CA -0.314 44.798 45.100 0.020 0.000 1.037 50 G HN 0.405 nan 8.290 nan 0.000 0.508 51 G N -1.835 107.040 108.800 0.126 0.000 2.313 51 G HA2 0.504 4.464 3.960 0.000 0.000 0.250 51 G HA3 0.504 4.464 3.960 0.000 0.000 0.250 51 G C 1.228 176.309 174.900 0.302 0.000 1.281 51 G CA 0.796 46.042 45.100 0.244 0.000 0.917 51 G HN 1.936 nan 8.290 nan 0.000 0.501 52 G N 1.601 110.515 108.800 0.191 0.000 2.175 52 G HA2 -0.253 3.708 3.960 0.000 0.000 0.265 52 G HA3 -0.253 3.708 3.960 0.000 0.000 0.265 52 G C 0.235 175.175 174.900 0.067 0.000 0.979 52 G CA 0.767 45.896 45.100 0.048 0.000 0.663 52 G HN 0.794 nan 8.290 nan 0.000 0.533 53 E N -0.514 119.717 120.200 0.052 0.000 2.202 53 E HA 0.655 5.005 4.350 0.000 0.000 0.272 53 E C 0.183 176.723 176.600 -0.099 0.000 0.951 53 E CA -0.473 55.912 56.400 -0.024 0.000 0.813 53 E CB 2.666 32.311 29.700 -0.090 0.000 1.151 53 E HN 0.788 nan 8.360 nan 0.000 0.398 54 V N -0.698 119.154 119.914 -0.103 0.000 3.159 54 V HA 0.550 4.670 4.120 0.000 0.000 0.308 54 V C -1.576 174.430 176.094 -0.145 0.000 1.190 54 V CA -0.945 61.253 62.300 -0.170 0.000 1.037 54 V CB 1.288 33.062 31.823 -0.082 0.000 1.060 54 V HN 0.558 nan 8.190 nan 0.000 0.437 55 Y N 1.361 121.671 120.300 0.015 0.000 2.409 55 Y HA 0.774 5.324 4.550 0.000 0.000 0.339 55 Y C 0.060 176.003 175.900 0.071 0.000 1.033 55 Y CA -1.323 56.848 58.100 0.119 0.000 1.094 55 Y CB 2.047 40.598 38.460 0.152 0.000 1.210 55 Y HN 0.596 nan 8.280 nan 0.000 0.456 56 I N 3.814 124.544 120.570 0.267 0.000 2.411 56 I HA 0.343 4.513 4.170 0.000 0.000 0.284 56 I C -0.549 175.560 176.117 -0.012 0.000 1.012 56 I CA -0.685 60.625 61.300 0.017 0.000 1.119 56 I CB 1.261 39.147 38.000 -0.191 0.000 1.261 56 I HN 0.394 nan 8.210 nan 0.000 0.448 57 K N 4.150 124.478 120.400 -0.119 0.000 2.259 57 K HA 0.427 4.748 4.320 0.000 0.000 0.252 57 K C -0.362 176.100 176.600 -0.230 0.000 0.936 57 K CA -0.472 55.614 56.287 -0.336 0.000 0.810 57 K CB 1.981 34.140 32.500 -0.568 0.000 1.143 57 K HN 0.485 nan 8.250 nan 0.000 0.427 58 S N 1.864 117.424 115.700 -0.233 0.000 2.455 58 S HA 0.008 4.478 4.470 0.000 0.000 0.278 58 S C 1.242 175.768 174.600 -0.123 0.000 1.216 58 S CA -0.255 57.870 58.200 -0.125 0.000 1.055 58 S CB 0.499 63.652 63.200 -0.077 0.000 0.939 58 S HN 0.732 nan 8.310 nan 0.000 0.494 59 T N 2.290 116.795 114.554 -0.082 0.000 2.904 59 T HA -0.077 4.273 4.350 0.000 0.000 0.267 59 T C 1.495 176.165 174.700 -0.050 0.000 1.059 59 T CA 1.135 63.193 62.100 -0.071 0.000 1.137 59 T CB -0.326 68.510 68.868 -0.053 0.000 0.879 59 T HN 0.620 nan 8.240 nan 0.000 0.467 60 E N 2.140 122.324 120.200 -0.027 0.000 2.072 60 E HA -0.095 4.255 4.350 0.000 0.000 0.191 60 E C 2.238 178.854 176.600 0.026 0.000 0.985 60 E CA 1.987 58.386 56.400 -0.002 0.000 0.801 60 E CB -0.501 29.206 29.700 0.012 0.000 0.750 60 E HN 0.756 nan 8.360 nan 0.000 0.452 61 T N -4.859 109.712 114.554 0.027 0.000 2.985 61 T HA 0.354 4.704 4.350 0.000 0.000 0.254 61 T C 1.504 176.181 174.700 -0.039 0.000 1.021 61 T CA 0.554 62.661 62.100 0.011 0.000 0.957 