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 1q2p_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.719 174.600 0.199 0.000 1.055 26 S CA 0.000 58.248 58.200 0.080 0.000 1.107 26 S CB 0.000 63.225 63.200 0.041 0.000 0.593 27 P HA 0.359 nan 4.420 nan 0.000 0.284 27 P C -1.051 176.241 177.300 -0.013 0.000 1.292 27 P CA -0.594 62.524 63.100 0.030 0.000 0.800 27 P CB 0.406 32.092 31.700 -0.023 0.000 1.188 28 Q N 0.068 119.744 119.800 -0.206 0.000 2.386 28 Q HA 0.022 4.358 4.340 -0.005 0.000 0.282 28 Q C -1.533 174.427 176.000 -0.066 0.000 1.050 28 Q CA -0.930 54.731 55.803 -0.236 0.000 0.918 28 Q CB -0.562 28.044 28.738 -0.221 0.000 1.266 28 Q HN 0.299 nan 8.270 nan 0.000 0.423 29 P HA -0.232 nan 4.420 nan 0.000 0.216 29 P C 1.419 178.667 177.300 -0.087 0.000 1.167 29 P CA 1.034 64.127 63.100 -0.012 0.000 0.914 29 P CB 0.073 31.777 31.700 0.006 0.000 0.793 30 L N -0.414 120.749 121.223 -0.100 0.000 2.079 30 L HA -0.176 4.160 4.340 -0.005 0.000 0.210 30 L C 2.022 178.751 176.870 -0.235 0.000 1.081 30 L CA 2.020 56.763 54.840 -0.162 0.000 0.752 30 L CB -1.162 40.840 42.059 -0.094 0.000 0.896 30 L HN -0.103 nan 8.230 nan 0.000 0.433 31 E N -0.876 119.225 120.200 -0.165 0.000 2.107 31 E HA -0.222 4.125 4.350 -0.005 0.000 0.191 31 E C 2.093 178.596 176.600 -0.162 0.000 0.982 31 E CA 0.882 57.186 56.400 -0.160 0.000 0.809 31 E CB -0.207 29.427 29.700 -0.110 0.000 0.756 31 E HN 0.532 nan 8.360 nan 0.000 0.459 32 Q N 0.992 120.714 119.800 -0.131 0.000 2.084 32 Q HA -0.060 4.277 4.340 -0.005 0.000 0.202 32 Q C 2.119 178.021 176.000 -0.163 0.000 0.978 32 Q CA 1.137 56.874 55.803 -0.109 0.000 0.844 32 Q CB -0.374 28.327 28.738 -0.062 0.000 0.898 32 Q HN 0.291 nan 8.270 nan 0.000 0.426 33 I N 0.202 120.628 120.570 -0.240 0.000 2.163 33 I HA -0.350 3.817 4.170 -0.005 0.000 0.243 33 I C 2.203 178.061 176.117 -0.432 0.000 1.085 33 I CA 1.651 62.741 61.300 -0.350 0.000 1.347 33 I CB -0.286 37.393 38.000 -0.534 0.000 1.044 33 I HN 0.202 nan 8.210 nan 0.000 0.408 34 K N 0.190 120.275 120.400 -0.525 0.000 2.057 34 K HA -0.210 4.107 4.320 -0.005 0.000 0.207 34 K C 2.067 178.558 176.600 -0.182 0.000 1.049 34 K CA 1.256 57.292 56.287 -0.419 0.000 0.931 34 K CB -0.321 31.956 32.500 -0.371 0.000 0.714 34 K HN 0.131 nan 8.250 nan 0.000 0.440 35 L N 1.153 122.287 121.223 -0.149 0.000 2.083 35 L HA -0.164 4.173 4.340 -0.005 0.000 0.209 35 L C 1.916 178.752 176.870 -0.056 0.000 1.083 35 L CA 1.746 56.538 54.840 -0.081 0.000 0.752 35 L CB -0.432 41.585 42.059 -0.070 0.000 0.899 35 L HN 0.001 nan 8.230 nan 0.000 0.433 36 S N -0.590 115.068 115.700 -0.070 0.000 2.383 36 S HA -0.158 4.308 4.470 -0.005 0.000 0.227 36 S C 1.780 176.383 174.600 0.006 0.000 1.026 36 S CA 1.336 59.517 58.200 -0.032 0.000 0.981 36 S CB -0.274 62.903 63.200 -0.039 0.000 0.818 36 S HN 0.554 nan 8.310 nan 0.000 0.472 37 E N 0.820 121.028 120.200 0.013 0.000 2.072 37 E HA -0.105 4.241 4.350 -0.005 0.000 0.191 37 E C 2.287 178.924 176.600 0.062 0.000 0.985 37 E CA 1.089 57.538 56.400 0.082 0.000 0.801 37 E CB -0.222 29.573 29.700 0.159 0.000 0.750 37 E HN 0.437 nan 8.360 nan 0.000 0.452 38 S N 0.763 116.482 115.700 0.032 0.000 2.368 38 S HA -0.216 4.251 4.470 -0.005 0.000 0.225 38 S C 1.960 176.574 174.600 0.022 0.000 1.030 38 S CA 1.390 59.606 58.200 0.027 0.000 0.999 38 S CB -0.019 63.186 63.200 0.008 0.000 0.844 38 S HN 0.211 nan 8.310 nan 0.000 0.459 39 Q N -0.175 119.633 119.800 0.013 0.000 2.187 39 Q HA 0.173 4.510 4.340 -0.005 0.000 0.199 39 Q C 2.064 178.077 176.000 0.021 0.000 0.957 39 Q CA 1.030 56.840 55.803 0.012 0.000 0.857 39 Q CB -0.067 28.672 28.738 0.002 0.000 0.929 39 Q HN 0.518 nan 8.270 nan 0.000 0.453 40 L N -0.937 120.305 121.223 0.031 0.000 2.416 40 L HA 0.097 4.433 4.340 -0.005 0.000 0.216 40 L C 0.685 177.584 176.870 0.048 0.000 1.098 40 L CA 0.018 54.883 54.840 0.040 0.000 0.840 40 L CB 0.311 42.401 42.059 0.052 0.000 0.981 40 L HN 0.018 nan 8.230 nan 0.000 0.462 41 S N -0.462 115.269 115.700 0.052 0.000 3.382 41 S HA -0.142 4.325 4.470 -0.005 0.000 0.293 41 S C 0.461 175.102 174.600 0.067 0.000 1.262 41 S CA 0.522 58.754 58.200 0.054 0.000 0.969 41 S CB -1.538 61.686 63.200 0.039 0.000 1.136 41 S HN 0.693 nan 8.310 nan 0.000 0.635 42 G N -0.282 108.571 108.800 0.089 0.000 2.788 42 G HA2 0.699 4.656 3.960 -0.005 0.000 0.293 42 G HA3 0.699 4.656 3.960 -0.005 0.000 0.293 42 G C -0.779 174.220 174.900 0.166 0.000 1.305 42 G CA -1.046 44.121 45.100 0.111 0.000 1.005 42 G HN 0.267 nan 8.290 nan 0.000 0.496 43 R N -0.699 119.921 120.500 0.200 0.000 2.308 43 R HA 0.504 4.841 4.340 -0.005 0.000 0.305 43 R C -0.810 175.774 176.300 0.473 0.000 1.053 43 R CA -0.376 55.908 56.100 0.307 0.000 0.957 43 R CB 1.725 32.152 30.300 0.212 0.000 1.022 43 R HN 0.205 nan 8.270 nan 0.000 0.461 44 V N 1.836 122.052 