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 2qgu_1_A DATA FIRST_RESID 29 DATA SEQUENCE ADAQATVKTA VDDVLATIKG DPDLRGGNLQ KVFQLVDQKI VPRADFKRTT DATA SEQUENCE QIAXGRFWSQ ATPEQQQQIQ DGFKSLLIRT YAGALANVRN QTVAYKPFRA DATA SEQUENCE AADDTDVVVR STVNNNGEPV ALDYRVEKSP NGWKVYDINI SGLWLSETYK DATA SEQUENCE NQFADVISKR GGVGGLVQFL DERNAQLAK 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.594 177.584 0.017 0.000 1.274 29 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 29 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 30 D N 1.594 121.900 120.400 -0.156 0.000 2.478 30 D HA 0.632 5.272 4.640 0.000 0.000 0.274 30 D C 1.416 177.151 176.300 -0.942 0.000 1.234 30 D CA 0.160 53.935 54.000 -0.376 0.000 1.069 30 D CB 0.353 40.926 40.800 -0.380 0.000 1.113 30 D HN 0.800 nan 8.370 nan 0.000 0.571 31 A N -0.811 120.997 122.820 -1.687 0.000 1.877 31 A HA -0.255 4.065 4.320 0.000 0.000 0.216 31 A C 2.161 179.223 177.584 -0.869 0.000 1.186 31 A CA 2.342 53.392 52.037 -1.644 0.000 0.620 31 A CB -1.185 16.755 19.000 -1.767 0.000 0.822 31 A HN 0.693 nan 8.150 nan 0.000 0.443 32 Q N -0.783 118.483 119.800 -0.890 0.000 2.119 32 Q HA -0.015 4.325 4.340 0.000 0.000 0.201 32 Q C 2.111 177.782 176.000 -0.547 0.000 0.972 32 Q CA 1.525 56.957 55.803 -0.618 0.000 0.847 32 Q CB -0.360 28.036 28.738 -0.570 0.000 0.903 32 Q HN 0.608 nan 8.270 nan 0.000 0.433 33 A N -0.382 122.148 122.820 -0.484 0.000 1.902 33 A HA -0.172 4.148 4.320 0.000 0.000 0.217 33 A C 2.220 179.625 177.584 -0.300 0.000 1.181 33 A CA 1.865 53.690 52.037 -0.353 0.000 0.623 33 A CB -0.976 17.866 19.000 -0.262 0.000 0.818 33 A HN 0.464 nan 8.150 nan 0.000 0.443 34 T N -0.276 114.103 114.554 -0.293 0.000 2.708 34 T HA -0.128 4.222 4.350 0.000 0.000 0.266 34 T C 1.901 176.470 174.700 -0.219 0.000 1.037 34 T CA 1.663 63.649 62.100 -0.190 0.000 1.146 34 T CB -0.471 68.333 68.868 -0.107 0.000 0.865 34 T HN 0.156 nan 8.240 nan 0.000 0.435 35 V N 1.579 121.308 119.914 -0.309 0.000 2.295 35 V HA -0.183 3.937 4.120 0.000 0.000 0.246 35 V C 2.526 178.423 176.094 -0.328 0.000 1.049 35 V CA 1.757 63.838 62.300 -0.365 0.000 1.024 35 V CB -0.559 31.000 31.823 -0.439 0.000 0.648 35 V HN 0.440 nan 8.190 nan 0.000 0.447 36 K N -0.240 119.891 120.400 -0.447 0.000 2.032 36 K HA -0.215 4.105 4.320 0.000 0.000 0.209 36 K C 2.190 178.683 176.600 -0.178 0.000 1.048 36 K CA 2.141 58.181 56.287 -0.413 0.000 0.927 36 K CB -0.359 31.761 32.500 -0.634 0.000 0.712 36 K HN 0.513 nan 8.250 nan 0.000 0.441 37 T N 0.743 115.190 114.554 -0.178 0.000 2.708 37 T HA -0.145 4.205 4.350 0.000 0.000 0.266 37 T C 1.862 176.515 174.700 -0.078 0.000 1.037 37 T CA 1.413 63.449 62.100 -0.107 0.000 1.146 37 T CB -0.319 68.489 68.868 -0.099 0.000 0.865 37 T HN 0.436 nan 8.240 nan 0.000 0.435 38 A N 0.907 123.670 122.820 -0.096 0.000 1.877 38 A HA -0.037 4.283 4.320 0.000 0.000 0.216 38 A C 2.598 180.149 177.584 -0.055 0.000 1.186 38 A CA 1.373 53.366 52.037 -0.074 0.000 0.620 38 A CB -1.005 17.940 19.000 -0.092 0.000 0.822 38 A HN 0.350 nan 8.150 nan 0.000 0.443 39 V N 0.659 120.537 119.914 -0.060 0.000 2.343 39 V HA -0.227 3.893 4.120 0.000 0.000 0.247 39 V C 2.136 178.238 176.094 0.015 0.000 1.051 39 V CA 2.239 64.535 62.300 -0.005 0.000 1.036 39 V CB -0.828 31.025 31.823 0.050 0.000 0.654 39 V HN 0.483 nan 8.190 nan 0.000 0.451 40 D N -0.147 120.261 120.400 0.013 0.000 2.144 40 D HA -0.180 4.460 4.640 0.000 0.000 0.199 40 D C 1.949 178.249 176.300 -0.000 0.000 0.984 40 D CA 1.513 55.520 54.000 0.012 0.000 0.834 40 D CB -0.300 40.502 40.800 0.003 0.000 0.955 40 D HN 0.426 nan 8.370 nan 0.000 0.465 41 D N 0.084 120.478 120.400 -0.011 0.000 2.097 41 D HA -0.114 4.526 4.640 0.000 0.000 0.195 41 D C 2.140 178.436 176.300 -0.007 0.000 0.989 41 D CA 0.521 54.515 54.000 -0.011 0.000 0.827 41 D CB -0.065 40.724 40.800 -0.018 0.000 0.966 41 D HN -0.034 nan 8.370 nan 0.000 0.456 42 V N 0.687 120.597 119.914 -0.007 0.000 2.255 42 V HA -0.253 3.867 4.120 0.000 0.000 0.247 42 V C 2.778 178.872 176.094 0.001 0.000 1.051 42 V CA 1.442 63.739 62.300 -0.005 0.000 1.018 42 V CB -0.552 31.268 31.823 -0.006 0.000 0.641 42 V HN 0.278 nan 8.190 nan 0.000 0.445 43 L N -0.090 121.135 121.223 0.005 0.000 2.017 43 L HA -0.168 4.172 4.340 0.000 0.000 0.208 43 L C 2.733 179.606 176.870 0.005 0.000 1.073 43 L CA 1.679 56.523 54.840 0.007 0.000 0.745 43 L CB -0.838 41.228 42.059 0.011 0.000 0.894 43 L HN 0.369 nan 8.230 nan 0.000 0.432 44 A N -0.462 122.361 122.820 0.004 0.000 1.902 44 A HA -0.190 4.130 4.320 0.000 0.000 0.217 44 A C 2.360 179.946 177.584 0.003 0.000 1.181 44 A CA 2.285 54.324 52.037 0.003 0.000 0.623 44 A CB -0.902 18.099 19.000 0.001 0.000 0.818 44 A HN 0.403 nan 8.150 nan 0.000 0.443 45 T N 0.489 115.044 114.554 0.002 0.000 2.708 45 T HA -0.115 4.235 4.350 0.000 0.000 0.266 45 T C 1.804 176.507 174.700 0.006 0.000 1.037 45 T CA 1.589 63.691 62.100 0.004 0.000 1.146 45 T CB -0.449 68.420 68.868 0.003 0.000 0.865 45 T HN 0.437 nan 8.240 nan 0.000 0.435 46 I N 0.815 121.389 120.570 0.006 0.000 2.163 46 I HA -0.202 3.968 4.170 0.000 0.000 0.243 46 I C 2.509 178.631 176.117 0.008 0.000 1.085 46 I CA 1.439 62.744 61.300 0.008 0.000 1.347 46 I CB -0.332 37.673 38.000 0.008 0.000 1.044 46 I HN 0.183 nan 8.210 nan 0.000 0.408 47 K N 0.603 121.007 120.400 0.006 0.000 2.209 47 K HA -0.091 4.229 4.320 0.000 0.000 0.204 47 K C 1.925 178.528 176.600 0.006 0.000 1.048 47 K CA 1.294 57.584 56.287 0.006 0.000 0.940 47 K CB -0.326 32.177 32.500 0.005 0.000 0.729 47 K HN 0.454 nan 8.250 nan 0.000 0.451 48 G N 0.353 109.157 108.800 0.005 0.000 2.985 48 G HA2 -0.107 3.853 3.960 0.000 0.000 0.209 48 G HA3 -0.107 3.853 3.960 0.000 0.000 0.209 48 G C -0.272 174.632 174.900 0.006 0.000 1.165 48 G CA -0.071 45.032 45.100 0.005 0.000 0.776 48 G HN 0.097 nan 8.290 nan 0.000 0.541 49 D N -0.128 120.277 120.400 0.008 0.000 2.446 49 D HA 0.294 4.934 4.640 0.000 0.000 0.251 49 D C -1.525 174.781 176.300 0.010 0.000 1.137 49 D CA -2.227 51.779 54.000 0.010 0.000 0.890 49 D CB 2.190 42.997 40.800 0.012 