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 1bmd_1_B DATA FIRST_RESID 0 DATA SEQUENCE MKAPVRVAVT GAAGQIGYSL LFRIAAGEML GKDQPVILQL LEIPQAMKAL DATA SEQUENCE EGVVMELEDC AFPLLAGLEA TDDPDVAFKD ADYALLVGAA PRKAGMERRD DATA SEQUENCE LLQVNGKIFT EQGRALAEVA KKDVKVLVVG NPANTNALIA YKNAPGLNPR DATA SEQUENCE NFTAMTRLDH NRAKAQLAKK TGTGVDRIRR MTVWGNHSST MFPDLFHAEV DATA SEQUENCE DXXXXGRPAL ELVXDMEWYE KVFIPTVAQR GAAIIQARGA SSAASAANAA DATA SEQUENCE IEHIRDWALG TPEGDWVSMA VPSQGEXYGI PEGIVYSFPV TAKDGAYRVV DATA SEQUENCE EGLEINEFAR KRMEITAQEL LDEMEQVKAL GLI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 1 K N 2.304 122.704 120.400 -0.001 0.000 2.322 1 K HA 0.580 4.900 4.320 0.000 0.000 0.283 1 K C -0.180 176.419 176.600 -0.001 0.000 1.042 1 K CA -0.144 56.142 56.287 -0.002 0.000 0.958 1 K CB 1.224 33.723 32.500 -0.003 0.000 0.984 1 K HN 0.257 nan 8.250 nan 0.000 0.473 2 A N 5.073 127.892 122.820 -0.001 0.000 2.351 2 A HA 0.369 4.689 4.320 0.000 0.000 0.257 2 A C -2.209 175.376 177.584 0.001 0.000 1.087 2 A CA -1.398 50.639 52.037 -0.001 0.000 0.798 2 A CB -0.148 18.851 19.000 -0.002 0.000 1.033 2 A HN 0.447 nan 8.150 nan 0.000 0.488 3 P HA 0.299 nan 4.420 nan 0.000 0.271 3 P C -0.265 177.041 177.300 0.010 0.000 1.218 3 P CA -0.056 63.045 63.100 0.003 0.000 0.780 3 P CB 0.571 32.271 31.700 0.001 0.000 0.901 4 V N 0.788 120.716 119.914 0.024 0.000 2.834 4 V HA 0.599 4.719 4.120 0.000 0.000 0.313 4 V C 0.150 176.276 176.094 0.052 0.000 1.060 4 V CA -1.002 61.328 62.300 0.051 0.000 0.989 4 V CB 1.507 33.408 31.823 0.129 0.000 1.041 4 V HN 0.322 nan 8.190 nan 0.000 0.459 5 R N 1.289 121.824 120.500 0.059 0.000 2.387 5 R HA 0.742 5.082 4.340 0.000 0.000 0.314 5 R C -1.523 174.833 176.300 0.094 0.000 0.958 5 R CA -0.625 55.507 56.100 0.053 0.000 0.846 5 R CB 2.106 32.427 30.300 0.036 0.000 1.147 5 R HN 0.679 nan 8.270 nan 0.000 0.447 6 V N 2.780 122.738 119.914 0.074 0.000 2.357 6 V HA 0.436 4.556 4.120 0.000 0.000 0.284 6 V C -0.066 176.075 176.094 0.078 0.000 1.018 6 V CA -0.811 61.540 62.300 0.086 0.000 0.841 6 V CB 1.516 33.347 31.823 0.013 0.000 0.991 6 V HN 0.883 nan 8.190 nan 0.000 0.437 7 A N 5.226 128.120 122.820 0.124 0.000 2.301 7 A HA 0.819 5.139 4.320 0.000 0.000 0.298 7 A C -0.576 177.104 177.584 0.161 0.000 1.185 7 A CA -0.409 51.736 52.037 0.181 0.000 0.830 7 A CB 0.982 20.207 19.000 0.375 0.000 1.112 7 A HN 0.728 nan 8.150 nan 0.000 0.508 8 V N 2.824 122.811 119.914 0.121 0.000 2.525 8 V HA 0.531 4.651 4.120 0.000 0.000 0.299 8 V C 0.465 176.616 176.094 0.095 0.000 1.034 8 V CA -0.212 62.146 62.300 0.098 0.000 0.863 8 V CB 1.539 33.386 31.823 0.040 0.000 0.999 8 V HN 1.113 nan 8.190 nan 0.000 0.423 9 T N 0.400 115.029 114.554 0.125 0.000 2.912 9 T HA 0.635 4.985 4.350 0.000 0.000 0.280 9 T C 1.053 175.792 174.700 0.065 0.000 0.989 9 T CA 0.266 62.415 62.100 0.082 0.000 0.995 9 T CB 1.512 70.449 68.868 0.115 0.000 1.077 9 T HN 2.102 nan 8.240 nan 0.000 0.531 10 G N -0.038 108.786 108.800 0.041 0.000 2.198 10 G HA2 -0.119 3.841 3.960 0.000 0.000 0.260 10 G HA3 -0.119 3.841 3.960 0.000 0.000 0.260 10 G C 0.957 175.891 174.900 0.056 0.000 1.025 10 G CA 0.257 45.387 45.100 0.049 0.000 0.769 10 G HN 1.500 nan 8.290 nan 0.000 0.507 11 A N -0.698 122.149 122.820 0.045 0.000 2.121 11 A HA 0.465 4.785 4.320 0.000 0.000 0.218 11 A C 2.525 180.158 177.584 0.081 0.000 1.154 11 A CA 1.917 53.986 52.037 0.053 0.000 0.679 11 A CB -0.250 18.766 19.000 0.027 0.000 0.795 11 A HN 1.776 nan 8.150 nan 0.000 0.458 12 A N -0.555 122.307 122.820 0.070 0.000 2.275 12 A HA 0.487 4.807 4.320 0.000 0.000 0.212 12 A C 1.361 178.992 177.584 0.078 0.000 1.201 12 A CA 0.631 52.717 52.037 0.081 0.000 0.843 12 A CB -0.606 18.422 19.000 0.047 0.000 0.873 12 A HN 0.612 nan 8.150 nan 0.000 0.492 13 G N -1.596 107.253 108.800 0.082 0.000 2.588 13 G HA2 0.340 4.300 3.960 0.000 0.000 0.281 13 G HA3 0.340 4.300 3.960 0.000 0.000 0.281 13 G C 0.419 175.384 174.900 0.109 0.000 1.236 13 G CA -0.225 44.919 45.100 0.074 0.000 0.969 13 G HN 0.370 nan 8.290 nan 0.000 0.504 14 Q N -0.789 119.065 119.800 0.090 0.000 2.123 14 Q HA 0.003 4.343 4.340 0.000 0.000 0.199 14 Q C 2.580 178.677 176.000 0.162 0.000 0.966 14 Q CA 0.827 56.703 55.803 0.123 0.000 0.845 14 Q CB -0.085 28.702 28.738 0.081 0.000 0.907 14 Q HN 0.625 nan 8.270 nan 0.000 0.439 15 I N 0.257 120.899 120.570 0.120 0.000 2.163 15 I HA -0.231 3.939 4.170 0.000 0.000 0.243 15 I C 2.279 178.472 176.117 0.127 0.000 1.085 15 I CA 1.302 62.666 61.300 0.107 0.000 1.347 15 I CB -0.559 37.488 38.000 0.078 0.000 1.044 15 I HN 0.306 nan 8.210 nan 0.000 0.408 16 G N -0.560 108.320 108.800 0.133 0.000 2.448 16 G HA2 -0.313 3.647 3.960 0.000 0.000 0.219 16 G HA3 -0.313 3.647 3.960 0.000 0.000 0.219 16 G C 1.597 176.619 174.900 0.204 0.000 1.127 16 G CA 0.446 45.624 45.100 0.129 0.000 0.766 16 G HN 0.344 nan 8.290 nan 0.000 0.552 17 Y N 1.576 121.964 120.300 0.146 0.000 2.373 17 Y HA 0.041 4.591 4.550 -0.000 0.000 0.293 17 Y C 2.796 178.882 175.900 0.309 0.000 1.129 17 Y CA 1.302 59.556 58.100 0.257 0.000 1.226 17 Y CB 0.168 38.728 38.460 0.166 0.000 1.000 17 Y HN 0.204 nan 8.280 nan 0.000 0.549 18 S N -0.556 115.277 115.700 0.222 0.000 2.478 18 S HA -0.011 4.459 4.470 0.000 0.000 0.222 18 S C 1.686 176.358 174.600 0.120 0.000 1.008 18 S CA 0.584 58.861 58.200 0.128 0.000 0.928 18 S CB -0.147 63.121 63.200 0.113 0.000 0.781 18 S HN 0.383 nan 8.310 nan 0.000 0.518 19 L N 1.675 122.960 121.223 0.104 0.000 2.102 19 L HA 0.244 4.584 4.340 0.000 0.000 0.202 19 L C 1.753 178.619 176.870 -0.006 0.000 1.076 19 L CA 1.554 56.419 54.840 0.042 0.000 0.761 19 L CB -0.548 41.528 42.059 0.030 0.000 0.921 19 L HN 0.233 nan 8.230 nan 0.000 0.444 20 L N -1.581 119.606 121.223 -0.059 0.000 2.141 20 L HA -0.164 4.176 4.340 0.000 0.000 0.209 20 L C 2.355 179.016 176.870 -0.350 0.000 1.094 20 L CA 1.089 55.780 54.840 -0.249 0.000 0.763 20 L CB -0.612 41.215 42.059 -0.387 0.000 0.908 20 L HN 0.191 nan 8.230 nan 0.000 0.437 21 F N -0.028 119.878 119.950 -0.074 0.000 2.206 21 F HA -0.080 4.447 4.527 0.000 0.000 0.298 21 F C 2.686 178.396 175.800 -0.151 0.000 1.090 21 F CA 0.996 58.984 58.000 -0.021 0.000 1.323 21 F CB -0.328 38.700 39.000 0.047 0.000 1.028 21 F HN -0.129 nan 8.300 nan 0.000 0.492 22 R N 0.033 120.554 120.500 0.035 0.000 2.119 22 R HA -0.005 4.335 4.340 0.000 0.000 0.222 22 R C 2.179 178.384 176.300 -0.159 0.000 1.088 22 R CA 0.923 56.993 56.100 -0.051 0.000 0.984 22 R CB -0.347 29.950 30.300 -0.005 0.000 0.884 22 R HN 0.317 nan 8.270 nan 0.000 0.447 23 I N 0.507 120.971 120.570 -0.175 0.000 2.252 23 I HA -0.237 3.933 4.170 0.000 0.000 0.245 23 I C 2.454 178.391 176.117 -0.300 0.000 1.102 23 I CA 1.256 62.433 61.300 -0.205 0.000 1.385 23 I CB -0.326 37.568 38.000 -0.177 0.000 1.064 23 I HN 0.170 nan 8.210 nan 0.000 0.414 24 A N 0.547 123.100 122.820 -0.445 0.000 2.015 24 A HA -0.006 4.314 4.320 0.000 0.000 0.219 24 A C 2.396 179.467 177.584 -0.854 0.000 1.163 24 A CA 1.400 53.065 52.037 -0.619 0.000 0.646 24 A CB -0.556 17.976 19.000 -0.779 0.000 0.806 24 A HN 0.424 nan 8.150 nan 0.000 0.448 25 A N -1.753 120.542 122.820 -0.876 0.000 2.209 25 A HA 0.376 4.696 4.320 0.000 0.000 0.212 25 A C 1.804 179.244 177.584 -0.241 0.000 1.158 25 A CA 1.376 53.074 52.037 -0.566 0.000 0.742 25 A CB -0.771 18.063 19.000 -0.277 0.000 0.790 25 A HN 1.813 nan 8.150 nan 0.000 0.472 26 G N -1.164 107.497 108.800 -0.231 0.000 2.163 26 G HA2 -0.195 3.765 3.960 0.000 0.000 0.213 26 G HA3 -0.195 3.765 3.960 0.000 0.000 0.213 26 G C 0.524 175.358 174.900 -0.110 0.000 0.991 26 G CA 0.398 45.413 45.100 -0.141 0.000 0.653 26 G HN 0.483 nan 8.290 nan 0.000 0.518 27 E N -0.696 119.437 120.200 -0.112 0.000 2.358 27 E HA 0.094 4.444 4.350 0.000 0.000 0.195 27 E C 2.252 178.803 176.600 -0.081 0.000 1.010 27 E CA 1.024 57.377 56.400 -0.077 0.000 0.856 27 E CB 0.050 29.714 29.700 -0.060 0.000 0.795 27 E HN 0.705 nan 8.360 nan 0.000 0.504 28 M N -0.238 119.293 119.600 -0.114 0.000 2.552 28 M HA 0.056 4.536 4.480 0.000 0.000 0.264 28 M C 1.358 177.571 176.300 -0.145 0.000 1.159 28 M CA 0.945 56.169 55.300 -0.126 0.000 1.176 28 M CB 0.580 33.081 32.600 -0.165 0.000 1.327 28 M HN -0.013 nan 8.290 nan 0.000 0.481 29 L N 0.102 121.232 121.223 -0.156 0.000 2.966 29 L HA 0.469 4.809 4.340 0.000 0.000 0.262 29 L C 0.086 176.903 176.870 -0.089 0.000 1.165 29 L CA -0.083 54.665 54.840 -0.153 0.000 0.978 29 L CB 0.994 42.926 42.059 -0.212 0.000 1.337 29 L HN 0.489 nan 8.230 nan 0.000 0.563 30 G N 0.311 109.066 108.800 -0.075 0.000 2.592 30 G HA2 -0.115 3.845 3.960 0.000 0.000 0.685 30 G HA3 -0.115 3.845 3.960 0.000 0.000 0.685 30 G C -0.172 174.699 174.900 -0.048 0.000 1.278 30 G CA -0.817 44.253 45.100 -0.049 0.000 0.822 30 G HN -0.105 nan 8.290 nan 0.000 0.652 31 K N 0.216 120.596 120.400 -0.034 0.000 2.487 31 K HA 0.049 4.369 4.320 0.000 0.000 0.192 31 K C 1.312 177.899 176.600 -0.021 0.000 1.027 31 K CA 1.194 57.464 56.287 -0.029 0.000 1.054 31 K CB 0.288 32.779 32.500 -0.016 0.000 0.824 31 K HN 0.717 nan 8.250 nan 0.000 0.510 32 D N -0.578 119.810 120.400 -0.020 0.000 2.395 32 D HA -0.037 4.603 4.640 0.000 0.000 0.213 32 D C 0.222 176.512 176.300 -0.017 0.000 1.110 32 D CA -0.096 53.896 54.000 -0.014 0.000 0.835 32 D CB 0.125 40.919 40.800 -0.009 0.000 0.965 32 D HN -0.134 nan 8.370 nan 0.000 0.505 33 Q N 1.546 121.330 119.800 -0.028 0.000 2.413 33 Q HA 0.392 4.732 4.340 0.000 0.000 0.258 33 Q C -2.819 173.159 176.000 -0.037 0.000 1.037 33 Q CA -2.126 53.660 55.803 -0.029 0.000 0.764 33 Q CB 1.852 30.567 28.738 -0.037 0.000 1.217 33 Q HN -0.128 nan 8.270 nan 0.000 0.490 34 P HA 0.095 nan 4.420 nan 0.000 0.271 34 P C -1.036 176.245 177.300 -0.031 0.000 1.218 34 P CA -0.288 62.796 63.100 -0.027 0.000 0.780 34 P CB 0.817 32.510 31.700 -0.011 0.000 0.901 35 V N 0.132 120.020 119.914 -0.044 0.000 2.823 35 V HA 0.612 4.732 4.120 0.000 0.000 0.312 35 V C -0.484 175.592 176.094 -0.031 0.000 1.072 35 V CA -0.898 61.376 62.300 -0.044 0.000 0.937 35 V CB 2.073 33.846 31.823 -0.083 0.000 1.013 35 V HN 0.290 nan 8.190 nan 0.000 0.430 36 I N 4.093 124.654 120.570 -0.015 0.000 2.355 36 I HA 0.433 4.603 4.170 0.000 0.000 0.288 36 I C -0.577 175.534 176.117 -0.011 0.000 0.999 36 I CA -0.422 60.873 61.300 -0.009 0.000 1.163 36 I CB 1.682 39.684 38.000 0.003 0.000 1.316 36 I HN 0.472 nan 8.210 nan 0.000 0.454 37 L N 6.923 128.132 121.223 -0.023 0.000 2.289 37 L HA 0.396 4.736 4.340 0.000 0.000 0.285 37 L C -0.228 176.635 176.870 -0.011 0.000 1.049 37 L CA -0.416 54.408 54.840 -0.026 0.000 0.804 37 L CB 1.042 43.065 42.059 -0.060 0.000 1.195 37 L HN 0.535 nan 8.230 nan 0.000 0.428 38 Q N 5.221 125.026 119.800 0.008 0.000 2.381 38 Q HA 0.530 4.870 4.340 0.000 0.000 0.263 38 Q C -1.238 174.764 176.000 0.003 0.000 1.030 38 Q CA -0.341 55.467 55.803 0.008 0.000 0.772 38 Q CB 2.109 30.866 28.738 0.033 0.000 1.232 38 Q HN 0.527 nan 8.270 nan 0.000 0.476 39 L N 3.065 124.277 121.223 -0.019 0.000 2.325 39 L HA 0.603 4.943 4.340 0.000 0.000 0.278 39 L C -0.817 176.025 176.870 -0.046 0.000 1.023 39 L CA -1.074 53.754 54.840 -0.020 0.000 0.811 39 L CB 1.253 43.301 42.059 -0.019 0.000 1.249 39 L HN 0.385 nan 8.230 