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 3kjy_1_B DATA FIRST_RESID -8 DATA SEQUENCE LEVLFQGXXX XXXKLQLFVK ASEDGESVGH CPSCQRLFMV LLLKGVPFTL DATA SEQUENCE TTVDXXXXXX XXXXXXXGSQ LPILLYDSDA KTDTLQIEDF LEETLGPPDF DATA SEQUENCE PSLAPRYRES NTAGNDVFHK FSAFIKNPVP AQDEALYQQL LRALARLDSY DATA SEQUENCE LRAPLEHELA GEPQLRESRR RFLDGDRLTL ADCSLLPKLH IVDTVCAHFR DATA SEQUENCE QAPIPAELRG VRRYLDSAMQ EKEFKYTCPH SAEILAAYR 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 -8 L HA 0.000 nan 4.340 nan 0.000 0.249 -8 L C 0.000 176.855 176.870 -0.025 0.000 1.165 -8 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 -8 L CB 0.000 42.067 42.059 0.014 0.000 0.961 -7 E N 1.413 121.590 120.200 -0.038 0.000 2.227 -7 E HA 0.560 4.912 4.350 0.003 0.000 0.282 -7 E C -0.805 175.745 176.600 -0.083 0.000 1.015 -7 E CA -0.178 56.181 56.400 -0.068 0.000 0.823 -7 E CB 2.618 32.277 29.700 -0.067 0.000 1.081 -7 E HN -0.129 nan 8.360 nan 0.000 0.396 -6 V N 4.371 124.222 119.914 -0.105 0.000 2.525 -6 V HA 0.228 4.350 4.120 0.003 0.000 0.299 -6 V C -0.958 174.972 176.094 -0.273 0.000 1.034 -6 V CA -0.860 61.324 62.300 -0.194 0.000 0.863 -6 V CB 1.336 33.047 31.823 -0.187 0.000 0.999 -6 V HN 0.482 nan 8.190 nan 0.000 0.423 -5 L N 5.358 126.383 121.223 -0.330 0.000 2.275 -5 L HA 0.559 4.901 4.340 0.003 0.000 0.288 -5 L C -0.559 176.030 176.870 -0.470 0.000 1.046 -5 L CA 0.260 54.926 54.840 -0.289 0.000 0.805 -5 L CB 0.670 42.630 42.059 -0.165 0.000 1.193 -5 L HN 0.418 nan 8.230 nan 0.000 0.426 -4 F N 2.154 121.860 119.950 -0.407 0.000 2.388 -4 F HA 0.520 5.049 4.527 0.003 0.000 0.358 -4 F C 0.499 176.185 175.800 -0.190 0.000 1.122 -4 F CA -0.574 57.209 58.000 -0.361 0.000 1.056 -4 F CB 1.472 40.061 39.000 -0.684 0.000 1.155 -4 F HN 0.403 nan 8.300 nan 0.000 0.461 -3 Q N 1.709 121.532 119.800 0.037 0.000 2.215 -3 Q HA 0.659 5.000 4.340 0.003 0.000 0.256 -3 Q C 0.188 176.252 176.000 0.107 0.000 0.972 -3 Q CA -0.494 55.349 55.803 0.066 0.000 0.889 -3 Q CB 1.906 30.655 28.738 0.019 0.000 1.281 -3 Q HN 0.769 nan 8.270 nan 0.000 0.456 6 L N 2.895 124.250 121.223 0.219 0.000 2.362 6 L HA 0.550 4.891 4.340 0.003 0.000 0.271 6 L C -0.818 176.157 176.870 0.174 0.000 1.002 6 L CA -0.654 54.334 54.840 0.247 0.000 0.818 6 L CB 2.173 44.380 42.059 0.247 0.000 1.298 6 L HN 0.625 nan 8.230 nan 0.000 0.420 7 Q N 3.091 122.965 119.800 0.124 0.000 2.269 7 Q HA 0.463 4.805 4.340 0.003 0.000 0.263 7 Q C -2.001 173.956 176.000 -0.073 0.000 0.983 7 Q CA -0.734 55.059 55.803 -0.016 0.000 0.777 7 Q CB 2.578 31.257 28.738 -0.098 0.000 1.273 7 Q HN 0.531 nan 8.270 nan 0.000 0.440 8 L N 4.524 125.664 121.223 -0.137 0.000 2.287 8 L HA 0.579 4.921 4.340 0.003 0.000 0.287 8 L C -1.767 174.959 176.870 -0.240 0.000 1.022 8 L CA -0.033 54.751 54.840 -0.093 0.000 0.814 8 L CB 0.818 42.824 42.059 -0.088 0.000 1.217 8 L HN 0.537 nan 8.230 nan 0.000 0.420 9 F N 5.658 125.596 119.950 -0.021 0.000 2.405 9 F HA 0.590 5.119 4.527 0.002 0.000 0.355 9 F C 0.339 176.116 175.800 -0.037 0.000 1.121 9 F CA -0.514 57.472 58.000 -0.024 0.000 1.112 9 F CB 1.430 40.422 39.000 -0.014 0.000 1.126 9 F HN 0.396 nan 8.300 nan 0.000 0.481 10 V N 0.318 120.279 119.914 0.079 0.000 3.074 10 V HA 0.561 4.683 4.120 0.003 0.000 0.314 10 V C -0.495 175.629 176.094 0.049 0.000 1.117 10 V CA -1.347 60.974 62.300 0.035 0.000 1.014 10 V CB 1.835 33.635 31.823 -0.039 0.000 1.057 10 V HN 0.610 nan 8.190 nan 0.000 0.438 11 K N 1.487 121.912 120.400 0.042 0.000 2.401 11 K HA 0.557 4.878 4.320 0.003 0.000 0.278 11 K C 0.139 176.770 176.600 0.051 0.000 1.018 11 K CA 0.499 56.816 56.287 0.050 0.000 0.981 11 K CB 1.244 33.774 32.500 0.050 0.000 0.933 11 K HN 1.161 nan 8.250 nan 0.000 0.477 12 A N 2.631 125.483 122.820 0.053 0.000 2.271 12 A HA 0.325 4.647 4.320 0.003 0.000 0.288 12 A C 0.079 177.700 177.584 0.061 0.000 1.094 12 A CA -0.367 51.701 52.037 0.051 0.000 0.828 12 A CB 0.347 19.373 19.000 0.043 0.000 1.091 12 A HN 0.855 nan 8.150 nan 0.000 0.493 13 S N 0.058 115.794 115.700 0.061 0.000 2.596 13 S HA 0.094 4.565 4.470 0.003 0.000 0.260 13 S C 0.654 175.282 174.600 0.046 0.000 1.336 13 S CA 0.425 58.663 58.200 0.064 0.000 0.993 13 S CB 0.257 63.493 63.200 0.059 0.000 0.923 13 S HN 0.697 nan 8.310 nan 0.000 0.567 14 E N 1.056 121.280 120.200 0.041 0.000 2.085 14 E HA -0.210 4.141 4.350 0.003 0.000 0.194 14 E C 1.203 177.815 176.600 0.019 0.000 0.994 14 E CA 1.649 58.067 56.400 0.030 0.000 0.801 14 E CB -0.351 29.364 29.700 0.025 0.000 0.743 14 E HN 0.936 nan 8.360 nan 0.000 0.453 15 D N -1.027 119.380 120.400 0.011 0.000 2.349 15 D HA 0.033 4.674 4.640 0.003 0.000 0.224 15 D C 1.263 177.569 176.300 0.011 0.000 1.029 15 D CA 0.734 54.737 54.000 0.005 0.000 0.879 15 D CB 0.208 41.004 40.800 -0.007 0.000 0.906 15 D HN 0.245 nan 8.370 nan 0.000 0.528 16 G N -0.065 108.746 108.800 0.019 0.000 2.179 16 G HA2 -0.382 3.580 3.960 0.003 0.000 0.260 16 G HA3 -0.382 3.580 3.960 0.003 0.000 0.260 16 G C 1.021 175.935 174.900 0.022 0.000 0.977 16 G CA 0.560 45.674 45.100 0.022 0.000 0.641 16 G HN 0.371 nan 8.290 nan 0.000 0.533 17 E N 0.343 120.555 120.200 0.020 0.000 2.045 17 E HA 0.317 4.668 4.350 0.003 0.000 0.190 17 E C 1.871 178.492 176.600 0.035 0.000 0.968 17 E CA 1.069 57.482 56.400 0.022 0.000 0.813 17 E CB -0.050 29.658 29.700 0.014 0.000 0.780 17 E HN 0.404 nan 8.360 nan 0.000 0.455 18 S N -1.000 114.728 115.700 0.046 0.000 2.666 18 S HA 0.350 4.821 4.470 0.003 0.000 0.279 18 S C -0.375 174.264 174.600 0.066 0.000 1.149 18 S CA -0.739 57.500 58.200 0.065 0.000 1.020 18 S CB 0.902 64.169 63.200 0.111 0.000 1.127 18 S HN 0.041 nan 8.310 nan 0.000 0.537 19 V N 1.720 121.676 119.914 0.071 0.000 2.614 19 V HA 0.559 4.680 4.120 0.003 0.000 0.291 19 V C 0.989 177.134 176.094 0.086 0.000 1.049 19 V CA 0.466 62.810 62.300 0.074 0.000 1.038 19 V CB 0.399 32.286 31.823 0.107 0.000 0.980 19 V HN 0.938 nan 8.190 nan 0.000 0.481 20 G N 4.043 112.892 108.800 0.082 0.000 2.557 20 G HA2 0.202 4.164 3.960 0.003 0.000 0.292 20 G HA3 0.202 4.164 3.960 0.003 0.000 0.292 20 G C -0.194 174.786 174.900 0.133 0.000 1.237 20 G CA -0.482 44.684 45.100 0.109 0.000 0.978 20 G HN 0.968 nan 8.290 nan 0.000 0.498 21 H N -1.479 117.642 119.070 0.086 0.000 2.975 21 H HA 0.266 4.823 4.556 0.002 0.000 0.303 21 H C -0.933 174.453 175.328 0.096 0.000 1.023 21 H CA 0.408 56.519 56.048 0.106 0.000 1.473 21 H CB 0.428 30.270 29.762 0.132 0.000 1.498 21 H HN 0.428 nan 8.280 nan 0.000 0.549 22 C N 8.921 127.963 119.300 -0.431 0.000 3.135 22 C HA 0.117 4.578 4.460 0.003 0.000 0.395 22 C C -2.105 172.748 174.990 -0.227 0.000 1.068 22 C CA -1.029 57.764 59.018 -0.376 0.000 1.310 22 C CB 0.484 28.144 27.740 -0.133 0.000 1.683 22 C HN 0.665 nan 8.230 nan 0.000 0.512 23 P HA -0.065 nan 4.420 nan 0.000 0.216 23 P C 1.545 178.785 177.300 -0.099 0.000 1.150 23 P CA 1.537 64.544 63.100 -0.155 0.000 0.837 23 P CB 0.288 31.831 31.700 -0.262 0.000 0.786 24 S N -1.429 114.223 115.700 -0.080 0.000 2.406 24 S HA -0.105 4.367 4.470 0.003 0.000 0.228 24 S C 2.013 176.600 174.600 -0.022 0.000 1.020 24 S CA 0.920 59.095 58.200 -0.041 0.000 0.965 24 S CB -1.185 62.002 63.200 -0.022 0.000 0.798 24 S HN 0.227 nan 8.310 nan 0.000 0.488 25 C N 1.421 120.708 119.300 -0.021 0.000 2.436 25 C HA -0.103 4.359 4.460 0.003 0.000 0.277 25 C C 2.855 177.876 174.990 0.052 0.000 1.241 25 C CA 0.858 59.880 59.018 0.006 0.000 1.721 25 C CB -1.222 26.520 27.740 0.003 0.000 2.043 25 C HN 0.643 nan 8.230 nan 0.000 