0.000 1.071 49 D HN -0.062 nan 8.370 nan 0.000 0.528 50 P HA -0.081 nan 4.420 nan 0.000 0.220 50 P C 0.645 177.952 177.300 0.011 0.000 1.148 50 P CA 0.734 63.839 63.100 0.009 0.000 0.803 50 P CB 0.659 32.364 31.700 0.008 0.000 0.782 51 D N -0.253 120.155 120.400 0.012 0.000 2.117 51 D HA -0.089 4.551 4.640 0.000 0.000 0.198 51 D C 2.120 178.431 176.300 0.019 0.000 0.982 51 D CA 0.684 54.693 54.000 0.014 0.000 0.828 51 D CB -0.751 40.058 40.800 0.014 0.000 0.967 51 D HN 0.165 nan 8.370 nan 0.000 0.464 52 L N 0.723 121.958 121.223 0.020 0.000 2.017 52 L HA -0.131 4.209 4.340 0.000 0.000 0.208 52 L C 2.462 179.345 176.870 0.023 0.000 1.073 52 L CA 1.263 56.118 54.840 0.025 0.000 0.745 52 L CB 0.034 42.107 42.059 0.023 0.000 0.894 52 L HN -0.129 nan 8.230 nan 0.000 0.432 53 R N -0.605 119.906 120.500 0.018 0.000 2.152 53 R HA -0.109 4.231 4.340 0.000 0.000 0.232 53 R C 1.986 178.296 176.300 0.016 0.000 1.117 53 R CA 0.985 57.095 56.100 0.016 0.000 0.981 53 R CB -0.585 29.722 30.300 0.013 0.000 0.870 53 R HN 0.519 nan 8.270 nan 0.000 0.451 54 G N -0.674 108.136 108.800 0.016 0.000 2.744 54 G HA2 0.073 4.033 3.960 0.000 0.000 0.211 54 G HA3 0.073 4.033 3.960 0.000 0.000 0.211 54 G C 0.796 175.707 174.900 0.018 0.000 1.143 54 G CA 0.521 45.630 45.100 0.015 0.000 0.788 54 G HN 0.473 nan 8.290 nan 0.000 0.534 55 G N -0.287 108.527 108.800 0.023 0.000 2.131 55 G HA2 -0.275 3.686 3.960 0.000 0.000 0.201 55 G HA3 -0.275 3.686 3.960 0.000 0.000 0.201 55 G C 0.120 175.041 174.900 0.035 0.000 1.000 55 G CA 0.005 45.122 45.100 0.029 0.000 0.680 55 G HN 0.551 nan 8.290 nan 0.000 0.514 56 N N 0.755 119.475 118.700 0.034 0.000 2.416 56 N HA 0.196 4.936 4.740 0.000 0.000 0.271 56 N C 1.539 177.086 175.510 0.062 0.000 1.245 56 N CA -0.046 53.026 53.050 0.037 0.000 0.940 56 N CB 0.790 39.295 38.487 0.030 0.000 1.175 56 N HN 0.279 nan 8.380 nan 0.000 0.483 57 L N 4.566 125.832 121.223 0.071 0.000 2.056 57 L HA -0.127 4.213 4.340 0.000 0.000 0.207 57 L C 2.302 179.283 176.870 0.184 0.000 1.078 57 L CA 1.751 56.673 54.840 0.136 0.000 0.749 57 L CB -0.651 41.481 42.059 0.122 0.000 0.901 57 L HN 0.632 nan 8.230 nan 0.000 0.433 58 Q N 0.107 119.950 119.800 0.071 0.000 2.096 58 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 58 Q C 2.149 178.216 176.000 0.112 0.000 0.982 58 Q CA 2.078 57.907 55.803 0.042 0.000 0.850 58 Q CB -0.162 28.567 28.738 -0.015 0.000 0.901 58 Q HN 0.503 nan 8.270 nan 0.000 0.422 59 K N -0.974 119.478 120.400 0.087 0.000 2.148 59 K HA -0.056 4.264 4.320 0.000 0.000 0.204 59 K C 1.962 178.617 176.600 0.092 0.000 1.050 59 K CA 1.147 57.480 56.287 0.076 0.000 0.942 59 K CB 0.042 32.570 32.500 0.048 0.000 0.724 59 K HN 0.076 nan 8.250 nan 0.000 0.446 60 V N 0.761 120.746 119.914 0.119 0.000 2.358 60 V HA -0.211 3.909 4.120 0.000 0.000 0.246 60 V C 1.874 178.007 176.094 0.066 0.000 1.047 60 V CA 1.634 63.982 62.300 0.080 0.000 1.035 60 V CB -0.505 31.361 31.823 0.072 0.000 0.658 60 V HN 0.178 nan 8.190 nan 0.000 0.452 61 F N 0.373 120.316 119.950 -0.012 0.000 2.126 61 F HA -0.256 4.271 4.527 0.000 0.000 0.299 61 F C 2.685 178.473 175.800 -0.020 0.000 1.096 61 F CA 1.991 59.979 58.000 -0.021 0.000 1.255 61 F CB -0.308 38.681 39.000 -0.019 0.000 0.997 61 F HN 0.147 nan 8.300 nan 0.000 0.479 62 Q N -0.282 119.623 119.800 0.175 0.000 2.124 62 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 62 Q C 2.179 178.205 176.000 0.044 0.000 0.977 62 Q CA 1.482 57.340 55.803 0.090 0.000 0.850 62 Q CB -0.422 28.358 28.738 0.070 0.000 0.901 62 Q HN 0.414 nan 8.270 nan 0.000 0.429 63 L N 0.147 121.389 121.223 0.032 0.000 2.012 63 L HA -0.188 4.152 4.340 0.000 0.000 0.210 63 L C 2.072 178.930 176.870 -0.019 0.000 1.073 63 L CA 1.541 56.384 54.840 0.005 0.000 0.748 63 L CB -0.446 41.614 42.059 0.002 0.000 0.891 63 L HN -0.003 nan 8.230 nan 0.000 0.431 64 V N -0.097 119.787 119.914 -0.050 0.000 2.295 64 V HA -0.271 3.849 4.120 0.000 0.000 0.246 64 V C 2.299 178.355 176.094 -0.063 0.000 1.049 64 V CA 1.982 64.227 62.300 -0.092 0.000 1.024 64 V CB -0.850 30.857 31.823 -0.194 0.000 0.648 64 V HN 0.471 nan 8.190 nan 0.000 0.447 65 D N -0.371 120.011 120.400 -0.030 0.000 2.144 65 D HA -0.173 4.467 4.640 0.000 0.000 0.199 65 D C 2.349 178.650 176.300 0.002 0.000 0.984 65 D CA 1.345 55.343 54.000 -0.004 0.000 0.834 65 D CB -0.104 40.715 40.800 0.032 0.000 0.955 65 D HN 0.545 nan 8.370 nan 0.000 0.465 66 Q N -0.543 119.260 119.800 0.004 0.000 2.250 66 Q HA 0.043 4.383 4.340 0.000 0.000 0.200 66 Q C 1.535 177.534 176.000 -0.001 0.000 0.941 66 Q CA 0.639 56.446 55.803 0.006 0.000 0.872 66 Q CB 0.437 29.180 28.738 0.010 0.000 0.965 66 Q HN 0.018 nan 8.270 nan 0.000 0.480 67 K N -0.479 119.916 120.400 -0.008 0.000 2.367 67 K HA 0.236 4.556 4.320 0.000 0.000 0.195 67 K C 1.430 178.020 176.600 -0.018 0.000 1.060 67 K CA 0.413 56.693 56.287 -0.012 0.000 1.022 67 K CB 1.136 33.629 32.500 -0.012 0.000 0.894 67 K HN 0.189 nan 8.250 nan 0.000 0.540 68 I N -0.460 120.096 120.570 -0.023 0.000 3.366 68 I HA -0.056 4.114 4.170 0.000 0.000 0.267 68 I C 1.951 178.063 176.117 -0.008 0.000 1.149 68 I CA 0.163 61.449 61.300 -0.023 0.000 1.436 68 I CB 0.002 37.975 38.000 -0.044 0.000 1.379 68 I HN -0.301 nan 8.210 nan 0.000 0.460 69 V N 2.508 122.411 119.914 -0.017 0.000 2.278 69 V HA -0.200 3.920 4.120 0.000 0.000 0.251 69 V C -0.532 175.581 176.094 0.031 0.000 1.062 69 V CA 2.374 64.676 62.300 0.005 0.000 1.038 69 V CB -1.880 29.940 31.823 -0.005 0.000 0.646 69 V HN 0.302 nan 8.190 nan 0.000 0.447 70 P HA -0.086 nan 4.420 nan 0.000 0.225 70 P C 1.130 178.452 177.300 0.036 0.000 1.148 70 P CA 1.053 64.170 63.100 0.028 0.000 0.779 70 P CB -0.012 31.699 31.700 0.018 0.000 0.780 71 R N -1.347 119.175 120.500 0.036 0.000 2.509 71 R HA 0.512 4.852 4.340 0.000 0.000 0.300 71 R C 0.475 176.820 176.300 0.076 0.000 0.985 71 R CA -0.277 55.851 56.100 0.046 0.000 1.092 71 R CB 0.236 30.544 30.300 0.014 0.000 1.237 71 R HN 0.082 nan 8.270 nan 0.000 0.546 72 A N 0.476 123.350 122.820 0.090 0.000 2.430 72 A HA 0.521 4.841 