119.914 0.503 0.000 2.513 44 V HA 0.566 4.683 4.120 -0.005 0.000 0.299 44 V C 0.355 176.691 176.094 0.403 0.000 1.035 44 V CA -0.686 61.846 62.300 0.387 0.000 0.889 44 V CB 1.998 33.990 31.823 0.281 0.000 0.988 44 V HN 0.948 nan 8.190 nan 0.000 0.440 45 G N 4.128 112.826 108.800 -0.170 0.000 2.544 45 G HA2 0.724 4.681 3.960 -0.005 0.000 0.313 45 G HA3 0.724 4.681 3.960 -0.005 0.000 0.313 45 G C -1.070 173.755 174.900 -0.125 0.000 1.316 45 G CA -0.526 44.373 45.100 -0.335 0.000 0.944 45 G HN 0.685 nan 8.290 nan 0.000 0.489 46 M N 2.810 122.460 119.600 0.084 0.000 2.470 46 M HA 0.715 5.192 4.480 -0.005 0.000 0.285 46 M C -2.160 174.184 176.300 0.074 0.000 1.213 46 M CA -0.857 54.477 55.300 0.057 0.000 0.901 46 M CB 2.237 34.886 32.600 0.082 0.000 1.718 46 M HN 0.300 nan 8.290 nan 0.000 0.469 47 I N 2.841 123.429 120.570 0.030 0.000 2.607 47 I HA 0.399 4.566 4.170 -0.005 0.000 0.290 47 I C -1.363 174.762 176.117 0.013 0.000 1.129 47 I CA -0.209 61.110 61.300 0.032 0.000 1.042 47 I CB 2.253 40.275 38.000 0.036 0.000 1.242 47 I HN 0.835 nan 8.210 nan 0.000 0.421 48 E N 7.690 127.892 120.200 0.003 0.000 2.185 48 E HA 0.574 4.921 4.350 -0.005 0.000 0.261 48 E C -1.676 174.905 176.600 -0.033 0.000 0.879 48 E CA -0.562 55.825 56.400 -0.021 0.000 0.756 48 E CB 2.167 31.832 29.700 -0.058 0.000 1.152 48 E HN 0.633 nan 8.360 nan 0.000 0.416 49 M N 4.549 124.137 119.600 -0.019 0.000 2.386 49 M HA 0.274 4.751 4.480 -0.005 0.000 0.293 49 M C -1.352 174.938 176.300 -0.016 0.000 1.120 49 M CA -0.739 54.550 55.300 -0.019 0.000 0.909 49 M CB 2.016 34.618 32.600 0.003 0.000 1.661 49 M HN 0.509 nan 8.290 nan 0.000 0.452 50 D N 3.927 124.309 120.400 -0.030 0.000 2.382 50 D HA 0.010 4.646 4.640 -0.005 0.000 0.259 50 D C 0.809 177.107 176.300 -0.003 0.000 1.224 50 D CA -0.035 53.953 54.000 -0.019 0.000 0.894 50 D CB 1.087 41.869 40.800 -0.029 0.000 1.127 50 D HN 0.733 nan 8.370 nan 0.000 0.487 51 L N 5.939 127.166 121.223 0.005 0.000 2.042 51 L HA -0.148 4.189 4.340 -0.005 0.000 0.210 51 L C 2.175 179.042 176.870 -0.005 0.000 1.076 51 L CA 2.329 57.171 54.840 0.002 0.000 0.749 51 L CB -0.638 41.416 42.059 -0.008 0.000 0.893 51 L HN 0.563 nan 8.230 nan 0.000 0.432 52 A N -1.411 121.402 122.820 -0.012 0.000 1.929 52 A HA -0.131 4.186 4.320 -0.005 0.000 0.216 52 A C 2.387 179.966 177.584 -0.009 0.000 1.176 52 A CA 1.847 53.877 52.037 -0.013 0.000 0.628 52 A CB -0.707 18.282 19.000 -0.017 0.000 0.816 52 A HN 0.635 nan 8.150 nan 0.000 0.444 53 S N -3.268 112.426 115.700 -0.009 0.000 2.506 53 S HA 0.417 4.884 4.470 -0.005 0.000 0.219 53 S C 1.400 175.996 174.600 -0.007 0.000 1.031 53 S CA 1.178 59.373 58.200 -0.009 0.000 0.911 53 S CB 0.189 63.382 63.200 -0.012 0.000 0.812 53 S HN 1.915 nan 8.310 nan 0.000 0.497 54 G N 1.919 110.715 108.800 -0.006 0.000 2.141 54 G HA2 -0.282 3.674 3.960 -0.005 0.000 0.242 54 G HA3 -0.282 3.674 3.960 -0.005 0.000 0.242 54 G C 0.036 174.931 174.900 -0.008 0.000 0.982 54 G CA 0.100 45.198 45.100 -0.003 0.000 0.662 54 G HN 0.744 nan 8.290 nan 0.000 0.527 55 R N 1.055 121.546 120.500 -0.015 0.000 2.449 55 R HA 0.342 4.679 4.340 -0.005 0.000 0.296 55 R C -0.413 175.872 176.300 -0.026 0.000 1.047 55 R CA 0.589 56.676 56.100 -0.021 0.000 1.018 55 R CB 0.081 30.363 30.300 -0.030 0.000 0.962 55 R HN 0.109 nan 8.270 nan 0.000 0.428 56 T N 6.620 121.162 114.554 -0.019 0.000 2.743 56 T HA 0.172 4.519 4.350 -0.005 0.000 0.293 56 T C 1.010 175.693 174.700 -0.029 0.000 0.945 56 T CA -0.525 61.564 62.100 -0.017 0.000 1.030 56 T CB 1.044 69.911 68.868 -0.001 0.000 0.912 56 T HN 0.497 nan 8.240 nan 0.000 0.483 57 L N 2.721 123.915 121.223 -0.048 0.000 2.200 57 L HA 0.236 4.572 4.340 -0.005 0.000 0.200 57 L C 1.256 178.103 176.870 -0.038 0.000 1.072 57 L CA 0.922 55.723 54.840 -0.065 0.000 0.787 57 L CB 0.022 42.004 42.059 -0.129 0.000 0.957 57 L HN 0.538 nan 8.230 nan 0.000 0.459 58 T N -0.031 114.509 114.554 -0.022 0.000 2.861 58 T HA 0.798 5.144 4.350 -0.005 0.000 0.287 58 T C -0.861 173.869 174.700 0.051 0.000 1.003 58 T CA -0.527 61.582 62.100 0.014 0.000 0.977 58 T CB 2.044 70.914 68.868 0.003 0.000 0.996 58 T HN 0.077 nan 8.240 nan 0.000 0.448 59 A N 2.962 125.839 122.820 0.096 0.000 2.442 59 A HA 0.654 4.971 4.320 -0.005 0.000 0.284 59 A C -1.661 176.055 177.584 0.221 0.000 1.058 59 A CA -0.788 51.321 52.037 0.120 0.000 0.738 59 A CB 1.268 20.311 19.000 0.072 0.000 1.242 59 A HN 0.850 nan 8.150 nan 0.000 0.421 60 W N 4.440 125.750 121.300 0.017 0.000 2.647 60 W HA 0.432 5.088 4.660 -0.006 0.000 0.328 60 W C -0.138 176.422 176.519 0.067 0.000 1.018 60 W CA -0.610 56.755 57.345 0.033 0.000 1.245 60 W CB 0.895 30.368 29.460 0.022 0.000 1.356 60 W HN 0.957 nan 8.180 nan 0.000 0.443 61 R N 2.721 122.952 120.500 -0.448 0.000 3.516 61 R HA -0.253 4.084 4.340 -0.005 0.000 0.271 