nan 0.000 0.431 40 L N 2.615 123.807 121.223 -0.050 0.000 2.362 40 L HA 0.632 4.972 4.340 0.000 0.000 0.275 40 L C -0.629 176.211 176.870 -0.051 0.000 0.998 40 L CA 0.135 54.920 54.840 -0.091 0.000 0.820 40 L CB 1.605 43.557 42.059 -0.179 0.000 1.270 40 L HN 0.491 nan 8.230 nan 0.000 0.415 41 E N 2.992 123.161 120.200 -0.052 0.000 2.433 41 E HA 0.476 4.826 4.350 0.000 0.000 0.273 41 E C -0.935 175.640 176.600 -0.041 0.000 0.950 41 E CA -0.678 55.704 56.400 -0.031 0.000 0.796 41 E CB 2.193 31.885 29.700 -0.012 0.000 1.330 41 E HN 0.693 nan 8.360 nan 0.000 0.455 42 I N -1.632 118.920 120.570 -0.029 0.000 2.945 42 I HA 0.296 4.467 4.170 0.000 0.000 0.292 42 I C -1.613 174.489 176.117 -0.024 0.000 1.093 42 I CA -1.748 59.533 61.300 -0.031 0.000 1.336 42 I CB 0.313 38.300 38.000 -0.022 0.000 1.435 42 I HN 0.154 nan 8.210 nan 0.000 0.593 43 P HA -0.184 nan 4.420 nan 0.000 0.216 43 P C 1.363 178.655 177.300 -0.013 0.000 1.153 43 P CA 1.213 64.301 63.100 -0.019 0.000 0.858 43 P CB -0.011 31.678 31.700 -0.019 0.000 0.789 44 Q N -0.546 119.248 119.800 -0.010 0.000 2.291 44 Q HA -0.034 4.306 4.340 0.000 0.000 0.206 44 Q C 1.651 177.649 176.000 -0.004 0.000 0.976 44 Q CA 1.468 57.267 55.803 -0.006 0.000 0.875 44 Q CB -1.065 27.670 28.738 -0.005 0.000 0.927 44 Q HN 0.154 nan 8.270 nan 0.000 0.450 45 A N -1.095 121.722 122.820 -0.004 0.000 2.379 45 A HA 0.117 4.437 4.320 0.000 0.000 0.236 45 A C 1.441 179.026 177.584 0.002 0.000 1.272 45 A CA -0.114 51.923 52.037 0.000 0.000 0.886 45 A CB -0.118 18.884 19.000 0.004 0.000 0.962 45 A HN 0.183 nan 8.150 nan 0.000 0.504 46 M N -0.332 119.266 119.600 -0.003 0.000 2.229 46 M HA -0.075 4.405 4.480 0.000 0.000 0.264 46 M C 1.982 178.284 176.300 0.004 0.000 1.063 46 M CA 1.511 56.810 55.300 -0.002 0.000 1.114 46 M CB -0.773 31.822 32.600 -0.008 0.000 1.387 46 M HN 0.442 nan 8.290 nan 0.000 0.420 47 K N 1.057 121.459 120.400 0.004 0.000 2.057 47 K HA 0.003 4.323 4.320 0.000 0.000 0.206 47 K C 1.846 178.455 176.600 0.014 0.000 1.050 47 K CA 1.772 58.064 56.287 0.007 0.000 0.935 47 K CB -0.474 32.028 32.500 0.004 0.000 0.715 47 K HN 0.184 nan 8.250 nan 0.000 0.439 48 A N 0.552 123.380 122.820 0.013 0.000 1.930 48 A HA -0.068 4.252 4.320 0.000 0.000 0.217 48 A C 2.059 179.667 177.584 0.039 0.000 1.175 48 A CA 1.405 53.453 52.037 0.019 0.000 0.627 48 A CB -0.674 18.331 19.000 0.009 0.000 0.815 48 A HN 0.362 nan 8.150 nan 0.000 0.443 49 L N 0.319 121.562 121.223 0.033 0.000 2.079 49 L HA -0.172 4.168 4.340 0.000 0.000 0.210 49 L C 2.094 178.990 176.870 0.044 0.000 1.081 49 L CA 2.337 57.201 54.840 0.041 0.000 0.752 49 L CB -0.706 41.365 42.059 0.021 0.000 0.896 49 L HN 0.526 nan 8.230 nan 0.000 0.433 50 E N -0.853 119.367 120.200 0.033 0.000 2.110 50 E HA -0.173 4.177 4.350 0.000 0.000 0.193 50 E C 2.041 178.671 176.600 0.050 0.000 0.988 50 E CA 0.970 57.389 56.400 0.032 0.000 0.804 50 E CB -0.443 29.271 29.700 0.023 0.000 0.745 50 E HN 0.685 nan 8.360 nan 0.000 0.458 51 G N 0.553 109.387 108.800 0.058 0.000 2.421 51 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 51 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 51 G C 1.692 176.673 174.900 0.135 0.000 1.143 51 G CA 0.417 45.564 45.100 0.079 0.000 0.784 51 G HN 0.103 nan 8.290 nan 0.000 0.541 52 V N 0.630 120.638 119.914 0.157 0.000 2.358 52 V HA -0.163 3.957 4.120 0.000 0.000 0.246 52 V C 2.992 179.175 176.094 0.148 0.000 1.047 52 V CA 1.375 63.816 62.300 0.234 0.000 1.035 52 V CB -0.390 31.562 31.823 0.215 0.000 0.658 52 V HN 0.238 nan 8.190 nan 0.000 0.452 53 V N -0.323 119.639 119.914 0.080 0.000 2.332 53 V HA -0.348 3.772 4.120 0.000 0.000 0.248 53 V C 2.373 178.507 176.094 0.067 0.000 1.055 53 V CA 2.463 64.790 62.300 0.045 0.000 1.038 53 V CB -0.584 31.255 31.823 0.027 0.000 0.651 53 V HN 0.479 nan 8.190 nan 0.000 0.450 54 M N -0.922 118.726 119.600 0.080 0.000 2.229 54 M HA -0.154 4.326 4.480 0.000 0.000 0.264 54 M C 2.127 178.490 176.300 0.106 0.000 1.063 54 M CA 1.586 56.931 55.300 0.074 0.000 1.114 54 M CB -0.445 32.193 32.600 0.064 0.000 1.387 54 M HN 0.399 nan 8.290 nan 0.000 0.420 55 E N 0.556 120.863 120.200 0.177 0.000 2.152 55 E HA -0.113 4.237 4.350 0.000 0.000 0.192 55 E C 2.043 178.830 176.600 0.311 0.000 0.983 55 E CA 0.919 57.468 56.400 0.250 0.000 0.818 55 E CB -0.111 29.814 29.700 0.375 0.000 0.758 55 E HN 0.506 nan 8.360 nan 0.000 0.467 56 L N 1.046 122.410 121.223 0.235 0.000 2.046 56 L HA -0.208 4.132 4.340 0.000 0.000 0.208 56 L C 2.296 179.228 176.870 0.105 0.000 1.077 56 L CA 1.325 56.247 54.840 0.136 0.000 0.747 56 L CB -0.353 41.680 42.059 -0.044 0.000 0.896 56 L HN 0.091 nan 8.230 nan 0.000 0.432 57 E N -0.002 120.238 120.200 0.067 0.000 2.085 57 E HA -0.227 4.123 4.350 0.000 0.000 0.194 57 E C 1.342 177.937 176.600 -0.009 0.000 0.994 57 E CA 1.316 57.736 56.400 0.032 0.000 0.801 57 E CB -0.099 29.618 29.700 0.029 0.000 0.743 57 E HN 0.456 nan 8.360 nan 0.000 0.453 58 D N -0.480 119.920 120.400 0.000 0.000 2.378 58 D HA -0.040 4.600 4.640 0.000 0.000 0.227 58 D C 0.946 177.174 176.300 -0.121 0.000 1.012 58 D CA 0.383 54.361 54.000 -0.036 0.000 0.905 58 D CB -0.067 40.730 40.800 -0.004 0.000 0.895 58 D HN 0.203 nan 8.370 nan 0.000 0.532 59 C N 0.178 119.340 119.300 -0.231 0.000 2.673 59 C HA 0.431 4.891 4.460 0.000 0.000 0.264 59 C C 1.366 176.013 174.990 -0.573 0.000 1.304 59 C CA -0.082 58.597 59.018 -0.566 0.000 1.727 59 C CB -1.006 26.022 27.740 -1.185 0.000 1.932 59 C HN 0.444 nan 8.230 nan 0.000 0.563 60 A N 0.538 123.185 122.820 -0.287 0.000 2.415 60 A HA -0.236 4.084 4.320 0.000 0.000 0.292 60 A C -0.092 177.447 177.584 -0.075 0.000 1.452 60 A CA 0.479 52.437 52.037 -0.131 0.000 0.750 60 A CB -2.107 16.839 19.000 -0.089 0.000 1.099 60 A HN 0.473 nan 8.150 nan 0.000 0.391 61 F N 0.847 120.807 119.950 0.016 0.000 2.471 61 F HA 0.305 4.832 4.527 0.000 0.000 0.365 61 F C -0.121 175.680 175.800 0.001 0.000 1.095 61 F CA -1.002 57.004 58.000 0.009 0.000 1.174 61 F CB 0.593 39.594 39.000 0.002 0.000 1.105 61 F HN 0.250 nan 8.300 nan 0.000 0.535 62 P HA -0.133 nan 4.420 nan 0.000 0.220 62 P C 1.292 178.639 177.300 0.078 0.000 1.148 62 P CA 1.296 64.460 63.100 0.107 0.000 0.803 62 P CB 0.317 32.063 31.700 0.077 0.000 0.782 63 L N -1.366 119.896 121.223 0.065 0.000 2.591 63 L HA 0.088 4.429 4.340 0.000 0.000 0.228 63 L C 1.071 177.939 176.870 -0.004 0.000 1.133 63 L CA -0.349 54.494 54.840 0.005 0.000 0.880 63 L CB -0.390 41.641 42.059 -0.047 0.000 1.033 63 L HN -0.037 nan 8.230 nan 0.000 0.450 64 L N 0.770 122.017 121.223 0.040 0.000 2.385 64 L HA 0.244 4.584 4.340 0.000 0.000 0.285 64 L C 1.143 178.028 176.870 0.026 0.000 1.125 64 L CA 0.166 55.022 54.840 0.026 0.000 0.890 64 L CB 0.734 42.852 42.059 0.098 0.000 1.251 64 L HN 0.000 nan 8.230 nan 0.000 0.445 65 A N 3.596 126.419 122.820 0.005 0.000 2.178 65 A HA 0.634 4.954 4.320 0.000 0.000 0.211 65 A C 0.927 178.517 177.584 0.009 0.000 1.157 65 A CA 0.693 52.735 52.037 0.009 0.000 0.780 65 A CB -0.272 18.730 19.000 0.003 0.000 0.828 65 A HN 0.785 nan 8.150 nan 0.000 0.476 66 G N -1.507 107.296 108.800 0.005 0.000 2.632 66 G HA2 0.515 4.475 3.960 0.000 0.000 0.292 66 G HA3 0.515 4.475 3.960 0.000 0.000 0.292 66 G C -2.120 172.780 174.900 -0.000 0.000 1.465 66 G CA -0.402 44.701 45.100 0.005 0.000 0.824 66 G HN 0.626 nan 8.290 nan 0.000 0.509 67 L N 0.395 121.618 121.223 0.000 0.000 2.516 67 L HA 0.834 5.174 4.340 0.000 0.000 0.267 67 L C -0.804 176.063 176.870 -0.006 0.000 0.957 67 L CA -0.647 54.190 54.840 -0.006 0.000 0.860 67 L CB 2.060 44.119 42.059 -0.001 0.000 1.265 67 L HN 0.829 nan 8.230 nan 0.000 0.403 68 E N 4.109 124.303 120.200 -0.010 0.000 2.331 68 E HA 0.877 5.227 4.350 0.000 0.000 0.275 68 E C -1.923 174.667 176.600 -0.017 0.000 0.895 68 E CA -0.739 55.654 56.400 -0.011 0.000 0.753 68 E CB 2.119 31.813 29.700 -0.010 0.000 1.216 68 E HN 0.832 nan 8.360 nan 0.000 0.434 69 A N 2.716 125.525 122.820 -0.018 0.000 2.365 69 A HA 0.803 5.123 4.320 0.000 0.000 0.318 69 A C -0.670 176.895 177.584 -0.032 0.000 1.091 69 A CA -0.339 51.684 52.037 -0.023 0.000 0.763 69 A CB 2.172 21.164 19.000 -0.012 0.000 1.248 69 A HN 0.535 nan 8.150 nan 0.000 0.442 70 T N -0.485 114.040 114.554 -0.048 0.000 2.769 70 T HA 0.494 4.844 4.350 0.000 0.000 0.306 70 T C -1.397 173.259 174.700 -0.073 0.000 1.400 70 T CA 0.174 62.239 62.100 -0.059 0.000 1.007 70 T CB 1.514 70.338 68.868 -0.074 0.000 1.392 70 T HN 0.754 nan 8.240 nan 0.000 0.500 71 D N 0.578 120.935 120.400 -0.071 0.000 2.501 71 D HA 0.232 4.872 4.640 0.000 0.000 0.224 71 D C -0.260 175.982 176.300 -0.098 0.000 1.202 71 D CA -0.220 53.733 54.000 -0.078 0.000 0.829 71 D CB 0.334 41.102 40.800 -0.053 0.000 1.023 71 D HN 0.364 nan 8.370 nan 0.000 0.499 72 D N 1.101 121.433 120.400 -0.114 0.000 2.344 72 D HA 0.222 4.862 4.640 0.000 0.000 0.239 72 D C -1.717 174.460 176.300 -0.205 0.000 1.064 72 D CA -2.243 51.683 54.000 -0.123 0.000 0.829 72 D CB 2.642 43.391 40.800 -0.085 0.000 1.129 72 D HN -0.228 nan 8.370 nan 0.000 0.506 73 P HA -0.090 nan 4.420 nan 0.000 0.218 73 P C 0.406 177.502 177.300 -0.340 0.000 1.148 73 P CA 0.886 63.709 63.100 -0.462 0.000 0.822 73 P CB 0.455 31.969 31.700 -0.310 0.000 0.784 74 D N -1.180 119.144 120.400 -0.126 0.000 2.269 74 D HA -0.073 4.567 4.640 0.000 0.000 0.208 74 D C 1.886 178.164 176.300 -0.036 0.000 0.963 74 D CA 0.669 54.653 54.000 -0.026 0.000 0.864 74 D CB -0.623 40.182 40.800 0.010 0.000 0.936 74 D HN 0.059 nan 8.370 nan 0.000 0.505 75 V N 0.797 120.660 119.914 -0.086 0.000 2.446 75 V HA -0.038 4.082 4.120 0.000 0.000 0.244 75 V C 2.411 178.457 176.094 -0.079 0.000 1.039 75 V CA 1.410 63.672 62.300 -0.063 0.000 1.045 75 V CB -0.604 31.179 31.823 -0.066 0.000 0.681 75 V HN 0.179 nan 8.190 nan 0.000 0.459 76 A N -0.227 122.475 122.820 -0.197 0.000 1.930 76 A HA -0.095 4.225 4.320 0.000 0.000 0.217 76 A C 1.816 179.385 177.584 -0.026 0.000 1.175 76 A CA 1.514 53.427 52.037 -0.207 0.000 0.627 76 A CB -0.532 18.225 19.000 -0.405 0.000 0.815 76 A HN 0.488 nan 8.150 nan 0.000 0.443 77 F N 0.047 119.999 119.950 0.004 0.000 2.797 77 F HA 0.235 4.762 4.527 -0.000 0.000 0.302 77 F C 0.972 176.772 175.800 0.000 0.000 1.130 77 F CA -0.520 57.483 58.000 0.006 0.000 1.387 77 F CB -0.587 38.423 39.000 0.017 0.000 1.107 77 F HN 0.082 nan 8.300 nan 0.000 0.577 78 K N 1.880 122.374 120.400 0.157 0.000 2.437 78 K HA -0.113 4.207 4.320 0.000 0.000 0.277 78 K C 0.033 176.674 176.600 0.067 0.000 1.073 78 K CA 0.524 56.865 56.287 0.090 0.000 1.105 78 K CB -0.090 32.438 32.500 0.047 0.000 0.881 78 K HN 0.165 nan 8.250 nan 0.000 0.475 79 D N 0.941 121.369 120.400 0.047 0.000 2.911 79 D HA -0.216 4.425 4.640 0.000 0.000 0.227 79 D C -0.450 175.855 176.300 0.009 0.000 1.164 79 D CA 1.342 55.352 54.000 0.018 0.000 0.782 79 D CB -1.344 39.462 40.800 0.010 0.000 1.094 79 D HN 0.663 nan 8.370 nan 0.000 0.425 80 A N 0.256 123.090 122.820 0.025 0.000 2.425 80 A HA 0.202 4.522 4.320 0.000 0.000 0.249 80 A C 1.258 178.784 177.584 -0.096 0.000 1.084 80 A CA 0.111 52.149 52.037 0.001 0.000 0.781 80 A CB 0.584 19.612 19.000 0.047 0.000 1.019 80 A HN 0.007 nan 8.150 nan 0.000 0.490 81 D N -0.068 120.260 120.400 -0.120 