61 T CB 0.481 69.362 68.868 0.022 0.000 1.047 61 T HN 0.328 nan 8.240 nan 0.000 0.511 62 G N 1.430 110.172 108.800 -0.096 0.000 2.179 62 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 62 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 62 G C -0.070 174.689 174.900 -0.236 0.000 0.977 62 G CA 0.239 45.239 45.100 -0.166 0.000 0.641 62 G HN 0.709 nan 8.290 nan 0.000 0.533 63 Q N -0.776 118.928 119.800 -0.159 0.000 2.354 63 Q HA 0.561 4.901 4.340 0.000 0.000 0.244 63 Q C -0.551 175.314 176.000 -0.226 0.000 0.969 63 Q CA -0.116 55.631 55.803 -0.093 0.000 0.885 63 Q CB 0.659 29.381 28.738 -0.027 0.000 1.241 63 Q HN 0.420 nan 8.270 nan 0.000 0.461 64 Y N 0.415 120.679 120.300 -0.060 0.000 2.409 64 Y HA 0.288 4.838 4.550 0.000 0.000 0.339 64 Y C -0.175 175.678 175.900 -0.078 0.000 1.033 64 Y CA -1.012 57.054 58.100 -0.057 0.000 1.094 64 Y CB 1.007 39.429 38.460 -0.064 0.000 1.210 64 Y HN 0.493 nan 8.280 nan 0.000 0.456 65 L N 3.087 124.368 121.223 0.097 0.000 2.453 65 L HA 0.580 4.921 4.340 0.000 0.000 0.272 65 L C -0.257 176.692 176.870 0.132 0.000 1.182 65 L CA 0.337 55.191 54.840 0.023 0.000 0.858 65 L CB -0.147 41.864 42.059 -0.081 0.000 1.120 65 L HN 0.735 nan 8.230 nan 0.000 0.474 66 A N 6.202 128.969 122.820 -0.088 0.000 2.587 66 A HA 0.737 5.057 4.320 0.000 0.000 0.293 66 A C -1.189 176.384 177.584 -0.018 0.000 1.087 66 A CA -0.679 51.257 52.037 -0.168 0.000 0.692 66 A CB 1.417 19.955 19.000 -0.770 0.000 1.291 66 A HN 0.775 nan 8.150 nan 0.000 0.407 67 M N 2.320 122.030 119.600 0.184 0.000 2.259 67 M HA 0.442 4.923 4.480 0.000 0.000 0.304 67 M C -1.170 175.380 176.300 0.417 0.000 1.019 67 M CA -0.580 54.922 55.300 0.336 0.000 0.922 67 M CB 1.311 34.148 32.600 0.395 0.000 1.600 67 M HN 0.940 nan 8.290 nan 0.000 0.433 68 D N 2.158 122.824 120.400 0.445 0.000 2.451 68 D HA 0.202 4.842 4.640 0.000 0.000 0.259 68 D C 1.029 177.495 176.300 0.277 0.000 1.201 68 D CA -0.018 54.196 54.000 0.357 0.000 1.028 68 D CB 0.330 41.226 40.800 0.160 0.000 1.095 68 D HN 0.700 nan 8.370 nan 0.000 0.539 69 T N -3.835 110.868 114.554 0.248 0.000 3.025 69 T HA -0.134 4.216 4.350 0.000 0.000 0.270 69 T C 0.707 175.503 174.700 0.160 0.000 1.126 69 T CA 0.900 63.139 62.100 0.233 0.000 1.105 69 T CB -0.280 68.714 68.868 0.211 0.000 0.884 69 T HN 0.369 nan 8.240 nan 0.000 0.522 70 D N 0.897 121.325 120.400 0.047 0.000 2.340 70 D HA 0.250 4.890 4.640 0.000 0.000 0.217 70 D C 1.578 177.664 176.300 -0.357 0.000 1.081 70 D CA 0.654 54.615 54.000 -0.065 0.000 0.842 70 D CB 0.233 40.999 40.800 -0.056 0.000 0.934 70 D HN 0.613 nan 8.370 nan 0.000 0.511 71 G N 1.013 109.578 108.800 -0.392 0.000 2.143 71 G HA2 -0.275 3.685 3.960 0.000 0.000 0.249 71 G HA3 -0.275 3.685 3.960 0.000 0.000 0.249 71 G C 0.074 174.807 174.900 -0.278 0.000 0.981 71 G CA -0.107 44.586 45.100 -0.678 0.000 0.665 71 G HN 0.220 nan 8.290 nan 0.000 0.528 72 L N 0.650 121.817 121.223 -0.094 0.000 2.307 72 L HA 0.640 4.980 4.340 0.000 0.000 0.282 72 L C 1.052 178.014 176.870 0.153 0.000 1.051 72 L CA -0.665 