0.472 26 Q N 0.795 120.617 119.800 0.036 0.000 2.096 26 Q HA -0.249 4.092 4.340 0.003 0.000 0.204 26 Q C 2.498 178.515 176.000 0.028 0.000 0.982 26 Q CA 1.653 57.483 55.803 0.045 0.000 0.850 26 Q CB -0.291 28.423 28.738 -0.040 0.000 0.901 26 Q HN 0.668 nan 8.270 nan 0.000 0.422 27 R N 0.073 120.575 120.500 0.004 0.000 2.083 27 R HA -0.169 4.173 4.340 0.003 0.000 0.237 27 R C 2.162 178.456 176.300 -0.010 0.000 1.137 27 R CA 1.702 57.798 56.100 -0.006 0.000 0.951 27 R CB -0.314 29.976 30.300 -0.018 0.000 0.851 27 R HN 0.347 nan 8.270 nan 0.000 0.434 28 L N -0.169 121.051 121.223 -0.005 0.000 2.131 28 L HA -0.088 4.253 4.340 0.003 0.000 0.206 28 L C 2.504 179.353 176.870 -0.035 0.000 1.087 28 L CA 0.382 55.198 54.840 -0.039 0.000 0.767 28 L CB -0.593 41.437 42.059 -0.048 0.000 0.917 28 L HN 0.184 nan 8.230 nan 0.000 0.441 29 F N 1.421 121.269 119.950 -0.171 0.000 2.065 29 F HA -0.299 4.229 4.527 0.002 0.000 0.298 29 F C 2.489 178.163 175.800 -0.211 0.000 1.112 29 F CA 1.672 59.553 58.000 -0.198 0.000 1.212 29 F CB -0.531 38.401 39.000 -0.113 0.000 0.975 29 F HN 0.008 nan 8.300 nan 0.000 0.476 30 M N -0.977 118.609 119.600 -0.023 0.000 2.080 30 M HA -0.233 4.249 4.480 0.003 0.000 0.260 30 M C 2.115 178.353 176.300 -0.104 0.000 1.068 30 M CA 1.670 56.899 55.300 -0.119 0.000 1.109 30 M CB -0.680 31.869 32.600 -0.085 0.000 1.342 30 M HN -0.037 nan 8.290 nan 0.000 0.405 31 V N 0.671 120.526 119.914 -0.099 0.000 2.343 31 V HA -0.266 3.856 4.120 0.003 0.000 0.247 31 V C 2.242 178.236 176.094 -0.166 0.000 1.051 31 V CA 1.680 63.911 62.300 -0.115 0.000 1.036 31 V CB -0.581 31.179 31.823 -0.106 0.000 0.654 31 V HN 0.453 nan 8.190 nan 0.000 0.451 32 L N -1.003 120.053 121.223 -0.279 0.000 2.093 32 L HA -0.159 4.183 4.340 0.003 0.000 0.208 32 L C 2.351 179.071 176.870 -0.250 0.000 1.085 32 L CA 1.377 55.931 54.840 -0.476 0.000 0.755 32 L CB -0.435 40.923 42.059 -1.169 0.000 0.904 32 L HN 0.291 nan 8.230 nan 0.000 0.435 33 L N -0.730 120.425 121.223 -0.112 0.000 2.056 33 L HA -0.214 4.127 4.340 0.003 0.000 0.207 33 L C 2.433 179.320 176.870 0.028 0.000 1.078 33 L CA 1.085 55.962 54.840 0.062 0.000 0.749 33 L CB -0.352 41.697 42.059 -0.016 0.000 0.901 33 L HN 0.259 nan 8.230 nan 0.000 0.433 34 L N -0.554 120.652 121.223 -0.029 0.000 2.201 34 L HA -0.169 4.173 4.340 0.003 0.000 0.212 34 L C 2.541 179.421 176.870 0.017 0.000 1.105 34 L CA 0.838 55.669 54.840 -0.015 0.000 0.775 34 L CB -0.389 41.643 42.059 -0.045 0.000 0.913 34 L HN 0.173 nan 8.230 nan 0.000 0.440 35 K N 0.110 120.511 120.400 0.000 0.000 2.288 35 K HA 0.032 4.354 4.320 0.003 0.000 0.201 35 K C 1.467 178.183 176.600 0.193 0.000 1.048 35 K CA 0.931 57.242 56.287 0.040 0.000 0.956 35 K CB -0.255 32.175 32.500 -0.117 0.000 0.746 35 K HN 0.376 nan 8.250 nan 0.000 0.461 36 G N 1.520 110.423 108.800 0.171 0.000 2.153 36 G HA2 -0.246 3.716 3.960 0.003 0.000 0.252 36 G HA3 -0.246 3.716 3.960 0.003 0.000 0.252 36 G C 0.168 175.267 174.900 0.332 0.000 0.994 36 G CA 0.510 45.753 45.100 0.239 0.000 0.698 36 G HN 0.237 nan 8.290 nan 0.000 0.521 37 V N 1.228 121.289 119.914 0.244 0.000 2.649 37 V HA 0.569 4.691 4.120 0.003 0.000 0.292 37 V C -1.582 174.719 176.094 0.345 0.000 1.055 37 V CA -1.705 60.722 62.300 0.212 0.000 1.023 37 V CB 1.298 33.019 31.823 -0.169 0.000 0.992 37 V HN 0.124 nan 8.190 nan 0.000 0.480 38 P HA 0.352 nan 4.420 nan 0.000 0.271 38 P C -1.242 176.287 177.300 0.382 0.000 1.216 38 P CA 0.288 63.562 63.100 0.290 0.000 0.771 38 P CB 0.219 32.032 31.700 0.188 0.000 0.864 39 F N -1.450 118.589 119.950 0.147 0.000 2.668 39 F HA 0.620 5.149 4.527 0.003 0.000 0.309 39 F C -0.962 174.923 175.800 0.141 0.000 1.117 39 F CA -0.997 57.068 58.000 0.107 0.000 0.951 39 F CB 0.887 39.918 39.000 0.052 0.000 1.323 39 F HN -0.041 nan 8.300 nan 0.000 0.451 40 T N 3.277 117.902 114.554 0.119 0.000 2.799 40 T HA 0.522 4.874 4.350 0.003 0.000 0.286 40 T C -0.933 173.784 174.700 0.029 0.000 0.973 40 T CA -0.338 61.756 62.100 -0.011 0.000 1.035 40 T CB 1.298 70.131 68.868 -0.059 0.000 0.932 40 T HN 0.694 nan 8.240 nan 0.000 0.469 41 L N 3.682 124.902 121.223 -0.004 0.000 2.282 41 L HA 0.561 4.903 4.340 0.003 0.000 0.288 41 L C -0.273 176.503 176.870 -0.156 0.000 1.033 41 L CA 0.092 54.885 54.840 -0.078 0.000 0.807 41 L CB 1.431 43.437 42.059 -0.088 0.000 1.209 41 L HN 0.566 nan 8.230 nan 0.000 0.423 42 T N 3.065 117.461 114.554 -0.263 0.000 2.912 42 T HA 0.315 4.667 4.350 0.003 0.000 0.326 42 T C -0.210 174.438 174.700 -0.087 0.000 1.080 42 T CA -0.411 61.557 62.100 -0.219 0.000 1.000 42 T CB 0.531 69.142 68.868 -0.429 0.000 1.008 42 T HN 0.773 nan 8.240 nan 0.000 0.473 43 T N 0.961 115.494 114.554 -0.034 0.000 2.901 43 T HA 0.521 4.872 4.350 0.003 0.000 0.301 43 T C 0.098 174.830 174.700 0.053 0.000 1.012 43 T CA -0.604 61.503 62.100 0.011 0.000 1.135 43 T CB 0.576 69.451 68.868 0.013 0.000 0.936 43 T HN 0.234 nan 8.240 nan 0.000 0.539 44 V N 3.381 123.338 119.914 0.072 0.000 2.448 44 V HA 0.578 4.699 4.120 0.003 0.000 0.295 44 V C -0.211 175.916 176.094 0.056 0.000 1.025 44 V CA -0.699 61.650 62.300 0.081 0.000 0.859 44 V CB 1.509 33.396 31.823 0.106 0.000 0.988 44 V HN 1.086 nan 8.190 nan 0.000 0.431 60 S N -0.226 115.458 115.700 -0.027 0.000 2.562 60 S HA 0.649 5.121 4.470 0.003 0.000 0.256 60 S C 0.174 174.762 174.600 -0.021 0.000 1.248 60 S CA -0.030 58.153 58.200 -0.028 0.000 0.988 60 S CB 1.037 64.210 63.200 -0.044 0.000 1.035 60 S HN 0.595 nan 8.310 nan 0.000 0.548 61 Q N -0.557 119.231 119.800 -0.020 0.000 2.574 61 Q HA 0.340 4.682 4.340 0.003 0.000 0.265 61 Q C -1.964 174.034 176.000 -0.004 0.000 0.975 61 Q CA -0.389 55.409 55.803 -0.008 0.000 0.923 61 Q CB 0.697 29.436 28.738 0.002 0.000 1.518 61 Q HN 0.571 nan 8.270 nan 0.000 0.401 62 L N 3.857 125.083 121.223 0.006 0.000 2.464 62 L HA 0.462 4.804 4.340 0.003 0.000 0.264 62 L C -1.821 175.059 176.870 0.017 0.000 1.199 62 L CA -1.550 53.303 54.840 0.022 0.000 0.818 62 L CB 0.097 42.178 42.059 0.036 0.000 1.102 62 L HN 0.543 nan 8.230 nan 0.000 0.473 63 P HA 0.266 nan 4.420 nan 0.000 0.274 63 P C -0.920 176.408 177.300 0.047 0.000 1.231 63 P CA -0.065 63.059 63.100 0.040 0.000 0.790 63 P CB 1.157 32.869 31.700 0.020 0.000 0.951 64 I N 1.891 122.521 120.570 0.101 0.000 2.509 64 I HA 0.317 4.488 4.170 0.003 0.000 0.293 64 I C -0.100 176.136 176.117 0.198 0.000 1.020 64 I CA -1.154 60.204 61.300 0.097 0.000 1.088 64 I CB 2.053 40.062 38.000 0.015 0.000 1.267 64 I HN 0.194 nan 8.210 nan 0.000 0.430 65 L N 7.129 128.418 121.223 0.111 0.000 2.317 65 L HA 0.559 4.900 4.340 0.003 0.000 0.281 65 L C -1.250 175.703 176.870 0.138 0.000 1.024 65 L CA -0.161 54.751 54.840 0.120 0.000 0.810 65 L CB 1.382 43.452 42.059 0.019 0.000 1.240 65 L HN 0.464 nan 8.230 nan 0.000 0.427 66 L N 5.244 126.602 121.223 0.225 0.000 2.287 66 L HA 0.358 4.699 4.340 0.003 0.000 0.287 66 L C -1.494 175.496 176.870 0.199 0.000 1.022 66 L CA -0.715 54.244 54.840 0.199 0.000 0.814 66 L CB 1.379 43.619 42.059 0.303 0.000 1.217 66 L HN 0.611 nan 8.230 nan 0.000 0.420 67 Y N 4.822 125.116 120.300 -0.010 0.000 2.464 67 Y HA 0.250 4.801 4.550 0.003 0.000 0.326 67 Y C 0.487 176.403 175.900 0.026 0.000 0.969 67 Y CA -0.616 57.489 58.100 0.007 0.000 1.270 67 Y CB 0.154 38.569 38.460 -0.075 0.000 1.103 67 Y HN 0.759 nan 8.280 nan 0.000 0.491 68 D N 1.675 121.936 120.400 -0.231 0.000 4.508 68 D HA -0.334 4.308 4.640 0.003 0.000 0.178 68 D C 1.188 177.437 176.300 -0.086 0.000 0.644 68 