0.000 2.216 81 D HA 0.070 4.710 4.640 0.000 0.000 0.208 81 D C -0.521 175.387 176.300 -0.654 0.000 0.960 81 D CA 1.706 55.502 54.000 -0.340 0.000 0.861 81 D CB 0.109 40.767 40.800 -0.238 0.000 0.985 81 D HN 0.639 nan 8.370 nan 0.000 0.493 82 Y N -0.650 119.566 120.300 -0.140 0.000 2.477 82 Y HA 0.562 5.112 4.550 0.000 0.000 0.347 82 Y C -0.422 175.408 175.900 -0.116 0.000 0.981 82 Y CA -1.213 56.787 58.100 -0.166 0.000 1.033 82 Y CB 2.343 40.709 38.460 -0.156 0.000 1.245 82 Y HN -0.227 nan 8.280 nan 0.000 0.455 83 A N 3.094 125.923 122.820 0.015 0.000 2.385 83 A HA 0.752 5.073 4.320 0.000 0.000 0.290 83 A C -1.958 175.642 177.584 0.028 0.000 1.094 83 A CA -0.540 51.490 52.037 -0.012 0.000 0.729 83 A CB 0.597 19.453 19.000 -0.240 0.000 1.194 83 A HN 0.622 nan 8.150 nan 0.000 0.442 84 L N 2.902 124.172 121.223 0.078 0.000 2.265 84 L HA 0.432 4.772 4.340 0.000 0.000 0.289 84 L C -0.371 176.570 176.870 0.118 0.000 1.033 84 L CA 0.232 55.116 54.840 0.073 0.000 0.814 84 L CB 1.274 43.361 42.059 0.047 0.000 1.203 84 L HN 0.644 nan 8.230 nan 0.000 0.423 85 L N 4.989 126.299 121.223 0.145 0.000 2.360 85 L HA 0.282 4.622 4.340 0.000 0.000 0.265 85 L C 0.733 177.741 176.870 0.230 0.000 1.066 85 L CA -0.255 54.724 54.840 0.233 0.000 0.929 85 L CB 0.939 43.216 42.059 0.363 0.000 1.306 85 L HN 0.496 nan 8.230 nan 0.000 0.434 86 V N 1.151 121.166 119.914 0.169 0.000 2.575 86 V HA 0.077 4.197 4.120 0.000 0.000 0.242 86 V C 1.586 177.774 176.094 0.157 0.000 1.045 86 V CA 0.648 63.030 62.300 0.137 0.000 1.065 86 V CB -0.069 31.810 31.823 0.094 0.000 0.717 86 V HN 0.779 nan 8.190 nan 0.000 0.467 87 G N 0.297 109.174 108.800 0.128 0.000 2.305 87 G HA2 0.468 4.428 3.960 0.000 0.000 0.243 87 G HA3 0.468 4.428 3.960 0.000 0.000 0.243 87 G C -0.302 174.675 174.900 0.127 0.000 1.288 87 G CA 0.901 46.055 45.100 0.091 0.000 0.901 87 G HN 0.740 nan 8.290 nan 0.000 0.516 88 A N 1.386 124.286 122.820 0.134 0.000 2.588 88 A HA 0.888 5.208 4.320 0.000 0.000 0.290 88 A C 0.083 177.745 177.584 0.130 0.000 1.136 88 A CA -0.147 52.016 52.037 0.209 0.000 0.681 88 A CB 0.681 19.883 19.000 0.337 0.000 1.282 88 A HN 2.141 nan 8.150 nan 0.000 0.421 89 A N 1.855 124.762 122.820 0.145 0.000 2.488 89 A HA 0.574 4.894 4.320 0.000 0.000 0.249 89 A C -1.806 175.824 177.584 0.077 0.000 1.083 89 A CA -0.724 51.366 52.037 0.089 0.000 0.768 89 A CB -0.831 18.221 19.000 0.086 0.000 1.017 89 A HN 0.601 nan 8.150 nan 0.000 0.496 90 P HA 0.093 nan 4.420 nan 0.000 0.270 90 P C -0.370 176.953 177.300 0.038 0.000 1.223 90 P CA -0.268 62.858 63.100 0.043 0.000 0.785 90 P CB 0.507 32.226 31.700 0.031 0.000 0.923 91 R N 1.824 122.343 120.500 0.032 0.000 2.390 91 R HA 0.224 4.564 4.340 0.000 0.000 0.291 91 R C 0.418 176.730 176.300 0.020 0.000 1.070 91 R CA -0.163 55.953 56.100 0.026 0.000 1.014 91 R CB 0.651 30.964 30.300 0.022 0.000 1.007 91 R HN 0.539 nan 8.270 nan 0.000 0.466 92 K N 1.923 122.334 120.400 0.018 0.000 2.395 92 K HA 0.409 4.729 4.320 0.000 0.000 0.247 92 K C -1.236 175.371 176.600 0.011 0.000 0.973 92 K CA -0.593 55.702 56.287 0.014 0.000 0.828 92 K CB 2.006 34.514 32.500 0.014 0.000 1.272 92 K HN 0.610 nan 8.250 nan 0.000 0.439 93 A N 0.853 123.678 122.820 0.009 0.000 2.524 93 A HA 0.389 4.709 4.320 0.000 0.000 0.250 93 A C 1.068 178.656 177.584 0.007 0.000 1.078 93 A CA 1.005 53.046 52.037 0.007 0.000 0.761 93 A CB -0.900 18.103 19.000 0.006 0.000 1.012 93 A HN 1.204 nan 8.150 nan 0.000 0.500 94 G N 1.468 110.271 108.800 0.006 0.000 2.168 94 G HA2 -0.286 3.675 3.960 0.000 0.000 0.263 94 G HA3 -0.286 3.675 3.960 0.000 0.000 0.263 94 G C 0.344 175.248 174.900 0.007 0.000 0.977 94 G CA 0.672 45.775 45.100 0.006 0.000 0.659 94 G HN 1.363 nan 8.290 nan 0.000 0.533 95 M N 1.457 121.063 119.600 0.009 0.000 2.135 95 M HA 0.502 4.983 4.480 0.000 0.000 0.345 95 M C 0.575 176.881 176.300 0.011 0.000 1.340 95 M CA -0.323 54.984 55.300 0.011 0.000 1.162 95 M CB 0.344 32.952 32.600 0.014 0.000 1.570 95 M HN 0.344 nan 8.290 nan 0.000 0.454 96 E N 2.947 123.153 120.200 0.009 0.000 2.351 96 E HA 0.069 4.419 4.350 0.000 0.000 0.255 96 E C 0.743 177.349 176.600 0.010 0.000 1.188 96 E CA -0.434 55.970 56.400 0.008 0.000 0.940 96 E CB 0.991 30.695 29.700 0.007 0.000 1.094 96 E HN 0.822 nan 8.360 nan 0.000 0.474 97 R N 1.321 121.826 120.500 0.008 0.000 2.094 97 R HA -0.181 4.160 4.340 0.000 0.000 0.239 97 R C 2.301 178.608 176.300 0.012 0.000 1.137 97 R CA 2.235 58.340 56.100 0.009 0.000 0.943 97 R CB -0.403 29.899 30.300 0.004 0.000 0.850 97 R HN 0.541 nan 8.270 nan 0.000 0.433 98 R N -0.096 120.410 120.500 0.010 0.000 2.148 98 R HA -0.121 4.219 4.340 0.000 0.000 0.227 98 R C 1.113 177.423 176.300 0.016 0.000 1.103 98 R CA 1.821 57.928 56.100 0.011 0.000 0.983 98 R CB -0.430 29.874 30.300 0.008 0.000 0.874 98 R HN 0.279 nan 8.270 nan 0.000 0.451 99 D N 0.496 120.906 120.400 0.016 0.000 2.149 99 D HA -0.130 4.510 4.640 0.000 0.000 0.201 99 D C 1.872 178.188 176.300 0.027 0.000 0.972 99 D CA 0.462 54.473 54.000 0.019 0.000 0.835 99 D CB 0.032 40.841 40.800 0.016 0.000 0.966 99 D HN 0.157 nan 8.370 nan 0.000 0.476 100 L N 0.153 121.394 121.223 0.028 0.000 1.994 100 L HA -0.123 4.217 4.340 0.000 0.000 0.208 100 L C 2.173 179.073 176.870 0.050 0.000 1.071 100 L CA 1.201 56.064 54.840 0.039 0.000 0.745 100 L CB -0.754 41.325 42.059 0.034 0.000 0.892 100 L HN 0.055 nan 8.230 nan 0.000 0.431 101 L N -0.498 120.748 121.223 0.039 0.000 2.013 101 L HA -0.292 4.048 4.340 0.000 0.000 0.212 101 L C 2.643 179.543 176.870 0.050 0.000 1.073 101 L CA 1.861 56.725 54.840 0.040 0.000 0.753 101 L CB -1.016 41.057 42.059 0.023 0.000 0.890 101 L HN 0.466 nan 8.230 nan 0.000 0.432 102 Q N -1.623 118.202 119.800 0.041 0.000 2.046 102 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 102 Q C 2.210 178.241 176.000 0.052 0.000 0.975 102 Q CA 1.631 57.457 55.803 0.040 0.000 0.836 102 Q CB -0.274 28.481 28.738 0.027 0.000 0.896 102 Q HN 0.393 nan 8.270 nan 0.000 0.428 103 V N 1.942 121.889 119.914 0.054 0.000 2.307 103 V HA -0.232 3.889 4.120 0.000 0.000 0.245 103 V C 1.898 178.046 176.094 0.090 0.000 1.045 103 V CA 1.623 63.957 62.300 0.057 0.000 1.024 103 V CB -0.591 31.261 31.823 0.049 0.000 0.651 103 V HN 0.366 nan 8.190 nan 0.000 0.449 104 N N 0.886 119.666 118.700 0.133 0.000 2.166 104 N HA -0.123 4.617 4.740 0.000 0.000 0.186 104 N C 1.923 177.608 175.510 0.291 0.000 1.019 104 N CA 1.630 54.836 53.050 0.260 0.000 0.856 104 N CB -0.572 38.071 38.487 0.260 0.000 0.993 104 N HN 0.536 nan 8.380 nan 0.000 0.426 105 G N 1.124 110.024 108.800 0.166 0.000 2.450 105 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 105 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 105 G C 1.582 176.554 174.900 0.119 0.000 1.130 105 G CA 0.771 45.953 45.100 0.138 0.000 0.760 105 G HN 0.342 nan 8.290 nan 0.000 0.557 106 K N 0.040 120.490 120.400 0.083 0.000 2.103 106 K HA 0.099 4.419 4.320 0.000 0.000 0.204 106 K C 2.432 179.044 176.600 0.020 0.000 1.052 106 K CA 0.565 56.880 56.287 0.046 0.000 0.945 106 K CB -0.198 32.320 32.500 0.029 0.000 0.722 106 K HN 0.359 nan 8.250 nan 0.000 0.443 107 I N 0.365 120.927 120.570 -0.014 0.000 2.202 107 I HA -0.241 3.929 4.170 0.000 0.000 0.242 107 I C 1.746 177.707 176.117 -0.259 0.000 1.091 107 I CA 1.287 62.472 61.300 -0.191 0.000 1.368 107 I CB -0.228 37.539 38.000 -0.388 0.000 1.058 107 I HN 0.081 nan 8.210 nan 0.000 0.410 108 F N 0.477 120.467 119.950 0.067 0.000 2.407 108 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 108 F C 2.597 178.434 175.800 0.060 0.000 1.097 108 F CA 1.030 59.075 58.000 0.076 0.000 1.422 108 F CB -0.928 38.111 39.000 0.065 0.000 1.067 108 F HN -0.037 nan 8.300 nan 0.000 0.539 109 T N -0.666 113.982 114.554 0.156 0.000 2.737 109 T HA -0.206 4.144 4.350 0.000 0.000 0.265 109 T C 1.906 176.655 174.700 0.082 0.000 1.038 109 T CA 1.502 63.658 62.100 0.093 0.000 1.144 109 T CB -0.253 68.650 68.868 0.059 0.000 0.866 109 T HN 0.335 nan 8.240 nan 0.000 0.434 110 E N 0.809 121.044 120.200 0.059 0.000 2.077 110 E HA -0.190 4.160 4.350 0.000 0.000 0.193 110 E C 2.255 178.921 176.600 0.111 0.000 0.989 110 E CA 1.077 57.511 56.400 0.058 0.000 0.800 110 E CB -0.008 29.702 29.700 0.017 0.000 0.746 110 E HN 0.542 nan 8.360 nan 0.000 0.452 111 Q N -0.376 119.500 119.800 0.127 0.000 2.046 111 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 111 Q C 2.273 178.433 176.000 0.267 0.000 0.975 111 Q CA 1.147 57.119 55.803 0.281 0.000 0.836 111 Q CB -0.250 28.632 28.738 0.239 0.000 0.896 111 Q HN 0.410 nan 8.270 nan 0.000 0.428 112 G N 1.530 110.463 108.800 0.221 0.000 2.476 112 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 112 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 112 G C 1.417 176.416 174.900 0.164 0.000 1.164 112 G CA 0.731 45.950 45.100 0.198 0.000 0.768 112 G HN 0.172 nan 8.290 nan 0.000 0.560 113 R N 0.706 121.285 120.500 0.132 0.000 2.083 113 R HA -0.044 4.296 4.340 0.000 0.000 0.237 113 R C 3.023 179.407 176.300 0.140 0.000 1.137 113 R CA 1.347 57.514 56.100 0.113 0.000 0.951 113 R CB -0.929 29.420 30.300 0.082 0.000 0.851 113 R HN 0.364 nan 8.270 nan 0.000 0.434 114 A N 1.690 124.624 122.820 0.191 0.000 1.908 114 A HA -0.142 4.178 4.320 0.000 0.000 0.218 114 A C 2.397 180.136 177.584 0.258 0.000 1.181 114 A CA 1.216 53.400 52.037 0.245 0.000 0.627 114 A CB -0.649 18.555 19.000 0.339 0.000 0.818 114 A HN 0.173 nan 8.150 nan 0.000 0.445 115 L N -0.773 120.576 121.223 0.211 0.000 1.989 115 L HA -0.248 4.092 4.340 0.000 0.000 0.211 115 L C 3.106 180.031 176.870 0.092 0.000 1.071 115 L CA 1.310 56.177 54.840 0.045 0.000 0.749 115 L CB -0.545 41.471 42.059 -0.072 0.000 0.890 115 L HN 0.441 nan 8.230 nan 0.000 0.431 116 A N -0.855 122.044 122.820 0.131 0.000 2.024 116 A HA -0.262 4.058 4.320 0.000 0.000 0.220 116 A C 2.262 179.898 177.584 0.086 0.000 1.164 116 A CA 2.016 54.121 52.037 0.113 0.000 0.643 116 A CB -0.443 18.626 19.000 0.114 0.000 0.806 116 A HN 0.534 nan 8.150 nan 0.000 0.451 117 E N -0.539 119.718 120.200 0.094 0.000 2.140 117 E HA -0.035 4.315 4.350 0.000 0.000 0.191 117 E C 1.536 178.179 176.600 0.070 0.000 0.973 117 E CA 1.306 57.751 56.400 0.075 0.000 0.829 117 E CB 0.178 29.924 29.700 0.077 0.000 0.781 117 E HN 0.537 nan 8.360 nan 0.000 0.466 118 V N -2.824 117.144 119.914 0.091 0.000 3.548 118 V HA 0.524 4.644 4.120 0.000 0.000 0.279 118 V C 0.708 176.845 176.094 0.072 0.000 1.446 118 V CA 0.030 62.379 62.300 0.081 0.000 1.023 118 V CB 0.326 32.209 31.823 0.099 0.000 0.820 118 V HN 0.176 nan 8.190 nan 0.000 0.438 119 A N 1.213 124.071 122.820 0.063 0.000 2.259 119 A HA 0.565 4.886 4.320 0.000 0.000 0.278 119 A C 0.445 178.021 177.584 -0.013 0.000 1.107 119 A CA -0.536 51.513 52.037 0.019 0.000 0.828 119 A CB 0.271 19.247 19.000 -0.039 0.000 1.111 119 A HN 0.343 nan 8.150 nan 0.000 0.498 120 K N -0.173 120.197 120.400 -0.050 0.000 2.319 120 K HA 0.057 4.377 4.320 0.000 0.000 0.265 120 K C 0.317 176.879 176.600 -0.062 0.000 1.000 120 K CA -0.178 56.072 56.287 -0.062 0.000 0.943 120 K CB 0.638 33.076 32.500 -0.104 0.000 0.950 120 K HN 0.568 nan 8.250 nan 0.000 0.485 121 K N 1.307 121.680 120.400 -0.044 0.000 2.283 121 K HA -0.117 