61 R C 1.135 177.445 176.300 0.016 0.000 1.098 61 R CA 0.850 56.782 56.100 -0.281 0.000 0.732 61 R CB -1.802 28.343 30.300 -0.259 0.000 1.152 61 R HN 0.508 nan 8.270 nan 0.000 0.455 62 A N 0.350 123.179 122.820 0.016 0.000 2.019 62 A HA -0.153 4.164 4.320 -0.005 0.000 0.219 62 A C 1.342 178.972 177.584 0.077 0.000 1.164 62 A CA 1.504 53.581 52.037 0.066 0.000 0.644 62 A CB 0.057 19.088 19.000 0.052 0.000 0.805 62 A HN 0.346 nan 8.150 nan 0.000 0.449 63 D N -0.166 120.260 120.400 0.043 0.000 2.402 63 D HA 0.120 4.757 4.640 -0.005 0.000 0.216 63 D C -0.084 176.236 176.300 0.033 0.000 1.128 63 D CA 0.031 54.051 54.000 0.034 0.000 0.833 63 D CB 0.276 41.077 40.800 0.001 0.000 0.971 63 D HN 0.579 nan 8.370 nan 0.000 0.503 64 E N 0.883 121.131 120.200 0.080 0.000 2.277 64 E HA 0.328 4.674 4.350 -0.005 0.000 0.274 64 E C 0.153 176.779 176.600 0.043 0.000 1.022 64 E CA -0.565 55.843 56.400 0.012 0.000 0.853 64 E CB 1.864 31.547 29.700 -0.029 0.000 1.086 64 E HN -0.151 nan 8.360 nan 0.000 0.397 65 R N 1.673 122.079 120.500 -0.157 0.000 2.438 65 R HA 0.335 4.672 4.340 -0.005 0.000 0.287 65 R C -0.893 175.149 176.300 -0.430 0.000 1.077 65 R CA 0.152 56.157 56.100 -0.159 0.000 1.034 65 R CB 0.421 30.628 30.300 -0.155 0.000 0.993 65 R HN 0.306 nan 8.270 nan 0.000 0.459 66 F N 2.781 122.626 119.950 -0.175 0.000 2.578 66 F HA 0.360 4.884 4.527 -0.005 0.000 0.311 66 F C -2.095 173.502 175.800 -0.338 0.000 1.094 66 F CA -2.820 55.038 58.000 -0.238 0.000 0.923 66 F CB 1.952 40.772 39.000 -0.300 0.000 1.230 66 F HN 0.324 nan 8.300 nan 0.000 0.450 67 P HA 0.219 nan 4.420 nan 0.000 0.268 67 P C 0.485 177.688 177.300 -0.161 0.000 1.204 67 P CA 0.079 63.128 63.100 -0.086 0.000 0.768 67 P CB 0.641 32.334 31.700 -0.011 0.000 0.842 68 M N 1.983 121.517 119.600 -0.109 0.000 2.200 68 M HA -0.067 4.410 4.480 -0.005 0.000 0.265 68 M C 0.968 177.387 176.300 0.198 0.000 1.066 68 M CA 1.379 56.686 55.300 0.012 0.000 1.127 68 M CB -0.420 32.245 32.600 0.109 0.000 1.379 68 M HN 0.445 nan 8.290 nan 0.000 0.420 69 M N -1.519 118.168 119.600 0.146 0.000 7.319 69 M HA -0.345 4.132 4.480 -0.005 0.000 0.134 69 M C 1.070 177.562 176.300 0.319 0.000 0.480 69 M CA 1.145 56.557 55.300 0.187 0.000 1.311 69 M CB -1.319 31.388 32.600 0.179 0.000 0.421 69 M HN 0.049 nan 8.290 nan 0.000 0.325 70 S N -0.168 115.688 115.700 0.260 0.000 2.507 70 S HA -0.076 4.391 4.470 -0.005 0.000 0.235 70 S C 1.528 176.213 174.600 0.142 0.000 0.988 70 S CA 1.526 59.863 58.200 0.228 0.000 0.944 70 S CB -0.716 62.560 63.200 0.126 0.000 0.762 70 S HN 0.787 nan 8.310 nan 0.000 0.526 71 T N 0.243 114.921 114.554 0.208 0.000 3.051 71 T HA -0.081 4.266 4.350 -0.005 0.000 0.269 71 T C 1.504 176.295 174.700 0.153 0.000 1.127 71 T CA 0.653 62.852 62.100 0.165 0.000 1.107 71 T CB -0.793 68.224 68.868 0.249 0.000 0.898 71 T HN 0.567 nan 8.240 nan 0.000 0.517 72 F N 1.864 121.866 119.950 0.087 0.000 2.365 72 F HA 0.272 4.797 4.527 -0.004 0.000 0.300 72 F C 1.875 177.695 175.800 0.034 0.000 1.090 72 F CA 0.256 58.291 58.000 0.058 0.000 1.408 72 F CB -0.438 38.577 39.000 0.026 0.000 1.060 72 F HN 0.025 nan 8.300 nan 0.000 0.534 73 K N 0.807 120.671 120.400 -0.892 0.000 2.280 73 K HA -0.079 4.238 4.320 -0.005 0.000 0.202 73 K C 1.978 178.365 176.600 -0.356 0.000 1.047 73 K CA 1.273 57.055 56.287 -0.841 0.000 0.942 73 K CB -0.285 31.843 32.500 -0.620 0.000 0.739 73 K HN 0.303 nan 8.250 nan 0.000 0.457 74 V N 0.392 120.210 119.914 -0.161 0.000 2.379 74 V HA -0.193 3.924 4.120 -0.005 0.000 0.245 74 V C 2.133 178.242 176.094 0.025 0.000 1.044 74 V CA 1.350 63.636 62.300 -0.023 0.000 1.036 74 V CB -0.204 31.648 31.823 0.048 0.000 0.664 74 V HN 0.063 nan 8.190 nan 0.000 0.453 75 V N 0.001 119.947 119.914 0.055 0.000 2.358 75 V HA -0.230 3.887 4.120 -0.005 0.000 0.246 75 V C 2.409 178.544 176.094 0.069 0.000 1.047 75 V CA 1.967 64.348 62.300 0.135 0.000 1.035 75 V CB -0.622 31.321 31.823 0.201 0.000 0.658 75 V HN 0.530 nan 8.190 nan 0.000 0.452 76 L N 0.248 121.464 121.223 -0.012 0.000 1.990 76 L HA -0.225 4.112 4.340 -0.005 0.000 0.213 76 L C 2.306 179.098 176.870 -0.129 0.000 1.072 76 L CA 2.412 57.209 54.840 -0.072 0.000 0.755 76 L CB -0.940 41.013 42.059 -0.177 0.000 0.889 76 L HN 0.359 nan 8.230 nan 0.000 0.432 77 c N 0.196 118.724 118.600 -0.120 0.000 2.448 77 c HA 0.081 4.648 4.570 -0.005 0.000 0.280 77 c C 2.703 176.818 174.090 0.040 0.000 1.398 77 c CA 0.321 56.613 56.329 -0.062 0.000 1.774 77 c CB -1.932 40.504 42.510 -0.123 0.000 1.888 77 c HN 0.794 nan 8.230 nan 0.000 0.519 78 G N 0.547 109.363 108.800 0.028 0.000 2.408 78 G HA2 0.001 3.958 3.960 -0.005 0.000 0.217 78 G HA3 0.001 3.958 3.960 -0.005 0.000 0.217 78 G C 1.854 176.642 174.900 -0.187 0.000 1.150 78 G CA 0.909 46.047 45.100 0.063 0.000 0.776 78 G HN 0.571 nan 8.290 nan 0.000 0.542 