D CA 2.378 56.246 54.000 -0.221 0.000 1.244 68 D CB -1.293 39.280 40.800 -0.378 0.000 0.727 68 D HN 0.461 nan 8.370 nan 0.000 0.495 69 S N 0.058 115.705 115.700 -0.087 0.000 2.524 69 S HA 0.064 4.536 4.470 0.003 0.000 0.222 69 S C -0.698 173.890 174.600 -0.020 0.000 1.040 69 S CA 0.124 58.303 58.200 -0.034 0.000 0.915 69 S CB 0.270 63.450 63.200 -0.035 0.000 0.831 69 S HN 0.287 nan 8.310 nan 0.000 0.492 70 D N 2.987 123.372 120.400 -0.024 0.000 2.339 70 D HA 0.471 5.112 4.640 0.003 0.000 0.256 70 D C -0.009 176.290 176.300 -0.002 0.000 1.214 70 D CA 0.194 54.192 54.000 -0.003 0.000 0.877 70 D CB 1.245 42.063 40.800 0.031 0.000 1.111 70 D HN 0.379 nan 8.370 nan 0.000 0.478 71 A N 3.251 126.055 122.820 -0.026 0.000 2.293 71 A HA 0.542 4.863 4.320 0.003 0.000 0.302 71 A C 0.140 177.675 177.584 -0.082 0.000 1.119 71 A CA -0.656 51.360 52.037 -0.035 0.000 0.823 71 A CB 0.945 19.922 19.000 -0.038 0.000 1.097 71 A HN 0.308 nan 8.150 nan 0.000 0.491 72 K N 1.401 121.748 120.400 -0.088 0.000 2.613 72 K HA 0.248 4.569 4.320 0.003 0.000 0.248 72 K C 0.159 176.722 176.600 -0.062 0.000 0.959 72 K CA -0.261 55.959 56.287 -0.113 0.000 0.855 72 K CB 1.581 33.956 32.500 -0.209 0.000 1.143 72 K HN 0.769 nan 8.250 nan 0.000 0.437 73 T N -0.006 114.518 114.554 -0.050 0.000 3.035 73 T HA 0.014 4.365 4.350 0.003 0.000 0.259 73 T C 0.044 174.731 174.700 -0.022 0.000 1.078 73 T CA 0.810 62.890 62.100 -0.034 0.000 1.132 73 T CB 0.232 69.079 68.868 -0.035 0.000 0.900 73 T HN 0.395 nan 8.240 nan 0.000 0.480 74 D N 1.504 121.890 120.400 -0.023 0.000 2.198 74 D HA 0.309 4.950 4.640 0.003 0.000 0.245 74 D C 1.079 177.374 176.300 -0.007 0.000 1.079 74 D CA -0.170 53.823 54.000 -0.011 0.000 0.854 74 D CB 1.762 42.557 40.800 -0.008 0.000 1.148 74 D HN 0.073 nan 8.370 nan 0.000 0.456 75 T N 1.399 115.952 114.554 -0.001 0.000 2.684 75 T HA -0.181 4.171 4.350 0.003 0.000 0.267 75 T C 1.809 176.509 174.700 0.001 0.000 1.036 75 T CA 0.707 62.806 62.100 -0.001 0.000 1.148 75 T CB -0.109 68.760 68.868 0.002 0.000 0.863 75 T HN 0.225 nan 8.240 nan 0.000 0.436 76 L N 1.029 122.255 121.223 0.005 0.000 2.046 76 L HA -0.081 4.260 4.340 0.003 0.000 0.208 76 L C 2.424 179.301 176.870 0.012 0.000 1.077 76 L CA 1.796 56.641 54.840 0.008 0.000 0.747 76 L CB -0.816 41.249 42.059 0.010 0.000 0.896 76 L HN 0.138 nan 8.230 nan 0.000 0.432 77 Q N -0.492 119.314 119.800 0.010 0.000 2.084 77 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 77 Q C 2.164 178.185 176.000 0.036 0.000 0.978 77 Q CA 2.272 58.084 55.803 0.016 0.000 0.844 77 Q CB -0.282 28.453 28.738 -0.005 0.000 0.898 77 Q HN 0.581 nan 8.270 nan 0.000 0.426 78 I N 0.176 120.753 120.570 0.013 0.000 2.127 78 I HA -0.314 3.857 4.170 0.003 0.000 0.241 78 I C 2.391 178.547 176.117 0.065 0.000 1.075 78 I CA 1.514 62.830 61.300 0.027 0.000 1.334 78 I CB -0.418 37.577 38.000 -0.007 0.000 1.040 78 I HN 0.334 nan 8.210 nan 0.000 0.405 79 E N 1.177 121.390 120.200 0.021 0.000 2.049 79 E HA -0.290 4.062 4.350 0.003 0.000 0.198 79 E C 1.756 178.357 176.600 0.001 0.000 1.007 79 E CA 1.969 58.368 56.400 -0.001 0.000 0.809 79 E CB 0.034 29.727 29.700 -0.010 0.000 0.749 79 E HN 0.414 nan 8.360 nan 0.000 0.450 80 D N -0.146 120.267 120.400 0.021 0.000 2.117 80 D HA -0.178 4.464 4.640 0.003 0.000 0.197 80 D C 1.705 178.014 176.300 0.015 0.000 0.987 80 D CA 0.858 54.866 54.000 0.013 0.000 0.829 80 D CB -0.495 40.320 40.800 0.026 0.000 0.961 80 D HN 0.233 nan 8.370 nan 0.000 0.460 81 F N 1.495 121.390 119.950 -0.091 0.000 2.095 81 F HA -0.156 4.372 4.527 0.002 0.000 0.298 81 F C 2.164 177.864 175.800 -0.167 0.000 1.104 81 F CA 1.233 59.157 58.000 -0.127 0.000 1.232 81 F CB -0.310 38.604 39.000 -0.143 0.000 0.987 81 F HN -0.124 nan 8.300 nan 0.000 0.475 82 L N -0.025 121.121 121.223 -0.129 0.000 2.083 82 L HA -0.180 4.161 4.340 0.003 0.000 0.209 82 L C 2.393 179.097 176.870 -0.276 0.000 1.083 82 L CA 1.761 56.443 54.840 -0.263 0.000 0.752 82 L CB -0.784 41.191 42.059 -0.139 0.000 0.899 82 L HN 0.187 nan 8.230 nan 0.000 0.433 83 E N 0.338 120.431 120.200 -0.177 0.000 2.208 83 E HA -0.227 4.124 4.350 0.003 0.000 0.193 83 E C 2.052 178.562 176.600 -0.151 0.000 0.988 83 E CA 1.044 57.362 56.400 -0.136 0.000 0.828 83 E CB 0.062 29.713 29.700 -0.081 0.000 0.763 83 E HN 0.335 nan 8.360 nan 0.000 0.478 84 E N -1.054 119.027 120.200 -0.197 0.000 2.250 84 E HA -0.031 4.320 4.350 0.003 0.000 0.192 84 E C 1.036 177.488 176.600 -0.247 0.000 0.986 84 E CA 1.072 57.363 56.400 -0.182 0.000 0.849 84 E CB 0.258 29.868 29.700 -0.150 0.000 0.797 84 E HN 0.234 nan 8.360 nan 0.000 0.482 85 T N 0.493 114.792 114.554 -0.426 0.000 3.044 85 T HA 0.196 4.547 4.350 0.003 0.000 0.255 85 T C 0.759 175.264 174.700 -0.324 0.000 1.073 85 T CA 0.149 61.960 62.100 -0.481 0.000 1.125 85 T CB 0.308 68.581 68.868 -0.992 0.000 0.908 85 T HN 0.019 nan 8.240 nan 0.000 0.480 86 L N 2.228 123.254 121.223 -0.329 0.000 2.335 86 L HA 0.629 4.971 4.340 0.003 0.000 0.268 86 L C 0.408 177.278 176.870 0.000 0.000 1.037 86 L CA -0.767 53.893 54.840 -0.300 0.000 0.895 86 L CB 0.974 42.653 42.059 -0.633 0.000 1.266 86 L HN 0.120 nan 8.230 nan 0.000 0.439 87 G N 2.046 110.945 108.800 0.165 0.000 2.730 87 G HA2 0.680 4.641 3.960 0.003 0.000 0.289 87 G HA3 0.680 4.641 3.960 0.003 0.000 0.289 87 G C -2.998 171.981 174.900 0.132 0.000 1.341 87 G CA -1.604 43.566 45.100 0.116 0.000 0.932 87 G HN 0.110 nan 8.290 nan 0.000 0.481 88 P HA 0.118 nan 4.420 nan 0.000 0.267 88 P C -1.823 175.470 177.300 -0.011 0.000 1.195 88 P CA -0.484 62.621 63.100 0.010 0.000 0.773 88 P CB 0.494 32.194 31.700 -0.001 0.000 0.837 89 P HA 0.072 nan 4.420 nan 0.000 0.257 89 P C 0.324 177.541 177.300 -0.138 0.000 1.241 89 P CA 0.666 63.726 63.100 -0.067 0.000 0.816 89 P CB 0.203 31.867 31.700 -0.061 0.000 1.150 90 D N -0.673 119.582 120.400 -0.241 0.000 2.269 90 D HA 0.018 4.660 4.640 0.003 0.000 0.208 90 D C 0.139 175.924 176.300 -0.859 0.000 0.963 90 D CA 0.986 54.644 54.000 -0.570 0.000 0.864 90 D CB -0.031 40.318 40.800 -0.752 0.000 0.936 90 D HN 0.252 nan 8.370 nan 0.000 0.505 91 F N -0.006 119.935 119.950 -0.015 0.000 2.591 91 F HA 0.333 4.862 4.527 0.003 0.000 0.309 91 F C -2.282 173.502 175.800 -0.026 0.000 1.098 91 F CA -2.473 55.516 58.000 -0.018 0.000 0.937 91 F CB 2.468 41.450 39.000 -0.029 0.000 1.250 91 F HN -0.344 nan 8.300 nan 0.000 0.447 92 P HA 0.087 nan 4.420 nan 0.000 0.278 92 P C -0.523 176.808 177.300 0.052 0.000 1.238 92 P CA -0.302 62.840 63.100 0.069 0.000 0.794 92 P CB 1.772 33.501 31.700 0.049 0.000 0.955 93 S N 2.126 117.839 115.700 0.022 0.000 2.528 93 S HA 0.185 4.656 4.470 0.003 0.000 0.277 93 S C 1.071 175.666 174.600 -0.008 0.000 1.297 93 S CA -0.552 57.647 58.200 -0.001 0.000 1.052 93 S CB -0.588 62.605 63.200 -0.012 0.000 0.917 93 S HN 0.339 nan 8.310 nan 0.000 0.492 94 L N 3.805 125.017 121.223 -0.018 0.000 2.640 94 L HA 0.349 4.690 4.340 0.003 0.000 0.230 94 L C 1.259 178.120 176.870 -0.015 0.000 1.123 94 L CA -0.312 54.517 54.840 -0.018 0.000 0.900 94 L CB -0.518 41.523 42.059 -0.029 0.000 1.146 94 L HN 0.709 nan 8.230 nan 0.000 0.484 95 A N 1.493 124.301 122.820 -0.019 0.000 2.511 95 A HA 0.361 4.683 4.320 0.003 0.000 0.242 95 A C -2.145 175.434 177.584 -0.009 0.000 1.069 95 A CA -0.779 51.249 52.037 -0.015 0.000 0.763 95 A CB -0.488 18.498 19.000 -0.023 0.000 1.001 95 A HN -0.031 nan 8.150 nan 0.000 0.498 96 P HA 0.261 nan 4.420 nan 0.000 0.272 96 P C 0.424 177.710 177.300 -0.024 0.000 