4.320 0.000 0.000 0.300 72 A C -1.221 176.455 177.584 0.153 0.000 1.124 72 A CA -0.561 51.558 52.037 0.136 0.000 0.766 72 A CB 1.685 20.765 19.000 0.134 0.000 1.328 72 A HN -0.019 nan 8.150 nan 0.000 0.424 73 D N 0.637 121.154 120.400 0.195 0.000 2.441 73 D HA 0.265 4.905 4.640 0.000 0.000 0.287 73 D C -0.183 176.230 176.300 0.188 0.000 1.198 73 D CA -0.379 53.717 54.000 0.160 0.000 0.894 73 D CB -0.022 40.840 40.800 0.105 0.000 1.070 73 D HN 0.286 nan 8.370 nan 0.000 0.499 74 F N 2.228 122.214 119.950 0.059 0.000 2.407 74 F HA 0.079 4.606 4.527 -0.000 0.000 0.299 74 F C 2.104 177.943 175.800 0.066 0.000 1.097 74 F CA 0.961 58.990 58.000 0.049 0.000 1.422 74 F CB 0.263 39.268 39.000 0.008 0.000 1.067 74 F HN 0.229 nan 8.300 nan 0.000 0.539 75 K N 0.345 120.783 120.400 0.064 0.000 2.057 75 K HA -0.241 4.079 4.320 0.000 0.000 0.207 75 K C 2.445 178.903 176.600 -0.236 0.000 1.049 75 K CA 1.501 57.768 56.287 -0.034 0.000 0.931 75 K CB -0.202 32.321 32.500 0.039 0.000 0.714 75 K HN 0.209 nan 8.250 nan 0.000 0.440 76 R N 0.067 120.455 120.500 -0.187 0.000 2.081 76 R HA -0.108 4.232 4.340 0.000 0.000 0.235 76 R C 1.903 178.083 176.300 -0.201 0.000 1.131 76 R CA 2.172 58.122 56.100 -0.250 0.000 0.960 76 R CB -0.379 29.774 30.300 -0.244 0.000 0.856 76 R HN 0.219 nan 8.270 nan 0.000 0.436 77 T N -0.150 114.314 114.554 -0.150 0.000 2.699 77 T HA -0.148 4.202 4.350 0.000 0.000 0.268 77 T C 1.729 176.356 174.700 -0.121 0.000 1.036 77 T CA 1.998 64.014 62.100 -0.140 0.000 1.147 77 T CB -0.435 68.214 68.868 -0.364 0.000 0.862 77 T HN 0.378 nan 8.240 nan 0.000 0.446 78 T N 2.098 116.498 114.554 -0.256 0.000 2.777 78 T HA -0.082 4.268 4.350 0.000 0.000 0.266 78 T C 2.180 176.860 174.700 -0.032 0.000 1.040 78 T CA 0.997 63.119 62.100 0.035 0.000 1.141 78 T CB -0.284 68.662 68.868 0.131 0.000 0.868 78 T HN 0.471 nan 8.240 nan 0.000 0.444 79 Q N 0.316 119.856 119.800 -0.434 0.000 2.061 79 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 79 Q C 2.349 178.216 176.000 -0.221 0.000 0.984 79 Q CA 1.356 56.754 55.803 -0.676 0.000 0.846 79 Q CB -0.418 27.694 28.738 -1.044 0.000 0.902 79 Q HN 0.520 nan 8.270 nan 0.000 0.421 80 I N 0.790 121.274 120.570 -0.144 0.000 2.179 80 I HA -0.206 3.964 4.170 0.000 0.000 0.242 80 I C 1.422 177.565 176.117 0.043 0.000 1.088 80 I CA 0.276 61.553 61.300 -0.037 0.000 1.357 80 I CB -0.456 37.547 38.000 0.005 0.000 1.051 80 I HN 0.108 nan 8.210 nan 0.000 0.409 84 R N -0.077 120.322 120.500 -0.169 0.000 2.285 84 R HA 0.153 4.493 4.340 0.000 0.000 0.213 84 R C 1.425 177.548 176.300 -0.294 0.000 1.068 84 R CA 1.580 57.509 56.100 -0.285 0.000 1.004 84 R CB -0.421 29.620 30.300 -0.432 0.000 0.873 84 R HN 0.274 nan 8.270 nan 0.000 0.467 85 F N -0.392 119.631 119.950 0.122 0.000 2.743 85 F HA 0.084 4.611 4.527 0.000 0.000 0.297 85 F C 2.189 178.065 175.800 0.127 0.000 1.131 85 F CA -0.481 57.578 58.000 0.098 0.000 1.426 85 F CB -0.464 38.581 39.000 0.075 0.000 1.116 85 F HN 0.102 nan 8.300 nan 0.000 0.583 86 W N 1.983 123.365 121.300 0.137 0.000 2.335 86 W HA -0.285 4.375 4.660 0.000 0.000 0.311 86 W C 2.293 178.850 176.519 0.063 0.000 1.213 86 W CA 2.327 59.728 57.345 0.093 0.000 1.274 86 W CB -0.553 28.944 29.460 0.061 0.000 1.148 86 W HN 0.195 nan 8.180 nan 0.000 0.498 87 S N 0.381 116.140 115.700 0.099 0.000 2.447 87 S HA -0.235 4.236 4.470 0.000 0.000 0.233 87 S C 1.657 176.218 174.600 -0.065 0.000 1.006 87 S CA 1.350 59.536 58.200 -0.023 0.000 0.957 87 S CB -0.694 62.546 63.200 0.067 0.000 0.773 87 S HN 0.500 nan 8.310 nan 0.000 0.507 88 Q N 0.966 120.764 119.800 -0.003 0.000 2.297 88 Q HA 0.258 4.598 4.340 0.000 0.000 0.204 88 Q C 0.898 176.872 176.000 -0.043 0.000 0.962 88 Q CA 0.730 56.542 55.803 0.015 0.000 0.879 88 Q CB -0.210 28.603 28.738 0.125 0.000 0.947 88 Q HN 0.759 nan 8.270 nan 0.000 0.462 89 A N 1.354 124.102 122.820 -0.120 0.000 2.354 89 A HA 0.279 4.599 4.320 0.000 0.000 0.269 89 A C 0.408 177.864 177.584 -0.213 0.000 1.109 89 A CA -0.443 51.491 52.037 -0.171 0.000 0.800 89 A CB 0.292 19.148 19.000 -0.239 0.000 1.045 89 A HN 0.292 nan 8.150 nan 0.000 0.489 90 T N 0.661 115.126 114.554 -0.147 0.000 2.795 90 T HA 0.241 4.591 4.350 0.000 0.000 0.314 90 T C -1.792 172.805 174.700 -0.171 0.000 1.069 90 T CA -0.689 61.333 62.100 -0.130 0.000 1.071 90 T CB 0.179 68.999 68.868 -0.080 0.000 0.988 90 T HN 0.366 nan 8.240 nan 0.000 0.543 91 P HA -0.068 nan 4.420 nan 0.000 0.216 91 P C 1.277 178.525 177.300 -0.087 0.000 1.150 91 P CA 1.050 64.077 63.100 -0.122 0.000 0.837 91 P CB 0.040 31.703 31.700 -0.061 0.000 0.786 92 E N -0.447 119.716 120.200 -0.061 0.000 2.072 92 E HA -0.178 4.172 4.350 0.000 0.000 0.191 92 E C 2.194 178.771 176.600 -0.037 0.000 0.985 92 E CA 1.158 57.538 56.400 -0.033 0.000 0.801 92 E CB -0.831 28.854 29.700 -0.024 0.000 0.750 92 E HN 0.358 nan 8.360 nan 0.000 0.452 93 Q N 0.250 120.010 119.800 -0.067 0.000 2.124 93 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 93 Q C 2.249 178.203 176.000 -0.077 0.000 0.977 93 Q CA 1.368 57.130 55.803 -0.068 0.000 0.850 93 Q CB -0.100 28.585 28.738 -0.087 0.000 0.901 93 Q HN 0.386 nan 8.270 nan 0.000 0.429 94 Q N 0.027 119.726 119.800 -0.168 0.000 2.096 94 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 94 Q C 2.103 178.133 176.000 0.049 0.000 0.982 94 Q CA 1.430 57.104 55.803 -0.216 0.000 0.850 94 Q CB -0.051 28.343 28.738 -0.573 0.000 0.901 94 Q HN 0.218 nan 8.270 nan 0.000 0.422 95 Q N 0.826 120.655 119.800 0.048 0.000 2.079 95 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 95 Q C 1.823 177.896 176.000 0.122 0.000 0.974 95 Q CA 1.698 57.568 55.803 0.111 0.000 0.840 95 Q CB 0.043 28.828 28.738 0.078 0.000 0.898 95 Q HN 0.359 nan 8.270 nan 0.000 0.430 96 Q N -0.469 119.377 119.800 0.077 0.000 2.084 96 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 96 Q C 2.117 178.185 176.000 0.114 0.000 0.978 96 Q CA 1.574 57.424 55.803 0.078 0.000 0.844 96 Q CB -0.138 28.622 28.738 0.038 0.000 0.898 96 Q HN 0.442 nan 8.270 nan 0.000 0.426 97 I N 0.572 121.211 120.570 0.115 0.000 