79 A N 0.161 122.636 122.820 -0.575 0.000 1.930 79 A HA 0.134 4.451 4.320 -0.005 0.000 0.217 79 A C 2.572 179.847 177.584 -0.515 0.000 1.175 79 A CA 1.639 52.930 52.037 -1.243 0.000 0.627 79 A CB -0.482 17.813 19.000 -1.175 0.000 0.815 79 A HN 0.231 nan 8.150 nan 0.000 0.443 80 V N 0.140 119.900 119.914 -0.257 0.000 2.295 80 V HA -0.250 3.867 4.120 -0.005 0.000 0.246 80 V C 2.541 178.610 176.094 -0.042 0.000 1.049 80 V CA 1.921 64.154 62.300 -0.111 0.000 1.024 80 V CB -0.771 31.020 31.823 -0.053 0.000 0.648 80 V HN 0.574 nan 8.190 nan 0.000 0.447 81 L N 0.094 121.320 121.223 0.005 0.000 2.083 81 L HA -0.165 4.172 4.340 -0.005 0.000 0.209 81 L C 2.717 179.598 176.870 0.019 0.000 1.083 81 L CA 1.460 56.327 54.840 0.045 0.000 0.752 81 L CB -0.780 41.325 42.059 0.077 0.000 0.899 81 L HN 0.369 nan 8.230 nan 0.000 0.433 82 A N 0.151 122.965 122.820 -0.010 0.000 1.902 82 A HA -0.219 4.097 4.320 -0.005 0.000 0.217 82 A C 2.386 179.987 177.584 0.029 0.000 1.181 82 A CA 1.562 53.628 52.037 0.048 0.000 0.623 82 A CB -0.450 18.622 19.000 0.120 0.000 0.818 82 A HN 0.314 nan 8.150 nan 0.000 0.443 83 R N -0.818 119.671 120.500 -0.018 0.000 2.092 83 R HA -0.059 4.278 4.340 -0.005 0.000 0.231 83 R C 2.027 178.336 176.300 0.014 0.000 1.119 83 R CA 1.338 57.438 56.100 -0.001 0.000 0.970 83 R CB -0.452 29.835 30.300 -0.021 0.000 0.864 83 R HN 0.394 nan 8.270 nan 0.000 0.440 84 V N 1.440 121.363 119.914 0.015 0.000 2.295 84 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 84 V C 1.541 177.648 176.094 0.022 0.000 1.049 84 V CA 1.940 64.254 62.300 0.022 0.000 1.024 84 V CB -0.418 31.422 31.823 0.029 0.000 0.648 84 V HN 0.277 nan 8.190 nan 0.000 0.447 85 D N 0.674 121.090 120.400 0.026 0.000 2.123 85 D HA -0.148 4.489 4.640 -0.005 0.000 0.196 85 D C 2.094 178.411 176.300 0.029 0.000 0.992 85 D CA 1.734 55.750 54.000 0.027 0.000 0.833 85 D CB -0.315 40.507 40.800 0.037 0.000 0.954 85 D HN 0.471 nan 8.370 nan 0.000 0.455 86 A N -0.327 122.513 122.820 0.033 0.000 2.209 86 A HA 0.298 4.615 4.320 -0.005 0.000 0.212 86 A C 1.825 179.424 177.584 0.026 0.000 1.158 86 A CA 1.390 53.447 52.037 0.033 0.000 0.742 86 A CB -0.314 18.711 19.000 0.041 0.000 0.790 86 A HN 0.301 nan 8.150 nan 0.000 0.472 87 G N -0.917 107.897 108.800 0.023 0.000 2.136 87 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.242 87 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.242 87 G C 0.202 175.114 174.900 0.020 0.000 0.989 87 G CA 0.464 45.576 45.100 0.020 0.000 0.682 87 G HN 0.483 nan 8.290 nan 0.000 0.522 88 D N -0.042 120.371 120.400 0.021 0.000 2.369 88 D HA 0.322 4.959 4.640 -0.005 0.000 0.211 88 D C 0.809 177.121 176.300 0.019 0.000 1.077 88 D CA 0.822 54.834 54.000 0.021 0.000 0.842 88 D CB 0.927 41.741 40.800 0.023 0.000 0.947 88 D HN 0.575 nan 8.370 nan 0.000 0.509 89 E N 0.231 120.442 120.200 0.019 0.000 2.423 89 E HA 0.328 4.674 4.350 -0.005 0.000 0.280 89 E C -1.793 174.820 176.600 0.022 0.000 1.030 89 E CA -0.540 55.871 56.400 0.019 0.000 0.812 89 E CB 1.488 31.196 29.700 0.014 0.000 1.313 89 E HN -0.217 nan 8.360 nan 0.000 0.456 90 Q N 1.873 121.688 119.800 0.024 0.000 2.289 90 Q HA 0.415 4.752 4.340 -0.005 0.000 0.270 90 Q C 0.218 176.238 176.000 0.034 0.000 1.038 90 Q CA -0.459 55.360 55.803 0.027 0.000 0.812 90 Q CB 2.013 30.765 28.738 0.022 0.000 1.300 90 Q HN 0.520 nan 8.270 nan 0.000 0.427 91 L N 1.055 122.306 121.223 0.046 0.000 2.362 91 L HA -0.147 4.190 4.340 -0.005 0.000 0.219 91 L C 1.107 178.005 176.870 0.046 0.000 1.134 91 L CA 1.139 56.020 54.840 0.069 0.000 0.807 91 L CB 0.020 42.139 42.059 0.101 0.000 0.927 91 L HN 0.703 nan 8.230 nan 0.000 0.447 92 E N -0.303 119.915 120.200 0.030 0.000 2.299 92 E HA -0.052 4.295 4.350 -0.005 0.000 0.193 92 E C 0.912 177.519 176.600 0.011 0.000 0.998 92 E CA -0.029 56.383 56.400 0.019 0.000 0.851 92 E CB 0.021 29.731 29.700 0.017 0.000 0.795 92 E HN 0.177 nan 8.360 nan 0.000 0.492 93 R N 1.916 122.424 120.500 0.014 0.000 2.488 93 R HA -0.049 4.288 4.340 -0.005 0.000 0.317 93 R C -0.378 175.918 176.300 -0.007 0.000 0.941 93 R CA 0.135 56.242 56.100 0.012 0.000 1.076 93 R CB 0.201 30.512 30.300 0.018 0.000 0.917 93 R HN -0.229 nan 8.270 nan 0.000 0.407 94 K N 4.962 125.352 120.400 -0.018 0.000 2.339 94 K HA 0.187 4.504 4.320 -0.005 0.000 0.286 94 K C -0.604 175.933 176.600 -0.106 0.000 1.050 94 K CA -0.040 56.195 56.287 -0.087 0.000 0.956 94 K CB 0.599 33.038 32.500 -0.101 0.000 0.990 94 K HN 0.496 nan 8.250 nan 0.000 0.475 95 I N 5.172 125.668 120.570 -0.123 0.000 2.354 95 I HA 0.204 4.371 4.170 -0.005 0.000 0.292 95 I C -0.047 176.006 176.117 -0.107 0.000 0.989 95 I CA -0.826 60.455 61.300 -0.031 0.000 1.188 95 I CB 1.058 39.092 38.000 0.057 0.000 1.342 95 I HN 0.554 nan 8.210 nan 0.000 0.457 96 H N 6.354 125.481 119.070 0.095 0.000 2.458 96 