1.230 96 P CA -0.333 62.785 63.100 0.031 0.000 0.788 96 P CB 0.601 32.349 31.700 0.080 0.000 0.949 97 R N 0.415 120.861 120.500 -0.090 0.000 2.119 97 R HA 0.029 4.371 4.340 0.003 0.000 0.222 97 R C 0.184 176.293 176.300 -0.318 0.000 1.088 97 R CA 1.050 56.977 56.100 -0.288 0.000 0.984 97 R CB -0.225 29.747 30.300 -0.547 0.000 0.884 97 R HN 0.534 nan 8.270 nan 0.000 0.447 98 Y N 0.129 120.473 120.300 0.074 0.000 2.331 98 Y HA 0.243 4.794 4.550 0.002 0.000 0.338 98 Y C 1.302 177.230 175.900 0.047 0.000 0.992 98 Y CA -0.779 57.371 58.100 0.083 0.000 1.121 98 Y CB 1.274 39.824 38.460 0.151 0.000 1.184 98 Y HN -0.162 nan 8.280 nan 0.000 0.469 99 R N 1.833 122.428 120.500 0.158 0.000 2.096 99 R HA -0.253 4.089 4.340 0.003 0.000 0.240 99 R C 1.722 178.024 176.300 0.003 0.000 1.139 99 R CA 2.331 58.468 56.100 0.061 0.000 0.952 99 R CB -0.014 30.309 30.300 0.039 0.000 0.854 99 R HN 0.935 nan 8.270 nan 0.000 0.436 100 E N -0.224 119.959 120.200 -0.029 0.000 2.209 100 E HA -0.146 4.206 4.350 0.003 0.000 0.196 100 E C 1.593 177.929 176.600 -0.440 0.000 0.993 100 E CA 1.341 57.574 56.400 -0.278 0.000 0.819 100 E CB 0.077 29.537 29.700 -0.399 0.000 0.745 100 E HN 0.342 nan 8.360 nan 0.000 0.477 101 S N 0.478 116.105 115.700 -0.121 0.000 2.399 101 S HA -0.123 4.349 4.470 0.003 0.000 0.231 101 S C 1.389 175.977 174.600 -0.019 0.000 1.022 101 S CA 1.181 59.396 58.200 0.025 0.000 0.983 101 S CB -0.295 63.052 63.200 0.244 0.000 0.803 101 S HN 0.397 nan 8.310 nan 0.000 0.480 102 N N 0.402 119.086 118.700 -0.025 0.000 2.512 102 N HA -0.043 4.698 4.740 0.003 0.000 0.183 102 N C 1.515 177.001 175.510 -0.042 0.000 1.073 102 N CA 1.327 54.367 53.050 -0.017 0.000 0.911 102 N CB 0.137 38.620 38.487 -0.006 0.000 0.964 102 N HN 0.557 nan 8.380 nan 0.000 0.447 103 T N -3.676 110.819 114.554 -0.099 0.000 2.958 103 T HA 0.367 4.719 4.350 0.003 0.000 0.256 103 T C 0.641 175.275 174.700 -0.110 0.000 0.983 103 T CA -0.436 61.611 62.100 -0.087 0.000 0.924 103 T CB 0.111 68.927 68.868 -0.087 0.000 1.136 103 T HN 0.041 nan 8.240 nan 0.000 0.506 104 A N 1.000 123.694 122.820 -0.210 0.000 2.546 104 A HA 0.521 4.842 4.320 0.003 0.000 0.243 104 A C 1.705 179.270 177.584 -0.033 0.000 1.063 104 A CA 0.458 52.387 52.037 -0.179 0.000 0.757 104 A CB -1.191 17.621 19.000 -0.314 0.000 0.991 104 A HN 1.674 nan 8.150 nan 0.000 0.503 105 G N 2.297 111.102 108.800 0.008 0.000 2.153 105 G HA2 -0.332 3.629 3.960 0.003 0.000 0.252 105 G HA3 -0.332 3.629 3.960 0.003 0.000 0.252 105 G C 0.670 175.617 174.900 0.079 0.000 0.994 105 G CA 0.809 45.944 45.100 0.059 0.000 0.698 105 G HN 1.420 nan 8.290 nan 0.000 0.521 106 N N 1.183 119.914 118.700 0.052 0.000 2.381 106 N HA -0.035 4.706 4.740 0.003 0.000 0.182 106 N C 1.197 176.772 175.510 0.109 0.000 1.025 106 N CA 1.897 54.987 53.050 0.067 0.000 0.888 106 N CB -0.283 38.222 38.487 0.029 0.000 0.965 106 N HN 0.538 nan 8.380 nan 0.000 0.438 107 D N -0.746 119.723 120.400 0.115 0.000 2.398 107 D HA 0.097 4.738 4.640 0.003 0.000 0.210 107 D C 1.526 177.951 176.300 0.209 0.000 1.094 107 D CA -0.330 53.766 54.000 0.160 0.000 0.839 107 D CB -0.194 40.677 40.800 0.118 0.000 0.963 107 D HN 0.051 nan 8.370 nan 0.000 0.506 108 V N 0.310 120.341 119.914 0.196 0.000 2.295 108 V HA -0.202 3.919 4.120 0.003 0.000 0.246 108 V C 2.068 178.346 176.094 0.306 0.000 1.049 108 V CA 1.400 63.821 62.300 0.202 0.000 1.024 108 V CB -0.687 31.237 31.823 0.168 0.000 0.648 108 V HN 0.124 nan 8.190 nan 0.000 0.447 109 F N 0.579 120.652 119.950 0.205 0.000 2.186 109 F HA -0.156 4.372 4.527 0.002 0.000 0.299 109 F C 2.450 178.453 175.800 0.339 0.000 1.090 109 F CA 2.111 60.285 58.000 0.288 0.000 1.307 109 F CB -0.530 38.614 39.000 0.239 0.000 1.019 109 F HN 0.360 nan 8.300 nan 0.000 0.489 110 H N 0.115 119.294 119.070 0.182 0.000 2.353 110 H HA -0.082 4.476 4.556 0.004 0.000 0.300 110 H C 2.132 177.478 175.328 0.030 0.000 1.090 110 H CA 1.970 58.056 56.048 0.063 0.000 1.327 110 H CB -0.049 29.768 29.762 0.092 0.000 1.383 110 H HN -0.038 nan 8.280 nan 0.000 0.508 111 K N -0.050 120.359 120.400 0.015 0.000 2.148 111 K HA -0.116 4.205 4.320 0.003 0.000 0.204 111 K C 2.135 178.738 176.600 0.005 0.000 1.050 111 K CA 1.011 57.274 56.287 -0.039 0.000 0.942 111 K CB -0.550 31.988 32.500 0.065 0.000 0.724 111 K HN 0.364 nan 8.250 nan 0.000 0.446 112 F N 2.215 122.127 119.950 -0.063 0.000 2.102 112 F HA -0.177 4.351 4.527 0.001 0.000 0.298 112 F C 2.078 177.845 175.800 -0.055 0.000 1.105 112 F CA 1.432 59.432 58.000 0.001 0.000 1.239 112 F CB -0.364 38.623 39.000 -0.021 0.000 0.991 112 F HN -0.122 nan 8.300 nan 0.000 0.474 113 S N 1.011 116.354 115.700 -0.594 0.000 2.356 113 S HA -0.155 4.317 4.470 0.003 0.000 0.223 113 S C 2.377 176.713 174.600 -0.441 0.000 1.032 113 S CA 1.145 58.950 58.200 -0.658 0.000 1.005 113 S CB -1.054 61.872 63.200 -0.456 0.000 0.867 113 S HN 0.583 nan 8.310 nan 0.000 0.449 114 A N 1.220 123.819 122.820 -0.368 0.000 1.908 114 A HA -0.108 4.214 4.320 0.003 0.000 0.218 114 A C 1.923 179.424 177.584 -0.140 0.000 1.181 114 A CA 1.654 53.539 52.037 -0.253 0.000 0.627 114 A CB -0.853 17.985 19.000 -0.271 0.000 0.818 114 A HN 0.521 nan 8.150 nan 0.000 0.445 115 F N 0.055 119.870 119.950 -0.225 0.000 2.084 115 F HA -0.093 4.434 4.527 0.000 0.000 0.296 115 F C 1.763 177.458 175.800 -0.174 0.000 1.111 115 F CA 1.738 59.660 58.000 -0.129 0.000 1.224 115 F CB -0.357 38.635 39.000 -0.012 0.000 0.991 115 F HN 0.167 nan 8.300 nan 0.000 0.471 116 I N 0.532 120.705 120.570 -0.661 0.000 2.676 116 I HA -0.129 4.043 4.170 0.003 0.000 0.259 116 I C 1.502 177.320 176.117 -0.498 0.000 1.194 116 I CA 1.146 61.988 61.300 -0.764 0.000 1.473 116 I CB -0.503 37.068 38.000 -0.714 0.000 1.096 116 I HN -0.024 nan 8.210 nan 0.000 0.443 117 K N 0.367 120.536 120.400 -0.386 0.000 2.374 117 K HA 0.151 4.473 4.320 0.003 0.000 0.196 117 K C 0.393 176.865 176.600 -0.214 0.000 1.023 117 K CA -0.110 56.020 56.287 -0.260 0.000 1.103 117 K CB -0.869 31.505 32.500 -0.210 0.000 0.848 117 K HN 0.255 nan 8.250 nan 0.000 0.528 118 N N 2.772 121.330 118.700 -0.237 0.000 2.440 118 N HA -0.012 4.729 4.740 0.003 0.000 0.265 118 N C -1.741 173.686 175.510 -0.137 0.000 1.239 118 N CA -0.806 52.149 53.050 -0.157 0.000 0.909 118 N CB 1.022 39.432 38.487 -0.128 0.000 1.066 118 N HN -0.143 nan 8.380 nan 0.000 0.474 119 P HA -0.023 nan 4.420 nan 0.000 0.218 119 P C -0.514 176.751 177.300 -0.059 0.000 1.152 119 P CA 0.646 63.700 63.100 -0.076 0.000 0.826 119 P CB 0.366 32.031 31.700 -0.058 0.000 0.790 120 V N 1.911 121.798 119.914 -0.045 0.000 2.304 120 V HA 0.157 4.279 4.120 0.003 0.000 0.269 120 V C -1.535 174.548 176.094 -0.020 0.000 1.036 120 V CA -1.252 61.031 62.300 -0.027 0.000 0.840 120 V CB 1.003 32.817 31.823 -0.015 0.000 1.036 120 V HN 0.001 nan 8.190 nan 0.000 0.466 121 P HA -0.194 nan 4.420 nan 0.000 0.220 121 P C 1.529 178.835 177.300 0.011 0.000 1.144 121 P CA 1.496 64.590 63.100 -0.011 0.000 0.800 121 P CB 0.304 31.997 31.700 -0.013 0.000 0.772 122 A N -0.681 122.145 122.820 0.010 0.000 2.067 122 A HA -0.189 4.133 4.320 0.003 0.000 0.219 122 A C 2.058 179.663 177.584 0.034 0.000 1.158 122 A CA 1.331 53.380 52.037 0.020 0.000 0.661 122 A CB -0.737 18.271 19.000 0.013 0.000 0.801 122 A HN 0.120 nan 8.150 nan 0.000 0.452 123 Q N -0.220 119.602 119.800 0.037 0.000 2.408 123 Q HA -0.025 4.317 4.340 0.003 0.000 0.205 123 Q C 0.856 176.923 176.000 0.113 0.000 0.919 123 Q CA 0.518 56.356 55.803 0.059 0.000 