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 1rbm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EDVDAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 R N 0.756 121.273 120.500 0.029 0.000 2.254 2 R HA 0.593 4.933 4.340 -0.000 0.000 0.318 2 R C -0.840 175.469 176.300 0.016 0.000 1.031 2 R CA -0.490 55.628 56.100 0.029 0.000 0.905 2 R CB 1.559 31.895 30.300 0.059 0.000 1.050 2 R HN 0.401 nan 8.270 nan 0.000 0.456 3 V N 2.123 122.022 119.914 -0.026 0.000 2.540 3 V HA 0.573 4.693 4.120 -0.000 0.000 0.302 3 V C -0.124 175.902 176.094 -0.114 0.000 1.035 3 V CA -0.909 61.349 62.300 -0.070 0.000 0.873 3 V CB 1.796 33.561 31.823 -0.096 0.000 0.992 3 V HN 0.920 nan 8.190 nan 0.000 0.428 4 A N 4.269 126.994 122.820 -0.158 0.000 2.312 4 A HA 0.870 5.190 4.320 -0.000 0.000 0.326 4 A C -0.741 176.714 177.584 -0.215 0.000 1.172 4 A CA -0.524 51.386 52.037 -0.211 0.000 0.821 4 A CB 1.385 20.228 19.000 -0.262 0.000 1.166 4 A HN 0.710 nan 8.150 nan 0.000 0.493 5 V N 3.482 123.273 119.914 -0.205 0.000 2.487 5 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 5 V C -0.274 175.707 176.094 -0.189 0.000 1.028 5 V CA -0.336 61.857 62.300 -0.177 0.000 0.860 5 V CB 1.217 32.953 31.823 -0.146 0.000 0.991 5 V HN 0.759 nan 8.190 nan 0.000 0.427 6 L N 6.387 127.471 121.223 -0.233 0.000 2.325 6 L HA 0.750 5.090 4.340 -0.000 0.000 0.279 6 L C -0.231 176.632 176.870 -0.012 0.000 1.054 6 L CA -0.508 54.146 54.840 -0.310 0.000 0.804 6 L CB 1.467 42.960 42.059 -0.943 0.000 1.200 6 L HN 0.692 nan 8.230 nan 0.000 0.436 7 I N -1.416 119.268 120.570 0.191 0.000 3.191 7 I HA 0.562 4.732 4.170 -0.000 0.000 0.313 7 I C -0.226 176.095 176.117 0.341 0.000 1.193 7 I CA -0.565 60.892 61.300 0.261 0.000 0.968 7 I CB 2.502 40.575 38.000 0.121 0.000 1.262 7 I HN 0.441 nan 8.210 nan 0.000 0.456 8 S N 0.820 116.632 115.700 0.188 0.000 2.911 8 S HA 0.590 5.060 4.470 -0.000 0.000 0.261 8 S C 0.192 174.827 174.600 0.058 0.000 1.021 8 S CA 0.068 58.324 58.200 0.093 0.000 1.222 8 S CB 1.033 64.210 63.200 -0.037 0.000 1.171 8 S HN 1.120 nan 8.310 nan 0.000 0.669 9 G N 1.210 110.050 108.800 0.067 0.000 3.008 9 G HA2 0.303 4.263 3.960 -0.000 0.000 0.148 9 G HA3 0.303 4.263 3.960 -0.000 0.000 0.148 9 G C 0.501 175.430 174.900 0.048 0.000 1.184 9 G CA 0.339 45.468 45.100 0.048 0.000 1.087 9 G HN -0.000 nan 8.290 nan 0.000 0.602 10 T N 0.568 115.149 114.554 0.046 0.000 2.665 10 T HA 0.158 4.508 4.350 -0.000 0.000 0.268 10 T C 1.909 176.633 174.700 0.041 0.000 1.035 10 T CA 2.828 64.953 62.100 0.042 0.000 1.151 10 T CB -0.688 68.208 68.868 0.048 0.000 0.862 10 T HN 2.156 nan 8.240 nan 0.000 0.438 11 G N 0.646 109.478 108.800 0.054 0.000 2.132 11 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.228 11 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.228 11 G C 1.156 176.070 174.900 0.023 0.000 1.000 11 G CA 1.168 46.292 45.100 0.041 0.000 0.693 11 G HN 0.771 nan 8.290 nan 0.000 0.515 12 S N -0.094 115.641 115.700 0.058 0.000 2.382 12 S HA -0.148 4.321 4.470 -0.000 0.000 0.228 12 S C 1.993 176.523 174.600 -0.116 0.000 1.027 12 S CA 1.618 59.833 58.200 0.025 0.000 0.991 12 S CB -0.255 63.064 63.200 0.198 0.000 0.823 12 S HN 0.484 nan 8.310 nan 0.000 0.469 13 N N 1.706 120.463 118.700 0.094 0.000 2.084 13 N HA -0.000 4.739 4.740 -0.000 0.000 0.190 13 N C 1.849 177.352 175.510 -0.011 0.000 1.030 13 N CA 1.268 54.392 53.050 0.122 0.000 0.849 13 N CB -0.634 38.047 38.487 0.323 0.000 1.012 13 N HN 0.383 nan 8.380 nan 0.000 0.423 14 L N 1.413 122.630 121.223 -0.010 0.000 2.021 14 L HA -0.298 4.041 4.340 -0.000 0.000 0.215 14 L C 2.467 179.270 176.870 -0.112 0.000 1.074 14 L CA 1.806 56.605 54.840 -0.068 0.000 0.760 14 L CB -0.320 41.715 42.059 -0.040 0.000 0.889 14 L HN 0.184 nan 8.230 nan 0.000 0.433 15 Q N -0.273 119.454 119.800 -0.122 0.000 2.050 15 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 15 Q C 2.082 177.982 176.000 -0.167 0.000 0.980 15 Q CA 2.325 58.047 55.803 -0.136 0.000 0.840 15 Q CB -0.308 28.349 28.738 -0.135 0.000 0.898 15 Q HN 0.593 nan 8.270 nan 0.000 0.424 16 A N -0.134 122.538 122.820 -0.248 0.000 1.933 16 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 16 A C 2.064 179.565 177.584 -0.137 0.000 1.175 16 A CA 1.350 53.267 52.037 -0.201 0.000 0.628 16 A CB -0.691 18.166 19.000 -0.239 0.000 0.814 16 A HN 0.451 nan 8.150 nan 0.000 0.444 17 L N -0.729 120.393 121.223 -0.169 0.000 2.056 17 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 17 L C 2.454 179.236 176.870 -0.147 0.000 1.078 17 L CA 1.089 55.809 54.840 -0.199 0.000 0.749 17 L CB -0.523 41.354 42.059 -0.303 0.000 0.901 17 L HN 0.367 nan 8.230 nan 0.000 0.433 18 I N 0.026 120.520 120.570 -0.127 0.000 2.099 18 I HA -0.319 3.851 4.170 -0.000 0.000 0.239 18 I C 2.195 178.265 176.117 -0.078 0.000 1.066 18 I CA 1.417 62.659 61.300 -0.096 0.000 1.324 18 I CB -0.472 37.478 38.000 -0.084 0.000 1.037 18 I HN 0.270 nan 8.210 nan 0.000 0.401 19 D N 0.257 120.611 120.400 -0.075 0.000 2.116 19 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 19 D C 2.270 178.540 176.300 -0.049 0.000 0.998 19 D CA 1.680 55.647 54.000 -0.056 0.000 0.836 19 D CB -0.494 40.273 40.800 -0.054 0.000 0.951 19 D HN 0.180 nan 8.370 nan 0.000 0.449 20 S N -0.219 115.446 115.700 -0.058 0.000 2.356 20 S HA -0.146 4.323 4.470 -0.000 0.000 0.223 20 S C 1.993 176.562 174.600 -0.052 0.000 1.032 20 S CA 2.177 60.347 58.200 -0.049 0.000 1.005 20 S CB -0.514 62.652 63.200 -0.056 0.000 0.867 20 S HN 0.477 nan 8.310 nan 0.000 0.449 21 T N -0.777 113.736 114.554 -0.068 0.000 3.025 21 T HA 0.062 4.412 4.350 -0.000 0.000 0.270 21 T C 1.515 176.189 174.700 -0.043 0.000 1.126 21 T CA 0.736 62.800 62.100 -0.061 0.000 1.105 21 T CB -0.302 68.520 68.868 -0.076 0.000 0.884 21 T HN 0.361 nan 8.240 nan 0.000 0.522 22 R N 0.256 120.732 120.500 -0.040 0.000 2.397 22 R HA 0.238 4.578 4.340 -0.000 0.000 0.241 22 R C 0.254 176.541 176.300 -0.022 0.000 0.914 22 R CA -0.237 55.846 56.100 -0.029 0.000 1.071 22 R CB 0.381 30.663 30.300 -0.030 0.000 1.116 22 R HN 0.376 nan 8.270 nan 0.000 0.524 23 E N 1.979 122.166 120.200 -0.021 0.000 2.408 23 E HA 0.087 4.437 4.350 -0.000 0.000 0.259 23 E C -2.157 174.437 176.600 -0.011 0.000 1.110 23 E CA -1.717 54.674 56.400 -0.014 0.000 0.929 23 E CB 0.259 29.952 29.700 -0.012 0.000 0.971 23 E HN 0.014 nan 8.360 nan 0.000 0.438 24 P HA 0.105 nan 4.420 nan 0.000 0.275 24 P C -0.405 176.893 177.300 -0.003 0.000 1.228 24 P CA -0.141 62.957 63.100 -0.004 0.000 0.786 24 P CB 0.451 32.150 31.700 -0.002 0.000 0.927 25 N N -2.052 116.646 118.700 -0.003 0.000 2.829 25 N HA -0.145 4.595 4.740 -0.000 0.000 0.250 25 N C -0.086 175.421 175.510 -0.006 0.000 1.090 25 N CA 0.841 53.889 53.050 -0.002 0.000 0.781 25 N CB -2.263 36.225 38.487 0.002 0.000 1.124 25 N HN 0.481 nan 8.380 nan 0.000 0.559 26 S N -0.526 115.168 115.700 -0.011 0.000 2.549 26 S HA 0.329 4.799 4.470 -0.000 0.000 0.279 26 S C 1.206 175.796 174.600 -0.016 0.000 1.321 26 S CA -0.038 58.152 58.200 -0.017 0.000 1.054 26 S CB 0.608 63.794 63.200 -0.024 0.000 0.899 26 S HN 0.251 nan 8.310 nan 0.000 0.497 27 S N 3.129 118.818 115.700 -0.019 0.000 2.575 27 S HA 0.404 4.874 4.470 -0.000 0.000 0.215 27 S C 0.295 174.883 174.600 -0.020 0.000 0.966 27 S CA 0.082 58.272 58.200 -0.017 0.000 0.911 27 S CB 0.134 63.324 63.200 -0.017 0.000 0.780 27 S HN 0.831 nan 8.310 nan 0.000 0.514 28 A N 1.852 124.654 122.820 -0.030 0.000 2.454 28 A HA 0.738 5.058 4.320 -0.000 0.000 0.302 28 A C -0.901 176.659 177.584 -0.039 0.000 1.079 28 A CA -0.905 51.110 52.037 -0.036 0.000 0.731 28 A CB 1.278 20.244 19.000 -0.056 0.000 1.299 28 A HN 0.308 nan 8.150 nan 0.000 0.413 29 Q N 1.276 121.055 119.800 -0.036 0.000 2.347 29 Q HA 0.710 5.050 4.340 -0.000 0.000 0.271 29 Q C -1.610 174.361 176.000 -0.049 0.000 1.064 29 Q CA -0.617 55.164 55.803 -0.037 0.000 0.800 29 Q CB 1.664 30.392 28.738 -0.017 0.000 1.304 29 Q HN 0.595 nan 8.270 nan 0.000 0.438 30 I N 3.004 123.535 120.570 -0.066 0.000 2.337 30 I HA 0.118 4.287 4.170 -0.000 0.000 0.291 30 I C -0.036 176.035 176.117 -0.078 0.000 1.046 30 I CA -0.253 60.995 61.300 -0.088 0.000 1.324 30 I CB 0.784 38.718 38.000 -0.110 0.000 1.409 30 I HN 0.759 nan 8.210 nan 0.000 0.494 31 D N 5.290 125.639 120.400 -0.086 0.000 2.423 31 D HA 0.243 4.882 4.640 -0.000 0.000 0.212 31 D C 0.016 176.166 176.300 -0.250 0.000 1.060 31 D CA 0.685 54.643 54.000 -0.069 0.000 0.872 31 D CB 1.435 42.265 40.800 0.049 0.000 1.012 31 D HN 0.311 nan 8.370 nan 0.000 0.503 32 I N 0.493 120.869 120.570 -0.324 0.000 2.752 32 I HA 0.237 4.407 4.170 -0.000 0.000 0.295 32 I C -1.797 174.135 176.117 -0.308 0.000 1.219 32 I CA -0.829 60.175 61.300 -0.494 0.000 1.030 32 I CB 2.515 39.993 38.000 -0.871 0.000 1.259 32 I HN -0.389 nan 8.210 nan 0.000 0.423 33 V N 7.740 127.498 119.914 -0.261 0.000 2.531 33 V HA 0.556 4.676 4.120 -0.000 0.000 0.301 33 V C -0.416 175.588 176.094 -0.151 0.000 1.034 33 V CA -0.437 61.758 62.300 -0.176 0.000 0.865 33 V CB 1.684 33.435 31.823 -0.120 0.000 0.995 33 V HN 0.486 nan 8.190 nan 0.000 0.424 34 I N 3.479 123.968 120.570 -0.136 0.000 2.406 34 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 34 I C 0.010 176.129 176.117 0.003 0.000 0.999 34 I CA -0.180 61.068 61.300 -0.088 0.000 1.124 34 I CB 2.097 40.007 38.000 -0.150 0.000 1.289 34 I HN 0.586 nan 8.210 nan 0.000 0.441 35 S N 3.241 118.988 115.700 0.079 0.000 2.537 35 S HA 0.302 4.771 4.470 -0.000 0.000 0.301 35 S C 0.636 175.395 174.600 0.265 0.000 1.092 35 S CA -0.750 57.555 58.200 0.175 0.000 1.048 35 S CB 0.986 64.257 63.200 0.120 0.000 1.053 35 S HN 0.781 nan 8.310 nan 0.000 0.501 36 N N 2.792 121.713 118.700 0.369 0.000 2.412 36 N HA 0.136 4.876 4.740 -0.000 0.000 0.184 36 N C -0.184 175.469 175.510 0.237 0.000 1.101 36 N CA 0.072 53.352 53.050 0.384 0.000 0.881 36 N CB 0.192 38.911 38.487 0.386 0.000 0.969 36 N HN 0.272 nan 8.380 nan 0.000 0.459 37 K N 0.468 120.966 120.400 0.164 0.000 2.378 37 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 37 K C -0.985 175.662 176.600 0.078 0.000 0.931 37 K CA -0.917 55.430 56.287 0.101 0.000 0.794 37 K CB 2.325 34.870 32.500 0.075 0.000 1.181 37 K HN 0.114 nan 8.250 nan 0.000 0.425 38 A N 1.186 124.039 122.820 0.054 0.000 2.425 38 A HA 0.471 4.791 4.320 -0.000 0.000 0.242 38 A C 0.791 178.395 177.584 0.032 0.000 1.077 38 A CA 0.800 52.862 52.037 0.041 0.000 0.781 38 A CB -0.116 18.901 19.000 0.028 0.000 1.020 38 A HN 1.133 nan 8.150 nan 0.000 0.494 39 A N -0.393 122.444 122.820 0.028 0.000 2.905 39 A HA -0.030 4.290 4.320 -0.000 0.000 0.260 39 A C 0.606 178.203 177.584 0.022 0.000 1.398 39 A CA 0.909 52.959 52.037 0.021 0.000 0.840 39 A CB -2.857 16.152 19.000 0.015 0.000 1.059 39 A HN 2.420 nan 8.150 nan 0.000 0.647 40 V N -3.815 116.116 119.914 0.028 0.000 2.644 40 V HA 0.834 4.954 4.120 -0.000 0.000 0.295 40 V C 1.459 177.568 176.094 0.024 0.000 1.053 40 V CA 0.148 62.466 62.300 0.029 0.000 0.987 40 V CB 1.146 32.993 31.823 0.040 0.000 1.006 40 V HN 1.634 nan 8.190 nan 0.000 0.472 41 A N 3.278 126.110 122.820 0.021 0.000 2.019 41 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 41 A C 2.132 179.724 177.584 0.013 0.000 1.164 41 A CA 1.863 53.910 52.037 0.016 0.000 0.644 41 A CB -1.245 17.765 19.000 0.016 0.000 0.805 41 A HN 1.524 nan 8.150 nan 0.000 0.449 42 G N -0.071 108.741 108.800 0.020 0.000 2.450 42 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.220 42 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.220 42 G C 1.493 176.396 174.900 0.004 0.000 1.130 42 G CA 1.099 46.207 45.100 0.015 0.000 0.760 42 G HN 0.471 nan 8.290 nan 0.000 0.557 43 L N 0.289 121.518 121.223 0.010 0.000 2.056 43 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 43 L C 2.502 179.370 176.870 -0.004 0.000 1.078 43 L CA 1.031 55.873 54.840 0.002 0.000 0.749 43 L CB -0.318 41.748 42.059 0.012 0.000 0.901 43 L HN 0.083 nan 8.230 nan 0.000 0.433 44 D N 0.418 120.818 120.400 -0.000 0.000 2.117 44 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 44 D C 2.149 178.443 176.300 -0.010 0.000 0.987 44 D CA 1.235 55.233 54.000 -0.003 0.000 0.829 44 D CB -0.050 40.751 40.800 0.001 0.000 0.961 44 D HN 0.307 nan 8.370 nan 0.000 0.460 45 K N 0.787 121.180 120.400 -0.012 0.000 2.057 45 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 45 K C 2.208 178.791 176.600 -0.030 0.000 1.049 45 K CA 1.113 57.387 56.287 -0.021 0.000 0.931 45 K CB -0.076 32.410 32.500 -0.024 0.000 0.714 45 K HN 0.016 nan 8.250 nan 0.000 0.440 46 A N 1.795 124.596 122.820 -0.032 0.000 1.858 46 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 46 A C 1.970 179.533 177.584 -0.036 0.000 1.190 46 A CA 1.652 53.663 52.037 -0.044 0.000 0.617 46 A CB -0.501 18.468 19.000 -0.053 0.000 0.827 46 A HN 0.293 nan 8.150 nan 0.000 0.443 47 E N -0.649 119.536 120.200 -0.025 0.000 2.110 47 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 47 E C 2.251 178.843 176.600 -0.014 0.000 0.988 47 E CA 1.168 57.558 56.400 -0.017 0.000 0.804 47 E CB -0.155 29.540 29.700 -0.009 0.000 0.745 47 E HN 0.519 nan 8.360 nan 0.000 0.458 48 R N 0.032 120.523 120.500 -0.015 0.000 2.189 48 R HA -0.009 4.331 4.340 -0.000 0.000 0.223 48 R C 1.886 178.176 176.300 -0.017 0.000 1.092 48 R CA 0.872 56.964 56.100 -0.013 0.000 0.989 48 R CB 0.039 30.331 30.300 -0.013 0.000 0.876 48 R HN 0.057 nan 8.270 nan 0.000 0.457 49 A N -0.118 122.688 122.820 -0.023 0.000 2.275 49 A HA 0.258 4.578 4.320 -0.000 0.000 0.212 49 A C 1.306 178.876 177.584 -0.023 0.000 1.201 49 A CA 0.599 52.620 52.037 -0.027 0.000 0.843 49 A CB 0.119 19.096 19.000 -0.038 0.000 0.873 49 A HN 0.372 nan 8.150 nan 0.000 0.492 50 G N -0.652 108.137 108.800 -0.018 0.000 2.137 50 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.237 50 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.237 50 G C -0.051 174.840 174.900 -0.014 0.000 1.002 50 G CA 0.278 45.372 45.100 -0.011 0.000 0.702 50 G HN 0.465 nan 8.290 nan 0.000 0.515 51 I N 1.325 121.878 120.570 -0.030 0.000 2.354 51 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 51 I C -1.856 174.225 176.117 -0.060 0.000 