H HA 0.439 4.992 4.556 -0.005 0.000 0.330 96 H C -1.063 174.309 175.328 0.072 0.000 1.111 96 H CA -0.184 55.856 56.048 -0.013 0.000 1.245 96 H CB 1.785 31.517 29.762 -0.050 0.000 1.456 96 H HN 0.486 nan 8.280 nan 0.000 0.488 97 Y N -0.389 119.973 120.300 0.104 0.000 2.705 97 Y HA 0.667 5.213 4.550 -0.007 0.000 0.332 97 Y C -0.421 175.512 175.900 0.054 0.000 1.157 97 Y CA -1.405 56.730 58.100 0.059 0.000 1.091 97 Y CB 1.216 39.692 38.460 0.027 0.000 1.301 97 Y HN 0.323 nan 8.280 nan 0.000 0.488 98 R N 0.016 120.638 120.500 0.202 0.000 2.873 98 R HA 0.298 4.635 4.340 -0.005 0.000 0.264 98 R C 0.614 177.003 176.300 0.147 0.000 1.026 98 R CA -1.004 55.157 56.100 0.101 0.000 1.002 98 R CB 1.883 32.218 30.300 0.059 0.000 1.174 98 R HN 0.912 nan 8.270 nan 0.000 0.488 99 Q N 1.168 121.019 119.800 0.084 0.000 2.181 99 Q HA -0.251 4.086 4.340 -0.005 0.000 0.205 99 Q C 1.744 177.781 176.000 0.062 0.000 0.980 99 Q CA 2.020 57.870 55.803 0.079 0.000 0.862 99 Q CB 0.207 28.969 28.738 0.040 0.000 0.905 99 Q HN 0.587 nan 8.270 nan 0.000 0.429 100 Q N -0.611 119.216 119.800 0.045 0.000 2.364 100 Q HA -0.168 4.169 4.340 -0.005 0.000 0.209 100 Q C 0.512 176.522 176.000 0.017 0.000 0.977 100 Q CA 1.352 57.168 55.803 0.023 0.000 0.885 100 Q CB 0.088 28.832 28.738 0.011 0.000 0.941 100 Q HN 0.373 nan 8.270 nan 0.000 0.464 101 D N 0.936 121.362 120.400 0.043 0.000 2.347 101 D HA 0.106 4.743 4.640 -0.005 0.000 0.213 101 D C 0.379 176.678 176.300 -0.001 0.000 0.985 101 D CA 0.239 54.249 54.000 0.017 0.000 0.879 101 D CB 0.248 41.079 40.800 0.052 0.000 0.919 101 D HN 0.289 nan 8.370 nan 0.000 0.526 102 L N 1.687 122.925 121.223 0.024 0.000 2.416 102 L HA 0.165 4.502 4.340 -0.005 0.000 0.272 102 L C 0.653 177.526 176.870 0.006 0.000 1.161 102 L CA -0.458 54.387 54.840 0.008 0.000 0.845 102 L CB 1.063 43.141 42.059 0.033 0.000 1.119 102 L HN -0.181 nan 8.230 nan 0.000 0.464 103 V N -1.102 118.817 119.914 0.008 0.000 3.204 103 V HA 0.451 4.568 4.120 -0.005 0.000 0.316 103 V C -0.288 175.836 176.094 0.050 0.000 1.160 103 V CA -1.116 61.201 62.300 0.029 0.000 1.044 103 V CB 1.654 33.503 31.823 0.043 0.000 1.136 103 V HN 0.659 nan 8.190 nan 0.000 0.455 104 D N 0.733 121.177 120.400 0.073 0.000 2.531 104 D HA 0.094 4.731 4.640 -0.005 0.000 0.239 104 D C -0.456 175.958 176.300 0.190 0.000 1.144 104 D CA 1.145 55.211 54.000 0.109 0.000 0.869 104 D CB -0.518 40.341 40.800 0.099 0.000 1.160 104 D HN 1.034 nan 8.370 nan 0.000 0.484 105 Y N 2.298 122.609 120.300 0.019 0.000 2.823 105 Y HA -0.240 4.307 4.550 -0.005 0.000 0.067 105 Y C -1.027 174.880 175.900 0.012 0.000 1.990 105 Y CA 0.535 58.645 58.100 0.017 0.000 1.150 105 Y CB -1.369 37.103 38.460 0.020 0.000 1.811 105 Y HN 0.346 nan 8.280 nan 0.000 0.302 106 S N 7.049 122.542 115.700 -0.344 0.000 2.407 106 S HA 0.218 4.685 4.470 -0.005 0.000 0.166 106 S C -1.347 173.063 174.600 -0.317 0.000 1.445 106 S CA -0.121 57.889 58.200 -0.317 0.000 1.260 106 S CB 1.274 64.394 63.200 -0.132 0.000 1.401 106 S HN 0.572 nan 8.310 nan 0.000 0.379 107 P HA -0.135 nan 4.420 nan 0.000 0.216 107 P C 1.172 178.390 177.300 -0.137 0.000 1.150 107 P CA 1.163 64.092 63.100 -0.285 0.000 0.843 107 P CB 0.135 31.641 31.700 -0.324 0.000 0.787 108 V N 0.713 120.554 119.914 -0.122 0.000 2.436 108 V HA -0.099 4.018 4.120 -0.005 0.000 0.240 108 V C 2.988 179.147 176.094 0.109 0.000 1.040 108 V CA 1.890 64.195 62.300 0.008 0.000 1.052 108 V CB -1.517 30.309 31.823 0.004 0.000 0.707 108 V HN 0.217 nan 8.190 nan 0.000 0.469 109 S N 2.041 117.767 115.700 0.042 0.000 2.400 109 S HA -0.286 4.181 4.470 -0.005 0.000 0.232 109 S C 1.816 176.546 174.600 0.216 0.000 1.025 109 S CA 1.775 60.050 58.200 0.125 0.000 0.993 109 S CB -0.691 62.420 63.200 -0.149 0.000 0.808 109 S HN 0.871 nan 8.310 nan 0.000 0.478 110 E N 1.609 121.851 120.200 0.071 0.000 2.338 110 E HA -0.106 4.241 4.350 -0.005 0.000 0.197 110 E C 1.628 178.232 176.600 0.007 0.000 1.007 110 E CA 0.817 57.254 56.400 0.060 0.000 0.849 110 E CB -0.312 29.389 29.700 0.001 0.000 0.774 110 E HN 0.561 nan 8.360 nan 0.000 0.506 111 K N -0.013 120.347 120.400 -0.067 0.000 2.426 111 K HA 0.055 4.372 4.320 -0.005 0.000 0.193 111 K C 0.338 176.620 176.600 -0.530 0.000 1.028 111 K CA 0.305 56.415 56.287 -0.294 0.000 1.047 111 K CB 0.291 32.556 32.500 -0.392 0.000 0.821 111 K HN 0.313 nan 8.250 nan 0.000 0.513 112 H N 0.189 119.295 119.070 0.061 0.000 2.587 112 H HA 0.153 4.707 4.556 -0.003 0.000 0.245 112 H C 0.999 176.223 175.328 -0.173 0.000 1.238 112 H CA -0.125 55.921 56.048 -0.003 0.000 0.963 112 H CB 0.356 30.148 29.762 0.051 0.000 1.904 112 H HN 0.038 nan 8.280 nan 0.000 0.584 113 L N -0.033 121.133 121.223 -0.095 0.000 2.201 113 L HA -0.055 4.282 4.340 -0.005 0.000 0.212 113 L C 2.434 179.212 176.870 -0.154 0.000 1.105 113 L CA 1.147 