2.202 97 I HA -0.301 3.869 4.170 0.000 0.000 0.242 97 I C 2.402 178.707 176.117 0.314 0.000 1.091 97 I CA 1.205 62.595 61.300 0.151 0.000 1.368 97 I CB -0.245 37.811 38.000 0.095 0.000 1.058 97 I HN 0.248 nan 8.210 nan 0.000 0.410 98 Q N 0.569 120.584 119.800 0.358 0.000 2.077 98 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 98 Q C 1.851 178.124 176.000 0.456 0.000 0.989 98 Q CA 1.975 58.059 55.803 0.469 0.000 0.853 98 Q CB -0.168 28.812 28.738 0.403 0.000 0.907 98 Q HN 0.483 nan 8.270 nan 0.000 0.418 99 D N -0.565 120.013 120.400 0.297 0.000 2.117 99 D HA -0.100 4.540 4.640 0.000 0.000 0.198 99 D C 1.845 178.281 176.300 0.226 0.000 0.982 99 D CA 1.419 55.553 54.000 0.224 0.000 0.828 99 D CB -0.549 40.347 40.800 0.159 0.000 0.967 99 D HN 0.387 nan 8.370 nan 0.000 0.464 100 G N 0.006 108.945 108.800 0.231 0.000 2.408 100 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 100 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 100 G C 1.410 176.498 174.900 0.314 0.000 1.150 100 G CA 0.115 45.342 45.100 0.211 0.000 0.776 100 G HN 0.167 nan 8.290 nan 0.000 0.542 101 F N 1.806 121.895 119.950 0.231 0.000 2.113 101 F HA 0.054 4.581 4.527 0.000 0.000 0.297 101 F C 2.444 178.410 175.800 0.276 0.000 1.103 101 F CA 1.528 59.720 58.000 0.319 0.000 1.248 101 F CB -0.457 38.816 39.000 0.455 0.000 0.999 101 F HN 0.175 nan 8.300 nan 0.000 0.475 102 K N -0.339 120.183 120.400 0.204 0.000 2.032 102 K HA -0.211 4.109 4.320 0.000 0.000 0.209 102 K C 2.519 179.001 176.600 -0.197 0.000 1.048 102 K CA 1.734 57.807 56.287 -0.358 0.000 0.927 102 K CB -0.596 31.666 32.500 -0.397 0.000 0.712 102 K HN 0.282 nan 8.250 nan 0.000 0.441 103 S N 0.876 116.599 115.700 0.039 0.000 2.370 103 S HA -0.173 4.297 4.470 0.000 0.000 0.226 103 S C 1.991 176.644 174.600 0.089 0.000 1.033 103 S CA 1.348 59.639 58.200 0.152 0.000 1.011 103 S CB -0.371 63.002 63.200 0.287 0.000 0.852 103 S HN 0.458 nan 8.310 nan 0.000 0.457 104 L N 0.915 122.207 121.223 0.115 0.000 1.989 104 L HA -0.090 4.250 4.340 0.000 0.000 0.211 104 L C 2.346 179.235 176.870 0.033 0.000 1.071 104 L CA 1.773 56.681 54.840 0.112 0.000 0.749 104 L CB -0.370 41.823 42.059 0.223 0.000 0.890 104 L HN 0.396 nan 8.230 nan 0.000 0.431 105 L N -0.448 120.761 121.223 -0.023 0.000 2.046 105 L HA -0.260 4.080 4.340 0.000 0.000 0.208 105 L C 2.543 179.396 176.870 -0.028 0.000 1.077 105 L CA 1.527 56.356 54.840 -0.020 0.000 0.747 105 L CB -0.537 41.458 42.059 -0.107 0.000 0.896 105 L HN 0.332 nan 8.230 nan 0.000 0.432 106 I N -0.386 120.064 120.570 -0.201 0.000 2.179 106 I HA -0.293 3.877 4.170 0.000 0.000 0.242 106 I C 2.751 178.765 176.117 -0.172 0.000 1.088 106 I CA 1.352 62.462 61.300 -0.317 0.000 1.357 106 I CB -0.343 37.136 38.000 -0.868 0.000 1.051 106 I HN 0.200 nan 8.210 nan 0.000 0.409 107 R N 0.074 120.522 120.500 -0.086 0.000 2.120 107 R HA -0.116 4.224 4.340 0.000 0.000 0.234 107 R C 2.299 178.571 176.300 -0.047 0.000 1.123 107 R CA 1.817 57.929 56.100 0.019 0.000 0.975 107 R CB -0.590 29.765 30.300 0.092 0.000 0.866 107 R HN 0.349 nan 8.270 nan 0.000 0.446 108 T N -0.150 114.325 114.554 -0.131 0.000 2.777 108 T HA -0.128 4.222 4.350 0.000 0.000 0.266 108 T C 0.856 175.306 174.700 -0.416 0.000 1.040 108 T CA 1.303 63.212 62.100 -0.319 0.000 1.141 108 T CB -0.141 68.429 68.868 -0.497 0.000 0.868 108 T HN 0.265 nan 8.240 nan 0.000 0.444 109 Y N 0.250 120.543 120.300 -0.012 0.000 2.458 109 Y HA 0.586 5.136 4.550 0.000 0.000 0.256 109 Y C 2.106 177.990 175.900 -0.028 0.000 1.159 109 Y CA -0.784 57.305 58.100 -0.019 0.000 1.261 109 Y CB -0.482 37.959 38.460 -0.031 0.000 1.119 109 Y HN 0.154 nan 8.280 nan 0.000 0.524 110 A N 0.366 123.222 122.820 0.059 0.000 1.940 110 A HA -0.126 4.194 4.320 0.000 0.000 0.219 110 A C 2.559 180.173 177.584 0.049 0.000 1.176 110 A CA 1.921 53.983 52.037 0.043 0.000 0.631 110 A CB -1.207 17.818 19.000 0.042 0.000 0.814 110 A HN 0.478 nan 8.150 nan 0.000 0.446 111 G N -0.516 108.310 108.800 0.043 0.000 2.421 111 G HA2 -0.005 3.955 3.960 0.000 0.000 0.216 111 G HA3 -0.005 3.955 3.960 0.000 0.000 0.216 111 G C 1.768 176.697 174.900 0.048 0.000 1.171 111 G CA 1.477 46.599 45.100 0.038 0.000 0.775 111 G HN 0.811 nan 8.290 nan 0.000 0.543 112 A N 0.484 123.349 122.820 0.074 0.000 1.902 112 A HA 0.083 4.403 4.320 0.000 0.000 0.217 112 A C 2.458 180.073 177.584 0.052 0.000 1.181 112 A CA 1.343 53.425 52.037 0.075 0.000 0.623 112 A CB -0.394 18.682 19.000 0.127 0.000 0.818 112 A HN 0.362 nan 8.150 nan 0.000 0.443 113 L N -0.898 120.358 121.223 0.055 0.000 2.027 113 L HA -0.161 4.179 4.340 0.000 0.000 0.206 113 L C 3.071 179.956 176.870 0.025 0.000 1.074 113 L CA 1.072 55.930 54.840 0.031 0.000 0.745 113 L CB -0.544 41.530 42.059 0.025 0.000 0.898 113 L HN 0.416 nan 8.230 nan 0.000 0.433 114 A N -0.062 122.776 122.820 0.029 0.000 2.019 114 A HA -0.169 4.151 4.320 0.000 0.000 0.219 114 A C 1.836 179.433 177.584 0.020 0.000 1.164 114 A CA 1.599 53.651 52.037 0.025 0.000 0.644 114 A CB -0.473 18.544 19.000 0.028 0.000 0.805 114 A HN 0.432 nan 8.150 nan 0.000 0.449 115 N N -0.133 118.580 118.700 0.021 0.000 2.461 115 N HA 0.061 4.801 4.740 0.000 0.000 0.188 115 N C 0.127 175.644 175.510 0.013 0.000 1.134 115 N CA 0.099 53.159 53.050 0.017 0.000 0.878 115 N CB -0.124 38.374 38.487 0.018 0.000 0.972 115 N HN 0.218 nan 8.380 nan 0.000 0.456 116 V N 1.881 121.802 119.914 0.012 0.000 2.617 116 V HA -0.038 4.082 4.120 0.000 0.000 0.304 116 V C 1.278 177.376 176.094 0.007 0.000 1.040 116 V CA 0.606 62.911 62.300 0.008 0.000 1.149 116 V CB 1.020 32.848 31.823 0.008 0.000 0.914 116 V HN 0.220 nan 8.190 nan 0.000 0.487 117 R N 3.380 123.883 120.500 0.004 0.000 3.275 117 R HA 0.211 4.551 4.340 0.000 0.000 0.154 117 R C 0.840 177.141 176.300 0.002 0.000 0.843 117 R CA 0.508 56.610 56.100 0.003 0.000 1.027 117 R CB -0.042 30.260 30.300 0.003 0.000 1.423 117 R HN 0.710 nan 8.270 nan 0.000 0.530 118 N N 0.575 119.275 118.700 -0.000 0.000 2.170 118 N HA 0.103 4.843 4.740 0.000 0.000 0.222 118 N C -0.640 174.868 175.510 -0.004 0.000 