0.989 51 I CA -2.611 58.659 61.300 -0.050 0.000 1.188 51 I CB 1.777 39.734 38.000 -0.072 0.000 1.342 51 I HN -0.141 nan 8.210 nan 0.000 0.457 52 P HA 0.122 nan 4.420 nan 0.000 0.269 52 P C -0.582 176.633 177.300 -0.142 0.000 1.215 52 P CA -0.103 62.951 63.100 -0.076 0.000 0.780 52 P CB 0.546 32.212 31.700 -0.057 0.000 0.898 53 T N -0.397 114.103 114.554 -0.091 0.000 2.903 53 T HA 0.741 5.090 4.350 -0.000 0.000 0.299 53 T C -0.686 173.985 174.700 -0.050 0.000 1.093 53 T CA -1.041 61.007 62.100 -0.086 0.000 1.002 53 T CB 1.667 70.509 68.868 -0.043 0.000 1.127 53 T HN 0.187 nan 8.240 nan 0.000 0.488 54 R N 0.928 121.402 120.500 -0.042 0.000 2.725 54 R HA 0.644 4.984 4.340 -0.000 0.000 0.277 54 R C -1.506 174.817 176.300 0.038 0.000 0.987 54 R CA -0.812 55.293 56.100 0.009 0.000 0.901 54 R CB 2.461 32.770 30.300 0.014 0.000 1.207 54 R HN 0.616 nan 8.270 nan 0.000 0.463 55 V N 4.181 124.136 119.914 0.069 0.000 2.347 55 V HA 0.476 4.596 4.120 -0.000 0.000 0.280 55 V C 0.239 176.422 176.094 0.149 0.000 1.021 55 V CA -0.520 61.843 62.300 0.105 0.000 0.847 55 V CB 1.400 33.275 31.823 0.087 0.000 0.990 55 V HN 0.553 nan 8.190 nan 0.000 0.444 56 I N 4.594 125.296 120.570 0.220 0.000 2.464 56 I HA 0.309 4.479 4.170 -0.000 0.000 0.277 56 I C 0.016 176.418 176.117 0.474 0.000 1.040 56 I CA -0.417 61.078 61.300 0.327 0.000 1.153 56 I CB 1.260 39.404 38.000 0.240 0.000 1.274 56 I HN 0.511 nan 8.210 nan 0.000 0.469 57 N N 5.734 124.646 118.700 0.355 0.000 2.405 57 N HA -0.026 4.714 4.740 -0.000 0.000 0.260 57 N C 1.488 177.126 175.510 0.212 0.000 1.152 57 N CA 0.113 53.284 53.050 0.201 0.000 0.948 57 N CB 0.527 39.047 38.487 0.054 0.000 1.111 57 N HN 0.515 nan 8.380 nan 0.000 0.485 58 H N 3.462 122.486 119.070 -0.077 0.000 2.457 58 H HA -0.083 4.472 4.556 -0.001 0.000 0.297 58 H C 0.346 175.608 175.328 -0.109 0.000 1.092 58 H CA 1.231 56.987 56.048 -0.487 0.000 1.309 58 H CB 0.238 29.292 29.762 -1.179 0.000 1.382 58 H HN 0.487 nan 8.280 nan 0.000 0.535 59 K N 0.837 120.881 120.400 -0.592 0.000 2.442 59 K HA 0.070 4.390 4.320 -0.000 0.000 0.198 59 K C 1.679 178.180 176.600 -0.164 0.000 1.042 59 K CA 0.566 56.637 56.287 -0.360 0.000 0.958 59 K CB 0.180 32.449 32.500 -0.386 0.000 0.766 59 K HN 0.323 nan 8.250 nan 0.000 0.474 60 L N 0.354 121.486 121.223 -0.151 0.000 2.653 60 L HA 0.151 4.491 4.340 -0.000 0.000 0.232 60 L C -0.346 176.218 176.870 -0.510 0.000 1.169 60 L CA -0.214 54.446 54.840 -0.300 0.000 0.951 60 L CB -0.255 41.589 42.059 -0.360 0.000 1.181 60 L HN 0.028 nan 8.230 nan 0.000 0.460 61 Y N -0.721 119.594 120.300 0.025 0.000 2.446 61 Y HA 0.286 4.836 4.550 -0.001 0.000 0.345 61 Y C 1.177 177.108 175.900 0.051 0.000 0.984 61 Y CA -1.021 57.124 58.100 0.075 0.000 1.058 61 Y CB 1.494 40.056 38.460 0.171 0.000 1.220 61 Y HN -0.156 nan 8.280 nan 0.000 0.455 62 K N 1.184 121.698 120.400 0.192 0.000 2.097 62 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 62 K C -0.261 176.414 176.600 0.125 0.000 1.050 62 K CA 1.428 57.786 56.287 0.118 0.000 0.938 62 K CB -0.155 32.403 32.500 0.097 0.000 0.718 62 K HN 0.764 nan 8.250 nan 0.000 0.442 63 N N -1.776 117.026 118.700 0.170 0.000 3.039 63 N HA 0.176 4.916 4.740 -0.000 0.000 0.257 63 N C -0.067 175.548 175.510 0.174 0.000 1.497 63 N CA -0.943 52.191 53.050 0.140 0.000 0.861 63 N CB 0.685 39.237 38.487 0.108 0.000 1.479 63 N HN -0.296 nan 8.380 nan 0.000 0.547 64 R N -0.501 120.084 120.500 0.143 0.000 2.092 64 R HA 0.014 4.354 4.340 -0.000 0.000 0.231 64 R C 1.299 177.691 176.300 0.152 0.000 1.119 64 R CA 1.137 57.341 56.100 0.173 0.000 0.970 64 R CB -0.681 29.696 30.300 0.129 0.000 0.864 64 R HN 0.349 nan 8.270 nan 0.000 0.440 65 V N 1.726 121.711 119.914 0.119 0.000 2.332 65 V HA -0.250 3.869 4.120 -0.000 0.000 0.248 65 V C 2.126 178.263 176.094 0.071 0.000 1.055 65 V CA 1.876 64.235 62.300 0.099 0.000 1.038 65 V CB -0.380 31.501 31.823 0.096 0.000 0.651 65 V HN 0.358 nan 8.190 nan 0.000 0.450 66 E N -0.930 119.326 120.200 0.093 0.000 2.107 66 E HA -0.191 4.158 4.350 -0.000 0.000 0.191 66 E C 2.042 178.548 176.600 -0.157 0.000 0.982 66 E CA 1.306 57.753 56.400 0.077 0.000 0.809 66 E CB -0.192 29.643 29.700 0.226 0.000 0.756 66 E HN 0.635 nan 8.360 nan 0.000 0.459 67 F N 2.918 122.647 119.950 -0.369 0.000 2.075 67 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 67 F C 1.607 177.152 175.800 -0.425 0.000 1.113 67 F CA 1.756 59.317 58.000 -0.732 0.000 1.218 67 F CB -0.285 38.520 39.000 -0.325 0.000 0.984 67 F HN -0.119 nan 8.300 nan 0.000 0.472 68 D N 0.045 120.171 120.400 -0.457 0.000 2.158 68 D HA -0.179 4.460 4.640 -0.000 0.000 0.197 68 D C 2.469 178.627 176.300 -0.237 0.000 0.995 68 D CA 1.699 55.386 54.000 -0.522 0.000 0.846 68 D CB -0.672 39.985 40.800 -0.238 0.000 0.941 68 D HN 0.315 nan 8.370 nan 0.000 0.456 69 S N 0.364 116.001 115.700 -0.105 0.000 2.368 69 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 69 S C 2.120 176.691 174.600 -0.048 0.000 1.030 69 S CA 1.071 59.273 58.200 0.003 0.000 0.999 69 S CB -0.240 62.981 63.200 0.035 0.000 0.844 69 S HN 0.406 nan 8.310 nan 0.000 0.459 70 A N 1.489 124.200 122.820 -0.181 0.000 1.902 70 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 70 A C 2.057 179.550 177.584 -0.152 0.000 1.181 70 A CA 1.223 53.177 52.037 -0.138 0.000 0.623 70 A CB -0.734 18.155 19.000 -0.186 0.000 0.818 70 A HN 0.476 nan 8.150 nan 0.000 0.443 71 I N -0.399 119.971 120.570 -0.332 0.000 2.127 71 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 71 I C 2.325 178.435 176.117 -0.012 0.000 1.075 71 I CA 2.013 63.149 61.300 -0.273 0.000 1.334 71 I CB -0.478 37.184 38.000 -0.563 0.000 1.040 71 I HN 0.344 nan 8.210 nan 0.000 0.405 72 D N 0.824 121.319 120.400 0.158 0.000 2.149 72 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 72 D C 2.274 178.687 176.300 0.189 0.000 0.990 72 D CA 1.040 55.228 54.000 0.313 0.000 0.839 72 D CB -0.050 40.979 40.800 0.381 0.000 0.948 72 D HN 0.208 nan 8.370 nan 0.000 0.460 73 L N -0.171 121.121 121.223 0.114 0.000 2.012 73 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 73 L C 2.257 179.197 176.870 0.116 0.000 1.073 73 L CA 1.125 56.023 54.840 0.097 0.000 0.748 73 L CB -0.307 41.795 42.059 0.073 0.000 0.891 73 L HN 0.078 nan 8.230 nan 0.000 0.431 74 V N -0.311 119.672 119.914 0.115 0.000 2.407 74 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 74 V C 2.445 178.684 176.094 0.242 0.000 1.055 74 V CA 1.108 63.517 62.300 0.181 0.000 1.049 74 V CB -0.395 31.498 31.823 0.116 0.000 0.662 74 V HN 0.308 nan 8.190 nan 0.000 0.455 75 L N -0.236 121.084 121.223 0.161 0.000 2.083 75 L HA -0.109 4.230 4.340 -0.000 0.000 0.209 75 L C 2.539 179.561 176.870 0.253 0.000 1.083 75 L CA 1.691 56.637 54.840 0.176 0.000 0.752 75 L CB -1.101 41.044 42.059 0.144 0.000 0.899 75 L HN 0.339 nan 8.230 nan 0.000 0.433 76 E N -0.319 120.012 120.200 0.217 0.000 2.046 76 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 76 E C 2.087 178.742 176.600 0.091 0.000 0.982 76 E CA 0.811 57.300 56.400 0.147 0.000 0.800 76 E CB -0.105 29.656 