54.175 54.840 -0.001 0.000 0.804 72 L CB 1.339 43.393 42.059 -0.009 0.000 1.197 72 L HN 0.122 nan 8.230 nan 0.000 0.431 73 L N 3.738 125.040 121.223 0.132 0.000 2.436 73 L HA 0.407 4.747 4.340 0.000 0.000 0.265 73 L C -0.760 176.262 176.870 0.254 0.000 1.168 73 L CA -0.388 54.553 54.840 0.169 0.000 0.815 73 L CB 0.510 42.611 42.059 0.070 0.000 1.109 73 L HN 0.634 nan 8.230 nan 0.000 0.462 74 Y N -0.600 119.741 120.300 0.068 0.000 2.641 74 Y HA 0.615 5.165 4.550 0.000 0.000 0.333 74 Y C -0.371 175.568 175.900 0.065 0.000 1.174 74 Y CA -1.461 56.668 58.100 0.049 0.000 1.057 74 Y CB 0.826 39.312 38.460 0.043 0.000 1.322 74 Y HN 0.501 nan 8.280 nan 0.000 0.457 75 G N 1.442 110.294 108.800 0.085 0.000 2.333 75 G HA2 0.427 4.387 3.960 0.000 0.000 0.290 75 G HA3 0.427 4.387 3.960 0.000 0.000 0.290 75 G C -0.823 174.123 174.900 0.076 0.000 1.150 75 G CA -0.295 44.807 45.100 0.004 0.000 0.895 75 G HN 0.735 nan 8.290 nan 0.000 0.444 76 S N 1.362 117.049 115.700 -0.022 0.000 2.541 76 S HA 0.227 4.697 4.470 0.000 0.000 0.283 76 S C 1.200 175.893 174.600 0.155 0.000 1.196 76 S CA -0.691 57.571 58.200 0.103 0.000 1.062 76 S CB 1.352 64.552 63.200 0.001 0.000 1.009 76 S HN 0.547 nan 8.310 nan 0.000 0.502 77 Q N 1.709 121.597 119.800 0.147 0.000 2.297 77 Q HA 0.039 4.379 4.340 0.000 0.000 0.204 77 Q C 0.874 176.956 176.000 0.135 0.000 0.962 77 Q CA 0.893 56.769 55.803 0.121 0.000 0.879 77 Q CB -0.263 28.526 28.738 0.085 0.000 0.947 77 Q HN 0.884 nan 8.270 nan 0.000 0.462 78 T N -1.893 112.714 114.554 0.088 0.000 2.896 78 T HA 0.523 4.873 4.350 0.000 0.000 0.297 78 T C -2.915 171.618 174.700 -0.279 0.000 1.108 78 T CA -2.153 59.919 62.100 -0.047 0.000 1.004 78 T CB 2.988 71.823 68.868 -0.056 0.000 1.159 78 T HN -0.185 nan 8.240 nan 0.000 0.499 79 P HA 0.337 nan 4.420 nan 0.000 0.288 79 P C -1.296 175.749 177.300 -0.425 0.000 1.363 79 P CA -0.319 62.187 63.100 -0.990 0.000 0.837 79 P CB 0.388 30.965 31.700 -1.871 0.000 0.981 80 N N 1.619 120.214 118.700 -0.175 0.000 3.201 80 N HA 0.153 4.893 4.740 0.000 0.000 0.344 80 N C 1.062 176.579 175.510 0.011 0.000 1.465 80 N CA -0.892 52.126 53.050 -0.054 0.000 0.731 80 N CB 0.174 38.640 38.487 -0.035 0.000 1.677 80 N HN 0.233 nan 8.380 nan 0.000 0.631 81 E N -0.731 119.458 120.200 -0.018 0.000 2.209 81 E HA -0.204 4.146 4.350 0.000 0.000 0.196 81 E C 0.454 176.992 176.600 -0.104 0.000 0.993 81 E CA 1.276 57.640 56.400 -0.060 0.000 0.819 81 E CB -0.400 29.258 29.700 -0.070 0.000 0.745 81 E HN 0.649 nan 8.360 nan 0.000 0.477 82 E N -0.095 120.072 120.200 -0.054 0.000 2.482 82 E HA -0.022 4.328 4.350 0.000 0.000 0.196 82 E C 1.156 177.660 176.600 -0.160 0.000 1.047 82 E CA 0.518 56.884 56.400 -0.057 0.000 0.869 82 E CB 0.171 29.931 29.700 0.100 0.000 0.836 82 E HN 0.401 nan 8.360 nan 0.000 0.520 83 C N 0.585 119.820 119.300 -0.108 0.000 2.906 83 C HA 0.275 4.735 4.460 0.000 0.000 0.274 83 C C 0.984 175.927 174.990 -0.079 0.000 1.257 83 C CA -0.551 58.467 59.018 -0.001 0.000 1.695 83 C CB -0.583 27.249 27.740 0.154 0.000 1.958 83 