4.203 4.320 0.000 0.000 0.202 121 K C 0.599 177.172 176.600 -0.045 0.000 1.048 121 K CA 1.290 57.561 56.287 -0.026 0.000 0.948 121 K CB -0.034 32.459 32.500 -0.011 0.000 0.742 121 K HN 0.563 nan 8.250 nan 0.000 0.458 122 D N -0.608 119.740 120.400 -0.086 0.000 2.395 122 D HA -0.011 4.629 4.640 0.000 0.000 0.226 122 D C 0.081 176.255 176.300 -0.209 0.000 1.146 122 D CA -0.332 53.597 54.000 -0.118 0.000 0.830 122 D CB -0.554 40.168 40.800 -0.131 0.000 0.958 122 D HN -0.147 nan 8.370 nan 0.000 0.501 123 V N 0.654 120.440 119.914 -0.214 0.000 2.694 123 V HA -0.040 4.080 4.120 0.000 0.000 0.306 123 V C 0.108 175.986 176.094 -0.359 0.000 1.054 123 V CA 0.072 62.185 62.300 -0.312 0.000 1.161 123 V CB 0.236 31.904 31.823 -0.259 0.000 0.916 123 V HN 0.047 nan 8.190 nan 0.000 0.490 124 K N 5.329 125.426 120.400 -0.506 0.000 2.234 124 K HA 0.604 4.924 4.320 0.000 0.000 0.277 124 K C -1.011 175.433 176.600 -0.260 0.000 1.038 124 K CA -0.397 55.585 56.287 -0.509 0.000 0.888 124 K CB 1.760 33.637 32.500 -1.038 0.000 1.091 124 K HN 0.555 nan 8.250 nan 0.000 0.467 125 V N 4.472 124.338 119.914 -0.080 0.000 2.495 125 V HA 0.394 4.514 4.120 0.000 0.000 0.298 125 V C -1.057 175.131 176.094 0.157 0.000 1.031 125 V CA -1.012 61.220 62.300 -0.112 0.000 0.871 125 V CB 1.581 33.078 31.823 -0.543 0.000 0.988 125 V HN 0.527 nan 8.190 nan 0.000 0.432 126 L N 6.295 127.588 121.223 0.118 0.000 2.356 126 L HA 0.737 5.077 4.340 0.000 0.000 0.277 126 L C -0.680 176.211 176.870 0.033 0.000 0.996 126 L CA -0.086 54.791 54.840 0.061 0.000 0.822 126 L CB 1.910 43.942 42.059 -0.045 0.000 1.256 126 L HN 0.414 nan 8.230 nan 0.000 0.413 127 V N 6.411 126.342 119.914 0.027 0.000 2.394 127 V HA 0.341 4.461 4.120 0.000 0.000 0.282 127 V C 0.666 176.740 176.094 -0.033 0.000 1.031 127 V CA -0.277 62.054 62.300 0.051 0.000 0.881 127 V CB 1.333 33.173 31.823 0.029 0.000 0.982 127 V HN 0.769 nan 8.190 nan 0.000 0.451 128 V N 3.494 123.412 119.914 0.007 0.000 3.048 128 V HA 0.268 4.388 4.120 0.000 0.000 0.241 128 V C 1.465 177.572 176.094 0.022 0.000 1.129 128 V CA 0.887 63.172 62.300 -0.026 0.000 1.128 128 V CB 0.134 31.952 31.823 -0.008 0.000 0.849 128 V HN 0.894 nan 8.190 nan 0.000 0.475 129 G N 1.453 110.317 108.800 0.107 0.000 2.398 129 G HA2 0.149 4.109 3.960 0.000 0.000 0.246 129 G HA3 0.149 4.109 3.960 0.000 0.000 0.246 129 G C -0.226 174.723 174.900 0.082 0.000 1.289 129 G CA -0.122 45.069 45.100 0.152 0.000 0.869 129 G HN 0.241 nan 8.290 nan 0.000 0.543 130 N N 1.702 120.459 118.700 0.095 0.000 2.525 130 N HA 0.253 4.993 4.740 0.000 0.000 0.271 130 N C -2.315 173.220 175.510 0.042 0.000 1.194 130 N CA -1.066 52.028 53.050 0.073 0.000 0.964 130 N CB 1.542 40.088 38.487 0.098 0.000 1.126 130 N HN 0.238 nan 8.380 nan 0.000 0.452 131 P HA 0.157 nan 4.420 nan 0.000 0.286 131 P C 0.013 177.284 177.300 -0.048 0.000 1.321 131 P CA -0.239 62.862 63.100 0.001 0.000 0.790 131 P CB 0.608 32.302 31.700 -0.010 0.000 0.897 132 A N 5.221 128.044 122.820 0.004 0.000 1.873 132 A HA -0.296 4.025 4.320 0.000 0.000 0.218 132 A C 1.861 179.401 177.584 -0.073 0.000 1.193 132 A CA 2.269 54.272 52.037 -0.058 0.000 0.629 132 A CB -1.428 17.545 19.000 -0.045 0.000 0.826 132 A HN 0.438 nan 8.150 nan 0.000 0.447 133 N N -0.699 117.991 118.700 -0.017 0.000 2.120 133 N HA -0.072 4.668 4.740 0.000 0.000 0.188 133 N C 1.612 177.114 175.510 -0.013 0.000 1.024 133 N CA 1.901 54.953 53.050 0.003 0.000 0.852 133 N CB -0.640 37.861 38.487 0.023 0.000 1.003 133 N HN 0.478 nan 8.380 nan 0.000 0.424 134 T N 0.621 115.148 114.554 -0.046 0.000 2.942 134 T HA 0.037 4.387 4.350 0.000 0.000 0.265 134 T C 1.369 175.983 174.700 -0.143 0.000 1.062 134 T CA 0.581 62.642 62.100 -0.065 0.000 1.139 134 T CB -0.149 68.692 68.868 -0.045 0.000 0.883 134 T HN 0.224 nan 8.240 nan 0.000 0.468 135 N N 1.769 120.309 118.700 -0.267 0.000 2.188 135 N HA 0.018 4.758 4.740 0.000 0.000 0.184 135 N C 2.057 177.339 175.510 -0.379 0.000 1.018 135 N CA 1.184 53.889 53.050 -0.575 0.000 0.858 135 N CB -0.452 37.237 38.487 -1.330 0.000 0.989 135 N HN 0.410 nan 8.380 nan 0.000 0.426 136 A N 0.876 123.594 122.820 -0.170 0.000 1.969 136 A HA -0.056 4.264 4.320 0.000 0.000 0.218 136 A C 2.230 179.862 177.584 0.080 0.000 1.169 136 A CA 0.801 52.876 52.037 0.064 0.000 0.635 136 A CB -0.564 18.532 19.000 0.160 0.000 0.810 136 A HN 0.260 nan 8.150 nan 0.000 0.445 137 L N -0.179 121.035 121.223 -0.015 0.000 2.056 137 L HA -0.076 4.264 4.340 0.000 0.000 0.207 137 L C 2.151 178.776 176.870 -0.409 0.000 1.078 137 L CA 1.802 56.513 54.840 -0.215 0.000 0.749 137 L CB -0.357 41.636 42.059 -0.110 0.000 0.901 137 L HN 0.395 nan 8.230 nan 0.000 0.433 138 I N -0.237 120.209 120.570 -0.208 0.000 2.315 138 I HA -0.243 3.927 4.170 0.000 0.000 0.248 138 I C 2.623 178.670 176.117 -0.117 0.000 1.117 138 I CA 1.041 62.255 61.300 -0.144 0.000 1.404 138 I CB -0.645 37.338 38.000 -0.027 0.000 1.071 138 I HN 0.389 nan 8.210 nan 0.000 0.419 139 A N 1.130 123.926 122.820 -0.039 0.000 1.858 139 A HA -0.266 4.054 4.320 0.000 0.000 0.216 139 A C 2.302 179.673 177.584 -0.356 0.000 1.190 139 A CA 2.071 54.112 52.037 0.008 0.000 0.617 139 A CB -1.159 18.022 19.000 0.301 0.000 0.827 139 A HN 0.610 nan 8.150 nan 0.000 0.443 140 Y N -0.293 119.582 120.300 -0.708 0.000 2.242 140 Y HA 0.018 4.568 4.550 0.000 0.000 0.291 140 Y C 1.920 177.557 175.900 -0.439 0.000 1.137 140 Y CA 1.596 59.064 58.100 -1.052 0.000 1.181 140 Y CB -0.598 37.332 38.460 -0.883 0.000 0.989 140 Y HN 0.156 nan 8.280 nan 0.000 0.527 141 K N 0.420 120.436 120.400 -0.640 0.000 2.211 141 K HA -0.110 4.210 4.320 0.000 0.000 0.204 141 K C 0.996 177.489 176.600 -0.178 0.000 1.047 141 K CA 1.310 57.352 56.287 -0.408 0.000 0.935 141 K CB -0.162 32.047 32.500 -0.485 0.000 0.728 141 K HN 0.431 nan 8.250 nan 0.000 0.452 142 N N -0.129 118.480 118.700 -0.151 0.000 2.268 142 N HA 0.056 4.796 4.740 0.000 0.000 0.204 142 N C -0.655 174.844 175.510 -0.018 0.000 1.124 142 N CA 0.146 53.163 53.050 -0.056 0.000 0.838 142 N CB 1.237 39.715 38.487 -0.015 0.000 0.994 142 N HN 0.009 nan 8.380 nan 0.000 0.489 143 A N 1.910 124.705 122.820 -0.041 0.000 3.150 143 A HA 0.330 4.650 4.320 0.000 0.000 0.328 143 A C -2.391 175.234 177.584 0.067 0.000 1.104 143 A CA -1.313 50.747 52.037 0.038 0.000 0.937 143 A CB 0.159 19.205 19.000 0.076 0.000 1.073 143 A HN -0.106 nan 8.150 nan 0.000 0.497 144 P HA 0.138 nan 4.420 nan 0.000 0.258 144 P C 1.077 178.418 177.300 0.068 0.000 1.172 144 P CA 2.111 65.243 63.100 0.053 0.000 0.762 144 P CB 0.351 32.076 31.700 0.042 0.000 0.764 145 G N 1.986 110.827 108.800 0.069 0.000 2.175 145 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 145 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 145 G C -0.208 174.744 174.900 0.086 0.000 0.982 145 G CA -0.231 44.909 45.100 0.066 0.000 0.641 145 G HN 0.495 nan 8.290 nan 0.000 0.527 146 L N 0.375 121.675 121.223 0.129 0.000 2.330 146 L HA 0.437 4.777 4.340 0.000 0.000 0.271 146 L C 0.699 177.682 176.870 0.187 0.000 1.013 146 L CA -0.981 53.966 54.840 0.179 0.000 0.816 146 L CB 1.655 43.900 42.059 0.310 0.000 1.287 146 L HN 0.271 nan 8.230 nan 0.000 0.435 147 N N 2.149 120.948 118.700 0.165 0.000 2.475 147 N HA 0.084 4.824 4.740 0.000 0.000 0.267 147 N C -1.879 173.742 175.510 0.185 0.000 1.169 147 N CA -1.246 51.878 53.050 0.124 0.000 0.947 147 N CB 1.473 40.007 38.487 0.078 0.000 1.061 147 N HN 0.316 nan 8.380 nan 0.000 0.466 148 P HA -0.132 nan 4.420 nan 0.000 0.218 148 P C 0.867 178.150 177.300 -0.028 0.000 1.148 148 P CA 1.088 64.090 63.100 -0.164 0.000 0.822 148 P CB 0.150 31.499 31.700 -0.585 0.000 0.784 149 R N -0.839 119.681 120.500 0.033 0.000 2.285 149 R HA 0.020 4.360 4.340 0.000 0.000 0.213 149 R C 1.001 177.470 176.300 0.281 0.000 1.068 149 R CA 0.574 56.749 56.100 0.124 0.000 1.004 149 R CB -0.726 29.588 30.300 0.024 0.000 0.873 149 R HN 0.236 nan 8.270 nan 0.000 0.467 150 N N -0.079 118.800 118.700 0.299 0.000 2.461 150 N HA -0.008 4.732 4.740 0.000 0.000 0.188 150 N C -0.713 174.936 175.510 0.232 0.000 1.134 150 N CA 0.470 53.726 53.050 0.343 0.000 0.878 150 N CB 0.131 38.695 38.487 0.129 0.000 0.972 150 N HN -0.016 nan 8.380 nan 0.000 0.456 151 F N 0.286 120.369 119.950 0.221 0.000 2.388 151 F HA 0.324 4.851 4.527 0.000 0.000 0.358 151 F C 0.773 176.659 175.800 0.142 0.000 1.122 151 F CA -0.834 57.286 58.000 0.200 0.000 1.056 151 F CB 1.309 40.425 39.000 0.193 0.000 1.155 151 F HN -0.244 nan 8.300 nan 0.000 0.461 152 T N 0.376 115.079 114.554 0.250 0.000 2.906 152 T HA 0.928 5.279 4.350 0.000 0.000 0.295 152 T C -0.788 173.971 174.700 0.097 0.000 1.075 152 T CA -0.965 61.206 62.100 0.118 0.000 1.005 152 T CB 1.948 70.803 68.868 -0.023 0.000 1.136 152 T HN 0.689 nan 8.240 nan 0.000 0.498 153 A N 2.367 125.216 122.820 0.048 0.000 2.356 153 A HA 0.772 5.092 4.320 0.000 0.000 0.323 153 A C -0.207 177.337 177.584 -0.067 0.000 1.119 153 A CA -1.094 50.928 52.037 -0.024 0.000 0.790 153 A CB 1.449 20.445 19.000 -0.007 0.000 1.273 153 A HN 1.052 nan 8.150 nan 0.000 0.452 154 M N 2.632 122.126 119.600 -0.176 0.000 2.105 154 M HA 0.246 4.726 4.480 0.000 0.000 0.350 154 M C 0.550 176.729 176.300 -0.202 0.000 1.308 154 M CA 0.296 55.480 55.300 -0.193 0.000 1.108 154 M CB 0.448 32.886 32.600 -0.271 0.000 1.622 154 M HN 0.788 nan 8.290 nan 0.000 0.468 155 T N 0.101 114.609 114.554 -0.077 0.000 3.085 155 T HA 0.187 4.537 4.350 0.000 0.000 0.264 155 T C 1.254 175.955 174.700 0.002 0.000 1.019 155 T CA -0.406 61.661 62.100 -0.054 0.000 0.910 155 T CB -0.028 68.827 68.868 -0.022 0.000 1.059 155 T HN 0.701 nan 8.240 nan 0.000 0.542 156 R N 1.055 121.557 120.500 0.004 0.000 2.148 156 R HA 0.203 4.543 4.340 0.000 0.000 0.227 156 R C 1.894 178.237 176.300 0.071 0.000 1.103 156 R CA 0.674 56.789 56.100 0.025 0.000 0.983 156 R CB -1.155 29.166 30.300 0.035 0.000 0.874 156 R HN 0.424 nan 8.270 nan 0.000 0.451 157 L N 0.425 121.666 121.223 0.030 0.000 2.056 157 L HA -0.085 4.255 4.340 0.000 0.000 0.207 157 L C 1.206 178.123 176.870 0.078 0.000 1.078 157 L CA 1.982 56.852 54.840 0.050 0.000 0.749 157 L CB -0.589 41.486 42.059 0.027 0.000 0.901 157 L HN 0.147 nan 8.230 nan 0.000 0.433 158 D N -1.354 119.101 120.400 0.093 0.000 2.123 158 D HA -0.258 4.382 4.640 0.000 0.000 0.196 158 D C 2.019 178.366 176.300 0.078 0.000 0.992 158 D CA 1.500 55.549 54.000 0.082 0.000 0.833 158 D CB -0.324 40.540 40.800 0.108 0.000 0.954 158 D HN 0.553 nan 8.370 nan 0.000 0.455 159 H N 1.257 120.331 119.070 0.007 0.000 2.319 159 H HA -0.104 4.452 4.556 0.000 0.000 0.299 159 H C 1.586 176.927 175.328 0.022 0.000 1.092 159 H CA 1.428 57.484 56.048 0.013 0.000 1.302 159 H CB 0.280 30.047 29.762 0.007 0.000 1.373 159 H HN 0.019 nan 8.280 nan 0.000 0.497 160 N N 0.801 119.618 118.700 0.196 0.000 2.188 160 N HA -0.099 4.641 4.740 0.000 0.000 0.184 160 N C 2.234 177.769 175.510 0.042 0.000 1.018 160 N CA 0.697 53.815 53.050 0.115 0.000 0.858 160 N CB -0.426 38.128 38.487 0.112 0.000 0.989 160 N HN 0.384 nan 8.380 nan 0.000 0.426 161 R N 0.703 121.220 120.500 0.028 0.000 2.091 161 R HA -0.044 4.296 4.340 0.000 0.000 0.238 161 R C 2.178 178.461 176.300 -0.029 0.000 1.136 161 R CA 1.479 57.576 56.100 -0.005 0.000 0.959 161 R CB -0.356 29.928 30.300 -0.027 0.000 0.856 161 R HN 0.208 nan 8.270 nan 0.000 0.437 162 A N 1.365 124.153 122.820 -0.054 0.000 1.877 162 A HA -0.208 4.112 4.320 0.000 0.000 0.216 162 A C 1.922 179.593 177.584 0.145 0.000 1.186 162 A CA 1.534 53.563 52.037 -0.013 0.000 0.620 162 A CB -0.277 18.733 19.000 0.016 0.000 0.822 162 A HN 0.221 nan 8.150 nan 0.000 0.443 163 K N -0.270 120.138 120.400 0.013 0.000 2.057 163 K HA -0.013 4.307 4.320 0.000 0.000 0.207 163 K C 2.308 178.944 176.600 0.060 0.000 1.049 163 K CA 1.083 57.377 56.287 0.010 0.000 0.931 163 K CB -0.348 32.124 32.500 -0.046 0.000 0.714 163 K HN 0.428 nan 8.250 nan 0.000 0.440 164 A N 1.437 124.291 122.820 0.055 0.000 1.908 164 A HA -0.219 4.101 4.320 0.000 0.000 0.218 164 A C 2.098 179.746 177.584 0.106 0.000 1.181 164 A CA 1.415 53.489 52.037 0.062 0.000 0.627 164 A CB -0.347 18.681 19.000 0.046 0.000 0.818 164 A HN 0.212 nan 8.150 nan 0.000 0.445 165 Q N -1.152 118.744 119.800 0.159 0.000 2.123 165 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 165 Q C 2.088 178.305 176.000 0.363 0.000 0.966 165 Q CA 1.126 57.086 55.803 0.261 0.000 0.845 165 Q CB -0.503 28.405 28.738 0.283 0.000 0.907 165 Q HN 0.588 nan 8.270 nan 0.000 0.439 166 L N 0.857 122.305 121.223 0.375 0.000 2.083 166 L HA -0.083 4.257 4.340 0.000 0.000 0.209 166 L C 2.140 179.030 176.870 0.033 0.000 1.083 166 L CA 1.890 56.841 54.840 0.184 0.000 0.752 166 L CB -0.770 41.324 42.059 0.059 0.000 0.899 166 L HN 0.116 nan 8.230 nan 0.000 0.433 167 A N -0.643 122.203 122.820 0.044 0.000 1.877 167 A HA -0.256 4.064 4.320 0.000 0.000 0.216 167 A C 2.368 179.951 177.584 -0.003 0.000 1.186 167 A CA 2.061 54.098 52.037 -0.000 0.000 0.620 167 A CB -0.519 18.485 19.000 0.006 0.000 0.822 167 A HN 0.473 nan 8.150 nan 0.000 0.443 168 K N -0.575 119.848 120.400 0.039 0.000 2.057 168 K HA -0.178 4.142 4.320 0.000 0.000 0.207 168 K C 2.204 178.797 176.600 -0.012 0.000 1.049 168 K CA 1.713 58.017 56.287 0.028 0.000 0.931 168 K CB -0.118 32.423 32.500 0.068 0.000 0.714 168 K HN 0.363 nan 8.250 nan 0.000 0.440 169 K N 0.763 121.149 120.400 -0.024 0.000 2.097 169 K HA -0.110 4.210 4.320 0.000 0.000 0.206 169 K C 1.592 178.044 176.600 -0.246 0.000 1.049 169 K CA 2.012 58.185 56.287 -0.189 0.000 0.933 169 K CB -0.235 31.979 32.500 -0.476 0.000 0.717 169 K HN 0.258 nan 8.250 nan 0.000 0.442 170 T N -3.555 110.881 114.554 -0.198 0.000 3.105 170 T HA 0.256 4.606 4.350 0.000 0.000 0.253 170 T C 1.053 175.681 174.700 -0.120 0.000 1.047 170 T CA 0.100 62.087 62.100 -0.188 0.000 0.944 170 T CB 0.037 68.795 68.868 -0.182 0.000 1.016 170 T HN 0.327 nan 8.240 nan 0.000 0.544 171 G N 1.837 110.582 108.800 -0.090 0.000 2.283 171 G HA2 -0.219 3.741 3.960 0.000 0.000 0.280 171 G HA3 -0.219 3.741 3.960 0.000 0.000 0.280 171 G C 0.151 175.018 174.900 -0.054 0.000 1.029 171 G CA 0.620 45.683 45.100 -0.062 0.000 0.840 171 G HN 1.225 nan 8.290 nan 0.000 0.505 172 T N -2.105 112.416 114.554 -0.055 0.000 2.924 172 T HA 0.751 5.101 4.350 0.000 0.000 0.291 172 T C 0.767 175.446 174.700 -0.035 0.000 1.045 172 T CA 0.441 62.513 62.100 -0.048 0.000 1.015 172 T CB 2.064 70.896 68.868 -0.060 0.000 1.103 172 T HN 1.479 nan 8.240 nan 0.000 0.496 173 G N 0.937 109.719 108.800 -0.029 0.000 2.441 173 G HA2 0.341 4.301 3.960 0.000 0.000 0.243 173 G HA3 0.341 4.301 3.960 0.000 0.000 0.243 173 G C 1.086 175.973 174.900 -0.021 0.000 1.281 173 G CA -0.223 44.865 45.100 -0.020 0.000 0.854 173 G HN 0.908 nan 8.290 nan 0.000 0.560 174 V N 1.544 121.451 119.914 -0.011 0.000 2.720 174 V HA -0.104 4.016 4.120 0.000 0.000 0.256 174 V C 2.234 178.320 176.094 -0.013 0.000 1.082 174 V CA 2.364 64.659 62.300 -0.008 0.000 1.101 174 V CB -0.366 31.460 31.823 0.006 0.000 0.693 174 V HN 0.884 nan 8.190 nan 0.000 0.479 175 D N -0.966 119.426 120.400 -0.013 0.000 2.363 175 D HA -0.120 4.520 4.640 0.000 0.000 0.220 175 D C 1.668 177.952 176.300 -0.026 0.000 0.994 175 D CA 0.286 54.278 54.000 -0.014 0.000 0.890 175 D CB -0.296 40.498 40.800 -0.010 0.000 0.906 175 D HN 0.334 nan 8.370 nan 0.000 0.530 176 R N 0.281 120.761 120.500 -0.034 0.000 2.393 176 R HA 0.246 4.586 4.340 0.000 0.000 0.244 176 R C 0.251 176.514 176.300 -0.061 0.000 0.920 176 R CA -0.392 55.681 56.100 -0.045 0.000 1.076 176 R CB 0.481 30.755 30.300 -0.043 0.000 1.119 176 R HN 0.221 nan 8.270 nan 0.000 0.524 177 I N 2.184 122.717 120.570 -0.061 0.000 2.371 177 I HA 0.261 4.431 4.170 0.000 0.000 0.290 177 I C 0.507 176.564 176.117 -0.101 0.000 1.028 177 I CA -0.109 61.142 61.300 -0.082 0.000 1.345 177 I CB 0.718 38.676 38.000 -0.070 0.000 1.407 177 I HN -0.178 nan 8.210 nan 0.000 0.501 178 R N 4.850 125.265 120.500 -0.143 0.000 2.808 178 R HA 0.516 4.856 4.340 0.000 0.000 0.272 178 R C -0.277 175.837 176.300 -0.311 0.000 0.995 178 R CA -1.079 54.899 56.100 -0.204 0.000 0.917 178 R CB 1.832 32.005 30.300 -0.212 0.000 1.217 178 R HN 0.468 nan 8.270 nan 0.000 0.471 179 R N 0.158 120.339 120.500 -0.531 0.000 3.422 179 R HA -0.193 4.147 4.340 0.000 0.000 0.267 179 R C -0.119 176.000 176.300 -0.301 0.000 1.074 179 R CA 0.388 55.923 56.100 -0.942 0.000 0.718 179 R CB -1.431 28.254 30.300 -1.025 0.000 1.157 179 R HN 0.460 nan 8.270 nan 0.000 0.440 180 M N 0.176 119.690 119.600 -0.142 0.000 2.241 180 M HA 0.242 4.723 4.480 0.000 0.000 0.335 180 M C -0.194 176.236 176.300 0.218 0.000 1.122 180 M CA 0.847 56.109 55.300 -0.065 0.000 1.164 180 M CB 1.403 33.760 32.600 -0.404 0.000 1.459 180 M HN 0.126 nan 8.290 nan 0.000 0.461 181 T N 3.453 118.106 114.554 0.165 0.000 2.952 181 T HA 0.654 5.004 4.350 0.000 0.000 0.305 181 T C -1.459 173.207 174.700 -0.057 0.000 1.064 181 T CA -0.672 61.466 62.100 0.063 0.000 1.008 181 T CB 1.543 70.328 68.868 -0.139 0.000 1.078 181 T HN 0.470 nan 8.240 nan 0.000 0.459 182 V N 2.903 122.773 119.914 -0.074 0.000 2.378 182 V HA 0.488 4.608 4.120 0.000 0.000 0.288 182 V C -1.125 174.910 176.094 -0.099 0.000 1.016 182 V CA -0.904 61.374 62.300 -0.037 0.000 0.840 182 V CB 1.100 32.944 31.823 0.036 0.000 0.994 182 V HN 0.846 nan 8.190 nan 0.000 0.431 183 W N 3.392 124.655 121.300 -0.061 0.000 2.512 183 W HA 0.759 5.419 4.660 -0.000 0.000 0.335 183 W C 0.857 177.143 176.519 -0.388 0.000 1.088 183 W CA 0.968 58.222 57.345 -0.152 0.000 1.236 183 W CB 1.595 31.119 29.460 0.108 0.000 1.307 183 W HN 1.035 nan 8.180 nan 0.000 0.567 184 G N 1.620 109.949 108.800 -0.786 0.000 2.464 184 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 184 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 184 G C -0.698 173.860 174.900 -0.571 0.000 1.186 184 G CA -0.759 43.695 45.100 -1.077 0.000 1.010 184 G HN 0.549 nan 8.290 nan 0.000 0.585 185 N N 0.293 118.832 118.700 -0.268 0.000 2.493 185 N HA 0.450 5.190 4.740 0.000 0.000 0.275 185 N C -0.121 175.374 175.510 -0.026 0.000 1.186 185 N CA -0.289 52.695 53.050 -0.110 0.000 0.978 185 N CB 0.888 39.341 38.487 -0.057 0.000 1.184 185 N HN 0.739 nan 8.380 nan 0.000 0.487 186 H N 0.796 119.819 119.070 -0.078 0.000 3.092 186 H HA 0.362 4.918 4.556 -0.000 0.000 0.263 186 H C -0.511 174.794 175.328 -0.039 0.000 1.611 186 H CA 0.061 56.078 56.048 -0.052 0.000 1.457 186 H CB -0.655 29.082 29.762 -0.043 0.000 1.731 186 H HN 0.519 nan 8.280 nan 0.000 0.532 187 S N 0.846 116.408 115.700 -0.230 0.000 2.714 187 S HA 0.133 4.603 4.470 0.000 0.000 0.280 187 S C 0.852 175.360 174.600 -0.152 0.000 1.200 187 S CA -0.243 57.822 58.200 -0.225 0.000 0.900 187 S CB 0.168 63.297 63.200 -0.120 0.000 1.235 187 S HN 0.374 nan 8.310 nan 0.000 0.512 188 S N 0.043 115.678 115.700 -0.109 0.000 2.561 188 S HA 0.038 4.508 4.470 0.000 0.000 0.225 188 S C 1.477 176.047 174.600 -0.049 0.000 0.977 188 S CA 1.092 59.245 58.200 -0.078 0.000 0.926 188 S CB -1.125 62.035 63.200 -0.066 0.000 0.769 188 S HN 1.268 nan 8.310 nan 0.000 0.533 189 T N 0.587 115.115 114.554 -0.043 0.000 3.129 189 T HA 0.313 4.663 4.350 0.000 0.000 0.251 189 T C 0.741 175.453 174.700 0.019 0.000 1.117 189 T CA -0.387 61.702 62.100 -0.019 0.000 1.034 189 T CB -0.883 67.972 68.868 -0.022 0.000 0.968 189 T HN 0.653 nan 8.240 nan 0.000 0.526 190 M N 0.724 120.334 119.600 0.017 0.000 2.246 190 M HA 0.393 4.874 4.480 0.000 0.000 0.327 190 M C -0.471 175.946 176.300 0.195 0.000 1.090 190 M CA -0.291 55.048 55.300 0.065 0.000 1.087 190 M CB -0.136 32.483 32.600 0.032 0.000 1.587 190 M HN 0.058 nan 8.290 nan 0.000 0.444 191 F N 5.010 125.021 119.950 0.103 0.000 2.430 191 F HA 0.680 5.207 4.527 0.000 0.000 0.362 191 F C -2.758 173.242 175.800 0.333 0.000 1.103 191 F CA -3.242 54.875 58.000 0.195 0.000 1.045 191 F CB 1.156 40.271 39.000 0.190 0.000 1.276 191 F HN 0.416 nan 8.300 nan 0.000 0.444 192 P HA 0.181 nan 4.420 nan 0.000 0.287 192 P C -1.199 175.973 177.300 -0.213 0.000 1.281 192 P CA -0.051 63.014 63.100 -0.059 0.000 0.781 192 P CB 1.406 33.169 31.700 0.106 0.000 0.903 193 D N 3.291 123.578 120.400 -0.189 0.000 2.381 193 D HA 0.192 4.832 4.640 0.000 0.000 0.235 193 D C 0.545 176.852 176.300 0.011 0.000 1.068 193 D CA -0.474 53.477 54.000 -0.083 0.000 0.832 193 D CB 0.884 41.877 40.800 0.322 0.000 1.101 193 D HN 0.200 nan 8.370 nan 0.000 0.515 194 L N 3.288 124.339 121.223 -0.286 0.000 2.607 194 L HA 0.118 4.458 4.340 0.000 0.000 0.228 194 L C 1.358 177.967 176.870 -0.434 0.000 1.123 194 L CA -0.138 54.374 54.840 -0.546 0.000 0.890 194 L CB -0.019 41.300 42.059 -1.232 0.000 1.103 194 L HN 0.373 nan 8.230 nan 0.000 0.468 195 F N -0.365 119.532 119.950 -0.087 0.000 2.293 195 F HA -0.150 4.377 4.527 0.000 0.000 0.300 195 F C 2.265 177.796 175.800 -0.447 0.000 1.086 195 F CA 1.136 58.989 58.000 -0.246 0.000 1.375 195 F CB -0.197 38.655 39.000 -0.247 0.000 1.045 195 F HN 0.230 nan 8.300 nan 0.000 0.516 196 H N -1.622 117.651 119.070 0.338 0.000 2.755 196 H HA 0.505 5.061 4.556 0.000 0.000 0.273 196 H C 0.898 176.297 175.328 0.119 0.000 1.055 196 H CA 0.279 56.507 56.048 0.300 0.000 1.191 196 H CB -0.256 29.827 29.762 0.536 0.000 1.536 196 H HN 0.074 nan 8.280 nan 0.000 0.529 197 A N 1.536 124.394 122.820 0.063 0.000 2.351 197 A HA 0.311 4.631 4.320 0.000 0.000 0.257 197 A C 0.169 177.692 177.584 -0.101 0.000 1.087 197 A CA -0.110 51.888 52.037 -0.064 0.000 0.798 197 A CB 0.749 19.674 19.000 -0.125 0.000 1.033 197 A HN 0.327 nan 8.150 nan 0.000 0.488 198 E N -0.091 120.029 120.200 -0.133 0.000 2.288 198 E HA 0.521 4.871 4.350 0.000 0.000 0.268 198 E C -1.646 174.883 176.600 -0.118 0.000 0.885 198 E CA -0.792 55.539 56.400 -0.115 0.000 0.767 198 E CB 2.382 32.019 29.700 -0.104 0.000 1.220 198 E HN 0.292 nan 8.360 nan 0.000 0.427 199 V N 3.488 123.338 119.914 -0.107 0.000 2.305 199 V HA 0.172 4.292 4.120 0.000 0.000 0.275 199 V C -0.094 175.950 176.094 -0.083 0.000 1.020 199 V CA -0.532 61.707 62.300 -0.101 0.000 0.811 199 V CB 0.656 32.408 31.823 -0.118 0.000 1.031 199 V HN 0.783 nan 8.190 nan 0.000 0.439 206 R N 1.458 121.925 120.500 -0.056 0.000 2.428 206 R HA 0.635 4.975 4.340 0.000 0.000 0.294 206 R C -2.713 173.548 176.300 -0.066 0.000 1.000 206 R CA -1.675 54.392 56.100 -0.054 0.000 0.960 206 R CB 1.309 31.574 30.300 -0.059 0.000 1.076 206 R HN -0.084 nan 8.270 nan 0.000 0.475 207 P HA 0.005 nan 4.420 nan 0.000 