55.865 54.840 -0.203 0.000 0.775 113 L CB -0.023 41.993 42.059 -0.072 0.000 0.913 113 L HN 0.315 nan 8.230 nan 0.000 0.440 114 A N -0.013 122.764 122.820 -0.072 0.000 1.984 114 A HA -0.109 4.208 4.320 -0.005 0.000 0.214 114 A C 1.657 179.256 177.584 0.025 0.000 1.173 114 A CA 1.275 53.294 52.037 -0.030 0.000 0.673 114 A CB -0.065 18.923 19.000 -0.021 0.000 0.830 114 A HN 0.527 nan 8.150 nan 0.000 0.453 115 D N -2.045 118.389 120.400 0.058 0.000 2.469 115 D HA 0.347 4.984 4.640 -0.005 0.000 0.213 115 D C 0.956 177.287 176.300 0.053 0.000 1.135 115 D CA 0.719 54.794 54.000 0.124 0.000 0.834 115 D CB -0.397 40.474 40.800 0.117 0.000 1.009 115 D HN 0.784 nan 8.370 nan 0.000 0.507 116 G N 0.633 109.373 108.800 -0.100 0.000 2.796 116 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.226 116 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.226 116 G C -0.699 174.120 174.900 -0.135 0.000 1.381 116 G CA -0.022 44.883 45.100 -0.326 0.000 0.867 116 G HN 0.271 nan 8.290 nan 0.000 0.552 117 M N 0.413 119.971 119.600 -0.071 0.000 2.470 117 M HA 0.461 4.938 4.480 -0.005 0.000 0.285 117 M C 0.571 176.820 176.300 -0.086 0.000 1.213 117 M CA -0.323 54.922 55.300 -0.093 0.000 0.901 117 M CB 2.671 35.257 32.600 -0.023 0.000 1.718 117 M HN 1.145 nan 8.290 nan 0.000 0.469 118 T N -1.111 113.390 114.554 -0.088 0.000 2.828 118 T HA 0.285 4.632 4.350 -0.005 0.000 0.290 118 T C 1.071 175.749 174.700 -0.037 0.000 1.019 118 T CA -0.818 61.251 62.100 -0.051 0.000 1.031 118 T CB 0.919 69.770 68.868 -0.027 0.000 1.001 118 T HN 0.416 nan 8.240 nan 0.000 0.531 119 V N 2.622 122.527 119.914 -0.015 0.000 2.332 119 V HA -0.075 4.042 4.120 -0.005 0.000 0.248 119 V C 2.880 178.969 176.094 -0.007 0.000 1.055 119 V CA 2.472 64.763 62.300 -0.015 0.000 1.038 119 V CB -1.535 30.293 31.823 0.008 0.000 0.651 119 V HN 1.133 nan 8.190 nan 0.000 0.450 120 G N -0.924 107.911 108.800 0.058 0.000 2.422 120 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.218 120 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.218 120 G C 1.476 176.421 174.900 0.074 0.000 1.146 120 G CA 0.804 46.005 45.100 0.169 0.000 0.769 120 G HN 0.567 nan 8.290 nan 0.000 0.547 121 E N -0.118 120.081 120.200 -0.002 0.000 2.106 121 E HA -0.006 4.341 4.350 -0.005 0.000 0.192 121 E C 2.562 179.078 176.600 -0.140 0.000 0.984 121 E CA 0.321 56.685 56.400 -0.060 0.000 0.806 121 E CB -0.131 29.513 29.700 -0.093 0.000 0.750 121 E HN 0.398 nan 8.360 nan 0.000 0.458 122 L N 0.150 121.282 121.223 -0.151 0.000 2.056 122 L HA -0.210 4.127 4.340 -0.005 0.000 0.207 122 L C 2.591 179.274 176.870 -0.312 0.000 1.078 122 L CA 0.701 55.422 54.840 -0.197 0.000 0.749 122 L CB -0.313 41.650 42.059 -0.161 0.000 0.901 122 L HN 0.287 nan 8.230 nan 0.000 0.433 123 c N -0.462 117.875 118.600 -0.438 0.000 2.446 123 c HA -0.115 4.452 4.570 -0.005 0.000 0.277 123 c C 3.135 176.602 174.090 -1.038 0.000 1.275 123 c CA 0.711 56.543 56.329 -0.828 0.000 1.727 123 c CB -0.862 40.863 42.510 -1.309 0.000 2.010 123 c HN 0.615 nan 8.230 nan 0.000 0.486 124 A N 0.310 122.619 122.820 -0.851 0.000 1.902 124 A HA 0.029 4.345 4.320 -0.005 0.000 0.217 124 A C 2.342 179.732 177.584 -0.323 0.000 1.181 124 A CA 2.119 53.809 52.037 -0.578 0.000 0.623 124 A CB -0.874 18.064 19.000 -0.104 0.000 0.818 124 A HN 0.582 nan 8.150 nan 0.000 0.443 125 A N -0.316 122.352 122.820 -0.253 0.000 1.930 125 A HA 0.224 4.541 4.320 -0.005 0.000 0.217 125 A C 2.476 179.948 177.584 -0.187 0.000 1.175 125 A CA 1.912 53.844 52.037 -0.173 0.000 0.627 125 A CB -0.902 18.012 19.000 -0.144 0.000 0.815 125 A HN 0.998 nan 8.150 nan 0.000 0.443 126 A N -0.178 122.489 122.820 -0.256 0.000 1.898 126 A HA -0.009 4.307 4.320 -0.005 0.000 0.216 126 A C 2.116 179.568 177.584 -0.220 0.000 1.181 126 A CA 1.526 53.423 52.037 -0.233 0.000 0.620 126 A CB -0.473 18.352 19.000 -0.292 0.000 0.819 126 A HN 0.485 nan 8.150 nan 0.000 0.442 127 I N -0.434 119.964 120.570 -0.286 0.000 2.339 127 I HA -0.134 4.033 4.170 -0.005 0.000 0.245 127 I C 2.767 178.830 176.117 -0.089 0.000 1.096 127 I CA 1.690 62.874 61.300 -0.192 0.000 1.408 127 I CB -0.380 37.496 38.000 -0.207 0.000 1.092 127 I HN 0.508 nan 8.210 nan 0.000 0.423 128 T N -1.756 112.745 114.554 -0.088 0.000 3.043 128 T HA 0.028 4.375 4.350 -0.005 0.000 0.263 128 T C 1.533 176.234 174.700 0.003 0.000 1.094 128 T CA 0.665 62.756 62.100 -0.015 0.000 1.127 128 T CB 0.221 69.095 68.868 0.009 0.000 0.905 128 T HN 0.053 nan 8.240 nan 0.000 0.490 129 M N 0.209 119.804 119.600 -0.009 0.000 2.279 129 M HA 0.420 4.896 4.480 -0.005 0.000 0.306 129 M C 1.066 177.438 176.300 0.121 0.000 0.965 129 M CA 0.118 55.444 55.300 0.043 0.000 1.038 129 M CB 0.030 32.625 32.600 -0.009 0.000 1.636 129 M HN 0.392 nan 8.290 nan 0.000 0.574 130 S N 2.639 118.374 115.700 0.059 0.000 3.698 130 S HA -0.136 4.330 4.470 -0.005 0.000 0.338 130 S C 0.061 174.755 174.600 0.156 0.000 1.089 130 S CA 0.425 58.690 58.200 0.109 0.000 0.991 130 S CB -1.310 61.994 63.200 0.173 0.000 0.909 130 S HN 0.638 nan 8.310 nan 0.000 0.485 131 D N 0.839 121.223 120.400 -0.027 0.000 2.434 131 D HA 0.079 4.715 4.640 -0.005 0.000 0.252 131 D C 1.290 177.563 176.300 -0.046 0.000 1.185 131 D CA -0.056 53.856 54.000 -0.146 0.000 0.886 131 D CB 0.352 41.042 40.800 -0.183 0.000 1.148 131 D HN 0.435 nan 8.370 nan 0.000 0.483 132 N N 1.958 120.668 118.700 0.016 0.000 2.250 132 N HA -0.100 4.636 4.740 -0.005 0.000 0.181 132 N C 1.599 177.131 175.510 0.036 0.000 1.017 132 N CA 0.535 53.634 53.050 0.082 0.000 0.866 132 N CB 0.052 38.630 38.487 0.151 0.000 0.985 132 N HN 0.288 nan 8.380 nan 0.000 0.429 133 S N 0.958 116.634 115.700 -0.040 0.000 2.387 133 S HA 0.029 4.496 4.470 -0.005 0.000 0.226 133 S C 2.105 176.620 174.600 -0.142 0.000 1.026 133 S CA 0.842 58.990 58.200 -0.086 0.000 0.972 133 S CB -0.116 62.995 63.200 -0.148 0.000 0.814 133 S HN 0.449 nan 8.310 nan 0.000 0.477 134 A N 1.724 124.443 122.820 -0.167 0.000 1.902 134 A HA 0.095 4.412 4.320 -0.005 0.000 0.217 134 A C 2.346 179.860 177.584 -0.117 0.000 1.181 134 A CA 1.677 53.600 52.037 -0.189 0.000 0.623 134 A CB -1.049 17.837 19.000 -0.190 0.000 0.818 134 A HN 0.505 nan 8.150 nan 0.000 0.443 135 A N 0.183 122.965 122.820 -0.063 0.000 1.902 135 A HA -0.191 4.125 4.320 -0.005 0.000 0.217 135 A C 1.952 179.611 177.584 0.125 0.000 1.181 135 A CA 1.828 53.863 52.037 -0.003 0.000 0.623 135 A CB -0.611 18.419 19.000 0.050 0.000 0.818 135 A HN 0.527 nan 8.150 nan 0.000 0.443 136 N N 0.133 118.939 118.700 0.177 0.000 2.120 136 N HA -0.075 4.662 4.740 -0.005 0.000 0.188 136 N C 1.663 177.327 175.510 0.257 0.000 1.024 136 N CA 1.243 54.491 53.050 0.330 0.000 0.852 136 N CB -0.514 38.136 38.487 0.273 0.000 1.003 136 N HN 0.502 nan 8.380 nan 0.000 0.424 137 L N 0.548 121.814 121.223 0.073 0.000 2.012 137 L HA -0.142 4.195 4.340 -0.005 0.000 0.210 137 L C 2.179 179.081 176.870 0.053 0.000 1.073 137 L CA 0.931 55.786 54.840 0.025 0.000 0.748 137 L CB -0.432 41.563 42.059 -0.106 0.000 0.891 137 L HN 0.141 nan 8.230 nan 0.000 0.431 138 L N -1.108 120.124 121.223 0.015 0.000 2.056 138 L HA -0.225 4.112 4.340 -0.005 0.000 0.207 138 L C 2.519 179.409 176.870 0.032 0.000 1.078 138 L CA 0.550 55.385 54.840 -0.007 0.000 0.749 138 L CB -0.470 41.545 42.059 -0.073 0.000 0.901 138 L HN 0.235 nan 8.230 nan 0.000 0.433 139 L N 0.330 121.604 121.223 0.085 0.000 2.079 139 L HA -0.178 4.159 4.340 -0.005 0.000 0.210 139 L C 2.647 179.560 176.870 0.072 0.000 1.081 139 L CA 2.001 56.858 54.840 0.029 0.000 0.752 139 L CB -0.846 41.184 42.059 -0.049 0.000 0.896 139 L HN 0.176 nan 8.230 nan 0.000 0.433 140 A N -1.143 121.845 122.820 0.281 0.000 1.877 140 A HA -0.260 4.057 4.320 -0.005 0.000 0.216 140 A C 2.347 180.018 177.584 0.146 0.000 1.186 140 A CA 2.533 54.759 52.037 0.314 0.000 0.620 140 A CB -1.422 17.740 19.000 0.269 0.000 0.822 140 A HN 0.604 nan 8.150 nan 0.000 0.443 141 T N -1.529 113.079 114.554 0.090 0.000 2.897 141 T HA -0.078 4.269 4.350 -0.005 0.000 0.271 141 T C 1.216 175.930 174.700 0.022 0.000 1.084 141 T CA 1.667 63.795 62.100 0.047 0.000 1.123 141 T CB -0.838 68.044 68.868 0.023 0.000 0.865 141 T HN 0.914 nan 8.240 nan 0.000 0.496 142 V N -2.722 117.195 119.914 0.006 0.000 3.376 142 V HA 0.738 4.854 4.120 -0.005 0.000 0.313 142 V C 1.413 177.505 176.094 -0.003 0.000 1.393 142 V CA -0.153 62.133 62.300 -0.023 0.000 1.125 142 V CB -0.816 30.960 31.823 -0.079 0.000 1.037 142 V HN 0.726 nan 8.190 nan 0.000 0.440 143 G N -0.787 108.028 108.800 0.026 0.000 2.140 143 G HA2 0.228 4.185 3.960 -0.005 0.000 0.211 143 G HA3 0.228 4.185 3.960 -0.005 0.000 0.211 143 G C 1.032 175.936 174.900 0.006 0.000 1.013 143 G CA 0.069 45.191 45.100 0.037 0.000 0.705 143 G HN 2.251 nan 8.290 nan 0.000 0.508 144 G N -0.824 107.950 108.800 -0.043 0.000 2.749 144 G HA2 0.017 3.974 3.960 -0.005 0.000 0.242 144 G HA3 0.017 3.974 3.960 -0.005 0.000 0.242 144 G C -0.689 173.974 174.900 -0.394 0.000 1.364 144 G CA 0.295 45.200 45.100 -0.324 0.000 0.888 144 G HN 0.630 nan 8.290 nan 0.000 0.566 145 P HA -0.097 nan 4.420 nan 0.000 0.216 145 P C 2.269 179.454 177.300 -0.193 0.000 1.153 145 P CA 3.195 66.045 63.100 -0.416 0.000 0.858 145 P CB -0.144 31.269 31.700 -0.479 0.000 0.789 146 A N -0.442 122.302 122.820 -0.126 0.000 1.902 146 A HA -0.066 4.251 4.320 -0.005 0.000 0.217 146 A C 2.482 180.053 177.584 -0.022 0.000 1.181 146 A CA 2.005 54.012 52.037 -0.051 0.000 0.623 146 A CB -1.823 17.168 19.000 -0.015 0.000 0.818 146 A HN 0.285 nan 8.150 nan 0.000 0.443 147 G N -0.409 108.377 108.800 -0.025 0.000 2.408 147 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.217 147 G HA3 -0.098 