C HN 0.223 nan 8.230 nan 0.000 0.619 84 L N 1.320 122.338 121.223 -0.341 0.000 2.305 84 L HA 0.482 4.822 4.340 0.000 0.000 0.281 84 L C -0.734 175.773 176.870 -0.604 0.000 1.085 84 L CA 0.195 54.780 54.840 -0.425 0.000 0.813 84 L CB 0.674 42.502 42.059 -0.386 0.000 1.157 84 L HN 0.149 nan 8.230 nan 0.000 0.436 85 F N 2.711 122.619 119.950 -0.070 0.000 2.563 85 F HA 0.462 4.989 4.527 0.000 0.000 0.316 85 F C -0.206 175.611 175.800 0.029 0.000 1.076 85 F CA -0.742 57.273 58.000 0.025 0.000 0.921 85 F CB 1.654 40.730 39.000 0.127 0.000 1.209 85 F HN 0.133 nan 8.300 nan 0.000 0.462 86 L N 2.230 123.577 121.223 0.205 0.000 2.295 86 L HA 0.316 4.656 4.340 0.000 0.000 0.288 86 L C 0.054 176.976 176.870 0.086 0.000 1.079 86 L CA -0.233 54.671 54.840 0.107 0.000 0.830 86 L CB 0.700 42.796 42.059 0.062 0.000 1.200 86 L HN 0.650 nan 8.230 nan 0.000 0.438 87 E N 5.195 125.422 120.200 0.045 0.000 2.152 87 E HA 0.293 4.643 4.350 0.000 0.000 0.285 87 E C -0.782 175.726 176.600 -0.153 0.000 1.043 87 E CA -0.644 55.671 56.400 -0.142 0.000 0.839 87 E CB 0.666 30.393 29.700 0.046 0.000 1.069 87 E HN 0.434 nan 8.360 nan 0.000 0.399 88 R N 3.274 123.660 120.500 -0.191 0.000 2.771 88 R HA 0.375 4.715 4.340 0.000 0.000 0.274 88 R C -0.799 175.469 176.300 -0.053 0.000 0.987 88 R CA -1.127 54.917 56.100 -0.092 0.000 0.908 88 R CB 1.132 31.441 30.300 0.016 0.000 1.213 88 R HN 0.544 nan 8.270 nan 0.000 0.468 89 L N 1.189 122.401 121.223 -0.019 0.000 2.436 89 L HA 0.342 4.682 4.340 0.000 0.000 0.265 89 L C -0.249 176.679 176.870 0.097 0.000 1.168 89 L CA 0.307 55.162 54.840 0.025 0.000 0.815 89 L CB 0.684 42.748 42.059 0.009 0.000 1.109 89 L HN 0.647 nan 8.230 nan 0.000 0.462 90 E N 2.075 122.364 120.200 0.148 0.000 2.331 90 E HA 0.317 4.667 4.350 0.000 0.000 0.275 90 E C -0.761 175.978 176.600 0.231 0.000 0.895 90 E CA -0.297 56.225 56.400 0.203 0.000 0.753 90 E CB 1.227 31.070 29.700 0.238 0.000 1.216 90 E HN 0.605 nan 8.360 nan 0.000 0.434 91 E N 2.635 122.947 120.200 0.188 0.000 2.539 91 E HA -0.331 4.019 4.350 0.000 0.000 0.253 91 E C -0.669 176.012 176.600 0.134 0.000 1.145 91 E CA 0.839 57.343 56.400 0.174 0.000 0.738 91 E CB -1.617 28.241 29.700 0.264 0.000 1.308 91 E HN 0.799 nan 8.360 nan 0.000 0.409 92 N N -2.061 116.701 118.700 0.104 0.000 2.714 92 N HA -0.280 4.460 4.740 0.000 0.000 0.250 92 N C 0.279 175.849 175.510 0.100 0.000 1.117 92 N CA 1.584 54.678 53.050 0.073 0.000 0.719 92 N CB -0.797 37.716 38.487 0.042 0.000 1.081 92 N HN 0.640 nan 8.380 nan 0.000 0.557 93 H N -2.856 116.173 119.070 -0.068 0.000 2.040 93 H HA 0.226 4.782 4.556 0.000 0.000 0.152 93 H C -0.424 174.772 175.328 -0.221 0.000 0.955 93 H CA 0.228 56.150 56.048 -0.210 0.000 0.849 93 H CB 0.207 29.720 29.762 -0.415 0.000 0.800 93 H HN 0.144 nan 8.280 nan 0.000 0.375 94 Y N 1.069 121.345 120.300 -0.039 0.000 2.334 94 Y HA 0.401 4.951 4.550 0.000 0.000 0.325 94 Y C 0.150 176.037 175.900 -0.023 0.000 1.308 94 Y CA -0.524 57.531 58.100 -0.076 0.000 1.389 94 Y CB 0.468 38.938 38.460 0.016 0.000 1.328 94 