1.218 118 N CA -0.163 52.886 53.050 -0.001 0.000 0.889 118 N CB 0.957 39.442 38.487 -0.002 0.000 1.083 118 N HN -0.041 nan 8.380 nan 0.000 0.520 119 Q N 1.381 121.178 119.800 -0.005 0.000 2.315 119 Q HA 0.095 4.435 4.340 0.000 0.000 0.289 119 Q C 0.279 176.274 176.000 -0.008 0.000 1.044 119 Q CA 0.528 56.325 55.803 -0.009 0.000 0.920 119 Q CB 0.527 29.259 28.738 -0.011 0.000 1.214 119 Q HN 0.275 nan 8.270 nan 0.000 0.392 120 T N -1.878 112.668 114.554 -0.014 0.000 2.930 120 T HA 0.831 5.181 4.350 0.000 0.000 0.290 120 T C -0.640 174.041 174.700 -0.032 0.000 1.052 120 T CA -0.946 61.147 62.100 -0.011 0.000 1.017 120 T CB 1.213 70.077 68.868 -0.007 0.000 1.137 120 T HN 0.246 nan 8.240 nan 0.000 0.511 121 V N 0.584 120.478 119.914 -0.033 0.000 2.735 121 V HA 0.839 4.959 4.120 0.000 0.000 0.310 121 V C -0.049 175.973 176.094 -0.119 0.000 1.061 121 V CA -1.045 61.185 62.300 -0.115 0.000 0.913 121 V CB 1.505 33.240 31.823 -0.147 0.000 1.005 121 V HN 1.372 nan 8.190 nan 0.000 0.428 122 A N 3.284 125.977 122.820 -0.212 0.000 2.355 122 A HA 0.862 5.182 4.320 0.000 0.000 0.317 122 A C -1.502 175.894 177.584 -0.312 0.000 1.094 122 A CA -0.469 51.488 52.037 -0.133 0.000 0.764 122 A CB 0.882 19.844 19.000 -0.064 0.000 1.230 122 A HN 0.715 nan 8.150 nan 0.000 0.448 123 Y N 1.643 121.951 120.300 0.014 0.000 2.323 123 Y HA 0.376 4.926 4.550 -0.000 0.000 0.331 123 Y C 0.855 176.773 175.900 0.030 0.000 1.092 123 Y CA -0.004 58.113 58.100 0.028 0.000 1.150 123 Y CB 1.476 39.947 38.460 0.018 0.000 1.200 123 Y HN 0.619 nan 8.280 nan 0.000 0.472 124 K N 3.827 124.310 120.400 0.139 0.000 2.138 124 K HA 0.286 4.606 4.320 0.000 0.000 0.251 124 K C -2.480 174.205 176.600 0.142 0.000 1.015 124 K CA -1.727 54.621 56.287 0.101 0.000 0.917 124 K CB 0.000 32.536 32.500 0.060 0.000 1.021 124 K HN 0.332 nan 8.250 nan 0.000 0.485 125 P HA -0.099 nan 4.420 nan 0.000 0.265 125 P C -0.871 176.514 177.300 0.142 0.000 1.193 125 P CA 0.162 63.326 63.100 0.107 0.000 0.765 125 P CB 0.225 31.959 31.700 0.056 0.000 0.823 126 F N 3.950 123.908 119.950 0.015 0.000 2.445 126 F HA 0.190 4.717 4.527 -0.000 0.000 0.359 126 F C 1.274 177.074 175.800 0.001 0.000 1.101 126 F CA 0.005 58.004 58.000 -0.002 0.000 1.177 126 F CB 0.588 39.561 39.000 -0.045 0.000 1.110 126 F HN 0.244 nan 8.300 nan 0.000 0.522 127 R N 3.702 123.838 120.500 -0.608 0.000 2.335 127 R HA 0.358 4.698 4.340 0.000 0.000 0.210 127 R C 0.575 176.592 176.300 -0.472 0.000 0.892 127 R CA 0.126 55.994 56.100 -0.387 0.000 1.048 127 R CB 0.249 30.423 30.300 -0.211 0.000 1.067 127 R HN 0.608 nan 8.270 nan 0.000 0.524 128 A N 1.532 123.815 122.820 -0.895 0.000 2.296 128 A HA 0.606 4.926 4.320 0.000 0.000 0.264 128 A C 0.169 177.634 177.584 -0.198 0.000 1.097 128 A CA -0.275 51.470 52.037 -0.486 0.000 0.811 128 A CB 0.267 19.017 19.000 -0.417 0.000 1.072 128 A HN 0.282 nan 8.150 nan 0.000 0.495 129 A N -0.683 122.136 122.820 -0.002 0.000 2.351 129 A HA 0.532 4.852 4.320 0.000 0.000 0.257 129 A C 1.436 179.154 177.584 0.224 0.000 1.087 129 A CA 0.233 52.328 52.037 0.096 0.000 0.798 129 A CB -0.145 18.898 19.000 0.073 0.000 1.033 129 A HN 1.976 nan 8.150 nan 0.000 0.488 130 A N 0.808 123.752 122.820 0.207 0.000 2.019 130 A HA -0.135 4.185 4.320 0.000 0.000 0.219 130 A C 1.471 179.188 177.584 0.222 0.000 1.164 130 A CA 1.879 54.048 52.037 0.220 0.000 0.644 130 A CB -0.451 18.634 19.000 0.141 0.000 0.805 130 A HN 0.887 nan 8.150 nan 0.000 0.449 131 D N -0.470 120.032 120.400 0.170 0.000 2.340 131 D HA -0.016 4.624 4.640 0.000 0.000 0.220 131 D C -0.763 175.631 176.300 0.156 0.000 1.039 131 D CA -0.132 53.952 54.000 0.141 0.000 0.866 131 D CB -0.360 40.492 40.800 0.086 0.000 0.913 131 D HN 0.214 nan 8.370 nan 0.000 0.523 132 D N 1.081 121.604 120.400 0.206 0.000 2.372 132 D HA 0.052 4.692 4.640 0.000 0.000 0.243 132 D C 1.375 177.871 176.300 0.327 0.000 1.121 132 D CA 0.501 54.630 54.000 0.215 0.000 0.898 132 D CB 1.691 42.610 40.800 0.198 0.000 1.202 132 D HN 0.172 nan 8.370 nan 0.000 0.428 133 T N -2.586 112.098 114.554 0.216 0.000 3.040 133 T HA 0.089 4.439 4.350 0.000 0.000 0.266 133 T C 0.128 174.951 174.700 0.204 0.000 1.005 133 T CA -0.359 61.808 62.100 0.112 0.000 0.906 133 T CB 0.548 69.374 68.868 -0.070 0.000 1.082 133 T HN 0.197 nan 8.240 nan 0.000 0.531 134 D N 1.732 122.302 120.400 0.283 0.000 2.386 134 D HA 0.446 5.086 4.640 0.000 0.000 0.247 134 D C -0.647 175.820 176.300 0.279 0.000 1.336 134 D CA -0.263 53.916 54.000 0.298 0.000 0.976 134 D CB 2.060 42.959 40.800 0.166 0.000 1.257 134 D HN 0.292 nan 8.370 nan 0.000 0.570 135 V N 0.231 120.346 119.914 0.335 0.000 3.167 135 V HA 0.777 4.897 4.120 0.000 0.000 0.310 135 V C -0.960 175.244 176.094 0.183 0.000 1.207 135 V CA -0.709 61.733 62.300 0.238 0.000 1.059 135 V CB 2.057 34.094 31.823 0.356 0.000 1.079 135 V HN 0.121 nan 8.190 nan 0.000 0.446 136 V N 1.173 121.175 119.914 0.148 0.000 2.495 136 V HA 0.619 4.739 4.120 0.000 0.000 0.298 136 V C -0.376 175.881 176.094 0.273 0.000 1.031 136 V CA -0.488 61.929 62.300 0.196 0.000 0.871 136 V CB 1.766 33.698 31.823 0.182 0.000 0.988 136 V HN 0.787 nan 8.190 nan 0.000 0.432 137 V N 5.999 126.116 119.914 0.339 0.000 2.417 137 V HA 0.548 4.668 4.120 0.000 0.000 0.291 137 V C 0.043 176.367 176.094 0.382 0.000 1.024 137 V CA -0.707 61.819 62.300 0.377 0.000 0.861 137 V CB 1.658 33.657 31.823 0.293 0.000 0.985 137 V HN 0.808 nan 8.190 nan 0.000 0.436 138 R N 3.045 123.724 120.500 0.297 0.000 2.589 138 R HA 0.808 5.148 4.340 0.000 0.000 0.293 138 R C -0.379 176.001 176.300 0.133 0.000 0.963 138 R CA -0.387 55.816 56.100 0.170 0.000 0.905 138 R CB 2.126 32.480 30.300 0.089 0.000 1.144 138 R HN 0.853 nan 8.270 nan 0.000 0.459 139 S N 0.252 115.942 115.700 -0.016 0.000 2.607 139 S HA 0.546 5.017 4.470 0.000 0.000 0.273 139 S C -0.960 173.519 174.600 -0.202 0.000 1.148 139 S CA -0.760 57.304 58.200 -0.227 0.000 0.833 139 S CB 2.327 65.228 63.200 -0.498 0.000 1.130 139 S HN 0.396 nan 8.310 nan 0.000 0.470 140 T N 1.657 116.068 114.554 -0.237 0.000 2.881 140 T HA 