0.268 207 P C -0.397 176.840 177.300 -0.105 0.000 1.204 207 P CA 0.321 63.385 63.100 -0.061 0.000 0.768 207 P CB 1.119 32.800 31.700 -0.032 0.000 0.842 208 A N 4.268 127.001 122.820 -0.145 0.000 1.892 208 A HA -0.184 4.136 4.320 0.000 0.000 0.218 208 A C 1.759 179.208 177.584 -0.225 0.000 1.188 208 A CA 1.695 53.605 52.037 -0.212 0.000 0.631 208 A CB -1.496 17.334 19.000 -0.284 0.000 0.822 208 A HN 0.574 nan 8.150 nan 0.000 0.447 209 L N -0.511 120.586 121.223 -0.211 0.000 2.622 209 L HA -0.055 4.285 4.340 0.000 0.000 0.233 209 L C 1.926 178.731 176.870 -0.108 0.000 1.156 209 L CA 0.564 55.296 54.840 -0.180 0.000 0.866 209 L CB -0.347 41.600 42.059 -0.187 0.000 0.980 209 L HN 0.449 nan 8.230 nan 0.000 0.448 210 E N -0.167 119.973 120.200 -0.100 0.000 2.385 210 E HA -0.000 4.350 4.350 0.000 0.000 0.194 210 E C 1.853 178.392 176.600 -0.101 0.000 1.013 210 E CA 0.482 56.835 56.400 -0.079 0.000 0.866 210 E CB 0.283 29.946 29.700 -0.061 0.000 0.832 210 E HN 0.545 nan 8.360 nan 0.000 0.500 211 L N -0.189 120.949 121.223 -0.141 0.000 2.500 211 L HA 0.150 4.490 4.340 0.000 0.000 0.219 211 L C 0.980 177.715 176.870 -0.225 0.000 1.057 211 L CA -0.067 54.670 54.840 -0.172 0.000 0.854 211 L CB 0.285 42.234 42.059 -0.185 0.000 1.078 211 L HN -0.057 nan 8.230 nan 0.000 0.480 215 M N 0.333 119.996 119.600 0.106 0.000 2.374 215 M HA -0.035 4.445 4.480 0.000 0.000 0.264 215 M C 1.757 178.138 176.300 0.135 0.000 1.067 215 M CA 1.345 56.714 55.300 0.115 0.000 1.103 215 M CB -0.974 31.649 32.600 0.038 0.000 1.402 215 M HN 0.608 nan 8.290 nan 0.000 0.444 216 E N -0.960 119.327 120.200 0.145 0.000 2.047 216 E HA -0.235 4.115 4.350 0.000 0.000 0.191 216 E C 1.872 178.580 176.600 0.179 0.000 0.987 216 E CA 1.068 57.549 56.400 0.136 0.000 0.799 216 E CB -0.158 29.614 29.700 0.120 0.000 0.752 216 E HN 0.555 nan 8.360 nan 0.000 0.449 217 W N 0.735 122.076 121.300 0.069 0.000 2.318 217 W HA -0.325 4.335 4.660 -0.000 0.000 0.313 217 W C 2.096 178.721 176.519 0.177 0.000 1.221 217 W CA 2.169 59.567 57.345 0.089 0.000 1.266 217 W CB -0.723 28.761 29.460 0.039 0.000 1.150 217 W HN 0.225 nan 8.180 nan 0.000 0.496 218 Y N 1.459 121.770 120.300 0.018 0.000 2.070 218 Y HA -0.251 4.298 4.550 -0.000 0.000 0.280 218 Y C 2.415 178.253 175.900 -0.103 0.000 1.148 218 Y CA 2.530 60.518 58.100 -0.187 0.000 1.125 218 Y CB -1.279 37.094 38.460 -0.144 0.000 0.975 218 Y HN 0.270 nan 8.280 nan 0.000 0.492 219 E N -0.166 120.021 120.200 -0.020 0.000 2.072 219 E HA -0.180 4.170 4.350 0.000 0.000 0.190 219 E C 1.737 178.330 176.600 -0.012 0.000 0.982 219 E CA 1.403 57.784 56.400 -0.031 0.000 0.803 219 E CB 0.042 29.787 29.700 0.075 0.000 0.755 219 E HN 0.496 nan 8.360 nan 0.000 0.453 220 K N -0.797 119.594 120.400 -0.016 0.000 2.361 220 K HA 0.070 4.390 4.320 0.000 0.000 0.196 220 K C 1.508 178.061 176.600 -0.079 0.000 1.039 220 K CA 0.624 56.897 56.287 -0.025 0.000 1.001 220 K CB 0.223 32.729 32.500 0.010 0.000 0.795 220 K HN 0.015 nan 8.250 nan 0.000 0.495 221 V N -0.436 119.354 119.914 -0.205 0.000 2.840 221 V HA 0.135 4.255 4.120 0.000 0.000 0.234 221 V C 1.729 177.594 176.094 -0.382 0.000 1.159 221 V CA 0.405 62.520 62.300 -0.309 0.000 1.194 221 V CB -0.534 31.050 31.823 -0.398 0.000 0.971 221 V HN 0.166 nan 8.190 nan 0.000 0.494 222 F N 1.214 120.637 119.950 -0.879 0.000 2.084 222 F HA -0.078 4.449 4.527 -0.000 0.000 0.296 222 F C 2.106 177.746 175.800 -0.266 0.000 1.111 222 F CA 1.790 59.362 58.000 -0.713 0.000 1.224 222 F CB -0.181 38.230 39.000 -0.982 0.000 0.991 222 F HN 0.010 nan 8.300 nan 0.000 0.471 223 I N 0.954 121.526 120.570 0.002 0.000 2.091 223 I HA -0.257 3.913 4.170 0.000 0.000 0.239 223 I C -0.558 175.481 176.117 -0.130 0.000 1.061 223 I CA 1.562 62.838 61.300 -0.040 0.000 1.317 223 I CB -1.983 36.074 38.000 0.096 0.000 1.031 223 I HN 0.139 nan 8.210 nan 0.000 0.401 224 P HA -0.088 nan 4.420 nan 0.000 0.218 224 P C 1.580 178.812 177.300 -0.114 0.000 1.149 224 P CA 1.420 64.466 63.100 -0.091 0.000 0.817 224 P CB -0.154 31.505 31.700 -0.068 0.000 0.785 225 T N -0.837 113.624 114.554 -0.155 0.000 2.812 225 T HA -0.052 4.298 4.350 0.000 0.000 0.264 225 T C 1.851 176.444 174.700 -0.178 0.000 1.042 225 T CA 1.013 63.029 62.100 -0.140 0.000 1.140 225 T CB -0.850 67.949 68.868 -0.115 0.000 0.870 225 T HN -0.111 nan 8.240 nan 0.000 0.445 226 V N 1.780 121.512 119.914 -0.303 0.000 2.358 226 V HA -0.114 4.006 4.120 0.000 0.000 0.246 226 V C 2.891 178.884 176.094 -0.168 0.000 1.047 226 V CA 1.579 63.705 62.300 -0.291 0.000 1.035 226 V CB -1.148 30.386 31.823 -0.482 0.000 0.658 226 V HN 0.505 nan 8.190 nan 0.000 0.452 227 A N -0.877 121.855 122.820 -0.147 0.000 1.933 227 A HA -0.258 4.062 4.320 0.000 0.000 0.218 227 A C 2.216 179.752 177.584 -0.080 0.000 1.175 227 A CA 1.852 53.831 52.037 -0.097 0.000 0.628 227 A CB -0.406 18.547 19.000 -0.078 0.000 0.814 227 A HN 0.508 nan 8.150 nan 0.000 0.444 228 Q N -0.855 118.899 119.800 -0.075 0.000 2.360 228 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 228 Q C 1.903 177.878 176.000 -0.043 0.000 0.915 228 Q CA 0.312 56.083 55.803 -0.054 0.000 0.943 228 Q CB -0.013 28.697 28.738 -0.046 0.000 1.064 228 Q HN 0.510 nan 8.270 nan 0.000 0.511 229 R N 0.125 120.596 120.500 -0.049 0.000 2.103 229 R HA -0.106 4.234 4.340 0.000 0.000 0.242 229 R C 2.052 178.344 176.300 -0.013 0.000 1.142 229 R CA 2.064 58.145 56.100 -0.031 0.000 0.960 229 R CB -1.079 29.198 30.300 -0.038 0.000 0.858 229 R HN 0.353 nan 8.270 nan 0.000 0.439 230 G N -0.745 108.050 108.800 -0.010 0.000 2.422 230 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 230 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 230 G C 1.509 176.410 174.900 0.001 0.000 1.146 230 G CA 0.840 45.944 45.100 0.005 0.000 0.769 230 G HN 0.496 nan 8.290 nan 0.000 0.547 231 A N 0.997 123.812 122.820 -0.010 0.000 1.968 231 A HA 0.396 4.716 4.320 0.000 0.000 0.217 231 A C 2.783 180.365 177.584 -0.004 0.000 1.169 231 A CA 1.882 53.914 52.037 -0.008 0.000 0.638 231 A CB -0.626 18.365 19.000 -0.015 0.000 0.812 231 A HN 0.707 nan 8.150 nan 0.000 0.446 232 A N 0.261 123.078 122.820 -0.006 0.000 1.902 232 A HA -0.085 4.236 4.320 0.000 0.000 0.217 232 A C 1.965 179.552 177.584 0.005 0.000 1.181 232 A CA 1.688 53.725 52.037 -0.001 0.000 0.623 232 A CB -0.475 18.523 19.000 -0.003 0.000 0.818 232 A HN 0.400 nan 8.150 nan 0.000 0.443 233 I N -0.011 120.564 120.570 0.007 0.000 2.202 233 I HA -0.206 3.964 4.170 0.000 0.000 0.242 233 I C 2.448 178.573 176.117 0.012 0.000 1.091 233 I CA 1.133 62.440 61.300 0.012 0.000 1.368 233 I CB -1.352 36.658 38.000 0.018 0.000 1.058 233 I HN 0.295 nan 8.210 nan 0.000 0.410 234 I N 0.377 120.954 120.570 0.011 0.000 2.208 234 I HA -0.324 3.846 4.170 0.000 0.000 0.245 234 I C 2.710 178.832 176.117 0.008 0.000 1.097 234 I CA 1.249 62.556 61.300 0.011 0.000 1.363 234 I CB -0.403 37.603 38.000 0.009 0.000 1.051 234 I HN 0.332 nan 8.210 nan 0.000 0.413 235 Q N 0.401 120.205 119.800 0.006 0.000 2.096 235 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 235 Q C 2.437 178.441 176.000 0.007 0.000 0.982 235 Q CA 2.003 57.809 55.803 0.005 0.000 0.850 235 Q CB -0.239 28.501 28.738 0.003 0.000 0.901 235 Q HN 0.621 nan 8.270 nan 0.000 0.422 236 A N 0.866 123.691 122.820 0.008 0.000 1.874 236 A HA -0.090 4.230 4.320 0.000 0.000 0.214 236 A C 1.918 179.508 177.584 0.010 0.000 1.189 236 A CA 0.942 52.985 52.037 0.009 0.000 0.615 236 A CB -0.133 18.873 19.000 0.010 0.000 0.830 236 A HN 0.172 nan 8.150 nan 0.000 0.443 237 R N -1.827 118.680 120.500 0.011 0.000 2.290 237 R HA 0.227 4.567 4.340 0.000 0.000 0.197 237 R C 1.240 177.547 176.300 0.011 0.000 0.913 237 R CA 0.568 56.675 56.100 0.012 0.000 1.040 237 R CB 0.156 30.465 30.300 0.016 0.000 0.992 237 R HN 0.675 nan 8.270 nan 0.000 0.500 238 G N 0.576 109.382 108.800 0.010 0.000 2.162 238 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 238 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 238 G C -0.023 174.884 174.900 0.011 0.000 0.976 238 G CA 0.238 45.344 45.100 0.009 0.000 0.655 238 G HN 0.595 nan 8.290 nan 0.000 0.533 239 A N -0.807 122.021 122.820 0.014 0.000 2.587 239 A HA 0.943 5.263 4.320 0.000 0.000 0.293 239 A C 0.273 177.871 177.584 0.023 0.000 1.087 239 A CA 0.665 52.713 52.037 0.018 0.000 0.692 239 A CB 0.815 19.827 19.000 0.020 0.000 1.291 239 A HN 1.866 nan 8.150 nan 0.000 0.407 240 S N 0.429 116.145 115.700 0.028 0.000 2.608 240 S HA 0.417 4.888 4.470 0.000 0.000 0.261 240 S C 0.531 175.154 174.600 0.038 0.000 1.314 240 S CA 0.249 58.469 58.200 0.033 0.000 0.992 240 S CB 0.571 63.794 63.200 0.039 0.000 0.935 240 S HN 1.774 nan 8.310 nan 0.000 0.564 241 S N 0.239 115.963 115.700 0.041 0.000 4.139 241 S HA 0.472 4.942 4.470 0.000 0.000 0.215 241 S C 0.972 175.601 174.600 0.049 0.000 1.390 241 S CA -0.420 57.805 58.200 0.042 0.000 0.885 241 S CB -0.268 62.956 63.200 0.040 0.000 1.560 241 S HN 0.952 nan 8.310 nan 0.000 0.449 242 A N 3.175 126.029 122.820 0.056 0.000 1.897 242 A HA 0.284 4.604 4.320 0.000 0.000 0.215 242 A C 2.361 179.984 177.584 0.066 0.000 1.181 242 A CA 1.122 53.199 52.037 0.066 0.000 0.620 242 A CB -1.225 17.825 19.000 0.084 0.000 0.821 242 A HN 0.992 nan 8.150 nan 0.000 0.443 243 A N 0.434 123.292 122.820 0.063 0.000 1.902 243 A HA -0.087 4.233 4.320 0.000 0.000 0.217 243 A C 2.461 180.072 177.584 0.045 0.000 1.181 243 A CA 2.301 54.373 52.037 0.057 0.000 0.623 243 A CB -0.899 18.131 19.000 0.050 0.000 0.818 243 A HN 0.911 nan 8.150 nan 0.000 0.443 244 S N -0.194 115.530 115.700 0.041 0.000 2.453 244 S HA 0.219 4.689 4.470 0.000 0.000 0.231 244 S C 1.968 176.589 174.600 0.035 0.000 1.005 244 S CA 0.961 59.183 58.200 0.037 0.000 0.949 244 S CB -0.364 62.857 63.200 0.036 0.000 0.774 244 S HN 0.769 nan 8.310 nan 0.000 0.510 245 A N 2.186 125.027 122.820 0.036 0.000 1.872 245 A HA 0.445 4.765 4.320 0.000 0.000 0.214 245 A C 2.517 180.113 177.584 0.020 0.000 1.187 245 A CA 1.323 53.375 52.037 0.025 0.000 0.614 245 A CB -1.433 17.585 19.000 0.029 0.000 0.826 245 A HN 0.745 nan 8.150 nan 0.000 0.442 246 A N 0.474 123.314 122.820 0.033 0.000 1.940 246 A HA -0.256 4.064 4.320 0.000 0.000 0.219 246 A C 1.937 179.534 177.584 0.022 0.000 1.176 246 A CA 2.232 54.287 52.037 0.030 0.000 0.631 246 A CB -0.836 18.192 19.000 0.047 0.000 0.814 246 A HN 0.661 nan 8.150 nan 0.000 0.446 247 N N 0.068 118.784 118.700 0.026 0.000 2.120 247 N HA -0.062 4.678 4.740 0.000 0.000 0.188 247 N C 1.689 177.214 175.510 0.025 0.000 1.024 247 N CA 1.831 54.895 53.050 0.023 0.000 0.852 247 N CB -0.340 38.164 38.487 0.028 0.000 1.003 247 N HN 0.345 nan 8.380 nan 0.000 0.424 248 A N 0.027 122.862 122.820 0.026 0.000 1.969 248 A HA 0.116 4.436 4.320 0.000 0.000 0.218 248 A C 2.291 179.893 177.584 0.031 0.000 1.169 248 A CA 1.637 53.692 52.037 0.030 0.000 0.635 248 A CB -1.048 17.964 19.000 0.020 0.000 0.810 248 A HN 0.458 nan 8.150 nan 0.000 0.445 249 A N -0.013 122.810 122.820 0.006 0.000 1.898 249 A HA -0.019 4.301 4.320 0.000 0.000 0.216 249 A C 2.091 179.690 177.584 0.025 0.000 1.181 249 A CA 1.353 53.383 52.037 -0.010 0.000 0.620 249 A CB -0.554 18.430 19.000 -0.028 0.000 0.819 249 A HN 0.463 nan 8.150 nan 0.000 0.442 