0.932 123 Q CB -0.247 28.516 28.738 0.042 0.000 1.058 123 Q HN 0.582 nan 8.270 nan 0.000 0.517 124 D N 1.423 121.897 120.400 0.122 0.000 2.192 124 D HA -0.218 4.423 4.640 0.003 0.000 0.189 124 D C 1.682 178.157 176.300 0.292 0.000 1.007 124 D CA 1.237 55.386 54.000 0.247 0.000 0.859 124 D CB 0.228 41.136 40.800 0.181 0.000 0.936 124 D HN 0.175 nan 8.370 nan 0.000 0.447 125 E N 0.340 120.641 120.200 0.168 0.000 2.038 125 E HA -0.155 4.196 4.350 0.003 0.000 0.195 125 E C 2.075 178.764 176.600 0.148 0.000 1.000 125 E CA 1.124 57.612 56.400 0.147 0.000 0.803 125 E CB -0.459 29.295 29.700 0.090 0.000 0.750 125 E HN 0.234 nan 8.360 nan 0.000 0.448 126 A N 1.241 124.129 122.820 0.113 0.000 1.859 126 A HA -0.194 4.127 4.320 0.003 0.000 0.217 126 A C 2.494 180.130 177.584 0.087 0.000 1.198 126 A CA 1.741 53.827 52.037 0.082 0.000 0.629 126 A CB -1.005 18.034 19.000 0.065 0.000 0.830 126 A HN 0.262 nan 8.150 nan 0.000 0.446 127 L N -2.226 119.080 121.223 0.138 0.000 2.131 127 L HA -0.200 4.141 4.340 0.003 0.000 0.210 127 L C 2.596 179.521 176.870 0.092 0.000 1.092 127 L CA 1.660 56.592 54.840 0.152 0.000 0.759 127 L CB -0.563 41.641 42.059 0.242 0.000 0.903 127 L HN 0.624 nan 8.230 nan 0.000 0.435 128 Y N 0.619 120.865 120.300 -0.089 0.000 2.263 128 Y HA -0.202 4.351 4.550 0.004 0.000 0.292 128 Y C 2.716 178.473 175.900 -0.238 0.000 1.130 128 Y CA 1.296 59.119 58.100 -0.460 0.000 1.179 128 Y CB -0.015 38.120 38.460 -0.543 0.000 0.998 128 Y HN 0.143 nan 8.280 nan 0.000 0.532 129 Q N 0.313 120.034 119.800 -0.131 0.000 2.167 129 Q HA -0.196 4.146 4.340 0.003 0.000 0.202 129 Q C 2.090 177.996 176.000 -0.156 0.000 0.970 129 Q CA 1.556 57.265 55.803 -0.157 0.000 0.855 129 Q CB -0.322 28.398 28.738 -0.031 0.000 0.911 129 Q HN 0.678 nan 8.270 nan 0.000 0.438 130 Q N 0.096 119.835 119.800 -0.102 0.000 2.084 130 Q HA -0.151 4.191 4.340 0.003 0.000 0.202 130 Q C 2.113 178.052 176.000 -0.102 0.000 0.978 130 Q CA 0.948 56.712 55.803 -0.065 0.000 0.844 130 Q CB -0.149 28.582 28.738 -0.012 0.000 0.898 130 Q HN 0.196 nan 8.270 nan 0.000 0.426 131 L N 0.681 121.795 121.223 -0.182 0.000 1.994 131 L HA -0.171 4.170 4.340 0.003 0.000 0.208 131 L C 1.967 178.681 176.870 -0.259 0.000 1.071 131 L CA 1.623 56.343 54.840 -0.200 0.000 0.745 131 L CB -0.582 41.305 42.059 -0.288 0.000 0.892 131 L HN 0.212 nan 8.230 nan 0.000 0.431 132 L N -0.721 120.234 121.223 -0.446 0.000 2.043 132 L HA -0.260 4.082 4.340 0.003 0.000 0.212 132 L C 2.792 179.561 176.870 -0.167 0.000 1.075 132 L CA 1.604 56.235 54.840 -0.348 0.000 0.752 132 L CB -0.522 41.297 42.059 -0.401 0.000 0.891 132 L HN 0.323 nan 8.230 nan 0.000 0.432 133 R N 0.440 120.860 120.500 -0.133 0.000 2.096 133 R HA -0.115 4.227 4.340 0.003 0.000 0.235 133 R C 2.179 178.455 176.300 -0.040 0.000 1.127 133 R CA 1.610 57.670 56.100 -0.068 0.000 0.968 133 R CB -0.535 29.735 30.300 -0.049 0.000 0.861 133 R HN 0.323 nan 8.270 nan 0.000 0.440 134 A N 0.195 122.994 122.820 -0.035 0.000 1.930 134 A HA -0.055 4.266 4.320 0.003 0.000 0.217 134 A C 2.182 179.769 177.584 0.004 0.000 1.175 134 A CA 1.313 53.352 52.037 0.002 0.000 0.627 134 A CB -0.493 18.526 19.000 0.031 0.000 0.815 134 A HN 0.353 nan 8.150 nan 0.000 0.443 135 L N -0.967 120.244 121.223 -0.020 0.000 2.156 135 L HA -0.111 4.230 4.340 0.003 0.000 0.208 135 L C 3.028 179.896 176.870 -0.004 0.000 1.095 135 L CA 0.820 55.657 54.840 -0.005 0.000 0.770 135 L CB -0.433 41.608 42.059 -0.030 0.000 0.914 135 L HN 0.423 nan 8.230 nan 0.000 0.439 136 A N 0.275 123.082 122.820 -0.021 0.000 1.898 136 A HA -0.180 4.141 4.320 0.003 0.000 0.216 136 A C 2.384 179.968 177.584 0.000 0.000 1.181 136 A CA 1.293 53.321 52.037 -0.014 0.000 0.620 136 A CB -0.383 18.603 19.000 -0.024 0.000 0.819 136 A HN 0.310 nan 8.150 nan 0.000 0.442 137 R N -1.100 119.403 120.500 0.004 0.000 2.081 137 R HA -0.091 4.251 4.340 0.003 0.000 0.235 137 R C 2.116 178.439 176.300 0.038 0.000 1.131 137 R CA 1.346 57.455 56.100 0.016 0.000 0.960 137 R CB -0.607 29.699 30.300 0.009 0.000 0.856 137 R HN 0.487 nan 8.270 nan 0.000 0.436 138 L N 1.633 122.879 121.223 0.038 0.000 2.012 138 L HA -0.210 4.131 4.340 0.003 0.000 0.210 138 L C 1.737 178.635 176.870 0.048 0.000 1.073 138 L CA 2.105 56.980 54.840 0.058 0.000 0.748 138 L CB -0.665 41.428 42.059 0.056 0.000 0.891 138 L HN 0.067 nan 8.230 nan 0.000 0.431 139 D N -1.229 119.185 120.400 0.023 0.000 2.123 139 D HA -0.191 4.450 4.640 0.003 0.000 0.196 139 D C 2.109 178.402 176.300 -0.012 0.000 0.992 139 D CA 1.580 55.580 54.000 -0.000 0.000 0.833 139 D CB -0.014 40.786 40.800 0.000 0.000 0.954 139 D HN 0.440 nan 8.370 nan 0.000 0.455 140 S N -1.028 114.677 115.700 0.009 0.000 2.359 140 S HA -0.216 4.255 4.470 0.003 0.000 0.224 140 S C 1.753 176.361 174.600 0.014 0.000 1.035 140 S CA 1.200 59.404 58.200 0.007 0.000 1.018 140 S CB -0.692 62.520 63.200 0.021 0.000 0.876 140 S HN 0.457 nan 8.310 nan 0.000 0.448 141 Y N 2.037 122.292 120.300 -0.074 0.000 2.224 141 Y HA -0.014 4.539 4.550 0.006 0.000 0.289 141 Y C 1.827 177.655 175.900 -0.120 0.000 1.146 141 Y CA 1.033 59.078 58.100 -0.092 0.000 1.182 141 Y CB -0.459 37.949 38.460 -0.086 0.000 0.983 141 Y HN 0.149 nan 8.280 nan 0.000 0.524 142 L N -0.428 120.655 121.223 -0.232 0.000 2.201 142 L HA -0.143 4.198 4.340 0.003 0.000 0.212 142 L C 2.202 178.906 176.870 -0.277 0.000 1.105 142 L CA 1.245 55.885 54.840 -0.333 0.000 0.775 142 L CB -0.302 41.617 42.059 -0.233 0.000 0.913 142 L HN 0.075 nan 8.230 nan 0.000 0.440 143 R N -0.183 120.201 120.500 -0.193 0.000 2.280 143 R HA 0.216 4.558 4.340 0.003 0.000 0.195 143 R C 0.691 176.888 176.300 -0.172 0.000 0.935 143 R CA 0.090 56.097 56.100 -0.155 0.000 1.033 143 R CB 0.172 30.414 30.300 -0.096 0.000 0.964 143 R HN 0.146 nan 8.270 nan 0.000 0.489 144 A N 2.684 125.375 122.820 -0.215 0.000 2.354 144 A HA 0.342 4.663 4.320 0.003 0.000 0.281 144 A C -2.294 175.136 177.584 -0.257 0.000 1.174 144 A CA -1.620 50.301 52.037 -0.193 0.000 0.828 144 A CB 0.157 19.074 19.000 -0.139 0.000 1.099 144 A HN -0.088 nan 8.150 nan 0.000 0.516 145 P HA 0.157 nan 4.420 nan 0.000 0.264 145 P C -0.506 176.619 177.300 -0.293 0.000 1.193 145 P CA 0.385 63.343 63.100 -0.236 0.000 0.763 145 P CB 0.387 31.983 31.700 -0.173 0.000 0.810 146 L N 2.109 123.091 121.223 -0.403 0.000 2.421 146 L HA 0.235 4.576 4.340 0.003 0.000 0.263 146 L C 2.109 178.742 176.870 -0.396 0.000 1.122 146 L CA -0.334 54.201 54.840 -0.508 0.000 0.804 146 L CB 0.251 41.892 42.059 -0.697 0.000 1.150 146 L HN 0.442 nan 8.230 nan 0.000 0.457 147 E N 0.697 120.734 120.200 -0.271 0.000 2.068 147 E HA -0.322 4.030 4.350 0.003 0.000 0.207 147 E C 1.925 178.526 176.600 0.001 0.000 1.032 147 E CA 2.208 58.589 56.400 -0.032 0.000 0.839 147 E CB -0.089 29.711 29.700 0.166 0.000 0.758 147 E HN 0.809 nan 8.360 nan 0.000 0.457 148 H N -0.263 118.881 119.070 0.123 0.000 2.457 148 H HA -0.099 4.458 4.556 0.002 0.000 0.297 148 H C 1.597 176.946 175.328 0.035 0.000 1.092 148 H CA 1.514 57.622 56.048 0.100 0.000 1.309 148 H CB -0.299 29.552 29.762 0.149 0.000 1.382 148 H HN 0.358 nan 8.280 nan 0.000 0.535 149 E N 0.941 120.850 120.200 -0.486 0.000 2.106 149 E HA -0.060 4.292 4.350 0.003 0.000 0.192 149 E C 2.487 179.008 176.600 -0.132 0.000 0.984 149 E CA 0.923 57.148 56.400 -0.291 0.000 0.806 149 E CB 0.054 29.542 29.700 -0.354 0.000 0.750 149 E HN 0.468 nan 8.360 nan 0.000 0.458 150 L N 0.487 121.638 121.223 -0.119 0.000 2.376 150 L HA -0.056 4.285 