Y HN 0.181 nan 8.280 nan 0.000 0.532 95 N N -0.122 118.709 118.700 0.218 0.000 2.400 95 N HA 0.436 5.176 4.740 0.000 0.000 0.288 95 N C -0.968 174.569 175.510 0.045 0.000 1.024 95 N CA -0.629 52.454 53.050 0.054 0.000 0.894 95 N CB 1.471 40.010 38.487 0.088 0.000 1.173 95 N HN 0.629 nan 8.380 nan 0.000 0.487 96 T N -1.392 113.076 114.554 -0.143 0.000 2.924 96 T HA 0.613 4.963 4.350 0.000 0.000 0.291 96 T C -1.155 173.316 174.700 -0.382 0.000 1.045 96 T CA -0.616 61.485 62.100 0.002 0.000 1.015 96 T CB 0.975 69.973 68.868 0.217 0.000 1.103 96 T HN 0.264 nan 8.240 nan 0.000 0.496 97 Y N 0.459 120.892 120.300 0.222 0.000 2.349 97 Y HA 0.551 5.102 4.550 0.000 0.000 0.324 97 Y C -0.184 175.835 175.900 0.199 0.000 1.005 97 Y CA -1.139 57.030 58.100 0.115 0.000 1.240 97 Y CB 1.172 39.520 38.460 -0.187 0.000 1.117 97 Y HN 0.579 nan 8.280 nan 0.000 0.463 98 I N 2.164 122.861 120.570 0.211 0.000 2.353 98 I HA 0.210 4.380 4.170 0.000 0.000 0.293 98 I C 0.468 176.718 176.117 0.223 0.000 0.992 98 I CA -0.767 60.540 61.300 0.012 0.000 1.268 98 I CB 1.586 39.441 38.000 -0.242 0.000 1.387 98 I HN 0.521 nan 8.210 nan 0.000 0.478 99 S N 5.814 121.653 115.700 0.231 0.000 2.546 99 S HA -0.042 4.428 4.470 0.000 0.000 0.290 99 S C 1.239 175.777 174.600 -0.104 0.000 1.262 99 S CA -0.064 58.162 58.200 0.043 0.000 1.083 99 S CB 0.309 63.659 63.200 0.251 0.000 0.859 99 S HN 0.764 nan 8.310 nan 0.000 0.495 100 K N 4.651 124.909 120.400 -0.237 0.000 2.057 100 K HA -0.128 4.192 4.320 0.000 0.000 0.207 100 K C 2.072 178.536 176.600 -0.227 0.000 1.049 100 K CA 1.555 57.727 56.287 -0.191 0.000 0.931 100 K CB -0.226 32.150 32.500 -0.206 0.000 0.714 100 K HN 0.715 nan 8.250 nan 0.000 0.440 101 K N -0.497 119.715 120.400 -0.313 0.000 2.147 101 K HA -0.141 4.180 4.320 0.000 0.000 0.205 101 K C 0.681 176.902 176.600 -0.631 0.000 1.049 101 K CA 1.237 57.250 56.287 -0.458 0.000 0.936 101 K CB 0.091 32.268 32.500 -0.539 0.000 0.722 101 K HN 0.354 nan 8.250 nan 0.000 0.446 102 H N -1.113 117.856 119.070 -0.169 0.000 2.475 102 H HA 0.250 4.806 4.556 0.000 0.000 0.276 102 H C 1.068 176.207 175.328 -0.315 0.000 1.126 102 H CA 0.370 56.225 56.048 -0.322 0.000 1.023 102 H CB 0.857 30.395 29.762 -0.373 0.000 1.669 102 H HN 0.237 nan 8.280 nan 0.000 0.573 103 A N 1.035 123.759 122.820 -0.159 0.000 1.948 103 A HA -0.201 4.119 4.320 0.000 0.000 0.220 103 A C 2.125 179.626 177.584 -0.138 0.000 1.177 103 A CA 1.464 53.420 52.037 -0.134 0.000 0.636 103 A CB -0.181 18.760 19.000 -0.099 0.000 0.815 103 A HN 0.408 nan 8.150 nan 0.000 0.449 104 E N -0.518 119.591 120.200 -0.153 0.000 2.333 104 E HA -0.144 4.206 4.350 0.000 0.000 0.198 104 E C 1.288 177.801 176.600 -0.144 0.000 1.007 104 E CA 1.066 57.393 56.400 -0.122 0.000 0.845 104 E CB -0.073 29.557 29.700 -0.116 0.000 0.766 104 E HN 0.632 nan 8.360 nan 0.000 0.507 105 K N 0.255 120.489 120.400 -0.277 0.000 2.358 105 K HA 0.083 4.403 4.320 0.000 0.000 0.197 105 K C -0.151 176.389 176.600 -0.100 0.000 1.025 105 K CA -0.121 55.981 56.287 -0.309 0.000 1.104 