29.700 0.101 0.000 0.756 76 E HN 0.538 nan 8.360 nan 0.000 0.449 77 E N -0.312 119.935 120.200 0.078 0.000 2.147 77 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 77 E C 1.352 177.834 176.600 -0.196 0.000 1.005 77 E CA 1.109 57.477 56.400 -0.054 0.000 0.810 77 E CB -0.181 29.504 29.700 -0.026 0.000 0.736 77 E HN 0.180 nan 8.360 nan 0.000 0.460 78 F N -0.298 119.668 119.950 0.028 0.000 2.693 78 F HA 0.169 4.696 4.527 0.001 0.000 0.303 78 F C 0.972 176.790 175.800 0.031 0.000 1.097 78 F CA 0.059 58.070 58.000 0.019 0.000 1.330 78 F CB 0.567 39.569 39.000 0.003 0.000 1.067 78 F HN -0.281 nan 8.300 nan 0.000 0.565 79 S N 1.456 117.242 115.700 0.144 0.000 3.550 79 S HA -0.172 4.298 4.470 -0.000 0.000 0.372 79 S C 0.146 174.838 174.600 0.154 0.000 0.966 79 S CA -0.323 57.946 58.200 0.115 0.000 1.229 79 S CB -1.367 61.866 63.200 0.056 0.000 0.917 79 S HN 0.110 nan 8.310 nan 0.000 0.496 80 I N 2.355 123.057 120.570 0.221 0.000 2.529 80 I HA 0.207 4.376 4.170 -0.000 0.000 0.284 80 I C 1.494 177.803 176.117 0.320 0.000 1.082 80 I CA 0.015 61.445 61.300 0.217 0.000 1.406 80 I CB 0.936 39.011 38.000 0.125 0.000 1.405 80 I HN 0.359 nan 8.210 nan 0.000 0.548 81 D N 5.331 125.862 120.400 0.219 0.000 2.323 81 D HA 0.236 4.876 4.640 -0.000 0.000 0.218 81 D C 0.447 176.935 176.300 0.313 0.000 0.973 81 D CA 1.144 55.279 54.000 0.226 0.000 0.890 81 D CB 1.063 41.928 40.800 0.108 0.000 1.011 81 D HN 0.339 nan 8.370 nan 0.000 0.499 82 I N 0.904 121.581 120.570 0.177 0.000 2.619 82 I HA 0.189 4.359 4.170 -0.000 0.000 0.292 82 I C -0.948 175.132 176.117 -0.061 0.000 1.100 82 I CA -0.788 60.579 61.300 0.111 0.000 1.043 82 I CB 3.310 41.348 38.000 0.063 0.000 1.239 82 I HN -0.384 nan 8.210 nan 0.000 0.420 83 V N 4.554 124.389 119.914 -0.132 0.000 2.459 83 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 83 V C -0.576 175.452 176.094 -0.111 0.000 1.029 83 V CA -0.506 61.646 62.300 -0.248 0.000 0.874 83 V CB 1.624 33.167 31.823 -0.467 0.000 0.985 83 V HN 0.780 nan 8.190 nan 0.000 0.438 84 C N 6.048 125.280 119.300 -0.113 0.000 2.322 84 C HA 0.585 5.045 4.460 -0.000 0.000 0.324 84 C C 0.088 175.105 174.990 0.044 0.000 1.284 84 C CA -0.872 58.150 59.018 0.007 0.000 1.606 84 C CB 0.544 28.182 27.740 -0.170 0.000 2.251 84 C HN 0.720 nan 8.230 nan 0.000 0.502 85 L N 3.669 124.988 121.223 0.160 0.000 2.255 85 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 85 L C 0.447 177.479 176.870 0.270 0.000 1.046 85 L CA 0.045 54.966 54.840 0.135 0.000 0.816 85 L CB 0.602 42.734 42.059 0.122 0.000 1.197 85 L HN 0.809 nan 8.230 nan 0.000 0.427 86 A N 2.640 125.618 122.820 0.263 0.000 2.709 86 A HA 0.600 4.920 4.320 -0.000 0.000 0.332 86 A C 0.850 178.562 177.584 0.213 0.000 1.241 86 A CA 0.089 52.314 52.037 0.314 0.000 0.782 86 A CB 0.590 19.770 19.000 0.301 0.000 1.109 86 A HN 0.988 nan 8.150 nan 0.000 0.472 87 G N 0.512 109.417 108.800 0.175 0.000 2.160 87 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 87 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 87 G C -0.017 174.980 174.900 0.161 0.000 1.008 87 G CA 0.382 45.562 45.100 0.133 0.000 0.724 87 G HN 1.190 nan 8.290 nan 0.000 0.514 88 F N 0.687 120.659 119.950 0.037 0.000 2.456 88 F HA 0.640 5.166 4.527 -0.000 0.000 0.358 88 F C 1.154 176.959 175.800 0.008 0.000 1.095 88 F CA -0.867 57.145 58.000 0.021 0.000 1.216 88 F CB 0.695 39.706 39.000 0.017 0.000 1.125 88 F HN 0.020 nan 8.300 nan 0.000 0.549 89 M N 5.573 124.787 119.600 -0.643 0.000 2.405 89 M HA 0.233 4.712 4.480 -0.000 0.000 0.292 89 M C -0.396 175.561 176.300 -0.570 0.000 1.111 89 M CA 0.192 55.230 55.300 -0.438 0.000 0.979 89 M CB -0.275 32.147 32.600 -0.296 0.000 1.426 89 M HN 0.321 nan 8.290 nan 0.000 0.509 90 R N 0.836 120.773 120.500 -0.938 0.000 2.338 90 R HA 0.527 4.867 4.340 -0.000 0.000 0.317 90 R C -0.356 175.858 176.300 -0.144 0.000 0.968 90 R CA -0.595 55.174 56.100 -0.552 0.000 0.849 90 R CB 1.133 31.108 30.300 -0.542 0.000 1.128 90 R HN 0.213 nan 8.270 nan 0.000 0.448 91 I N 4.449 124.976 120.570 -0.072 0.000 2.598 91 I HA -0.003 4.166 4.170 -0.000 0.000 0.284 91 I C 0.494 176.666 176.117 0.091 0.000 1.140 91 I CA 0.162 61.483 61.300 0.036 0.000 1.420 91 I CB 0.311 38.320 38.000 0.015 0.000 1.387 91 I HN 0.227 nan 8.210 nan 0.000 0.553 92 L N 6.243 127.546 121.223 0.133 0.000 2.357 92 L HA 0.303 4.643 4.340 -0.000 0.000 0.273 92 L C 0.757 177.709 176.870 0.135 0.000 1.080 92 L CA -0.415 54.492 54.840 0.113 0.000 0.803 92 L CB 1.231 43.339 42.059 0.081 0.000 1.174 92 L HN 0.694 nan 8.230 nan 0.000 0.443 93 S N 1.007 116.788 115.700 0.135 0.000 2.589 93 S HA 0.167 4.637 4.470 -0.000 0.000 0.265 93 S C 1.308 176.014 174.600 0.177 0.000 1.342 93 S CA -0.229 58.056 58.200 0.142 0.000 1.005 93 S CB 1.208 64.487 63.200 0.132 0.000 0.909 93 S HN 0.800 nan 8.310 nan 0.000 0.555 94 G N 1.677 110.557 108.800 0.133 0.000 2.553 94 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.218 94 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.218 94 G C -1.020 173.959 174.900 0.131 0.000 1.195 94 G CA 1.167 46.339 45.100 0.119 0.000 0.779 94 G HN 0.675 nan 8.290 nan 0.000 0.577 95 P HA -0.085 nan 4.420 nan 0.000 0.215 95 P C 1.628 179.020 177.300 0.153 0.000 1.153 95 P CA 0.730 63.896 63.100 0.110 0.000 0.853 95 P CB -0.144 31.616 31.700 0.100 0.000 0.788 96 F N 0.332 120.340 119.950 0.097 0.000 2.069 96 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 96 F C 2.033 177.968 175.800 0.225 0.000 1.113 96 F CA 1.490 59.590 58.000 0.167 0.000 1.214 96 F CB -0.898 38.175 39.000 0.121 0.000 0.978 96 F HN -0.313 nan 8.300 nan 0.000 0.474 97 V N 0.303 120.453 119.914 0.393 0.000 2.332 97 V HA -0.360 3.759 4.120 -0.000 0.000 0.248 97 V C 2.297 178.469 176.094 0.130 0.000 1.055 97 V CA 2.331 64.799 62.300 0.279 0.000 1.038 97 V CB -0.899 31.070 31.823 0.244 0.000 0.651 97 V HN 0.414 nan 8.190 nan 0.000 0.450 98 Q N -0.226 119.620 119.800 0.077 0.000 2.050 98 Q HA -0.264 4.075 4.340 -0.000 0.000 0.202 98 Q C 2.385 178.336 176.000 -0.082 0.000 0.980 98 Q CA 2.060 57.865 55.803 0.003 0.000 0.840 98 Q CB -0.274 28.465 28.738 0.002 0.000 0.898 98 Q HN 0.610 nan 8.270 nan 0.000 0.424 99 K N -0.149 120.163 120.400 -0.146 0.000 2.063 99 K HA -0.180 4.139 4.320 -0.000 0.000 0.208 99 K C 0.888 177.158 176.600 -0.550 0.000 1.048 99 K CA 1.371 57.439 56.287 -0.366 0.000 0.928 99 K CB -0.058 32.173 32.500 -0.449 0.000 0.713 99 K HN 0.242 nan 8.250 nan 0.000 0.442 100 W N 1.615 122.750 121.300 -0.276 0.000 3.388 100 W HA 0.186 4.846 4.660 -0.001 0.000 0.324 100 W C -0.047 176.415 176.519 -0.094 0.000 1.250 100 W CA -0.843 56.373 57.345 -0.216 0.000 1.809 100 W CB -0.357 28.919 29.460 -0.307 0.000 1.083 100 W HN 0.063 nan 8.180 nan 0.000 0.685 101 N N 0.839 119.550 118.700 0.018 0.000 2.365 101 N HA 0.166 4.906 4.740 -0.000 0.000 0.265 101 N C 1.269 176.742 175.510 -0.062 0.000 1.288 101 N CA 2.088 55.135 53.050 -0.005 0.000 0.869 101 N CB 0.462 38.916 38.487 -0.055 0.000 1.071 101 N HN 0.288 nan 8.380 nan 0.000 0.480 102 G N 3.060 111.788 