4.340 0.003 0.000 0.219 150 L C 2.436 179.289 176.870 -0.028 0.000 1.133 150 L CA 0.359 55.158 54.840 -0.068 0.000 0.816 150 L CB -0.360 41.661 42.059 -0.064 0.000 0.933 150 L HN 0.106 nan 8.230 nan 0.000 0.449 151 A N 0.558 123.375 122.820 -0.005 0.000 1.933 151 A HA -0.090 4.231 4.320 0.003 0.000 0.218 151 A C 2.394 179.983 177.584 0.008 0.000 1.175 151 A CA 1.755 53.801 52.037 0.016 0.000 0.628 151 A CB -0.894 18.133 19.000 0.045 0.000 0.814 151 A HN 0.422 nan 8.150 nan 0.000 0.444 152 G N -1.022 107.779 108.800 0.002 0.000 2.426 152 G HA2 0.173 4.134 3.960 0.003 0.000 0.214 152 G HA3 0.173 4.134 3.960 0.003 0.000 0.214 152 G C 0.436 175.328 174.900 -0.013 0.000 1.156 152 G CA 0.377 45.476 45.100 -0.001 0.000 0.802 152 G HN 0.569 nan 8.290 nan 0.000 0.534 153 E N 0.128 120.312 120.200 -0.026 0.000 2.621 153 E HA 0.184 4.536 4.350 0.003 0.000 0.263 153 E C -2.257 174.321 176.600 -0.036 0.000 1.033 153 E CA -1.647 54.735 56.400 -0.030 0.000 0.778 153 E CB 2.614 32.292 29.700 -0.037 0.000 1.426 153 E HN 0.008 nan 8.360 nan 0.000 0.394 154 P HA -0.155 nan 4.420 nan 0.000 0.223 154 P C 0.915 178.196 177.300 -0.032 0.000 1.151 154 P CA 0.945 64.029 63.100 -0.028 0.000 0.787 154 P CB 0.375 32.064 31.700 -0.018 0.000 0.788 155 Q N -1.172 118.610 119.800 -0.031 0.000 2.392 155 Q HA 0.108 4.450 4.340 0.003 0.000 0.203 155 Q C 0.659 176.635 176.000 -0.039 0.000 0.917 155 Q CA -0.295 55.489 55.803 -0.031 0.000 0.939 155 Q CB -0.581 28.142 28.738 -0.025 0.000 1.063 155 Q HN 0.251 nan 8.270 nan 0.000 0.516 156 L N 1.997 123.191 121.223 -0.048 0.000 2.615 156 L HA -0.136 4.206 4.340 0.003 0.000 0.284 156 L C 1.107 177.939 176.870 -0.062 0.000 1.237 156 L CA 1.014 55.819 54.840 -0.058 0.000 0.905 156 L CB 0.414 42.429 42.059 -0.073 0.000 1.149 156 L HN 0.014 nan 8.230 nan 0.000 0.499 157 R N 1.862 122.326 120.500 -0.059 0.000 2.279 157 R HA 0.195 4.536 4.340 0.003 0.000 0.195 157 R C -0.261 175.997 176.300 -0.071 0.000 0.905 157 R CA -0.010 56.055 56.100 -0.059 0.000 1.044 157 R CB 0.485 30.758 30.300 -0.045 0.000 1.056 157 R HN 0.524 nan 8.270 nan 0.000 0.535 158 E N 0.683 120.838 120.200 -0.076 0.000 2.191 158 E HA 0.190 4.542 4.350 0.003 0.000 0.263 158 E C -1.192 175.343 176.600 -0.107 0.000 0.881 158 E CA -0.275 56.074 56.400 -0.086 0.000 0.757 158 E CB 1.824 31.482 29.700 -0.069 0.000 1.147 158 E HN -0.111 nan 8.360 nan 0.000 0.414 159 S N 2.904 118.521 115.700 -0.138 0.000 2.563 159 S HA 0.057 4.529 4.470 0.003 0.000 0.284 159 S C 0.742 175.260 174.600 -0.136 0.000 1.331 159 S CA 0.292 58.392 58.200 -0.167 0.000 1.047 159 S CB 0.449 63.515 63.200 -0.224 0.000 0.859 159 S HN 0.600 nan 8.310 nan 0.000 0.514 160 R N 1.099 121.521 120.500 -0.131 0.000 2.335 160 R HA 0.123 4.464 4.340 0.003 0.000 0.210 160 R C 0.654 176.886 176.300 -0.115 0.000 0.892 160 R CA -0.198 55.839 56.100 -0.105 0.000 1.048 160 R CB 0.175 30.426 30.300 -0.082 0.000 1.067 160 R HN 0.694 nan 8.270 nan 0.000 0.524 161 R N 1.042 121.464 120.500 -0.130 0.000 2.738 161 R HA 0.121 4.462 4.340 0.003 0.000 0.268 161 R C 0.389 176.571 176.300 -0.198 0.000 1.062 161 R CA -0.139 55.886 56.100 -0.124 0.000 1.158 161 R CB 0.668 30.916 30.300 -0.088 0.000 1.046 161 R HN -0.050 nan 8.270 nan 0.000 0.493 162 R N 0.269 120.581 120.500 -0.313 0.000 2.100 162 R HA 0.106 4.447 4.340 0.003 0.000 0.220 162 R C 0.069 175.994 176.300 -0.625 0.000 1.091 162 R CA 0.951 56.675 56.100 -0.628 0.000 0.986 162 R CB 0.006 29.664 30.300 -1.071 0.000 0.888 162 R HN 0.416 nan 8.270 nan 0.000 0.444 163 F N -1.168 118.838 119.950 0.094 0.000 2.782 163 F HA 0.256 4.784 4.527 0.002 0.000 0.366 163 F C 1.521 177.285 175.800 -0.060 0.000 1.171 163 F CA -1.079 57.015 58.000 0.157 0.000 1.064 163 F CB -0.015 39.114 39.000 0.216 0.000 1.449 163 F HN -0.340 nan 8.300 nan 0.000 0.520 164 L N -0.033 121.287 121.223 0.161 0.000 2.042 164 L HA -0.186 4.155 4.340 0.003 0.000 0.210 164 L C 1.147 178.110 176.870 0.155 0.000 1.076 164 L CA 2.030 56.905 54.840 0.058 0.000 0.749 164 L CB -0.230 41.920 42.059 0.152 0.000 0.893 164 L HN 0.631 nan 8.230 nan 0.000 0.432 165 D N -1.710 118.831 120.400 0.235 0.000 2.433 165 D HA 0.271 4.913 4.640 0.003 0.000 0.211 165 D C 0.432 176.934 176.300 0.337 0.000 1.114 165 D CA 0.664 54.856 54.000 0.321 0.000 0.837 165 D CB 0.795 41.766 40.800 0.284 0.000 0.984 165 D HN 0.319 nan 8.370 nan 0.000 0.505 166 G N -0.489 108.465 108.800 0.257 0.000 2.332 166 G HA2 -0.094 3.867 3.960 0.003 0.000 0.265 166 G HA3 -0.094 3.867 3.960 0.003 0.000 0.265 166 G C -0.752 174.278 174.900 0.217 0.000 1.329 166 G CA -0.318 44.936 45.100 0.257 0.000 0.949 166 G HN -0.034 nan 8.290 nan 0.000 0.476 167 D N 0.644 121.154 120.400 0.184 0.000 2.349 167 D HA 0.183 4.825 4.640 0.003 0.000 0.214 167 D C 0.944 177.449 176.300 0.342 0.000 1.063 167 D CA 0.479 54.575 54.000 0.161 0.000 0.847 167 D CB 0.481 41.324 40.800 0.072 0.000 0.933 167 D HN 0.249 nan 8.370 nan 0.000 0.513 168 R N 0.194 120.888 120.500 0.324 0.000 2.711 168 R HA 0.498 4.839 4.340 0.003 0.000 0.284 168 R C -0.075 176.319 176.300 0.157 0.000 0.968 168 R CA -0.832 55.417 56.100 0.248 0.000 0.924 168 R CB 2.124 32.490 30.300 0.111 0.000 1.162 168 R HN -0.109 nan 8.270 nan 0.000 0.465 169 L N 2.031 123.185 121.223 -0.115 0.000 2.490 169 L HA 0.110 4.452 4.340 0.003 0.000 0.274 169 L C 0.806 177.627 176.870 -0.082 0.000 1.201 169 L CA 0.434 55.108 54.840 -0.276 0.000 0.869 169 L CB 0.320 42.153 42.059 -0.376 0.000 1.123 169 L HN 0.801 nan 8.230 nan 0.000 0.484 170 T N -0.916 113.613 114.554 -0.041 0.000 2.883 170 T HA 0.434 4.786 4.350 0.003 0.000 0.284 170 T C 1.168 175.860 174.700 -0.013 0.000 1.041 170 T CA -0.991 61.107 62.100 -0.003 0.000 1.007 170 T CB 1.093 69.987 68.868 0.044 0.000 1.220 170 T HN 0.411 nan 8.240 nan 0.000 0.552 171 L N 0.395 121.613 121.223 -0.007 0.000 2.129 171 L HA -0.083 4.259 4.340 0.003 0.000 0.212 171 L C 3.154 180.029 176.870 0.008 0.000 1.087 171 L CA 1.722 56.556 54.840 -0.010 0.000 0.757 171 L CB -1.011 41.041 42.059 -0.011 0.000 0.896 171 L HN 0.933 nan 8.230 nan 0.000 0.434 172 A N -0.116 122.722 122.820 0.030 0.000 1.933 172 A HA -0.211 4.110 4.320 0.003 0.000 0.218 172 A C 1.955 179.583 177.584 0.073 0.000 1.175 172 A CA 1.820 53.888 52.037 0.052 0.000 0.628 172 A CB -0.423 18.621 19.000 0.073 0.000 0.814 172 A HN 0.409 nan 8.150 nan 0.000 0.444 173 D N -0.424 120.019 120.400 0.071 0.000 2.178 173 D HA -0.109 4.533 4.640 0.003 0.000 0.202 173 D C 1.959 178.263 176.300 0.007 0.000 0.974 173 D CA 1.337 55.385 54.000 0.080 0.000 0.841 173 D CB -0.370 40.419 40.800 -0.017 0.000 0.953 173 D HN 0.459 nan 8.370 nan 0.000 0.478 174 C N 0.372 119.665 119.300 -0.012 0.000 2.440 174 C HA -0.061 4.401 4.460 0.003 0.000 0.278 174 C C 3.075 178.067 174.990 0.004 0.000 1.295 174 C CA 0.646 59.657 59.018 -0.012 0.000 1.738 174 C CB -0.702 27.022 27.740 -0.028 0.000 1.987 174 C HN 0.325 nan 8.230 nan 0.000 0.492 175 S N 0.155 115.860 115.700 0.008 0.000 2.357 175 S HA -0.081 4.391 4.470 0.003 0.000 0.221 175 S C 1.731 176.334 174.600 0.005 0.000 1.031 175 S CA 1.132 59.334 58.200 0.003 0.000 0.982 175 S CB -0.263 62.944 63.200 0.012 0.000 0.853 175 S HN 0.467 nan 8.310 nan 0.000 0.458 176 L N 1.533 122.783 121.223 0.045 0.000 2.068 176 L HA 0.270 4.612 4.340 0.003 0.000 0.204 176 L C 2.095 178.995 176.870 0.049 0.000 1.076 176 L CA 1.499 56.383 54.840 0.075 0.000 0.753 176 L CB -0.754 41.404 42.059 0.165 0.000 0.910 176 L HN 