0.532 4.882 4.350 0.000 0.000 0.291 140 T C -0.751 173.852 174.700 -0.163 0.000 0.990 140 T CA -0.504 61.498 62.100 -0.164 0.000 0.976 140 T CB 1.309 70.108 68.868 -0.116 0.000 0.970 140 T HN 0.659 nan 8.240 nan 0.000 0.438 141 V N 3.798 123.635 119.914 -0.128 0.000 2.498 141 V HA 0.316 4.436 4.120 0.000 0.000 0.279 141 V C 0.589 176.641 176.094 -0.071 0.000 1.048 141 V CA -0.873 61.370 62.300 -0.095 0.000 0.967 141 V CB 1.048 32.826 31.823 -0.075 0.000 0.988 141 V HN 0.806 nan 8.190 nan 0.000 0.473 142 N N 4.140 122.807 118.700 -0.056 0.000 2.415 142 N HA 0.051 4.791 4.740 0.000 0.000 0.250 142 N C -0.277 175.214 175.510 -0.031 0.000 1.127 142 N CA 0.042 53.068 53.050 -0.040 0.000 0.945 142 N CB 0.077 38.545 38.487 -0.032 0.000 1.196 142 N HN 0.668 nan 8.380 nan 0.000 0.499 143 N N 3.186 121.868 118.700 -0.030 0.000 2.801 143 N HA 0.189 4.929 4.740 0.000 0.000 0.235 143 N C -0.983 174.516 175.510 -0.017 0.000 1.069 143 N CA -0.352 52.684 53.050 -0.023 0.000 0.946 143 N CB -0.763 37.709 38.487 -0.024 0.000 1.212 143 N HN 0.594 nan 8.380 nan 0.000 0.509 144 N N 2.304 120.995 118.700 -0.014 0.000 2.727 144 N HA -0.229 4.511 4.740 0.000 0.000 0.249 144 N C 0.714 176.217 175.510 -0.012 0.000 1.048 144 N CA 0.781 53.825 53.050 -0.011 0.000 0.714 144 N CB -1.154 37.328 38.487 -0.008 0.000 0.959 144 N HN 0.788 nan 8.380 nan 0.000 0.544 145 G N -0.659 108.132 108.800 -0.016 0.000 2.213 145 G HA2 -0.353 3.607 3.960 0.000 0.000 0.236 145 G HA3 -0.353 3.607 3.960 0.000 0.000 0.236 145 G C -0.218 174.670 174.900 -0.020 0.000 0.991 145 G CA 0.304 45.394 45.100 -0.016 0.000 0.629 145 G HN 0.628 nan 8.290 nan 0.000 0.517 146 E N 1.916 122.103 120.200 -0.022 0.000 2.115 146 E HA 0.498 4.848 4.350 0.000 0.000 0.282 146 E C -2.537 174.043 176.600 -0.035 0.000 0.987 146 E CA -2.328 54.056 56.400 -0.026 0.000 0.797 146 E CB 1.310 30.996 29.700 -0.023 0.000 1.086 146 E HN 0.126 nan 8.360 nan 0.000 0.397 147 P HA 0.007 nan 4.420 nan 0.000 0.267 147 P C -1.076 176.188 177.300 -0.060 0.000 1.209 147 P CA -0.104 62.965 63.100 -0.051 0.000 0.763 147 P CB 0.776 32.446 31.700 -0.049 0.000 0.816 148 V N 3.690 123.561 119.914 -0.072 0.000 2.376 148 V HA 0.502 4.622 4.120 0.000 0.000 0.287 148 V C 0.391 176.416 176.094 -0.115 0.000 1.015 148 V CA -0.974 61.275 62.300 -0.085 0.000 0.834 148 V CB 1.279 33.058 31.823 -0.074 0.000 1.001 148 V HN 0.604 nan 8.190 nan 0.000 0.428 149 A N 6.886 129.628 122.820 -0.131 0.000 2.409 149 A HA 0.727 5.047 4.320 0.000 0.000 0.267 149 A C -0.483 176.965 177.584 -0.227 0.000 1.127 149 A CA 0.007 51.944 52.037 -0.166 0.000 0.795 149 A CB 0.036 18.937 19.000 -0.165 0.000 1.061 149 A HN 0.812 nan 8.150 nan 0.000 0.502 150 L N 3.521 124.592 121.223 -0.253 0.000 2.372 150 L HA 0.405 4.745 4.340 0.000 0.000 0.274 150 L C -1.191 175.386 176.870 -0.487 0.000 0.988 150 L CA -0.763 53.836 54.840 -0.400 0.000 0.833 150 L CB 1.963 43.825 42.059 -0.328 0.000 1.236 150 L HN 0.624 nan 8.230 nan 0.000 0.410 151 D N 1.691 121.711 120.400 -0.633 0.000 2.299 151 D HA 0.588 5.228 4.640 0.000 0.000 0.243 151 D C -1.189 174.786 176.300 -0.543 0.000 0.982 151 D CA -0.102 53.642 54.000 -0.427 0.000 0.924 151 D CB 1.999 42.632 40.800 -0.279 0.000 1.238 151 D HN 0.138 nan 8.370 nan 0.000 0.484 152 Y N -0.330 120.126 120.300 0.260 0.000 2.442 152 Y HA 0.438 4.988 4.550 -0.000 0.000 0.344 152 Y C 0.293 176.333 175.900 0.232 0.000 0.976 152 Y CA -1.010 57.257 58.100 0.278 0.000 1.040 152 Y CB 1.802 40.343 38.460 0.134 0.000 1.228 152 Y HN -0.111 nan 8.280 nan 0.000 0.451 153 R N 1.954 122.512 120.500 0.098 0.000 2.254 153 R HA 0.711 5.051 4.340 0.000 0.000 0.318 153 R C -1.385 174.771 176.300 -0.240 0.000 1.031 153 R CA -0.695 55.201 56.100 -0.340 0.000 0.905 153 R CB 1.167 30.826 30.300 -1.069 0.000 1.050 153 R HN 0.425 nan 8.270 nan 0.000 0.456 154 V N 1.910 121.890 119.914 0.111 0.000 2.588 154 V HA 0.377 4.497 4.120 0.000 0.000 0.304 154 V C -0.385 176.102 176.094 0.656 0.000 1.042 154 V CA -0.888 61.633 62.300 0.368 0.000 0.877 154 V CB 1.793 33.766 31.823 0.250 0.000 0.996 154 V HN 0.751 nan 8.190 nan 0.000 0.425 155 E N 2.918 123.500 120.200 0.636 0.000 2.222 155 E HA 0.421 4.771 4.350 0.000 0.000 0.267 155 E C -0.932 175.666 176.600 -0.003 0.000 0.884 155 E CA -0.901 55.705 56.400 0.344 0.000 0.764 155 E CB 2.008 31.778 29.700 0.117 0.000 1.169 155 E HN 0.657 nan 8.360 nan 0.000 0.413 156 K N 2.877 122.926 120.400 -0.585 0.000 2.273 156 K HA 0.158 4.478 4.320 0.000 0.000 0.287 156 K C -0.443 175.867 176.600 -0.484 0.000 1.089 156 K CA -0.243 55.416 56.287 -1.047 0.000 0.909 156 K CB 0.582 32.099 32.500 -1.638 0.000 1.123 156 K HN 0.536 nan 8.250 nan 0.000 0.473 157 S N 3.273 118.777 115.700 -0.327 0.000 2.693 157 S HA 0.343 4.813 4.470 0.000 0.000 0.276 157 S C -1.771 172.718 174.600 -0.185 0.000 1.192 157 S CA -1.290 56.793 58.200 -0.195 0.000 0.994 157 S CB 1.237 64.370 63.200 -0.111 0.000 1.012 157 S HN 0.407 nan 8.310 nan 0.000 0.550 158 P HA -0.098 nan 4.420 nan 0.000 0.217 158 P C 0.117 177.366 177.300 -0.084 0.000 1.148 158 P CA 1.368 64.409 63.100 -0.098 0.000 0.828 158 P CB -0.373 31.286 31.700 -0.068 0.000 0.783 159 N N -1.222 117.436 118.700 -0.071 0.000 2.320 159 N HA 0.399 5.139 4.740 0.000 0.000 0.237 159 N C 0.568 176.051 175.510 -0.044 0.000 1.129 159 N CA 0.212 53.235 53.050 -0.045 0.000 0.854 159 N CB -0.023 38.451 38.487 -0.022 0.000 1.083 159 N HN 0.121 nan 8.380 nan 0.000 0.504 160 G N -0.657 108.088 108.800 -0.092 0.000 2.525 160 G HA2 -0.164 3.796 3.960 0.000 0.000 0.685 160 G HA3 -0.164 3.796 3.960 0.000 0.000 0.685 160 G C -1.456 173.382 174.900 -0.104 0.000 1.290 160 G CA -1.301 43.751 45.100 -0.079 0.000 0.915 160 G HN 0.211 nan 8.290 nan 0.000 0.548 161 W N 1.218 122.513 121.300 -0.008 0.000 2.253 161 W HA 0.594 5.254 4.660 0.000 0.000 0.322 161 W C 0.611 177.140 176.519 0.017 0.000 1.342 161 W CA -0.021 57.326 57.345 0.004 0.000 1.218 161 W CB 0.992 30.438 29.460 -0.023 0.000 1.205 161 W HN 0.257 nan 8.180 nan 0.000 0.551 162 K N 3.164 123.748 120.400 