108.800 -0.120 0.000 2.184 102 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 102 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 102 G C 0.550 175.509 174.900 0.098 0.000 0.975 102 G CA 0.488 45.397 45.100 -0.318 0.000 0.642 102 G HN 0.628 nan 8.290 nan 0.000 0.536 103 K N -1.124 119.422 120.400 0.243 0.000 2.483 103 K HA 0.370 4.690 4.320 -0.000 0.000 0.206 103 K C 0.352 177.150 176.600 0.330 0.000 1.086 103 K CA -0.083 56.394 56.287 0.316 0.000 1.052 103 K CB 0.961 33.656 32.500 0.326 0.000 0.904 103 K HN 0.497 nan 8.250 nan 0.000 0.557 104 M N 2.317 122.121 119.600 0.340 0.000 2.197 104 M HA 0.392 4.872 4.480 -0.000 0.000 0.301 104 M C -1.673 174.737 176.300 0.183 0.000 0.987 104 M CA -0.690 54.739 55.300 0.214 0.000 0.921 104 M CB 1.122 33.843 32.600 0.202 0.000 1.569 104 M HN -0.086 nan 8.290 nan 0.000 0.431 105 L N 2.767 124.034 121.223 0.072 0.000 2.330 105 L HA 0.736 5.076 4.340 -0.000 0.000 0.271 105 L C -0.801 176.046 176.870 -0.038 0.000 1.013 105 L CA -1.030 53.792 54.840 -0.030 0.000 0.816 105 L CB 1.798 43.873 42.059 0.028 0.000 1.287 105 L HN 0.697 nan 8.230 nan 0.000 0.435 106 N N 0.896 119.391 118.700 -0.341 0.000 2.229 106 N HA 0.584 5.324 4.740 -0.000 0.000 0.298 106 N C -1.616 173.487 175.510 -0.678 0.000 1.114 106 N CA -0.571 52.233 53.050 -0.409 0.000 0.776 106 N CB 2.310 40.553 38.487 -0.407 0.000 1.501 106 N HN 0.628 nan 8.380 nan 0.000 0.474 107 I N 2.004 122.166 120.570 -0.680 0.000 2.339 107 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 107 I C -1.159 174.872 176.117 -0.144 0.000 0.994 107 I CA -0.323 60.593 61.300 -0.640 0.000 1.191 107 I CB 0.504 37.959 38.000 -0.909 0.000 1.343 107 I HN 0.711 nan 8.210 nan 0.000 0.458 108 H N 8.390 127.400 119.070 -0.100 0.000 2.529 108 H HA 0.590 5.146 4.556 -0.001 0.000 0.348 108 H C -2.423 172.886 175.328 -0.033 0.000 1.079 108 H CA -2.289 53.752 56.048 -0.012 0.000 1.198 108 H CB 2.031 31.843 29.762 0.082 0.000 1.521 108 H HN 0.357 nan 8.280 nan 0.000 0.514 109 P HA 0.087 nan 4.420 nan 0.000 0.237 109 P C -1.057 176.031 177.300 -0.353 0.000 1.723 109 P CA 0.092 62.956 63.100 -0.394 0.000 0.882 109 P CB -0.342 31.104 31.700 -0.424 0.000 1.810 110 S N -0.567 115.057 115.700 -0.126 0.000 2.656 110 S HA 0.460 4.930 4.470 -0.000 0.000 0.273 110 S C -0.796 173.903 174.600 0.166 0.000 1.168 110 S CA -0.939 57.335 58.200 0.123 0.000 0.817 110 S CB 0.779 64.158 63.200 0.298 0.000 1.146 110 S HN -0.034 nan 8.310 nan 0.000 0.475 111 L N 2.237 123.538 121.223 0.130 0.000 2.401 111 L HA 0.342 4.682 4.340 -0.000 0.000 0.283 111 L C -0.232 176.647 176.870 0.015 0.000 1.151 111 L CA -0.466 54.413 54.840 0.065 0.000 0.942 111 L CB -0.282 41.800 42.059 0.038 0.000 1.283 111 L HN 0.530 nan 8.230 nan 0.000 0.442 112 L N 5.389 126.624 121.223 0.021 0.000 2.506 112 L HA 0.038 4.377 4.340 -0.000 0.000 0.281 112 L C -0.830 175.992 176.870 -0.079 0.000 1.228 112 L CA -0.947 53.852 54.840 -0.068 0.000 0.850 112 L CB 0.310 42.289 42.059 -0.134 0.000 1.110 112 L HN 0.422 nan 8.230 nan 0.000 0.496 113 P HA 0.028 nan 4.420 nan 0.000 0.249 113 P C 0.167 177.352 177.300 -0.191 0.000 1.229 113 P CA 0.065 63.080 63.100 -0.142 0.000 0.788 113 P CB 0.376 32.006 31.700 -0.117 0.000 1.072 114 S N 0.890 116.429 115.700 -0.269 0.000 2.562 114 S HA 0.224 4.694 4.470 -0.000 0.000 0.281 114 S C -0.000 174.385 174.600 -0.358 0.000 1.333 114 S CA -0.012 57.851 58.200 -0.561 0.000 1.052 114 S CB -0.616 62.025 63.200 -0.933 0.000 0.884 114 S HN 0.134 nan 8.310 nan 0.000 0.506 115 F N -0.187 119.776 119.950 0.021 0.000 2.983 115 F HA -0.181 4.345 4.527 -0.001 0.000 0.288 115 F C 0.579 176.448 175.800 0.115 0.000 0.980 115 F CA -0.143 57.889 58.000 0.053 0.000 0.965 115 F CB -2.211 36.819 39.000 0.049 0.000 0.967 115 F HN 0.480 nan 8.300 nan 0.000 0.800 116 K N 0.621 121.082 120.400 0.102 0.000 2.336 116 K HA 0.482 4.802 4.320 -0.000 0.000 0.262 116 K C 1.021 177.672 176.600 0.086 0.000 0.992 116 K CA 0.497 56.756 56.287 -0.047 0.000 0.927 116 K CB 0.450 32.892 32.500 -0.097 0.000 0.956 116 K HN 0.756 nan 8.250 nan 0.000 0.495 117 G N -0.075 108.772 108.800 0.079 0.000 2.612 117 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 117 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 117 G C 0.315 175.320 174.900 0.175 0.000 1.274 117 G CA -0.205 44.959 45.100 0.107 0.000 0.849 117 G HN 0.573 nan 8.290 nan 0.000 0.595 118 S N -0.771 114.974 115.700 0.076 0.000 2.603 118 S HA 0.034 4.504 4.470 -0.000 0.000 0.220 118 S C 1.057 175.642 174.600 -0.025 0.000 0.967 118 S CA 1.152 59.370 58.200 0.030 0.000 0.920 118 S CB -0.133 63.067 63.200 0.000 0.000 0.773 118 S HN 1.626 nan 8.310 nan 0.000 0.529 119 N N 0.964 119.652 118.700 -0.020 0.000 2.610 119 N HA 0.476 5.215 4.740 -0.000 0.000 0.309 119 N C 0.747 176.199 175.510 -0.097 0.000 1.536 119 N CA 0.073 53.091 53.050 -0.052 0.000 0.954 119 N CB 0.314 38.785 38.487 -0.027 0.000 1.310 119 N HN 0.237 nan 8.380 nan 0.000 0.502 120 A N 0.573 123.288 122.820 -0.175 0.000 1.933 120 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 120 A C 1.684 179.079 177.584 -0.314 0.000 1.175 120 A CA 1.157 53.076 52.037 -0.198 0.000 0.628 120 A CB -0.741 18.093 19.000 -0.277 0.000 0.814 120 A HN 0.475 nan 8.150 nan 0.000 0.444 121 H N -0.209 118.767 119.070 -0.158 0.000 2.357 121 H HA -0.073 4.483 4.556 -0.001 0.000 0.301 121 H C 2.069 177.275 175.328 -0.204 0.000 1.082 121 H CA 1.774 57.717 56.048 -0.176 0.000 1.342 121 H CB -0.355 29.337 29.762 -0.118 0.000 1.389 121 H HN 0.598 nan 8.280 nan 0.000 0.511 122 E N 1.015 121.186 120.200 -0.048 0.000 2.077 122 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 122 E C 2.394 178.894 176.600 -0.167 0.000 0.989 122 E CA 1.006 57.357 56.400 -0.082 0.000 0.800 122 E CB -0.135 29.536 29.700 -0.048 0.000 0.746 122 E HN 0.537 nan 8.360 nan 0.000 0.452 123 Q N 0.071 119.722 119.800 -0.249 0.000 2.084 123 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 123 Q C 2.278 177.816 176.000 -0.771 0.000 0.978 123 Q CA 1.414 56.983 55.803 -0.391 0.000 0.844 123 Q CB -0.258 28.294 28.738 -0.310 0.000 0.898 123 Q HN 0.323 nan 8.270 nan 0.000 0.426 124 A N 0.952 123.172 122.820 -1.001 0.000 1.902 124 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 124 A C 2.091 179.472 177.584 -0.337 0.000 1.181 124 A CA 1.192 52.699 52.037 -0.884 0.000 0.623 124 A CB -0.705 18.012 19.000 -0.473 0.000 0.818 124 A HN 0.283 nan 8.150 nan 0.000 0.443 125 L N -0.885 120.206 121.223 -0.220 0.000 2.017 125 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 125 L C 2.688 179.503 176.870 -0.092 0.000 1.073 125 L CA 1.853 56.624 54.840 -0.114 0.000 0.745 125 L CB -0.541 41.469 42.059 -0.080 0.000 0.894 125 L HN 0.627 nan 8.230 nan 0.000 0.432 126 E N -0.220 119.916 120.200 -0.107 0.000 2.110 126 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 126 E C 1.901 178.484 176.600 -0.029 0.000 0.988 126 E CA 1.746 58.111 56.400 -0.058 0.000 0.804 126 E CB 0.090 29.758 29.700 -0.052 0.000 0.745 126 E HN 0.348 nan 8.360 nan 0.000 0.458 127 