0.341 nan 8.230 nan 0.000 0.439 177 L N -0.211 121.014 121.223 0.004 0.000 2.042 177 L HA -0.162 4.180 4.340 0.003 0.000 0.210 177 L C -0.239 176.683 176.870 0.086 0.000 1.076 177 L CA 1.360 56.123 54.840 -0.129 0.000 0.749 177 L CB -1.747 40.039 42.059 -0.455 0.000 0.893 177 L HN 0.254 nan 8.230 nan 0.000 0.432 178 P HA -0.163 nan 4.420 nan 0.000 0.217 178 P C 1.293 178.631 177.300 0.063 0.000 1.150 178 P CA 1.377 64.587 63.100 0.184 0.000 0.832 178 P CB 0.059 31.791 31.700 0.055 0.000 0.787 179 K N -0.967 119.377 120.400 -0.094 0.000 2.025 179 K HA -0.097 4.225 4.320 0.003 0.000 0.207 179 K C 1.978 178.577 176.600 -0.002 0.000 1.049 179 K CA 0.946 57.079 56.287 -0.256 0.000 0.933 179 K CB -0.917 31.296 32.500 -0.478 0.000 0.714 179 K HN 0.023 nan 8.250 nan 0.000 0.438 180 L N 0.858 122.110 121.223 0.048 0.000 2.083 180 L HA -0.195 4.146 4.340 0.003 0.000 0.209 180 L C 2.355 179.256 176.870 0.052 0.000 1.083 180 L CA 1.883 56.759 54.840 0.060 0.000 0.752 180 L CB -0.566 41.540 42.059 0.078 0.000 0.899 180 L HN 0.252 nan 8.230 nan 0.000 0.433 181 H N -0.758 118.316 119.070 0.007 0.000 2.353 181 H HA -0.128 4.429 4.556 0.002 0.000 0.300 181 H C 2.124 177.471 175.328 0.031 0.000 1.090 181 H CA 2.267 58.348 56.048 0.055 0.000 1.327 181 H CB -0.196 29.694 29.762 0.213 0.000 1.383 181 H HN 0.391 nan 8.280 nan 0.000 0.508 182 I N -0.528 120.013 120.570 -0.048 0.000 2.163 182 I HA -0.293 3.878 4.170 0.003 0.000 0.243 182 I C 2.381 178.279 176.117 -0.365 0.000 1.085 182 I CA 1.278 62.514 61.300 -0.108 0.000 1.347 182 I CB -0.341 37.767 38.000 0.180 0.000 1.044 182 I HN 0.158 nan 8.210 nan 0.000 0.408 183 V N 0.771 120.384 119.914 -0.502 0.000 2.287 183 V HA -0.362 3.759 4.120 0.003 0.000 0.248 183 V C 2.243 178.125 176.094 -0.353 0.000 1.053 183 V CA 2.445 64.227 62.300 -0.863 0.000 1.027 183 V CB -0.696 30.840 31.823 -0.478 0.000 0.646 183 V HN 0.486 nan 8.190 nan 0.000 0.447 184 D N -0.244 120.047 120.400 -0.182 0.000 2.117 184 D HA -0.150 4.492 4.640 0.003 0.000 0.197 184 D C 2.200 178.456 176.300 -0.074 0.000 0.987 184 D CA 1.937 55.895 54.000 -0.070 0.000 0.829 184 D CB -0.163 40.627 40.800 -0.016 0.000 0.961 184 D HN 0.435 nan 8.370 nan 0.000 0.460 185 T N -0.699 113.749 114.554 -0.177 0.000 2.777 185 T HA -0.078 4.273 4.350 0.003 0.000 0.266 185 T C 2.091 176.783 174.700 -0.014 0.000 1.040 185 T CA 1.105 63.121 62.100 -0.140 0.000 1.141 185 T CB -0.310 68.385 68.868 -0.288 0.000 0.868 185 T HN -0.018 nan 8.240 nan 0.000 0.444 186 V N 0.740 120.647 119.914 -0.012 0.000 2.379 186 V HA -0.151 3.970 4.120 0.003 0.000 0.245 186 V C 2.822 179.106 176.094 0.316 0.000 1.044 186 V CA 1.205 63.614 62.300 0.182 0.000 1.036 186 V CB -0.679 31.173 31.823 0.048 0.000 0.664 186 V HN 0.584 nan 8.190 nan 0.000 0.453 187 C N 0.244 119.700 119.300 0.259 0.000 2.429 187 C HA -0.061 4.400 4.460 0.003 0.000 0.277 187 C C 3.109 178.227 174.990 0.214 0.000 1.262 187 C CA 0.738 59.952 59.018 0.327 0.000 1.733 187 C CB -1.274 26.665 27.740 0.332 0.000 2.010 187 C HN 0.627 nan 8.230 nan 0.000 0.483 188 A N -0.408 122.494 122.820 0.137 0.000 1.883 188 A HA -0.268 4.054 4.320 0.003 0.000 0.217 188 A C 2.164 179.786 177.584 0.063 0.000 1.186 188 A CA 2.103 54.191 52.037 0.085 0.000 0.624 188 A CB -1.018 18.019 19.000 0.062 0.000 0.822 188 A HN 0.801 nan 8.150 nan 0.000 0.444 189 H N -2.039 117.009 119.070 -0.036 0.000 2.317 189 H HA -0.023 4.534 4.556 0.002 0.000 0.304 189 H C 1.673 176.879 175.328 -0.204 0.000 1.067 189 H CA 1.819 57.757 56.048 -0.184 0.000 1.352 189 H CB -0.128 29.418 29.762 -0.360 0.000 1.398 189 H HN 0.459 nan 8.280 nan 0.000 0.510 190 F N 0.002 120.053 119.950 0.168 0.000 2.512 190 F HA 0.111 4.640 4.527 0.003 0.000 0.296 190 F C 1.985 177.806 175.800 0.036 0.000 1.110 190 F CA 0.479 58.542 58.000 0.105 0.000 1.446 190 F CB 0.363 39.446 39.000 0.139 0.000 1.092 190 F HN 0.023 nan 8.300 nan 0.000 0.554 191 R N -0.433 120.195 120.500 0.213 0.000 2.509 191 R HA 0.164 4.505 4.340 0.003 0.000 0.297 191 R C 0.068 176.398 176.300 0.050 0.000 0.951 191 R CA -0.064 56.125 56.100 0.148 0.000 1.103 191 R CB -0.081 30.378 30.300 0.264 0.000 1.283 191 R HN 0.049 nan 8.270 nan 0.000 0.534 192 Q N -0.108 119.705 119.800 0.021 0.000 2.434 192 Q HA -0.196 4.146 4.340 0.003 0.000 0.299 192 Q C -0.703 175.297 176.000 -0.000 0.000 1.286 192 Q CA 1.089 56.886 55.803 -0.009 0.000 0.872 192 Q CB -1.533 27.187 28.738 -0.030 0.000 1.193 192 Q HN 0.399 nan 8.270 nan 0.000 0.466 193 A N -0.265 122.579 122.820 0.040 0.000 3.216 193 A HA 0.583 4.904 4.320 0.003 0.000 0.321 193 A C -2.510 175.145 177.584 0.118 0.000 1.042 193 A CA -1.244 50.824 52.037 0.051 0.000 0.838 193 A CB 0.715 19.686 19.000 -0.049 0.000 1.136 193 A HN 0.079 nan 8.150 nan 0.000 0.483 194 P HA 0.168 nan 4.420 nan 0.000 0.271 194 P C 0.074 177.429 177.300 0.092 0.000 1.233 194 P CA -0.117 63.031 63.100 0.079 0.000 0.789 194 P CB 0.496 32.229 31.700 0.055 0.000 0.951 195 I N 2.422 123.034 120.570 0.071 0.000 2.662 195 I HA -0.003 4.168 4.170 0.003 0.000 0.285 195 I C -1.772 174.378 176.117 0.055 0.000 1.161 195 I CA -1.368 59.968 61.300 0.061 0.000 1.415 195 I CB -0.364 37.663 38.000 0.045 0.000 1.385 195 I HN 0.185 nan 8.210 nan 0.000 0.552 196 P HA -0.044 nan 4.420 nan 0.000 0.264 196 P C 0.355 177.674 177.300 0.032 0.000 1.183 196 P CA 0.047 63.175 63.100 0.047 0.000 0.763 196 P CB 0.830 32.556 31.700 0.044 0.000 0.807 197 A N 3.700 126.537 122.820 0.028 0.000 2.070 197 A HA -0.210 4.111 4.320 0.003 0.000 0.220 197 A C 1.756 179.348 177.584 0.014 0.000 1.159 197 A CA 1.436 53.486 52.037 0.021 0.000 0.656 197 A CB -0.941 18.070 19.000 0.018 0.000 0.800 197 A HN 0.642 nan 8.150 nan 0.000 0.453 198 E N 0.270 120.478 120.200 0.014 0.000 2.130 198 E HA -0.160 4.191 4.350 0.003 0.000 0.196 198 E C 0.250 176.852 176.600 0.004 0.000 0.998 198 E CA 0.799 57.203 56.400 0.008 0.000 0.806 198 E CB -0.452 29.253 29.700 0.008 0.000 0.738 198 E HN 0.610 nan 8.360 nan 0.000 0.459 199 L N 2.956 124.184 121.223 0.009 0.000 2.416 199 L HA 0.150 4.492 4.340 0.003 0.000 0.243 199 L C 1.739 178.616 176.870 0.012 0.000 1.373 199 L CA -0.199 54.645 54.840 0.008 0.000 1.227 199 L CB -0.298 41.768 42.059 0.012 0.000 1.428 199 L HN 0.188 nan 8.230 nan 0.000 0.425 200 R N 0.012 120.514 120.500 0.002 0.000 2.148 200 R HA -0.060 4.282 4.340 0.003 0.000 0.227 200 R C 1.894 178.193 176.300 -0.001 0.000 1.103 200 R CA 1.097 57.197 56.100 0.000 0.000 0.983 200 R CB -0.458 29.837 30.300 -0.009 0.000 0.874 200 R HN 0.443 nan 8.270 nan 0.000 0.451 201 G N 1.544 110.337 108.800 -0.011 0.000 2.459 201 G HA2 -0.223 3.738 3.960 0.003 0.000 0.217 201 G HA3 -0.223 3.738 3.960 0.003 0.000 0.217 201 G C 1.493 176.412 174.900 0.031 0.000 1.183 201 G CA 1.072 46.158 45.100 -0.022 0.000 0.776 201 G HN 0.165 nan 8.290 nan 0.000 0.552 202 V N 0.802 120.747 119.914 0.052 0.000 2.343 202 V HA -0.155 3.966 4.120 0.003 0.000 0.247 202 V C 2.965 179.138 176.094 0.131 0.000 1.051 202 V CA 1.837 64.212 62.300 0.124 0.000 1.036 202 V CB -0.434 31.445 31.823 0.093 0.000 0.654 202 V HN 0.276 nan 8.190 nan 0.000 0.451 203 R N -0.229 120.314 120.500 0.072 0.000 2.115 203 R HA -0.091 4.251 4.340 0.003 0.000 0.230 203 R C 2.467 178.794 176.300 0.044 0.000 1.111 203 R CA 1.031 57.162 56.100 0.051 0.000 0.976 203 R CB -0.468 29.852 30.300 0.034 0.000 0.870 203 R HN 0.448 nan 8.270 nan 0.000 0.445 204 R N 0.378 120.905 120.500 0.045 0.000 2.090 204 R HA -0.157 