0.306 0.000 2.397 162 K HA 0.397 4.717 4.320 0.000 0.000 0.253 162 K C -0.991 175.782 176.600 0.289 0.000 0.932 162 K CA -1.130 55.294 56.287 0.229 0.000 0.795 162 K CB 1.801 34.397 32.500 0.160 0.000 1.159 162 K HN 0.147 nan 8.250 nan 0.000 0.424 163 V N 4.371 124.414 119.914 0.214 0.000 2.508 163 V HA 0.041 4.161 4.120 0.000 0.000 0.281 163 V C 0.541 176.790 176.094 0.258 0.000 1.041 163 V CA 0.132 62.554 62.300 0.204 0.000 1.016 163 V CB -0.232 31.680 31.823 0.149 0.000 0.984 163 V HN 0.851 nan 8.190 nan 0.000 0.478 164 Y N 1.119 121.511 120.300 0.152 0.000 2.527 164 Y HA 0.654 5.205 4.550 0.000 0.000 0.247 164 Y C 0.042 176.011 175.900 0.115 0.000 1.138 164 Y CA -0.750 57.413 58.100 0.106 0.000 1.228 164 Y CB 0.692 39.173 38.460 0.036 0.000 1.252 164 Y HN 0.533 nan 8.280 nan 0.000 0.531 165 D N 0.700 121.007 120.400 -0.154 0.000 2.623 165 D HA 0.439 5.079 4.640 0.000 0.000 0.241 165 D C -1.788 174.666 176.300 0.257 0.000 1.241 165 D CA -0.417 53.603 54.000 0.034 0.000 0.788 165 D CB 2.814 43.510 40.800 -0.173 0.000 1.413 165 D HN 0.243 nan 8.370 nan 0.000 0.429 166 I N 1.672 122.433 120.570 0.318 0.000 2.686 166 I HA 0.411 4.581 4.170 0.000 0.000 0.295 166 I C -1.455 174.597 176.117 -0.109 0.000 1.114 166 I CA -0.699 60.642 61.300 0.069 0.000 1.038 166 I CB 1.788 39.742 38.000 -0.077 0.000 1.238 166 I HN 0.193 nan 8.210 nan 0.000 0.420 167 N N 8.320 126.619 118.700 -0.668 0.000 2.446 167 N HA 0.497 5.237 4.740 0.000 0.000 0.265 167 N C -1.615 173.544 175.510 -0.585 0.000 0.975 167 N CA -0.257 52.215 53.050 -0.964 0.000 0.928 167 N CB 1.242 38.601 38.487 -1.879 0.000 1.160 167 N HN 0.518 nan 8.380 nan 0.000 0.495 168 I N 1.754 122.098 120.570 -0.377 0.000 2.498 168 I HA 0.144 4.314 4.170 0.000 0.000 0.290 168 I C 0.602 176.610 176.117 -0.182 0.000 1.032 168 I CA -0.627 60.523 61.300 -0.250 0.000 1.073 168 I CB 1.773 39.672 38.000 -0.168 0.000 1.251 168 I HN 0.474 nan 8.210 nan 0.000 0.426 169 S N 4.231 119.836 115.700 -0.157 0.000 3.581 169 S HA -0.217 4.253 4.470 0.000 0.000 0.354 169 S C 1.167 175.683 174.600 -0.140 0.000 1.059 169 S CA 0.942 59.073 58.200 -0.116 0.000 1.060 169 S CB -1.221 61.942 63.200 -0.061 0.000 0.908 169 S HN 1.403 nan 8.310 nan 0.000 0.475 170 G N -0.975 107.698 108.800 -0.211 0.000 2.179 170 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 170 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 170 G C -0.090 174.651 174.900 -0.265 0.000 0.977 170 G CA 0.409 45.373 45.100 -0.226 0.000 0.641 170 G HN 0.734 nan 8.290 nan 0.000 0.533 171 L N -0.634 120.433 121.223 -0.260 0.000 2.322 171 L HA 0.603 4.943 4.340 0.000 0.000 0.281 171 L C 0.055 176.787 176.870 -0.231 0.000 1.014 171 L CA -1.222 53.510 54.840 -0.180 0.000 0.815 171 L CB 1.178 43.196 42.059 -0.068 0.000 1.247 171 L HN 0.150 nan 8.230 nan 0.000 0.421 172 W N 3.644 124.935 121.300 -0.015 0.000 2.356 172 W HA 0.241 4.901 4.660 -0.000 0.000 0.311 172 W C 1.237 177.785 176.519 0.050 0.000 1.328 172 W CA -0.501 56.841 57.345 -0.004 0.000 1.251 172 W CB 0.630 30.086 29.460 -0.006 0.000 1.280 172 W HN 0.505 nan 8.180 nan 0.000 0.524 173 L N 2.515 123.943 121.223 0.341 0.000 2.079 173 L HA -0.271 4.069 4.340 0.000 0.000 0.210 173 L C 2.557 179.699 176.870 0.452 0.000 1.081 173 L CA 1.816 56.895 54.840 0.398 0.000 0.752 173 L CB -0.933 41.376 42.059 0.416 0.000 0.896 173 L HN 0.645 nan 8.230 nan 0.000 0.433 174 S N -0.631 115.286 115.700 0.362 0.000 2.399 174 S HA -0.242 4.228 4.470 0.000 0.000 0.231 174 S C 1.801 176.511 174.600 0.183 0.000 1.022 174 S CA 1.464 59.829 58.200 0.275 0.000 0.983 174 S CB -0.178 63.136 63.200 0.191 0.000 0.803 174 S HN 0.394 nan 8.310 nan 0.000 0.480 175 E N 1.405 121.715 120.200 0.184 0.000 2.046 175 E HA -0.018 4.332 4.350 0.000 0.000 0.190 175 E C 2.102 178.725 176.600 0.038 0.000 0.982 175 E CA 1.765 58.230 56.400 0.109 0.000 0.800 175 E CB -0.903 28.885 29.700 0.147 0.000 0.756 175 E HN 0.574 nan 8.360 nan 0.000 0.449 176 T N -0.208 114.360 114.554 0.023 0.000 2.684 176 T HA -0.184 4.166 4.350 0.000 0.000 0.267 176 T C 1.381 175.891 174.700 -0.317 0.000 1.036 176 T CA 1.766 63.774 62.100 -0.153 0.000 1.148 176 T CB -0.530 68.201 68.868 -0.229 0.000 0.863 176 T HN 0.253 nan 8.240 nan 0.000 0.436 177 Y N 1.130 121.334 120.300 -0.160 0.000 2.395 177 Y HA 0.110 4.660 4.550 0.000 0.000 0.293 177 Y C 2.439 177.929 175.900 -0.683 0.000 1.123 177 Y CA 0.498 58.249 58.100 -0.581 0.000 1.227 177 Y CB -0.181 37.812 38.460 -0.778 0.000 1.012 177 Y HN 0.100 nan 8.280 nan 0.000 0.552 178 K N 0.852 121.143 120.400 -0.181 0.000 2.032 178 K HA -0.241 4.079 4.320 0.000 0.000 0.209 178 K C 1.400 177.990 176.600 -0.018 0.000 1.048 178 K CA 2.170 58.424 56.287 -0.054 0.000 0.927 178 K CB -0.283 32.230 32.500 0.022 0.000 0.712 178 K HN 0.448 nan 8.250 nan 0.000 0.441 179 N N 0.077 118.748 118.700 -0.050 0.000 2.142 179 N HA -0.183 4.557 4.740 0.000 0.000 0.186 179 N C 2.005 177.490 175.510 -0.041 0.000 1.023 179 N CA 0.969 54.002 53.050 -0.027 0.000 0.852 179 N CB -0.023 38.442 38.487 -0.037 0.000 0.998 179 N HN 0.292 nan 8.380 nan 0.000 0.424 180 Q N 0.088 119.827 119.800 -0.101 0.000 2.050 180 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 180 Q C 1.274 177.306 176.000 0.053 0.000 0.980 180 Q CA 1.374 57.142 55.803 -0.059 0.000 0.840 180 Q CB 0.032 28.726 28.738 -0.073 0.000 0.898 180 Q HN 0.282 nan 8.270 nan 0.000 0.424 181 F N 0.198 120.094 119.950 -0.090 0.000 2.186 181 F HA 0.004 4.531 4.527 0.000 0.000 0.299 181 F C 2.413 178.112 175.800 -0.169 0.000 1.090 181 F CA 0.744 58.661 58.000 -0.138 0.000 1.307 181 F CB -1.344 37.618 39.000 -0.062 0.000 1.019 181 F HN 0.200 nan 8.300 nan 0.000 0.489 182 A N 0.017 122.907 122.820 0.117 0.000 1.933 182 A HA -0.253 4.067 4.320 0.000 0.000 0.218 182 A C 1.972 179.522 177.584 -0.057 0.000 1.175 182 A CA 2.031 54.103 52.037 0.058 0.000 0.628 182 A CB -1.082 18.028 19.000 0.183 0.000 0.814 182 A HN 0.357 nan 8.150 nan 0.000 0.444 183 D N -0.649 119.718 120.400 -0.056 0.000 2.097 183 D HA -0.121 4.519 4.640 0.000 0.000 