T N -0.891 113.641 114.554 -0.037 0.000 2.985 127 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 127 T C 1.156 175.890 174.700 0.057 0.000 1.076 127 T CA 0.999 63.132 62.100 0.055 0.000 1.135 127 T CB -0.062 68.923 68.868 0.195 0.000 0.890 127 T HN 0.515 nan 8.240 nan 0.000 0.480 128 G N 1.687 110.500 108.800 0.021 0.000 2.137 128 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.237 128 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.237 128 G C 0.332 175.262 174.900 0.050 0.000 1.002 128 G CA 0.098 45.213 45.100 0.025 0.000 0.702 128 G HN 0.929 nan 8.290 nan 0.000 0.515 129 V N -1.185 118.781 119.914 0.086 0.000 2.872 129 V HA 0.622 4.742 4.120 -0.000 0.000 0.307 129 V C 1.468 177.601 176.094 0.065 0.000 1.072 129 V CA 1.385 63.751 62.300 0.110 0.000 1.148 129 V CB 1.079 33.031 31.823 0.214 0.000 0.954 129 V HN 1.077 nan 8.190 nan 0.000 0.490 130 T N 0.198 114.786 114.554 0.057 0.000 3.022 130 T HA 0.295 4.645 4.350 -0.000 0.000 0.250 130 T C 0.352 175.077 174.700 0.043 0.000 1.060 130 T CA 0.249 62.372 62.100 0.038 0.000 1.013 130 T CB 0.118 69.002 68.868 0.027 0.000 0.982 130 T HN 0.652 nan 8.240 nan 0.000 0.508 131 V N 1.433 121.384 119.914 0.063 0.000 2.483 131 V HA 0.650 4.769 4.120 -0.000 0.000 0.297 131 V C 0.021 176.177 176.094 0.104 0.000 1.027 131 V CA -0.614 61.725 62.300 0.064 0.000 0.855 131 V CB 1.491 33.344 31.823 0.049 0.000 0.995 131 V HN 0.459 nan 8.190 nan 0.000 0.424 132 T N 2.751 117.367 114.554 0.104 0.000 2.644 132 T HA 0.971 5.321 4.350 -0.000 0.000 0.253 132 T C 0.019 174.781 174.700 0.105 0.000 0.910 132 T CA 0.218 62.407 62.100 0.148 0.000 1.066 132 T CB 1.853 70.823 68.868 0.170 0.000 1.484 132 T HN 1.211 nan 8.240 nan 0.000 0.560 133 G N -0.703 108.163 108.800 0.109 0.000 2.336 133 G HA2 0.449 4.409 3.960 -0.000 0.000 0.286 133 G HA3 0.449 4.409 3.960 -0.000 0.000 0.286 133 G C -0.985 173.955 174.900 0.067 0.000 1.269 133 G CA 0.052 45.197 45.100 0.076 0.000 0.873 133 G HN 1.476 nan 8.290 nan 0.000 0.494 134 C N -1.878 117.452 119.300 0.050 0.000 3.080 134 C HA 0.986 5.446 4.460 -0.000 0.000 0.307 134 C C -0.225 174.796 174.990 0.051 0.000 1.311 134 C CA -0.689 58.350 59.018 0.035 0.000 1.533 134 C CB 1.217 28.959 27.740 0.004 0.000 1.970 134 C HN 1.034 nan 8.230 nan 0.000 0.467 135 T N 1.308 115.901 114.554 0.065 0.000 2.921 135 T HA 0.577 4.926 4.350 -0.000 0.000 0.297 135 T C -0.814 173.913 174.700 0.046 0.000 1.013 135 T CA -0.325 61.827 62.100 0.086 0.000 0.990 135 T CB 1.612 70.564 68.868 0.140 0.000 1.023 135 T HN 0.746 nan 8.240 nan 0.000 0.447 136 V N 4.742 124.652 119.914 -0.007 0.000 2.394 136 V HA 0.551 4.671 4.120 -0.000 0.000 0.282 136 V C -0.272 175.797 176.094 -0.041 0.000 1.031 136 V CA -0.670 61.551 62.300 -0.132 0.000 0.881 136 V CB 0.525 32.277 31.823 -0.119 0.000 0.982 136 V HN 1.069 nan 8.190 nan 0.000 0.451 137 H N 2.191 121.182 119.070 -0.131 0.000 2.821 137 H HA 0.701 5.256 4.556 -0.000 0.000 0.373 137 H C -1.068 174.203 175.328 -0.094 0.000 1.165 137 H CA -1.119 54.877 56.048 -0.085 0.000 1.154 137 H CB 0.912 30.670 29.762 -0.006 0.000 1.765 137 H HN 0.322 nan 8.280 nan 0.000 0.549 138 F N 1.188 121.199 119.950 0.101 0.000 2.563 138 F HA 0.179 4.705 4.527 -0.001 0.000 0.363 138 F C 0.349 176.241 175.800 0.154 0.000 1.123 138 F CA -0.134 57.912 58.000 0.077 0.000 1.307 138 F CB 0.631 39.684 39.000 0.087 0.000 1.115 138 F HN 0.340 nan 8.300 nan 0.000 0.592 139 V N 3.971 124.073 119.914 0.313 0.000 2.432 139 V HA 0.565 4.685 4.120 -0.000 0.000 0.271 139 V C 0.383 176.628 176.094 0.250 0.000 1.046 139 V CA -0.469 61.991 62.300 0.267 0.000 0.945 139 V CB 0.486 32.428 31.823 0.197 0.000 0.992 139 V HN 0.901 nan 8.190 nan 0.000 0.471 140 A N 3.445 126.398 122.820 0.223 0.000 2.344 140 A HA 0.617 4.937 4.320 -0.000 0.000 0.307 140 A C 1.046 178.710 177.584 0.133 0.000 1.151 140 A CA -0.355 51.773 52.037 0.152 0.000 0.842 140 A CB 1.034 20.104 19.000 0.115 0.000 1.350 140 A HN 0.834 nan 8.150 nan 0.000 0.459 141 E N 0.229 120.492 120.200 0.104 0.000 2.038 141 E HA -0.167 4.182 4.350 -0.000 0.000 0.195 141 E C -0.308 176.337 176.600 0.074 0.000 1.000 141 E CA 1.257 57.713 56.400 0.094 0.000 0.803 141 E CB -0.061 29.684 29.700 0.074 0.000 0.750 141 E HN 0.672 nan 8.360 nan 0.000 0.448 142 D N 1.145 121.577 120.400 0.053 0.000 2.434 142 D HA -0.004 4.636 4.640 -0.000 0.000 0.252 142 D C -0.557 175.757 176.300 0.024 0.000 1.185 142 D CA 0.074 54.091 54.000 0.028 0.000 0.886 142 D CB 1.223 42.028 40.800 0.009 0.000 1.148 142 D HN -0.063 nan 8.370 nan 0.000 0.483 143 V N 4.059 123.982 119.914 0.014 0.000 2.617 143 V HA -0.119 4.001 4.120 -0.000 0.000 0.304 143 V C 0.739 176.790 176.094 -0.072 0.000 1.040 143 V CA 0.228 62.532 62.300 0.006 0.000 1.149 143 V CB 0.319 32.144 31.823 0.003 0.000 0.914 143 V HN 0.653 nan 8.190 nan 0.000 0.487 144 D N 3.116 123.456 120.400 -0.100 0.000 2.751 144 D HA -0.226 4.414 4.640 -0.000 0.000 0.233 144 D C 0.694 176.733 176.300 -0.436 0.000 1.149 144 D CA 1.344 55.113 54.000 -0.386 0.000 0.682 144 D CB -0.789 39.725 40.800 -0.477 0.000 1.068 144 D HN 0.903 nan 8.370 nan 0.000 0.429 145 A N -0.911 121.748 122.820 -0.269 0.000 2.671 145 A HA 0.546 4.866 4.320 -0.000 0.000 0.265 145 A C 1.232 178.776 177.584 -0.067 0.000 1.148 145 A CA 0.523 52.462 52.037 -0.162 0.000 0.977 145 A CB 0.629 19.579 19.000 -0.083 0.000 1.242 145 A HN 0.310 nan 8.150 nan 0.000 0.591 146 G N -0.594 108.209 108.800 0.004 0.000 2.621 146 G HA2 0.422 4.382 3.960 -0.000 0.000 0.271 146 G HA3 0.422 4.382 3.960 -0.000 0.000 0.271 146 G C -0.199 174.804 174.900 0.172 0.000 1.236 146 G CA -0.307 44.892 45.100 0.165 0.000 0.958 146 G HN 0.185 nan 8.290 nan 0.000 0.512 147 Q N -0.606 119.347 119.800 0.255 0.000 2.337 147 Q HA 0.138 4.478 4.340 -0.000 0.000 0.270 147 Q C 0.201 176.373 176.000 0.288 0.000 1.002 147 Q CA 0.277 56.233 55.803 0.254 0.000 0.888 147 Q CB 1.486 30.391 28.738 0.279 0.000 1.222 147 Q HN 0.349 nan 8.270 nan 0.000 0.400 148 I N 3.627 124.315 120.570 0.196 0.000 2.416 148 I HA -0.006 4.163 4.170 -0.000 0.000 0.288 148 I C 1.315 177.534 176.117 0.171 0.000 1.051 148 I CA 0.099 61.497 61.300 0.164 0.000 1.375 148 I CB 0.577 38.641 38.000 0.108 0.000 1.407 148 I HN 0.589 nan 8.210 nan 0.000 0.516 149 I N 5.884 126.511 120.570 0.095 0.000 2.594 149 I HA 0.114 4.284 4.170 -0.000 0.000 0.237 149 I C 0.291 176.509 176.117 0.168 0.000 1.071 149 I CA 0.636 61.984 61.300 0.082 0.000 1.427 149 I CB 0.098 38.014 38.000 -0.140 0.000 1.218 149 I HN 0.314 nan 8.210 nan 0.000 0.444 150 L N 0.146 121.434 121.223 0.108 0.000 2.371 150 L HA 0.522 4.861 4.340 -0.000 0.000 0.262 150 L C -1.136 175.787 176.870 0.088 0.000 1.006 150 L CA -0.607 54.309 54.840 0.126 0.000 0.818 150 L CB 2.175 44.308 42.059 0.124 0.000 1.354 150 L HN 0.171 nan 8.230 nan 0.000 0.415 151 Q N 0.962 120.811 119.800 0.082 0.000 2.456 151 Q HA 0.544 4.883 4.340 -0.000 0.000 0.284 151 Q C -1.576 174.458 176.000 0.056 0.000 1.061 151 Q CA -0.825 55.016 55.803 0.063 0.000 0.799 151 Q CB 3.571 32.343 