4.184 4.340 0.003 0.000 0.228 204 R C 1.963 178.296 176.300 0.055 0.000 1.110 204 R CA 1.184 57.298 56.100 0.023 0.000 0.973 204 R CB -0.592 29.704 30.300 -0.006 0.000 0.869 204 R HN 0.146 nan 8.270 nan 0.000 0.440 205 Y N 1.873 122.141 120.300 -0.054 0.000 2.081 205 Y HA -0.226 4.325 4.550 0.002 0.000 0.280 205 Y C 2.161 178.056 175.900 -0.009 0.000 1.163 205 Y CA 1.832 59.918 58.100 -0.024 0.000 1.135 205 Y CB -0.698 37.766 38.460 0.006 0.000 0.970 205 Y HN 0.037 nan 8.280 nan 0.000 0.498 206 L N -0.365 120.803 121.223 -0.093 0.000 2.093 206 L HA -0.208 4.134 4.340 0.003 0.000 0.208 206 L C 2.148 178.938 176.870 -0.133 0.000 1.085 206 L CA 1.505 56.213 54.840 -0.220 0.000 0.755 206 L CB -0.569 41.439 42.059 -0.085 0.000 0.904 206 L HN 0.129 nan 8.230 nan 0.000 0.435 207 D N -0.534 119.839 120.400 -0.045 0.000 2.117 207 D HA -0.139 4.502 4.640 0.003 0.000 0.197 207 D C 2.401 178.690 176.300 -0.018 0.000 0.987 207 D CA 1.353 55.341 54.000 -0.020 0.000 0.829 207 D CB -0.057 40.739 40.800 -0.006 0.000 0.961 207 D HN 0.125 nan 8.370 nan 0.000 0.460 208 S N 0.444 116.127 115.700 -0.027 0.000 2.368 208 S HA -0.147 4.324 4.470 0.003 0.000 0.225 208 S C 2.105 176.801 174.600 0.161 0.000 1.030 208 S CA 1.096 59.292 58.200 -0.006 0.000 0.999 208 S CB -0.291 62.774 63.200 -0.226 0.000 0.844 208 S HN 0.371 nan 8.310 nan 0.000 0.459 209 A N 2.321 125.189 122.820 0.080 0.000 1.902 209 A HA -0.070 4.251 4.320 0.003 0.000 0.217 209 A C 2.102 179.672 177.584 -0.023 0.000 1.181 209 A CA 1.440 53.390 52.037 -0.145 0.000 0.623 209 A CB -0.619 17.870 19.000 -0.851 0.000 0.818 209 A HN 0.411 nan 8.150 nan 0.000 0.443 210 M N -0.492 119.106 119.600 -0.003 0.000 2.346 210 M HA -0.174 4.307 4.480 0.003 0.000 0.263 210 M C 1.543 177.902 176.300 0.100 0.000 1.064 210 M CA 1.269 56.635 55.300 0.109 0.000 1.083 210 M CB -0.986 31.649 32.600 0.059 0.000 1.399 210 M HN 0.555 nan 8.290 nan 0.000 0.435 211 Q N -0.259 119.595 119.800 0.090 0.000 2.282 211 Q HA 0.095 4.437 4.340 0.003 0.000 0.206 211 Q C -0.203 175.860 176.000 0.104 0.000 0.878 211 Q CA 0.005 55.858 55.803 0.082 0.000 0.944 211 Q CB 0.694 29.468 28.738 0.061 0.000 1.100 211 Q HN 0.337 nan 8.270 nan 0.000 0.509 212 E N 1.138 121.419 120.200 0.135 0.000 2.146 212 E HA 0.095 4.446 4.350 0.003 0.000 0.282 212 E C 0.418 177.068 176.600 0.083 0.000 0.989 212 E CA -0.263 56.207 56.400 0.118 0.000 0.799 212 E CB 1.341 31.104 29.700 0.106 0.000 1.088 212 E HN -0.072 nan 8.360 nan 0.000 0.397 213 K N 2.535 122.964 120.400 0.049 0.000 2.044 213 K HA -0.193 4.128 4.320 0.003 0.000 0.210 213 K C 1.461 178.066 176.600 0.008 0.000 1.049 213 K CA 1.469 57.771 56.287 0.025 0.000 0.927 213 K CB 0.044 32.541 32.500 -0.004 0.000 0.713 213 K HN 0.399 nan 8.250 nan 0.000 0.443 214 E N -0.288 119.902 120.200 -0.017 0.000 2.153 214 E HA -0.135 4.217 4.350 0.003 0.000 0.194 214 E C 1.755 178.293 176.600 -0.102 0.000 0.988 214 E CA 0.841 57.196 56.400 -0.076 0.000 0.811 214 E CB -0.281 29.371 29.700 -0.080 0.000 0.746 214 E HN 0.287 nan 8.360 nan 0.000 0.466 215 F N 1.208 121.056 119.950 -0.170 0.000 2.118 215 F HA -0.022 4.506 4.527 0.002 0.000 0.293 215 F C 2.135 177.825 175.800 -0.182 0.000 1.102 215 F CA 1.198 59.079 58.000 -0.199 0.000 1.247 215 F CB -0.050 38.822 39.000 -0.212 0.000 1.017 215 F HN -0.209 nan 8.300 nan 0.000 0.475 216 K N -0.363 119.999 120.400 -0.064 0.000 2.044 216 K HA -0.305 4.016 4.320 0.003 0.000 0.210 216 K C 2.122 178.596 176.600 -0.210 0.000 1.049 216 K CA 2.148 58.356 56.287 -0.132 0.000 0.927 216 K CB -1.104 31.407 32.500 0.019 0.000 0.713 216 K HN 0.438 nan 8.250 nan 0.000 0.443 217 Y N 0.660 120.799 120.300 -0.267 0.000 2.352 217 Y HA -0.110 4.441 4.550 0.003 0.000 0.292 217 Y C 1.690 177.377 175.900 -0.354 0.000 1.136 217 Y CA 1.790 59.742 58.100 -0.247 0.000 1.227 217 Y CB -0.158 38.190 38.460 -0.186 0.000 0.991 217 Y HN 0.305 nan 8.280 nan 0.000 0.545 218 T N -3.686 110.522 114.554 -0.577 0.000 3.069 218 T HA 0.106 4.458 4.350 0.003 0.000 0.252 218 T C 0.487 174.915 174.700 -0.454 0.000 1.053 218 T CA -0.108 61.590 62.100 -0.669 0.000 0.964 218 T CB -1.251 67.133 68.868 -0.808 0.000 1.005 218 T HN 0.210 nan 8.240 nan 0.000 0.532 219 C N 4.068 123.030 119.300 -0.562 0.000 2.482 219 C HA 0.536 4.998 4.460 0.003 0.000 0.378 219 C C -2.145 172.681 174.990 -0.274 0.000 1.284 219 C CA -2.081 56.613 59.018 -0.540 0.000 1.826 219 C CB -0.070 27.196 27.740 -0.789 0.000 2.473 219 C HN 0.383 nan 8.230 nan 0.000 0.562 220 P HA 0.167 nan 4.420 nan 0.000 0.269 220 P C -0.648 176.675 177.300 0.037 0.000 1.215 220 P CA 0.159 63.276 63.100 0.028 0.000 0.780 220 P CB 0.302 32.084 31.700 0.135 0.000 0.898 221 H N -0.160 118.938 119.070 0.046 0.000 2.871 221 H HA 0.050 4.607 4.556 0.003 0.000 0.355 221 H C 1.532 176.908 175.328 0.081 0.000 1.092 221 H CA 0.969 57.050 56.048 0.055 0.000 1.420 221 H CB 0.314 30.097 29.762 0.034 0.000 1.400 221 H HN 0.334 nan 8.280 nan 0.000 0.604 222 S N 2.203 118.015 115.700 0.186 0.000 2.387 222 S HA -0.269 4.202 4.470 0.003 0.000 0.230 222 S C 2.306 176.946 174.600 0.065 0.000 1.035 222 S CA 1.191 59.456 58.200 0.108 0.000 1.014 222 S CB -0.253 62.989 63.200 0.069 0.000 0.836 222 S HN 0.787 nan 8.310 nan 0.000 0.466 223 A N 1.660 124.527 122.820 0.079 0.000 1.933 223 A HA -0.138 4.183 4.320 0.003 0.000 0.218 223 A C 2.081 179.696 177.584 0.052 0.000 1.175 223 A CA 1.242 53.296 52.037 0.028 0.000 0.628 223 A CB -0.361 18.650 19.000 0.019 0.000 0.814 223 A HN 0.371 nan 8.150 nan 0.000 0.444 224 E N 0.072 120.334 120.200 0.103 0.000 2.072 224 E HA -0.145 4.207 4.350 0.003 0.000 0.191 224 E C 2.009 178.668 176.600 0.099 0.000 0.985 224 E CA 1.119 57.588 56.400 0.116 0.000 0.801 224 E CB -0.446 29.354 29.700 0.167 0.000 0.750 224 E HN 0.741 nan 8.360 nan 0.000 0.452 225 I N 1.041 121.680 120.570 0.116 0.000 2.179 225 I HA -0.272 3.899 4.170 0.003 0.000 0.242 225 I C 2.511 178.680 176.117 0.087 0.000 1.088 225 I CA 0.972 62.313 61.300 0.069 0.000 1.357 225 I CB -0.302 37.778 38.000 0.134 0.000 1.051 225 I HN 0.040 nan 8.210 nan 0.000 0.409 226 L N 0.449 121.728 121.223 0.093 0.000 2.131 226 L HA -0.181 4.161 4.340 0.003 0.000 0.210 226 L C 2.783 179.801 176.870 0.247 0.000 1.092 226 L CA 1.112 56.059 54.840 0.178 0.000 0.759 226 L CB -0.698 41.271 42.059 -0.151 0.000 0.903 226 L HN 0.256 nan 8.230 nan 0.000 0.435 227 A N 0.045 122.930 122.820 0.110 0.000 1.969 227 A HA -0.078 4.243 4.320 0.003 0.000 0.218 227 A C 2.530 180.131 177.584 0.028 0.000 1.169 227 A CA 1.405 53.490 52.037 0.081 0.000 0.635 227 A CB -0.481 18.547 19.000 0.047 0.000 0.810 227 A HN 0.380 nan 8.150 nan 0.000 0.445 228 A N -1.653 121.143 122.820 -0.040 0.000 1.972 228 A HA -0.040 4.282 4.320 0.003 0.000 0.219 228 A C 1.685 179.065 177.584 -0.340 0.000 1.169 228 A CA 1.275 53.179 52.037 -0.222 0.000 0.635 228 A CB -0.594 18.070 19.000 -0.560 0.000 0.810 228 A HN 0.586 nan 8.150 nan 0.000 0.446 229 Y N -1.072 119.165 120.300 -0.106 0.000 2.524 229 Y HA 0.411 4.962 4.550 0.001 0.000 0.266 229 Y C 0.794 176.472 175.900 -0.370 0.000 1.180 229 Y CA 0.161 58.133 58.100 -0.213 0.000 1.244 229 Y CB 0.204 38.548 38.460 -0.194 0.000 1.125 229 Y HN 0.252 nan 8.280 nan 0.000 0.524 230 R N 0.000 120.448 120.500 -0.087 0.000 2.786 230 R HA 0.000 4.342 4.340 0.003 0.000 0.208 230 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 230 R CB 0.000 30.204 30.300 -0.160 0.000 0.687 230 R HN 0.000 nan 8.270 nan 0.000 0.535