105 K CB 0.471 32.450 32.500 -0.868 0.000 0.855 105 K HN -0.068 nan 8.250 nan 0.000 0.531 106 N N 0.672 119.309 118.700 -0.105 0.000 2.738 106 N HA -0.159 4.581 4.740 0.000 0.000 0.249 106 N C -1.622 173.880 175.510 -0.014 0.000 1.047 106 N CA 0.737 53.705 53.050 -0.136 0.000 0.707 106 N CB -1.149 37.406 38.487 0.113 0.000 0.937 106 N HN 0.253 nan 8.380 nan 0.000 0.545 107 W N 0.731 121.904 121.300 -0.211 0.000 2.358 107 W HA 0.454 5.114 4.660 0.000 0.000 0.307 107 W C 0.492 176.926 176.519 -0.142 0.000 1.203 107 W CA -0.529 56.779 57.345 -0.062 0.000 1.279 107 W CB -0.388 29.083 29.460 0.019 0.000 1.264 107 W HN -0.007 nan 8.180 nan 0.000 0.474 108 F N 1.323 121.404 119.950 0.220 0.000 2.483 108 F HA 0.470 4.997 4.527 0.000 0.000 0.329 108 F C 0.412 176.298 175.800 0.143 0.000 1.064 108 F CA -1.381 56.716 58.000 0.161 0.000 0.986 108 F CB 0.480 39.514 39.000 0.056 0.000 1.218 108 F HN -0.275 nan 8.300 nan 0.000 0.484 109 V N 1.528 121.654 119.914 0.353 0.000 2.508 109 V HA 0.626 4.747 4.120 0.000 0.000 0.281 109 V C 0.368 176.654 176.094 0.320 0.000 1.041 109 V CA -0.002 62.392 62.300 0.158 0.000 1.016 109 V CB 0.500 32.224 31.823 -0.164 0.000 0.984 109 V HN 0.891 nan 8.190 nan 0.000 0.478 110 G N 4.496 113.438 108.800 0.237 0.000 2.718 110 G HA2 0.693 4.653 3.960 0.000 0.000 0.295 110 G HA3 0.693 4.653 3.960 0.000 0.000 0.295 110 G C -1.749 173.203 174.900 0.086 0.000 1.421 110 G CA -0.689 44.528 45.100 0.195 0.000 0.902 110 G HN 0.568 nan 8.290 nan 0.000 0.501 111 L N 1.260 122.460 121.223 -0.039 0.000 2.381 111 L HA 0.450 4.790 4.340 0.000 0.000 0.274 111 L C 0.240 176.999 176.870 -0.184 0.000 0.988 111 L CA -0.930 53.843 54.840 -0.111 0.000 0.824 111 L CB 2.341 44.331 42.059 -0.114 0.000 1.263 111 L HN 0.440 nan 8.230 nan 0.000 0.410 112 K N 1.846 122.142 120.400 -0.173 0.000 2.149 112 K HA 0.187 4.508 4.320 0.000 0.000 0.245 112 K C 0.656 177.156 176.600 -0.165 0.000 1.024 112 K CA -0.490 55.703 56.287 -0.158 0.000 0.899 112 K CB 1.005 33.428 32.500 -0.128 0.000 1.038 112 K HN 0.438 nan 8.250 nan 0.000 0.496 113 K N 1.213 121.554 120.400 -0.098 0.000 2.211 113 K HA -0.161 4.159 4.320 0.000 0.000 0.204 113 K C 1.419 178.042 176.600 0.038 0.000 1.047 113 K CA 1.446 57.724 56.287 -0.014 0.000 0.935 113 K CB -0.157 32.330 32.500 -0.022 0.000 0.728 113 K HN 0.580 nan 8.250 nan 0.000 0.452 114 N N 0.149 118.807 118.700 -0.069 0.000 2.521 114 N HA -0.061 4.679 4.740 0.000 0.000 0.188 114 N C 0.965 176.342 175.510 -0.220 0.000 1.146 114 N CA 1.166 54.176 53.050 -0.067 0.000 0.893 114 N CB 0.437 38.886 38.487 -0.063 0.000 0.975 114 N HN 0.245 nan 8.380 nan 0.000 0.451 115 G N 0.210 108.638 108.800 -0.620 0.000 2.143 115 G HA2 -0.285 3.675 3.960 0.000 0.000 0.249 115 G HA3 -0.285 3.675 3.960 0.000 0.000 0.249 115 G C -0.104 174.551 174.900 -0.408 0.000 0.981 115 G CA 0.474 44.963 45.100 -1.018 0.000 0.665 115 G HN 0.833 nan 8.290 nan 0.000 0.528 116 S N -1.239 114.306 115.700 -0.259 0.000 2.549 116 S HA 0.729 5.200 4.470 0.000 0.000 0.297 116 S C 1.023 