28.738 0.057 0.000 1.445 151 Q HN 0.454 nan 8.270 nan 0.000 0.411 152 E N 0.476 120.706 120.200 0.049 0.000 2.278 152 E HA 0.560 4.909 4.350 -0.000 0.000 0.272 152 E C -1.613 175.011 176.600 0.040 0.000 0.890 152 E CA -0.504 55.922 56.400 0.042 0.000 0.770 152 E CB 1.750 31.475 29.700 0.042 0.000 1.212 152 E HN 0.712 nan 8.360 nan 0.000 0.415 153 A N 2.845 125.686 122.820 0.036 0.000 2.401 153 A HA 0.509 4.829 4.320 -0.000 0.000 0.259 153 A C -0.592 177.011 177.584 0.031 0.000 1.103 153 A CA -0.250 51.808 52.037 0.036 0.000 0.789 153 A CB 0.726 19.744 19.000 0.030 0.000 1.035 153 A HN 0.321 nan 8.150 nan 0.000 0.491 154 V N 5.094 125.029 119.914 0.036 0.000 2.577 154 V HA 0.416 4.536 4.120 -0.000 0.000 0.303 154 V C -2.312 173.798 176.094 0.026 0.000 1.042 154 V CA -1.441 60.873 62.300 0.024 0.000 0.872 154 V CB 2.075 33.910 31.823 0.021 0.000 0.998 154 V HN 0.880 nan 8.190 nan 0.000 0.423 155 P HA 0.199 nan 4.420 nan 0.000 0.272 155 P C -0.728 176.576 177.300 0.007 0.000 1.223 155 P CA -0.012 63.096 63.100 0.014 0.000 0.784 155 P CB 1.042 32.746 31.700 0.007 0.000 0.923 156 V N 3.250 123.170 119.914 0.010 0.000 2.394 156 V HA 0.238 4.358 4.120 -0.000 0.000 0.282 156 V C 0.759 176.848 176.094 -0.008 0.000 1.031 156 V CA -0.488 61.811 62.300 -0.003 0.000 0.881 156 V CB 0.878 32.704 31.823 0.005 0.000 0.982 156 V HN 0.425 nan 8.190 nan 0.000 0.451 157 K N 4.129 124.518 120.400 -0.018 0.000 2.172 157 K HA 0.468 4.787 4.320 -0.000 0.000 0.276 157 K C 0.016 176.605 176.600 -0.017 0.000 1.013 157 K CA -0.675 55.602 56.287 -0.017 0.000 0.913 157 K CB 1.229 33.716 32.500 -0.021 0.000 1.055 157 K HN 0.555 nan 8.250 nan 0.000 0.461 158 R N 0.528 121.021 120.500 -0.012 0.000 2.504 158 R HA -0.052 4.287 4.340 -0.000 0.000 0.291 158 R C 1.031 177.321 176.300 -0.016 0.000 0.974 158 R CA 1.164 57.257 56.100 -0.012 0.000 1.077 158 R CB -0.043 30.252 30.300 -0.008 0.000 0.926 158 R HN 1.048 nan 8.270 nan 0.000 0.407 159 G N 2.084 110.872 108.800 -0.019 0.000 2.176 159 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 159 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 159 G C -0.103 174.780 174.900 -0.029 0.000 0.979 159 G CA 0.010 45.097 45.100 -0.021 0.000 0.641 159 G HN 0.646 nan 8.290 nan 0.000 0.530 160 D N 1.806 122.185 120.400 -0.034 0.000 2.548 160 D HA 0.389 5.029 4.640 -0.000 0.000 0.231 160 D C 1.461 177.731 176.300 -0.051 0.000 1.142 160 D CA 1.497 55.468 54.000 -0.048 0.000 0.866 160 D CB 0.828 41.594 40.800 -0.057 0.000 1.190 160 D HN 0.610 nan 8.370 nan 0.000 0.469 161 T N -1.779 112.740 114.554 -0.059 0.000 2.910 161 T HA 0.306 4.656 4.350 -0.000 0.000 0.279 161 T C 1.561 176.212 174.700 -0.082 0.000 0.989 161 T CA -0.911 61.154 62.100 -0.058 0.000 0.968 161 T CB 0.727 69.567 68.868 -0.048 0.000 1.135 161 T HN 0.037 nan 8.240 nan 0.000 0.562 162 V N 1.135 121.007 119.914 -0.069 0.000 2.332 162 V HA -0.158 3.961 4.120 -0.000 0.000 0.248 162 V C 3.089 179.102 176.094 -0.135 0.000 1.055 162 V CA 2.487 64.738 62.300 -0.081 0.000 1.038 162 V CB -1.637 30.170 31.823 -0.027 0.000 0.651 162 V HN 1.051 nan 8.190 nan 0.000 0.450 163 A N 0.650 123.414 122.820 -0.093 0.000 1.873 163 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 163 A C 2.523 180.037 177.584 -0.117 0.000 1.186 163 A CA 2.573 54.555 52.037 -0.092 0.000 0.616 163 A CB -1.029 17.939 19.000 -0.054 0.000 0.823 163 A HN 0.638 nan 8.150 nan 0.000 0.442 164 T N -1.784 112.707 114.554 -0.105 0.000 2.821 164 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 164 T C 1.789 176.402 174.700 -0.145 0.000 1.046 164 T CA 1.439 63.478 62.100 -0.101 0.000 1.139 164 T CB -0.489 68.336 68.868 -0.072 0.000 0.871 164 T HN 0.238 nan 8.240 nan 0.000 0.454 165 L N 1.423 122.529 121.223 -0.196 0.000 2.056 165 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 165 L C 2.734 179.331 176.870 -0.456 0.000 1.078 165 L CA 1.881 56.562 54.840 -0.266 0.000 0.749 165 L CB -1.187 40.723 42.059 -0.248 0.000 0.901 165 L HN 0.345 nan 8.230 nan 0.000 0.433 166 S N -0.787 114.545 115.700 -0.613 0.000 2.370 166 S HA -0.201 4.268 4.470 -0.000 0.000 0.226 166 S C 1.930 176.385 174.600 -0.241 0.000 1.033 166 S CA 1.455 59.298 58.200 -0.595 0.000 1.011 166 S CB -0.321 62.691 63.200 -0.315 0.000 0.852 166 S HN 0.566 nan 8.310 nan 0.000 0.457 167 E N 0.857 120.953 120.200 -0.173 0.000 2.077 167 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 167 E C 2.246 178.779 176.600 -0.111 0.000 0.989 167 E CA 0.802 57.136 56.400 -0.110 0.000 0.800 167 E CB -0.408 29.247 29.700 -0.076 0.000 0.746 167 E HN 0.520 nan 8.360 nan 0.000 0.452 168 R N 0.552 120.984 120.500 -0.114 0.000 2.075 168 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 168 R C 2.290 178.541 176.300 -0.081 0.000 1.126 168 R CA 1.045 57.094 56.100 -0.085 0.000 0.963 168 R CB -0.002 30.255 30.300 -0.072 0.000 0.858 168 R HN -0.000 nan 8.270 nan 0.000 0.435 169 V N 1.156 121.020 119.914 -0.085 0.000 2.427 169 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 169 V C 2.119 178.162 176.094 -0.085 0.000 1.051 169 V CA 1.667 63.947 62.300 -0.034 0.000 1.048 169 V CB -0.387 31.485 31.823 0.082 0.000 0.666 169 V HN 0.330 nan 8.190 nan 0.000 0.456 170 K N -0.043 120.269 120.400 -0.145 0.000 2.063 170 K HA -0.149 4.170 4.320 -0.000 0.000 0.208 170 K C 2.068 178.330 176.600 -0.563 0.000 1.048 170 K CA 1.435 57.524 56.287 -0.330 0.000 0.928 170 K CB -0.325 32.003 32.500 -0.286 0.000 0.713 170 K HN 0.381 nan 8.250 nan 0.000 0.442 171 L N 0.124 121.164 121.223 -0.305 0.000 2.079 171 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 171 L C 2.534 179.351 176.870 -0.088 0.000 1.081 171 L CA 1.259 55.994 54.840 -0.175 0.000 0.752 171 L CB -0.620 41.400 42.059 -0.067 0.000 0.896 171 L HN 0.239 nan 8.230 nan 0.000 0.433 172 A N -0.231 122.546 122.820 -0.071 0.000 1.897 172 A HA -0.169 4.150 4.320 -0.000 0.000 0.215 172 A C 2.154 179.748 177.584 0.016 0.000 1.181 172 A CA 1.187 53.219 52.037 -0.009 0.000 0.620 172 A CB -0.352 18.649 19.000 0.001 0.000 0.821 172 A HN 0.404 nan 8.150 nan 0.000 0.443 173 E N -0.532 119.653 120.200 -0.025 0.000 2.070 173 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 173 E C 1.722 178.450 176.600 0.214 0.000 1.004 173 E CA 1.685 58.116 56.400 0.052 0.000 0.805 173 E CB -0.408 29.300 29.700 0.014 0.000 0.744 173 E HN 0.855 nan 8.360 nan 0.000 0.451 174 H N -0.077 119.049 119.070 0.093 0.000 2.521 174 H HA -0.018 4.537 4.556 -0.000 0.000 0.286 174 H C 1.897 177.271 175.328 0.076 0.000 1.034 174 H CA 0.510 56.611 56.048 0.088 0.000 1.278 174 H CB 0.248 30.044 29.762 0.056 0.000 1.386 174 H HN 0.044 nan 8.280 nan 0.000 0.567 175 K N 0.780 121.288 120.400 0.181 0.000 2.029 175 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 175 K C 2.247 178.924 176.600 0.128 0.000 1.042 175 K CA 1.182 57.543 56.287 0.123 0.000 0.949 175 K CB 0.070 32.622 32.500 0.087 0.000 0.740 175 K HN 0.271 nan 8.250 nan 0.000 0.442 176 I N -1.573 119.077 120.570 0.132 0.000 2.546 176 I HA -0.109 4.061 4.170 -0.000 0.000 0.255 176 