250 I N -0.266 120.312 120.570 0.012 0.000 2.208 250 I HA -0.292 3.878 4.170 0.000 0.000 0.245 250 I C 2.517 178.650 176.117 0.027 0.000 1.097 250 I CA 1.750 63.049 61.300 -0.001 0.000 1.363 250 I CB -0.377 37.615 38.000 -0.014 0.000 1.051 250 I HN 0.445 nan 8.210 nan 0.000 0.413 251 E N -0.515 119.711 120.200 0.044 0.000 2.106 251 E HA -0.286 4.064 4.350 0.000 0.000 0.192 251 E C 2.009 178.662 176.600 0.089 0.000 0.984 251 E CA 1.334 57.763 56.400 0.048 0.000 0.806 251 E CB -0.243 29.478 29.700 0.034 0.000 0.750 251 E HN 0.596 nan 8.360 nan 0.000 0.458 252 H N 0.413 119.486 119.070 0.005 0.000 2.321 252 H HA -0.103 4.453 4.556 0.000 0.000 0.300 252 H C 2.003 177.418 175.328 0.145 0.000 1.087 252 H CA 1.463 57.529 56.048 0.030 0.000 1.319 252 H CB 0.203 29.972 29.762 0.012 0.000 1.379 252 H HN 0.036 nan 8.280 nan 0.000 0.501 253 I N 0.819 121.603 120.570 0.356 0.000 2.252 253 I HA -0.194 3.977 4.170 0.000 0.000 0.245 253 I C 2.648 178.836 176.117 0.118 0.000 1.102 253 I CA 1.249 62.712 61.300 0.271 0.000 1.385 253 I CB -1.062 36.961 38.000 0.038 0.000 1.064 253 I HN 0.390 nan 8.210 nan 0.000 0.414 254 R N 0.961 121.488 120.500 0.045 0.000 2.081 254 R HA -0.200 4.141 4.340 0.000 0.000 0.235 254 R C 1.669 178.003 176.300 0.058 0.000 1.131 254 R CA 1.928 58.031 56.100 0.005 0.000 0.960 254 R CB -0.050 30.247 30.300 -0.005 0.000 0.856 254 R HN 0.258 nan 8.270 nan 0.000 0.436 255 D N -0.797 119.652 120.400 0.082 0.000 2.277 255 D HA -0.141 4.499 4.640 0.000 0.000 0.208 255 D C 1.350 177.751 176.300 0.168 0.000 0.962 255 D CA 0.499 54.547 54.000 0.081 0.000 0.865 255 D CB -0.277 40.537 40.800 0.023 0.000 0.939 255 D HN 0.353 nan 8.370 nan 0.000 0.510 256 W N 2.095 123.380 121.300 -0.026 0.000 2.409 256 W HA 0.074 4.734 4.660 -0.000 0.000 0.299 256 W C 2.055 178.619 176.519 0.076 0.000 1.203 256 W CA 1.558 58.918 57.345 0.024 0.000 1.298 256 W CB -0.658 28.819 29.460 0.028 0.000 1.127 256 W HN -0.053 nan 8.180 nan 0.000 0.528 257 A N 0.057 122.994 122.820 0.195 0.000 1.874 257 A HA -0.013 4.307 4.320 0.000 0.000 0.214 257 A C 2.174 179.803 177.584 0.075 0.000 1.189 257 A CA 1.558 53.634 52.037 0.065 0.000 0.615 257 A CB -0.838 18.167 19.000 0.009 0.000 0.830 257 A HN 0.248 nan 8.150 nan 0.000 0.443 258 L N -1.365 119.897 121.223 0.066 0.000 2.477 258 L HA 0.349 4.689 4.340 0.000 0.000 0.220 258 L C 1.100 178.007 176.870 0.062 0.000 1.106 258 L CA 0.411 55.279 54.840 0.048 0.000 0.851 258 L CB -0.511 41.562 42.059 0.023 0.000 0.994 258 L HN 0.604 nan 8.230 nan 0.000 0.462 259 G N 0.533 109.387 108.800 0.091 0.000 2.587 259 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 259 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 259 G C -0.258 174.684 174.900 0.069 0.000 1.236 259 G CA -0.476 44.677 45.100 0.089 0.000 0.820 259 G HN 0.090 nan 8.290 nan 0.000 0.645 260 T N 0.059 114.655 114.554 0.070 0.000 2.902 260 T HA 0.774 5.124 4.350 0.000 0.000 0.280 260 T C -2.126 172.602 174.700 0.047 0.000 0.992 260 T CA -1.215 60.919 62.100 0.056 0.000 1.015 260 T CB 1.696 70.605 68.868 0.069 0.000 1.044 260 T HN 0.544 nan 8.240 nan 0.000 0.520 261 P HA 0.311 nan 4.420 nan 0.000 0.272 261 P C -0.146 177.170 177.300 0.025 0.000 1.223 261 P CA -0.364 62.748 63.100 0.021 0.000 0.784 261 P CB 0.289 31.991 31.700 0.004 0.000 0.923 262 E N 0.761 120.973 120.200 0.020 0.000 2.413 262 E HA 0.298 4.648 4.350 0.000 0.000 0.263 262 E C 1.437 178.044 176.600 0.012 0.000 1.015 262 E CA 1.524 57.939 56.400 0.024 0.000 0.916 262 E CB -0.380 29.331 29.700 0.019 0.000 0.947 262 E HN 0.710 nan 8.360 nan 0.000 0.440 263 G N 3.198 112.013 108.800 0.025 0.000 2.205 263 G HA2 -0.260 3.700 3.960 0.000 0.000 0.261 263 G HA3 -0.260 3.700 3.960 0.000 0.000 0.261 263 G C 0.252 175.113 174.900 -0.064 0.000 0.980 263 G CA 0.385 45.482 45.100 -0.005 0.000 0.632 263 G HN 0.616 nan 8.290 nan 0.000 0.533 264 D N -0.877 119.499 120.400 -0.039 0.000 2.497 264 D HA 0.747 5.387 4.640 0.000 0.000 0.243 264 D C -0.317 176.026 176.300 0.070 0.000 1.039 264 D CA -0.162 53.759 54.000 -0.131 0.000 1.052 264 D CB 1.329 42.072 40.800 -0.095 0.000 1.344 264 D HN 0.509 nan 8.370 nan 0.000 0.553 265 W N 0.535 121.847 121.300 0.020 0.000 3.042 265 W HA 0.637 5.298 4.660 0.000 0.000 0.342 265 W C -1.557 174.951 176.519 -0.018 0.000 1.240 265 W CA -1.074 56.265 57.345 -0.009 0.000 1.166 265 W CB -0.143 29.307 29.460 -0.016 0.000 1.469 265 W HN 0.265 nan 8.180 nan 0.000 0.579 266 V N -1.098 118.964 119.914 0.246 0.000 3.126 266 V HA 0.850 4.970 4.120 0.000 0.000 0.314 266 V C -0.490 175.518 176.094 -0.143 0.000 1.138 266 V CA -1.232 61.014 62.300 -0.090 0.000 1.034 266 V CB 1.284 32.948 31.823 -0.264 0.000 1.075 266 V HN 0.675 nan 8.190 nan 0.000 0.442 267 S N 2.146 117.626 115.700 -0.367 0.000 2.508 267 S HA 0.831 5.301 4.470 0.000 0.000 0.284 267 S C -0.440 174.003 174.600 -0.261 0.000 1.192 267 S CA -0.537 57.542 58.200 -0.201 0.000 1.070 267 S CB 0.820 64.000 63.200 -0.033 0.000 1.004 267 S HN 0.732 nan 8.310 nan 0.000 0.493 268 M N 2.180 121.626 119.600 -0.257 0.000 2.433 268 M HA 0.503 4.983 4.480 0.000 0.000 0.290 268 M C -0.966 175.225 176.300 -0.181 0.000 1.173 268 M CA -0.627 54.498 55.300 -0.291 0.000 0.905 268 M CB 2.266 34.499 32.600 -0.613 0.000 1.692 268 M HN 0.658 nan 8.290 nan 0.000 0.462 269 A N 2.759 125.523 122.820 -0.094 0.000 2.252 269 A HA 0.758 5.078 4.320 0.000 0.000 0.309 269 A C -0.454 177.121 177.584 -0.014 0.000 1.285 269 A CA -0.559 51.446 52.037 -0.052 0.000 0.900 269 A CB 0.226 19.205 19.000 -0.034 0.000 1.157 269 A HN 0.788 nan 8.150 nan 0.000 0.536 270 V N -0.119 119.843 119.914 0.080 0.000 3.102 270 V HA 0.782 4.902 4.120 0.000 0.000 0.312 270 V C -3.158 173.077 176.094 0.236 0.000 1.135 270 V CA -2.950 59.411 62.300 0.102 0.000 1.022 270 V CB 1.798 33.619 31.823 -0.003 0.000 1.056 270 V HN 0.549 nan 8.190 nan 0.000 0.436 271 P HA 0.171 nan 4.420 nan 0.000 0.265 271 P C -0.039 177.381 177.300 0.200 0.000 1.222 271 P CA 0.587 63.769 63.100 0.136 0.000 0.767 271 P CB 0.465 32.078 31.700 -0.146 0.000 0.801 272 S N 3.208 119.082 115.700 0.290 0.000 2.562 272 S HA 0.037 4.507 4.470 0.000 0.000 0.281 272 S C 0.586 175.258 174.600 0.119 0.000 1.333 272 S CA -0.063 58.322 58.200 0.309 0.000 1.052 272 S CB -0.015 63.371 63.200 0.311 0.000 0.884 272 S HN 0.370 nan 8.310 nan 0.000 0.506 273 Q N 2.740 122.557 119.800 0.027 0.000 2.186 273 Q HA 0.281 4.621 4.340 0.000 0.000 0.241 273 Q C 1.053 177.036 176.000 -0.029 0.000 0.849 273 Q CA 0.208 56.002 55.803 -0.014 0.000 1.053 273 Q CB 0.622 29.328 28.738 -0.054 0.000 1.146 273 Q HN 1.155 nan 8.270 nan 0.000 0.475 274 G N 0.898 109.702 108.800 0.007 0.000 2.157 274 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 274 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 274 G C 0.095 174.979 174.900 -0.027 0.000 0.979 274 G CA 0.074 45.173 45.100 -0.001 0.000 0.650 274 G HN 0.373 nan 8.290 nan 0.000 0.529 278 G N 0.616 109.460 108.800 0.073 0.000 2.176 278 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 278 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 278 G C 0.004 174.911 174.900 0.012 0.000 0.979 278 G CA 0.105 45.219 45.100 0.025 0.000 0.641 278 G HN 0.145 nan 8.290 nan 0.000 0.530 279 I N 1.879 122.467 120.570 0.030 0.000 2.618 279 I HA 0.208 4.378 4.170 0.000 0.000 0.284 279 I C -1.537 174.569 176.117 -0.019 0.000 1.146 279 I CA -2.640 58.612 61.300 -0.079 0.000 1.425 279 I CB 0.020 37.898 38.000 -0.204 0.000 1.383 279 I HN -0.103 nan 8.210 nan 0.000 0.562 280 P HA 0.008 nan 4.420 nan 0.000 0.265 280 P C -0.043 177.286 177.300 0.047 0.000 1.187 280 P CA 0.074 63.181 63.100 0.011 0.000 0.766 280 P CB 0.436 32.144 31.700 0.012 0.000 0.820 281 E N 1.231 121.462 120.200 0.051 0.000 2.398 281 E HA 0.206 4.556 4.350 0.000 0.000 0.263 281 E C 1.340 178.004 176.600 0.106 0.000 1.046 281 E CA 0.962 57.406 56.400 0.073 0.000 0.908 281 E CB 0.086 29.818 29.700 0.053 0.000 0.963 281 E HN 0.755 nan 8.360 nan 0.000 0.431 282 G N 2.555 111.443 108.800 0.147 0.000 2.383 282 G HA2 -0.308 3.652 3.960 0.000 0.000 0.229 282 G HA3 -0.308 3.652 3.960 0.000 0.000 0.229 282 G C 0.564 175.622 174.900 0.264 0.000 1.089 282 G CA 0.228 45.463 45.100 0.226 0.000 0.640 282 G HN 0.665 nan 8.290 nan 0.000 0.510 283 I N 0.205 120.892 120.570 0.195 0.000 2.836 283 I HA 0.576 4.746 4.170 0.000 0.000 0.285 283 I C 0.561 176.836 176.117 0.263 0.000 1.174 283 I CA -0.893 60.530 61.300 0.204 0.000 1.405 283 I CB 1.024 39.124 38.000 0.168 0.000 1.385 283 I HN -0.036 nan 8.210 nan 0.000 0.594 284 V N 6.106 126.166 119.914 0.244 0.000 2.339 284 V HA 0.217 4.337 4.120 0.000 0.000 0.261 284 V C -0.537 175.670 176.094 0.188 0.000 1.058 284 V CA -0.082 62.354 62.300 0.227 0.000 0.897 284 V CB -0.346 31.591 31.823 0.190 0.000 1.052 284 V HN 0.618 nan 8.190 nan 0.000 0.480 285 Y N 3.360 123.670 120.300 0.017 0.000 2.425 285 Y HA 0.518 5.068 4.550 0.000 0.000 0.344 285 Y C 0.402 176.095 175.900 -0.344 0.000 0.969 285 Y CA -0.444 57.557 58.100 -0.164 0.000 1.052 285 Y CB 2.152 40.469 38.460 -0.238 0.000 1.215 285 Y HN 0.497 nan 8.280 nan 0.000 0.451 286 S N 5.421 120.816 115.700 -0.508 0.000 2.505 286 S HA 0.507 4.977 4.470 0.000 0.000 0.276 286 S C -1.134 173.202 174.600 -0.439 0.000 1.274 286 S CA -0.058 57.933 58.200 -0.349 0.000 1.053 286 S CB -0.364 62.671 63.200 -0.276 0.000 0.919 286 S HN 0.470 nan 8.310 nan 0.000 0.490 287 F N 4.663 124.549 119.950 -0.106 0.000 2.598 287 F HA 0.554 5.081 4.527 0.000 0.000 0.327 287 F C -2.088 173.399 175.800 -0.521 0.000 1.057 287 F CA -2.255 55.574 58.000 -0.285 0.000 0.957 287 F CB 1.492 40.452 39.000 -0.065 0.000 1.278 287 F HN 0.359 nan 8.300 nan 0.000 0.484 288 P HA 0.248 nan 4.420 nan 0.000 0.276 288 P C -1.001 176.056 177.300 -0.405 0.000 1.235 288 P CA 0.079 62.788 63.100 -0.651 0.000 0.772 288 P CB 1.225 32.153 31.700 -1.286 0.000 0.871 289 V N 3.111 122.883 119.914 -0.237 0.000 2.925 289 V HA 0.541 4.661 4.120 0.000 0.000 0.311 289 V C 0.217 176.314 176.094 0.006 0.000 1.104 289 V CA -0.465 61.765 62.300 -0.117 0.000 0.954 289 V CB 2.646 34.360 31.823 -0.181 0.000 1.022 289 V HN 0.695 nan 8.190 nan 0.000 0.427 290 T N 0.785 115.371 114.554 0.053 0.000 2.940 290 T HA 0.941 5.291 4.350 0.000 0.000 0.288 290 T C -0.458 174.303 174.700 0.101 0.000 1.033 290 T CA -0.486 61.672 62.100 0.098 0.000 1.033 290 T CB 2.080 71.016 68.868 0.114 0.000 1.079 290 T HN 1.278 nan 8.240 nan 0.000 0.496 291 A N 1.371 124.256 122.820 0.107 0.000 2.475 291 A HA 0.839 5.159 4.320 0.000 0.000 0.301 291 A C -0.773 176.887 177.584 0.127 0.000 1.059 291 A CA -0.910 51.216 52.037 0.148 0.000 0.710 291 A CB 1.716 20.839 19.000 0.205 0.000 1.288 291 A HN 0.869 nan 8.150 nan 0.000 0.408 292 K N 1.751 122.228 120.400 0.129 0.000 2.588 292 K HA 0.313 4.633 4.320 0.000 0.000 0.250 292 K C -1.284 175.372 176.600 0.094 0.000 0.972 292 K CA -0.376 55.968 56.287 0.093 0.000 0.821 292 K CB 1.055 33.592 32.500 0.062 0.000 1.249 292 K HN 0.809 nan 8.250 nan 0.000 0.442 293 D N 2.889 123.339 120.400 0.083 0.000 2.751 293 D HA -0.201 4.439 4.640 0.000 0.000 0.233 293 D C 0.592 176.936 176.300 0.073 0.000 1.149 293 D CA 1.765 55.802 54.000 