175.549 174.600 -0.123 0.000 1.115 116 S CA -0.258 57.855 58.200 -0.145 0.000 1.059 116 S CB 1.522 64.662 63.200 -0.100 0.000 1.046 116 S HN 1.753 nan 8.310 nan 0.000 0.506 117 C N 2.979 122.233 119.300 -0.077 0.000 2.665 117 C HA 0.459 4.919 4.460 0.000 0.000 0.416 117 C C 0.866 175.821 174.990 -0.059 0.000 1.305 117 C CA -0.004 58.984 59.018 -0.050 0.000 1.903 117 C CB -0.816 26.911 27.740 -0.021 0.000 2.704 117 C HN 0.930 nan 8.230 nan 0.000 0.629 118 K N 1.924 122.293 120.400 -0.051 0.000 2.087 118 K HA 0.491 4.811 4.320 0.000 0.000 0.255 118 K C -0.054 176.498 176.600 -0.080 0.000 0.988 118 K CA -0.089 56.155 56.287 -0.071 0.000 0.915 118 K CB 0.912 33.366 32.500 -0.076 0.000 1.043 118 K HN 0.799 nan 8.250 nan 0.000 0.457 119 R N 0.216 120.643 120.500 -0.121 0.000 2.357 119 R HA 0.092 4.433 4.340 0.000 0.000 0.296 119 R C 1.392 177.517 176.300 -0.291 0.000 1.052 119 R CA -0.183 55.799 56.100 -0.196 0.000 0.988 119 R CB 0.954 31.132 30.300 -0.204 0.000 1.025 119 R HN 0.916 nan 8.270 nan 0.000 0.469 120 G N 3.701 112.218 108.800 -0.472 0.000 2.556 120 G HA2 -0.234 3.727 3.960 0.000 0.000 0.220 120 G HA3 -0.234 3.727 3.960 0.000 0.000 0.220 120 G C -1.010 173.372 174.900 -0.863 0.000 1.156 120 G CA 0.713 45.386 45.100 -0.711 0.000 0.766 120 G HN 0.487 nan 8.290 nan 0.000 0.583 121 P HA 0.029 nan 4.420 nan 0.000 0.226 121 P C 1.526 178.795 177.300 -0.052 0.000 1.153 121 P CA 0.761 63.681 63.100 -0.300 0.000 0.777 121 P CB 0.151 31.724 31.700 -0.212 0.000 0.794 122 R N -0.901 119.536 120.500 -0.105 0.000 2.427 122 R HA 0.145 4.485 4.340 0.000 0.000 0.262 122 R C 0.534 176.806 176.300 -0.046 0.000 0.943 122 R CA 0.238 56.323 56.100 -0.025 0.000 1.081 122 R CB 0.008 30.272 30.300 -0.061 0.000 1.166 122 R HN 0.258 nan 8.270 nan 0.000 0.534 123 T N -0.894 113.654 114.554 -0.010 0.000 2.945 123 T HA 0.529 4.879 4.350 0.000 0.000 0.286 123 T C -0.498 174.247 174.700 0.076 0.000 1.025 123 T CA -0.754 61.302 62.100 -0.073 0.000 1.039 123 T CB 1.658 70.592 68.868 0.110 0.000 1.068 123 T HN 0.399 nan 8.240 nan 0.000 0.497 124 H N -2.204 116.874 119.070 0.013 0.000 3.005 124 H HA 0.403 4.959 4.556 0.000 0.000 0.311 124 H C -1.786 173.420 175.328 -0.203 0.000 1.366 124 H CA -1.256 54.828 56.048 0.060 0.000 1.210 124 H CB -0.563 29.281 29.762 0.137 0.000 1.894 124 H HN 0.576 nan 8.280 nan 0.000 0.520 125 Y N 0.918 121.290 120.300 0.119 0.000 2.788 125 Y HA 0.250 4.800 4.550 0.000 0.000 0.341 125 Y C 2.062 178.004 175.900 0.070 0.000 1.258 125 Y CA 2.598 60.687 58.100 -0.020 0.000 1.503 125 Y CB 0.229 38.764 38.460 0.124 0.000 1.325 125 Y HN 1.203 nan 8.280 nan 0.000 0.614 126 G N 0.892 109.784 108.800 0.153 0.000 2.234 126 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 126 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 126 G C 0.072 174.974 174.900 0.003 0.000 0.997 126 G CA -0.097 45.063 45.100 0.101 0.000 0.623 126 G HN 0.557 nan 8.290 nan 0.000 0.514 127 Q N 0.261 119.993 119.800 -0.113 0.000 2.293 127 Q HA 0.467 4.807 4.340 0.000 0.000 0.251 127 Q C 