I C 2.097 178.336 176.117 0.203 0.000 1.163 176 I CA 0.955 62.335 61.300 0.133 0.000 1.457 176 I CB -0.235 37.823 38.000 0.097 0.000 1.092 176 I HN -0.064 nan 8.210 nan 0.000 0.434 177 F N 2.957 122.926 119.950 0.031 0.000 2.084 177 F HA 0.117 4.643 4.527 -0.000 0.000 0.296 177 F C -0.386 175.406 175.800 -0.013 0.000 1.111 177 F CA 0.632 58.635 58.000 0.005 0.000 1.224 177 F CB -2.016 36.998 39.000 0.023 0.000 0.991 177 F HN 0.053 nan 8.300 nan 0.000 0.471 178 P HA -0.171 nan 4.420 nan 0.000 0.216 178 P C 1.631 178.932 177.300 0.002 0.000 1.153 178 P CA 2.568 65.646 63.100 -0.036 0.000 0.858 178 P CB -0.295 31.398 31.700 -0.012 0.000 0.789 179 A N -0.201 122.651 122.820 0.054 0.000 1.902 179 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 179 A C 2.310 179.912 177.584 0.031 0.000 1.181 179 A CA 2.098 54.164 52.037 0.049 0.000 0.623 179 A CB -1.565 17.482 19.000 0.078 0.000 0.818 179 A HN 0.202 nan 8.150 nan 0.000 0.443 180 A N -0.633 122.221 122.820 0.058 0.000 1.929 180 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 180 A C 2.092 179.654 177.584 -0.037 0.000 1.176 180 A CA 1.541 53.586 52.037 0.012 0.000 0.628 180 A CB -0.540 18.497 19.000 0.061 0.000 0.816 180 A HN 0.672 nan 8.150 nan 0.000 0.444 181 L N -0.418 120.788 121.223 -0.029 0.000 2.017 181 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 181 L C 2.347 179.170 176.870 -0.078 0.000 1.073 181 L CA 2.224 57.008 54.840 -0.093 0.000 0.745 181 L CB -0.719 41.225 42.059 -0.193 0.000 0.894 181 L HN 0.336 nan 8.230 nan 0.000 0.432 182 Q N -0.235 119.527 119.800 -0.063 0.000 2.096 182 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 182 Q C 2.399 178.361 176.000 -0.063 0.000 0.982 182 Q CA 2.081 57.854 55.803 -0.050 0.000 0.850 182 Q CB -0.627 28.093 28.738 -0.029 0.000 0.901 182 Q HN 0.567 nan 8.270 nan 0.000 0.422 183 L N -0.312 120.856 121.223 -0.091 0.000 2.042 183 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 183 L C 2.420 179.195 176.870 -0.158 0.000 1.076 183 L CA 0.924 55.663 54.840 -0.168 0.000 0.749 183 L CB -0.475 41.410 42.059 -0.289 0.000 0.893 183 L HN 0.043 nan 8.230 nan 0.000 0.432 184 V N -0.357 119.487 119.914 -0.117 0.000 2.346 184 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 184 V C 2.664 178.749 176.094 -0.016 0.000 1.037 184 V CA 1.539 63.811 62.300 -0.047 0.000 1.029 184 V CB -0.764 31.049 31.823 -0.017 0.000 0.663 184 V HN 0.443 nan 8.190 nan 0.000 0.454 185 A N 0.870 123.674 122.820 -0.027 0.000 2.019 185 A HA -0.175 4.144 4.320 -0.000 0.000 0.219 185 A C 2.368 179.942 177.584 -0.017 0.000 1.164 185 A CA 2.058 54.086 52.037 -0.016 0.000 0.644 185 A CB -0.549 18.435 19.000 -0.027 0.000 0.805 185 A HN 0.685 nan 8.150 nan 0.000 0.449 186 S N -2.212 113.470 115.700 -0.030 0.000 2.558 186 S HA 0.374 4.844 4.470 -0.000 0.000 0.217 186 S C 1.429 176.016 174.600 -0.023 0.000 0.975 186 S CA 0.970 59.156 58.200 -0.023 0.000 0.912 186 S CB -0.259 62.926 63.200 -0.025 0.000 0.776 186 S HN 1.864 nan 8.310 nan 0.000 0.526 187 G N 0.734 109.517 108.800 -0.028 0.000 2.155 187 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 187 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 187 G C 0.684 175.556 174.900 -0.047 0.000 0.983 187 G CA 0.672 45.756 45.100 -0.026 0.000 0.676 187 G HN 0.507 nan 8.290 nan 0.000 0.528 188 T N -0.860 113.643 114.554 -0.085 0.000 2.857 188 T HA 0.222 4.572 4.350 -0.000 0.000 0.266 188 T C 1.070 175.615 174.700 -0.258 0.000 1.048 188 T CA 1.437 63.467 62.100 -0.117 0.000 1.139 188 T CB 0.291 69.085 68.868 -0.123 0.000 0.874 188 T HN 0.343 nan 8.240 nan 0.000 0.455 189 V N 1.731 121.445 119.914 -0.333 0.000 2.487 189 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 189 V C -0.678 175.370 176.094 -0.076 0.000 1.028 189 V CA -0.784 61.267 62.300 -0.415 0.000 0.860 189 V CB 1.849 33.283 31.823 -0.649 0.000 0.991 189 V HN 0.268 nan 8.190 nan 0.000 0.427 190 Q N 3.020 122.813 119.800 -0.011 0.000 2.451 190 Q HA 0.563 4.903 4.340 -0.000 0.000 0.281 190 Q C -1.190 174.776 176.000 -0.056 0.000 1.099 190 Q CA -0.851 54.964 55.803 0.019 0.000 0.806 190 Q CB 3.137 31.860 28.738 -0.026 0.000 1.419 190 Q HN 0.550 nan 8.270 nan 0.000 0.427 191 L N 2.003 123.022 121.223 -0.339 0.000 2.325 191 L HA 0.372 4.712 4.340 -0.000 0.000 0.284 191 L C 0.301 177.045 176.870 -0.210 0.000 1.089 191 L CA 0.012 54.582 54.840 -0.450 0.000 0.836 191 L CB 0.248 41.815 42.059 -0.820 0.000 1.184 191 L HN 0.784 nan 8.230 nan 0.000 0.444 192 G N 2.922 111.655 108.800 -0.111 0.000 2.527 192 G HA2 0.088 4.048 3.960 -0.000 0.000 0.248 192 G HA3 0.088 4.048 3.960 -0.000 0.000 0.248 192 G C 0.652 175.510 174.900 -0.071 0.000 1.231 192 G CA -0.346 44.716 45.100 -0.063 0.000 0.838 192 G HN 0.841 nan 8.290 nan 0.000 0.570 193 E N 0.898 121.066 120.200 -0.055 0.000 2.086 193 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 193 E C 2.011 178.586 176.600 -0.041 0.000 1.012 193 E CA 1.630 57.999 56.400 -0.051 0.000 0.812 193 E CB -0.041 29.636 29.700 -0.038 0.000 0.743 193 E HN 0.684 nan 8.360 nan 0.000 0.453 194 N N 0.476 119.159 118.700 -0.028 0.000 2.666 194 N HA -0.064 4.675 4.740 -0.000 0.000 0.194 194 N C 0.957 176.455 175.510 -0.019 0.000 1.220 194 N CA 1.088 54.127 53.050 -0.018 0.000 0.928 194 N CB -0.140 38.343 38.487 -0.007 0.000 0.997 194 N HN 0.258 nan 8.380 nan 0.000 0.447 195 G N -0.925 107.853 108.800 -0.036 0.000 2.160 195 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 195 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 195 G C -0.343 174.546 174.900 -0.019 0.000 1.008 195 G CA 0.241 45.318 45.100 -0.039 0.000 0.724 195 G HN 0.429 nan 8.290 nan 0.000 0.514 196 K N -0.295 120.099 120.400 -0.011 0.000 2.318 196 K HA 0.547 4.867 4.320 -0.000 0.000 0.249 196 K C 0.292 176.919 176.600 0.045 0.000 0.942 196 K CA -1.111 55.193 56.287 0.029 0.000 0.808 196 K CB 2.462 34.985 32.500 0.038 0.000 1.189 196 K HN 0.276 nan 8.250 nan 0.000 0.428 197 I N 2.005 122.643 120.570 0.114 0.000 2.648 197 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 197 I C -0.154 176.075 176.117 0.187 0.000 1.153 197 I CA 0.101 61.509 61.300 0.180 0.000 1.426 197 I CB 0.339 38.514 38.000 0.291 0.000 1.381 197 I HN 0.658 nan 8.210 nan 0.000 0.571 198 C N 6.597 125.997 119.300 0.168 0.000 2.609 198 C HA 0.619 5.078 4.460 -0.000 0.000 0.313 198 C C -1.299 173.818 174.990 0.212 0.000 1.175 198 C CA -0.812 58.326 59.018 0.199 0.000 1.434 198 C CB 0.449 28.254 27.740 0.108 0.000 2.005 198 C HN 0.849 nan 8.230 nan 0.000 0.471 199 W N 4.056 125.388 121.300 0.054 0.000 2.433 199 W HA 0.650 5.310 4.660 -0.000 0.000 0.315 199 W C 0.016 176.558 176.519 0.038 0.000 1.087 199 W CA -0.366 57.010 57.345 0.052 0.000 1.205 199 W CB 1.643 31.130 29.460 0.046 0.000 1.288 199 W HN 0.737 nan 8.180 nan 0.000 0.504 200 V N 0.000 120.030 119.914 0.193 0.000 2.409 200 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 200 V CA 0.000 62.376 62.300 0.127 0.000 1.235 200 V CB 0.000 31.859 31.823 0.060 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556