0.062 0.000 0.682 293 D CB -0.984 39.837 40.800 0.035 0.000 1.068 293 D HN 1.114 nan 8.370 nan 0.000 0.429 294 G N -1.553 107.326 108.800 0.132 0.000 2.175 294 G HA2 -0.024 3.936 3.960 0.000 0.000 0.244 294 G HA3 -0.024 3.936 3.960 0.000 0.000 0.244 294 G C 0.253 175.328 174.900 0.292 0.000 0.982 294 G CA 0.500 45.672 45.100 0.120 0.000 0.641 294 G HN 1.236 nan 8.290 nan 0.000 0.527 295 A N -0.481 122.501 122.820 0.270 0.000 2.401 295 A HA 0.943 5.263 4.320 0.000 0.000 0.310 295 A C -0.525 177.139 177.584 0.133 0.000 1.075 295 A CA -0.336 51.812 52.037 0.185 0.000 0.746 295 A CB 1.210 20.225 19.000 0.025 0.000 1.277 295 A HN 1.631 nan 8.150 nan 0.000 0.425 296 Y N -0.569 119.750 120.300 0.031 0.000 2.630 296 Y HA 0.909 5.459 4.550 0.000 0.000 0.337 296 Y C -0.294 175.556 175.900 -0.084 0.000 1.051 296 Y CA -1.457 56.597 58.100 -0.077 0.000 1.121 296 Y CB 1.328 39.634 38.460 -0.257 0.000 1.299 296 Y HN 0.655 nan 8.280 nan 0.000 0.498 297 R N 0.826 121.399 120.500 0.122 0.000 2.604 297 R HA 0.610 4.950 4.340 0.000 0.000 0.281 297 R C -1.748 174.578 176.300 0.043 0.000 1.020 297 R CA -0.941 55.167 56.100 0.013 0.000 0.899 297 R CB 2.525 32.810 30.300 -0.026 0.000 1.205 297 R HN 0.710 nan 8.270 nan 0.000 0.450 298 V N 3.554 123.452 119.914 -0.027 0.000 2.740 298 V HA 0.051 4.171 4.120 0.000 0.000 0.303 298 V C 0.153 176.180 176.094 -0.112 0.000 1.054 298 V CA -0.222 62.013 62.300 -0.109 0.000 1.106 298 V CB 1.496 33.141 31.823 -0.297 0.000 0.957 298 V HN 0.464 nan 8.190 nan 0.000 0.486 299 V N 6.278 126.098 119.914 -0.156 0.000 2.397 299 V HA 0.138 4.258 4.120 0.000 0.000 0.262 299 V C 0.499 176.562 176.094 -0.053 0.000 1.047 299 V CA 0.001 62.192 62.300 -0.181 0.000 1.003 299 V CB -0.245 31.280 31.823 -0.497 0.000 1.037 299 V HN 0.930 nan 8.190 nan 0.000 0.480 300 E N 3.032 123.190 120.200 -0.069 0.000 2.239 300 E HA 0.677 5.027 4.350 0.000 0.000 0.261 300 E C 1.067 177.637 176.600 -0.051 0.000 1.016 300 E CA -0.211 56.123 56.400 -0.110 0.000 0.882 300 E CB 1.389 30.927 29.700 -0.270 0.000 1.190 300 E HN 0.735 nan 8.360 nan 0.000 0.415 301 G N 0.369 109.120 108.800 -0.082 0.000 2.157 301 G HA2 -0.239 3.721 3.960 0.000 0.000 0.239 301 G HA3 -0.239 3.721 3.960 0.000 0.000 0.239 301 G C 0.057 175.027 174.900 0.117 0.000 0.982 301 G CA -0.245 44.857 45.100 0.004 0.000 0.650 301 G HN 0.266 nan 8.290 nan 0.000 0.527 302 L N 0.810 122.177 121.223 0.241 0.000 2.417 302 L HA 0.423 4.763 4.340 0.000 0.000 0.268 302 L C 0.991 178.034 176.870 0.289 0.000 1.158 302 L CA -0.460 54.485 54.840 0.174 0.000 0.819 302 L CB 0.894 42.903 42.059 -0.084 0.000 1.112 302 L HN 0.246 nan 8.230 nan 0.000 0.458 303 E N 2.930 123.308 120.200 0.297 0.000 2.289 303 E HA 0.197 4.547 4.350 0.000 0.000 0.278 303 E C -1.074 175.689 176.600 0.270 0.000 1.032 303 E CA -0.693 55.859 56.400 0.253 0.000 0.854 303 E CB 0.930 30.759 29.700 0.215 0.000 1.046 303 E HN 0.267 nan 8.360 nan 0.000 0.409 304 I N 5.430 126.096 120.570 0.161 0.000 2.328 304 I HA 0.108 4.278 4.170 0.000 0.000 0.287 304 I C 0.289 176.389 176.117 -0.028 0.000 1.012 304 I CA -0.942 60.402 61.300 0.072 0.000 1.195 304 I CB 0.232 38.254 38.000 0.036 0.000 1.350 304 I HN 0.513 nan 8.210 nan 0.000 0.464 305 N N 5.153 123.770 118.700 -0.138 0.000 2.405 305 N HA 0.130 4.870 4.740 0.000 0.000 0.269 305 N C 0.645 176.088 175.510 -0.110 0.000 1.249 305 N CA -0.374 52.584 53.050 -0.153 0.000 0.974 305 N CB 0.795 39.116 38.487 -0.276 0.000 1.204 305 N HN 0.455 nan 8.380 nan 0.000 0.565 306 E N -1.056 119.105 120.200 -0.065 0.000 2.085 306 E HA -0.182 4.169 4.350 0.000 0.000 0.194 306 E C 1.365 177.935 176.600 -0.051 0.000 0.994 306 E CA 0.952 57.322 56.400 -0.050 0.000 0.801 306 E CB -0.234 29.457 29.700 -0.015 0.000 0.743 306 E HN 0.574 nan 8.360 nan 0.000 0.453 307 F N 1.125 120.989 119.950 -0.144 0.000 2.095 307 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 307 F C 2.139 177.791 175.800 -0.246 0.000 1.104 307 F CA 1.750 59.679 58.000 -0.118 0.000 1.232 307 F CB -0.358 38.674 39.000 0.054 0.000 0.987 307 F HN -0.017 nan 8.300 nan 0.000 0.475 308 A N 0.194 123.022 122.820 0.014 0.000 1.873 308 A HA -0.187 4.133 4.320 0.000 0.000 0.215 308 A C 2.174 179.495 177.584 -0.437 0.000 1.186 308 A CA 1.710 53.596 52.037 -0.252 0.000 0.616 308 A CB -0.795 18.273 19.000 0.114 0.000 0.823 308 A HN 0.381 nan 8.150 nan 0.000 0.442 309 R N 0.327 120.666 120.500 -0.268 0.000 2.096 309 R HA -0.140 4.200 4.340 0.000 0.000 0.240 309 R C 2.139 178.279 176.300 -0.267 0.000 1.139 309 R CA 2.114 58.072 56.100 -0.238 0.000 0.952 309 R CB -0.528 29.684 30.300 -0.147 0.000 0.854 309 R HN 0.418 nan 8.270 nan 0.000 0.436 310 K N 0.393 120.619 120.400 -0.290 0.000 2.020 310 K HA -0.169 4.151 4.320 0.000 0.000 0.212 310 K C 2.179 178.575 176.600 -0.341 0.000 1.050 310 K CA 2.035 58.148 56.287 -0.289 0.000 0.929 310 K CB -0.158 32.145 32.500 -0.329 0.000 0.714 310 K HN 0.227 nan 8.250 nan 0.000 0.443 311 R N -0.235 119.942 120.500 -0.537 0.000 2.075 311 R HA -0.022 4.318 4.340 0.000 0.000 0.232 311 R C 2.542 178.640 176.300 -0.336 0.000 1.126 311 R CA 1.625 57.390 56.100 -0.558 0.000 0.963 311 R CB -0.233 29.434 30.300 -1.056 0.000 0.858 311 R HN 0.191 nan 8.270 nan 0.000 0.435 312 M N 0.283 119.674 119.600 -0.349 0.000 2.159 312 M HA -0.182 4.298 4.480 0.000 0.000 0.263 312 M C 1.849 178.149 176.300 0.000 0.000 1.063 312 M CA 1.695 56.932 55.300 -0.105 0.000 1.110 312 M CB -0.064 32.385 32.600 -0.252 0.000 1.374 312 M HN 0.151 nan 8.290 nan 0.000 0.411 313 E N 0.269 120.413 120.200 -0.093 0.000 2.107 313 E HA -0.117 4.233 4.350 0.000 0.000 0.191 313 E C 1.956 178.539 176.600 -0.028 0.000 0.982 313 E CA 0.973 57.341 56.400 -0.053 0.000 0.809 313 E CB -0.087 29.563 29.700 -0.084 0.000 0.756 313 E HN 0.509 nan 8.360 nan 0.000 0.459 314 I N 0.775 121.306 120.570 -0.066 0.000 2.127 314 I HA -0.310 3.860 4.170 0.000 0.000 0.241 314 I C 2.761 178.876 176.117 -0.003 0.000 1.075 314 I CA 1.368 62.637 61.300 -0.051 0.000 1.334 314 I CB -0.385 37.560 38.000 -0.092 0.000 1.040 314 I HN 0.157 nan 8.210 nan 0.000 0.405 315 T N 0.051 114.619 114.554 0.023 0.000 2.788 315 T HA -0.128 4.222 4.350 0.000 0.000 0.268 315 T C 1.855 176.644 174.700 0.148 0.000 1.044 315 T CA 1.460 63.594 62.100 0.058 0.000 1.139 315 T CB -0.097 68.786 68.868 0.025 0.000 0.867 315 T HN 0.451 nan 8.240 nan 0.000 0.454 316 A N 0.555 123.527 122.820 0.253 0.000 1.898 316 A HA -0.069 4.251 4.320 0.000 0.000 0.216 316 A C 2.226 179.878 177.584 0.114 0.000 1.181 316 A CA 2.003 54.199 52.037 0.265 0.000 0.620 316 A CB -0.828 18.231 19.000 0.098 0.000 0.819 316 A HN 0.551 nan 8.150 nan 0.000 0.442 317 Q N 0.146 119.982 119.800 0.060 0.000 2.124 317 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 317 Q C 1.895 177.912 176.000 0.028 0.000 0.977 317 Q CA 2.178 57.997 55.803 0.028 0.000 0.850 317 Q CB -0.351 28.389 28.738 0.003 0.000 0.901 317 Q HN 0.767 nan 8.270 nan 0.000 0.429 318 E N -0.559 119.658 120.200 0.029 0.000 2.085 318 E HA -0.196 4.154 4.350 0.000 0.000 0.194 318 E C 1.845 178.462 176.600 0.028 0.000 0.994 318 E CA 1.249 57.660 56.400 0.018 0.000 0.801 318 E CB -0.175 29.530 29.700 0.008 0.000 0.743 318 E HN 0.460 nan 8.360 nan 0.000 0.453 319 L N 0.420 121.676 121.223 0.055 0.000 2.093 319 L HA -0.184 4.156 4.340 0.000 0.000 0.208 319 L C 2.538 179.440 176.870 0.054 0.000 1.085 319 L CA 0.723 55.602 54.840 0.065 0.000 0.755 319 L CB -0.247 41.887 42.059 0.125 0.000 0.904 319 L HN 0.258 nan 8.230 nan 0.000 0.435 320 L N -0.626 120.629 121.223 0.053 0.000 2.056 320 L HA -0.224 4.116 4.340 0.000 0.000 0.207 320 L C 2.243 179.125 176.870 0.020 0.000 1.078 320 L CA 1.057 55.919 54.840 0.036 0.000 0.749 320 L CB -0.597 41.479 42.059 0.029 0.000 0.901 320 L HN 0.269 nan 8.230 nan 0.000 0.433 321 D N 0.074 120.484 120.400 0.016 0.000 2.097 321 D HA -0.193 4.447 4.640 0.000 0.000 0.195 321 D C 2.076 178.380 176.300 0.005 0.000 0.989 321 D CA 1.170 55.174 54.000 0.007 0.000 0.827 321 D CB -0.177 40.624 40.800 0.003 0.000 0.966 321 D HN 0.374 nan 8.370 nan 0.000 0.456 322 E N 0.202 120.407 120.200 0.007 0.000 2.097 322 E HA -0.206 4.144 4.350 0.000 0.000 0.196 322 E C 2.103 178.703 176.600 -0.000 0.000 1.000 322 E CA 0.843 57.245 56.400 0.002 0.000 0.804 322 E CB -0.223 29.478 29.700 0.002 0.000 0.740 322 E HN 0.302 nan 8.360 nan 0.000 0.454 323 M N 1.223 120.825 119.600 0.004 0.000 2.229 323 M HA -0.176 4.304 4.480 0.000 0.000 0.264 323 M C 2.344 178.641 176.300 -0.006 0.000 1.063 323 M CA 1.589 56.887 55.300 -0.004 0.000 1.114 323 M CB -0.053 32.551 32.600 0.007 0.000 1.387 323 M HN 0.010 nan 8.290 nan 0.000 0.420 324 E N 0.519 120.718 120.200 -0.000 0.000 2.085 324 E HA -0.302 4.048 4.350 0.000 0.000 0.194 324 E C 1.664 178.262 176.600 -0.004 0.000 0.994 324 E CA 2.003 58.401 56.400 -0.002 0.000 0.801 324 E CB -0.530 29.170 29.700 0.000 0.000 0.743 324 E HN 0.752 nan 8.360 nan 0.000 0.453 325 Q N 0.756 120.554 119.800 -0.003 0.000 2.061 325 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 325 Q C 2.586 178.583 176.000 -0.004 0.000 0.984 325 Q CA 2.580 58.381 55.803 -0.003 0.000 0.846 325 Q CB -0.422 28.315 28.738 -0.001 0.000 0.902 325 Q HN 0.470 nan 8.270 nan 0.000 0.421 326 V N -1.444 118.465 119.914 -0.009 0.000 2.515 326 V HA -0.179 3.941 4.120 0.000 0.000 0.250 326 V C 2.021 178.107 176.094 -0.014 0.000 1.058 326 V CA 1.681 63.974 62.300 -0.011 0.000 1.064 326 V CB -0.523 31.289 31.823 -0.019 0.000 0.675 326 V HN 0.160 nan 8.190 nan 0.000 0.461 327 K N 0.907 121.297 120.400 -0.017 0.000 2.009 327 K HA -0.060 4.260 4.320 0.000 0.000 0.210 327 K C 2.422 179.016 176.600 -0.010 0.000 1.049 327 K CA 1.761 58.038 56.287 -0.017 0.000 0.929 327 K CB -0.657 31.834 32.500 -0.015 0.000 0.714 327 K HN 0.565 nan 8.250 nan 0.000 0.440 328 A N 0.980 123.797 122.820 -0.006 0.000 1.948 328 A HA -0.161 4.159 4.320 0.000 0.000 0.220 328 A C 1.839 179.421 177.584 -0.002 0.000 1.177 328 A CA 1.391 53.426 52.037 -0.004 0.000 0.636 328 A CB -0.638 18.361 19.000 -0.002 0.000 0.815 328 A HN 0.282 nan 8.150 nan 0.000 0.449 329 L N -0.672 120.550 121.223 -0.002 0.000 2.650 329 L HA 0.131 4.471 4.340 0.000 0.000 0.235 329 L C 1.640 178.510 176.870 0.000 0.000 1.149 329 L CA 0.353 55.194 54.840 0.002 0.000 0.887 329 L CB -0.689 41.373 42.059 0.005 0.000 1.021 329 L HN 0.580 nan 8.230 nan 0.000 0.441 330 G N 0.368 109.166 108.800 -0.003 0.000 2.233 330 G HA2 -0.315 3.645 3.960 0.000 0.000 0.270 330 G HA3 -0.315 3.645 3.960 0.000 0.000 0.270 330 G C 0.835 175.731 174.900 -0.007 0.000 1.011 330 G CA 0.539 45.636 45.100 -0.005 0.000 0.762 330 G HN 0.426 nan 8.290 nan 0.000 0.511 331 L N -0.588 120.629 121.223 -0.008 0.000 2.217 331 L HA 0.301 4.641 4.340 0.000 0.000 0.211 331 L C 1.857 178.710 176.870 -0.030 0.000 1.107 331 L CA 1.353 56.187 54.840 -0.010 0.000 0.783 331 L CB -0.315 41.743 42.059 -0.001 0.000 0.919 331 L HN 0.693 nan 8.230 nan 0.000 0.442 332 I N 0.000 120.545 120.570 -0.042 0.000 2.984 332 I HA 0.000 4.170 4.170 0.000 0.000 0.288 332 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 332 I CB 0.000 37.935 38.000 -0.108 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494