0.937 176.786 176.000 -0.250 0.000 0.930 127 Q CA -0.568 55.109 55.803 -0.210 0.000 0.893 127 Q CB 0.940 29.450 28.738 -0.381 0.000 1.215 127 Q HN 0.054 nan 8.270 nan 0.000 0.425 128 K N 1.103 121.362 120.400 -0.235 0.000 2.296 128 K HA -0.036 4.284 4.320 0.000 0.000 0.200 128 K C 1.642 178.019 176.600 -0.371 0.000 1.048 128 K CA 0.794 56.901 56.287 -0.299 0.000 0.966 128 K CB -0.145 32.212 32.500 -0.240 0.000 0.754 128 K HN 0.674 nan 8.250 nan 0.000 0.466 129 A N 1.930 124.557 122.820 -0.322 0.000 2.019 129 A HA -0.120 4.200 4.320 0.000 0.000 0.219 129 A C 2.010 179.381 177.584 -0.356 0.000 1.164 129 A CA 1.258 53.099 52.037 -0.327 0.000 0.644 129 A CB -0.665 18.190 19.000 -0.243 0.000 0.805 129 A HN 0.456 nan 8.150 nan 0.000 0.449 130 I N -3.186 117.183 120.570 -0.334 0.000 3.793 130 I HA 0.293 4.463 4.170 0.000 0.000 0.315 130 I C -0.231 175.801 176.117 -0.142 0.000 1.275 130 I CA -0.148 61.043 61.300 -0.183 0.000 1.214 130 I CB -0.070 37.664 38.000 -0.444 0.000 1.018 130 I HN -0.010 nan 8.210 nan 0.000 0.439 131 L N 2.275 123.238 121.223 -0.432 0.000 2.278 131 L HA 0.442 4.783 4.340 0.000 0.000 0.287 131 L C -0.955 175.609 176.870 -0.511 0.000 1.072 131 L CA -0.143 54.435 54.840 -0.437 0.000 0.819 131 L CB 0.475 42.036 42.059 -0.831 0.000 1.176 131 L HN 0.036 nan 8.230 nan 0.000 0.435 132 F N 3.442 123.411 119.950 0.030 0.000 2.579 132 F HA 0.643 5.170 4.527 0.000 0.000 0.324 132 F C -0.151 175.802 175.800 0.255 0.000 1.058 132 F CA -0.705 57.378 58.000 0.138 0.000 0.944 132 F CB 1.866 40.994 39.000 0.214 0.000 1.245 132 F HN 0.160 nan 8.300 nan 0.000 0.477 133 L N 3.806 125.312 121.223 0.471 0.000 2.376 133 L HA 0.441 4.781 4.340 0.000 0.000 0.275 133 L C -2.574 174.492 176.870 0.326 0.000 0.987 133 L CA -1.932 53.110 54.840 0.337 0.000 0.828 133 L CB 2.573 44.825 42.059 0.321 0.000 1.249 133 L HN 0.286 nan 8.230 nan 0.000 0.409 134 P HA 0.225 nan 4.420 nan 0.000 0.280 134 P C -0.947 176.442 177.300 0.149 0.000 1.386 134 P CA -0.134 63.089 63.100 0.204 0.000 0.899 134 P CB 0.553 32.358 31.700 0.175 0.000 1.098 135 L N 6.221 127.546 121.223 0.170 0.000 2.343 135 L HA 0.477 4.817 4.340 0.000 0.000 0.275 135 L C -2.094 174.817 176.870 0.068 0.000 1.056 135 L CA -2.733 52.172 54.840 0.108 0.000 0.804 135 L CB 0.968 43.103 42.059 0.126 0.000 1.203 135 L HN 0.098 nan 8.230 nan 0.000 0.440 136 P HA 0.031 nan 4.420 nan 0.000 0.272 136 P C -0.772 176.522 177.300 -0.010 0.000 1.223 136 P CA -0.382 62.725 63.100 0.013 0.000 0.784 136 P CB 0.666 32.368 31.700 0.004 0.000 0.923 137 V N 0.168 120.070 119.914 -0.020 0.000 2.583 137 V HA 0.301 4.421 4.120 0.000 0.000 0.287 137 V C 0.847 176.911 176.094 -0.050 0.000 1.051 137 V CA -0.533 61.738 62.300 -0.049 0.000 1.010 137 V CB 0.677 32.472 31.823 -0.046 0.000 0.988 137 V HN 0.623 nan 8.190 nan 0.000 0.478 138 S N 0.000 115.659 115.700 -0.069 0.000 2.498 138 S HA 0.000 4.470 4.470 0.000 0.000 0.327 138 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 138 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517