0.195 183 D C 1.765 177.966 176.300 -0.164 0.000 0.989 183 D CA 1.570 55.515 54.000 -0.092 0.000 0.827 183 D CB -0.065 40.685 40.800 -0.084 0.000 0.966 183 D HN 0.134 nan 8.370 nan 0.000 0.456 184 V N 0.532 120.292 119.914 -0.257 0.000 2.295 184 V HA -0.215 3.905 4.120 0.000 0.000 0.246 184 V C 2.550 178.483 176.094 -0.268 0.000 1.049 184 V CA 1.457 63.547 62.300 -0.350 0.000 1.024 184 V CB -0.452 30.980 31.823 -0.651 0.000 0.648 184 V HN 0.332 nan 8.190 nan 0.000 0.447 185 I N -0.103 120.281 120.570 -0.310 0.000 2.264 185 I HA -0.253 3.917 4.170 0.000 0.000 0.248 185 I C 2.712 178.647 176.117 -0.305 0.000 1.111 185 I CA 1.778 62.840 61.300 -0.397 0.000 1.382 185 I CB -0.392 37.144 38.000 -0.773 0.000 1.060 185 I HN 0.337 nan 8.210 nan 0.000 0.418 186 S N 0.833 116.396 115.700 -0.228 0.000 2.348 186 S HA -0.204 4.266 4.470 0.000 0.000 0.221 186 S C 2.046 176.592 174.600 -0.089 0.000 1.033 186 S CA 1.505 59.636 58.200 -0.116 0.000 1.010 186 S CB -0.070 63.096 63.200 -0.057 0.000 0.891 186 S HN 0.322 nan 8.310 nan 0.000 0.442 187 K N 0.043 120.386 120.400 -0.095 0.000 2.211 187 K HA 0.091 4.411 4.320 0.000 0.000 0.203 187 K C 2.090 178.652 176.600 -0.063 0.000 1.050 187 K CA 0.895 57.141 56.287 -0.069 0.000 0.945 187 K CB -0.018 32.440 32.500 -0.069 0.000 0.732 187 K HN 0.302 nan 8.250 nan 0.000 0.451 188 R N -0.785 119.663 120.500 -0.087 0.000 2.362 188 R HA 0.104 4.444 4.340 0.000 0.000 0.227 188 R C 0.597 176.856 176.300 -0.068 0.000 0.905 188 R CA 0.484 56.543 56.100 -0.068 0.000 1.067 188 R CB 1.029 31.288 30.300 -0.068 0.000 1.078 188 R HN 0.288 nan 8.270 nan 0.000 0.516 189 G N 0.619 109.371 108.800 -0.081 0.000 2.136 189 G HA2 -0.193 3.767 3.960 0.000 0.000 0.242 189 G HA3 -0.193 3.767 3.960 0.000 0.000 0.242 189 G C 0.276 175.133 174.900 -0.072 0.000 0.989 189 G CA -0.019 45.044 45.100 -0.062 0.000 0.682 189 G HN 0.748 nan 8.290 nan 0.000 0.522 190 G N -2.879 105.846 108.800 -0.125 0.000 2.362 190 G HA2 0.373 4.333 3.960 0.000 0.000 0.288 190 G HA3 0.373 4.333 3.960 0.000 0.000 0.288 190 G C 0.527 175.331 174.900 -0.159 0.000 1.305 190 G CA 0.195 45.217 45.100 -0.130 0.000 0.910 190 G HN 1.054 nan 8.290 nan 0.000 0.518 191 V N 1.301 121.147 119.914 -0.113 0.000 2.407 191 V HA 0.021 4.141 4.120 0.000 0.000 0.248 191 V C 3.081 179.123 176.094 -0.088 0.000 1.055 191 V CA 3.223 65.461 62.300 -0.104 0.000 1.049 191 V CB -0.945 30.847 31.823 -0.052 0.000 0.662 191 V HN 1.303 nan 8.190 nan 0.000 0.455 192 G N 0.269 109.030 108.800 -0.064 0.000 2.442 192 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 192 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 192 G C 1.623 176.496 174.900 -0.045 0.000 1.141 192 G CA 0.977 46.049 45.100 -0.047 0.000 0.763 192 G HN 0.583 nan 8.290 nan 0.000 0.554 193 G N 0.706 109.469 108.800 -0.062 0.000 2.422 193 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 193 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 193 G C 1.720 176.596 174.900 -0.041 0.000 1.146 193 G CA 1.036 46.105 45.100 -0.052 0.000 0.769 193 G HN 0.416 nan 8.290 nan 0.000 0.547 194 L N 0.836 121.998 121.223 -0.102 0.000 2.056 194 L HA 0.029 4.369 4.340 0.000 0.000 0.207 194 L C 2.918 179.757 176.870 -0.052 0.000 1.078 194 L CA 1.315 56.079 54.840 -0.125 0.000 0.749 194 L CB -0.504 41.397 42.059 -0.263 0.000 0.901 194 L HN 0.079 nan 8.230 nan 0.000 0.433 195 V N -0.206 119.676 119.914 -0.054 0.000 2.287 195 V HA -0.369 3.751 4.120 0.000 0.000 0.248 195 V C 2.598 178.695 176.094 0.005 0.000 1.053 195 V CA 2.161 64.445 62.300 -0.027 0.000 1.027 195 V CB -0.802 31.006 31.823 -0.024 0.000 0.646 195 V HN 0.662 nan 8.190 nan 0.000 0.447 196 Q N -0.695 119.117 119.800 0.019 0.000 2.061 196 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 196 Q C 2.194 178.235 176.000 0.067 0.000 0.984 196 Q CA 2.412 58.236 55.803 0.034 0.000 0.846 196 Q CB -0.271 28.488 28.738 0.035 0.000 0.902 196 Q HN 0.637 nan 8.270 nan 0.000 0.421 197 F N 0.832 120.750 119.950 -0.053 0.000 2.102 197 F HA -0.199 4.328 4.527 0.000 0.000 0.298 197 F C 1.733 177.525 175.800 -0.013 0.000 1.105 197 F CA 1.393 59.373 58.000 -0.033 0.000 1.239 197 F CB -0.226 38.743 39.000 -0.052 0.000 0.991 197 F HN 0.063 nan 8.300 nan 0.000 0.474 198 L N -0.032 121.152 121.223 -0.065 0.000 2.083 198 L HA -0.220 4.121 4.340 0.000 0.000 0.209 198 L C 2.154 178.959 176.870 -0.108 0.000 1.083 198 L CA 1.377 56.139 54.840 -0.129 0.000 0.752 198 L CB -0.878 41.170 42.059 -0.018 0.000 0.899 198 L HN 0.093 nan 8.230 nan 0.000 0.433 199 D N 0.153 120.516 120.400 -0.061 0.000 2.104 199 D HA -0.190 4.450 4.640 0.000 0.000 0.194 199 D C 2.109 178.367 176.300 -0.071 0.000 0.994 199 D CA 1.203 55.177 54.000 -0.042 0.000 0.830 199 D CB -0.084 40.705 40.800 -0.018 0.000 0.959 199 D HN 0.378 nan 8.370 nan 0.000 0.452 200 E N 0.152 120.288 120.200 -0.107 0.000 2.085 200 E HA -0.145 4.205 4.350 0.000 0.000 0.194 200 E C 2.216 178.720 176.600 -0.160 0.000 0.994 200 E CA 0.692 57.022 56.400 -0.116 0.000 0.801 200 E CB 0.130 29.767 29.700 -0.105 0.000 0.743 200 E HN 0.092 nan 8.360 nan 0.000 0.453 201 R N 0.783 121.111 120.500 -0.286 0.000 2.075 201 R HA -0.034 4.306 4.340 0.000 0.000 0.232 201 R C 1.884 178.128 176.300 -0.094 0.000 1.126 201 R CA 0.799 56.755 56.100 -0.239 0.000 0.963 201 R 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4.273 4.340 0.000 0.000 0.209 205 L C 2.318 179.198 176.870 0.016 0.000 1.094 205 L CA 0.888 55.733 54.840 0.007 0.000 0.763 205 L CB -0.600 41.470 42.059 0.018 0.000 0.908 205 L HN 0.295 nan 8.230 nan 0.000 0.437 206 A N -0.333 122.495 122.820 0.013 0.000 1.969 206 A HA -0.109 4.211 4.320 0.000 0.000 0.218 206 A C 1.455 179.042 177.584 0.005 0.000 1.169 206 A CA 0.922 52.966 52.037 0.011 0.000 0.635 206 A CB -0.228 18.773 19.000 0.001 0.000 0.810 206 A HN 0.255 nan 8.150 nan 0.000 0.445 207 K N 0.000 120.401 120.400 0.001 0.000 2.780 207 K HA 0.000 4.320 4.320 0.000 0.000 0.191 207 K CA 0.000 56.287 56.287 0.000 0.000 0.838 207 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543