3.859 3.960 -0.005 0.000 0.217 147 G C 1.454 176.382 174.900 0.047 0.000 1.150 147 G CA 1.160 46.268 45.100 0.014 0.000 0.776 147 G HN 0.457 nan 8.290 nan 0.000 0.542 148 L N 0.960 122.190 121.223 0.012 0.000 2.109 148 L HA 0.079 4.416 4.340 -0.005 0.000 0.207 148 L C 2.837 179.791 176.870 0.139 0.000 1.086 148 L CA 2.221 57.110 54.840 0.082 0.000 0.760 148 L CB -0.881 41.199 42.059 0.034 0.000 0.910 148 L HN 0.151 nan 8.230 nan 0.000 0.437 149 T N -0.140 114.445 114.554 0.051 0.000 2.746 149 T HA -0.139 4.208 4.350 -0.005 0.000 0.267 149 T C 1.920 176.652 174.700 0.053 0.000 1.039 149 T CA 1.274 63.397 62.100 0.038 0.000 1.142 149 T CB -0.470 68.393 68.868 -0.008 0.000 0.866 149 T HN 0.504 nan 8.240 nan 0.000 0.444 150 A N 1.143 124.001 122.820 0.064 0.000 1.902 150 A HA -0.042 4.275 4.320 -0.005 0.000 0.217 150 A C 2.001 179.637 177.584 0.085 0.000 1.181 150 A CA 1.375 53.448 52.037 0.060 0.000 0.623 150 A CB -0.974 18.064 19.000 0.063 0.000 0.818 150 A HN 0.494 nan 8.150 nan 0.000 0.443 151 F N 0.648 120.600 119.950 0.003 0.000 2.126 151 F HA -0.156 4.367 4.527 -0.006 0.000 0.299 151 F C 1.846 177.656 175.800 0.015 0.000 1.096 151 F CA 1.708 59.716 58.000 0.012 0.000 1.255 151 F CB -0.362 38.648 39.000 0.017 0.000 0.997 151 F HN 0.148 nan 8.300 nan 0.000 0.479 152 L N 0.027 121.223 121.223 -0.045 0.000 2.012 152 L HA -0.239 4.098 4.340 -0.005 0.000 0.210 152 L C 2.731 179.503 176.870 -0.162 0.000 1.073 152 L CA 1.188 55.949 54.840 -0.131 0.000 0.748 152 L CB -0.679 41.391 42.059 0.017 0.000 0.891 152 L HN 0.021 nan 8.230 nan 0.000 0.431 153 R N 0.056 120.501 120.500 -0.091 0.000 2.096 153 R HA -0.160 4.177 4.340 -0.005 0.000 0.235 153 R C 2.128 178.362 176.300 -0.111 0.000 1.127 153 R CA 1.197 57.251 56.100 -0.076 0.000 0.968 153 R CB -0.656 29.622 30.300 -0.037 0.000 0.861 153 R HN 0.563 nan 8.270 nan 0.000 0.440 154 Q N 0.423 120.130 119.800 -0.155 0.000 2.170 154 Q HA -0.064 4.273 4.340 -0.005 0.000 0.203 154 Q C 1.822 177.697 176.000 -0.209 0.000 0.976 154 Q CA 1.218 56.925 55.803 -0.160 0.000 0.858 154 Q CB -0.074 28.574 28.738 -0.151 0.000 0.907 154 Q HN 0.487 nan 8.270 nan 0.000 0.433 155 I N -4.318 116.060 120.570 -0.320 0.000 3.861 155 I HA 0.386 4.553 4.170 -0.005 0.000 0.329 155 I C 0.790 176.818 176.117 -0.148 0.000 1.321 155 I CA 0.437 61.582 61.300 -0.258 0.000 1.126 155 I CB 0.010 37.789 38.000 -0.367 0.000 1.018 155 I HN 0.148 nan 8.210 nan 0.000 0.407 156 G N 1.625 110.354 108.800 -0.118 0.000 2.141 156 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.242 156 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.242 156 G C -0.194 174.672 174.900 -0.056 0.000 0.982 156 G CA 0.300 45.357 45.100 -0.072 0.000 0.662 156 G HN 0.597 nan 8.290 nan 0.000 0.527 157 D N 0.540 120.900 120.400 -0.067 0.000 2.428 157 D HA 0.341 4.978 4.640 -0.005 0.000 0.221 157 D C 0.832 177.113 176.300 -0.031 0.000 1.123 157 D CA -0.630 53.348 54.000 -0.037 0.000 0.869 157 D CB 0.055 40.838 40.800 -0.029 0.000 1.032 157 D HN 0.118 nan 8.370 nan 0.000 0.506 158 N N 2.808 121.495 118.700 -0.022 0.000 2.268 158 N HA 0.033 4.770 4.740 -0.005 0.000 0.204 158 N C 0.997 176.499 175.510 -0.013 0.000 1.124 158 N CA 0.056 53.095 53.050 -0.019 0.000 0.838 158 N CB 1.412 39.888 38.487 -0.019 0.000 0.994 158 N HN 0.268 nan 8.380 nan 0.000 0.489 159 V N -0.290 119.620 119.914 -0.007 0.000 2.854 159 V HA 0.059 4.176 4.120 -0.005 0.000 0.236 159 V C 0.826 176.918 176.094 -0.004 0.000 1.157 159 V CA 0.635 62.932 62.300 -0.005 0.000 1.187 159 V CB -0.226 31.600 31.823 0.004 0.000 0.949 159 V HN 0.056 nan 8.190 nan 0.000 0.488 160 T N 4.259 118.818 114.554 0.008 0.000 2.934 160 T HA 0.330 4.677 4.350 -0.005 0.000 0.306 160 T C -0.035 174.666 174.700 0.001 0.000 1.042 160 T CA 0.332 62.440 62.100 0.013 0.000 1.145 160 T CB -0.020 68.873 68.868 0.042 0.000 0.982 160 T HN 0.631 nan 8.240 nan 0.000 0.544 161 R N 1.567 122.057 120.500 -0.016 0.000 2.584 161 R HA 0.692 5.029 4.340 -0.005 0.000 0.276 161 R C -2.000 174.258 176.300 -0.070 0.000 1.046 161 R CA -1.118 54.960 56.100 -0.035 0.000 0.906 161 R CB 0.978 31.253 30.300 -0.042 0.000 1.215 161 R HN 0.421 nan 8.270 nan 0.000 0.449 162 L N 1.900 123.064 121.223 -0.098 0.000 2.322 162 L HA 0.469 4.805 4.340 -0.005 0.000 0.281 162 L C -0.825 175.930 176.870 -0.192 0.000 1.014 162 L CA 0.197 54.923 54.840 -0.191 0.000 0.815 162 L CB 2.019 43.925 42.059 -0.254 0.000 1.247 162 L HN 0.866 nan 8.230 nan 0.000 0.421 163 D N 2.082 122.362 120.400 -0.201 0.000 2.457 163 D HA 0.246 4.882 4.640 -0.005 0.000 0.254 163 D C 0.030 176.230 176.300 -0.166 0.000 1.097 163 D CA 0.124 54.034 54.000 -0.151 0.000 0.870 163 D CB 0.568 41.314 40.800 -0.091 0.000 1.253 163 D HN 0.392 nan 8.370 nan 0.000 0.500 164 R N -0.679 119.694 120.500 -0.211 0.000 2.960 164 R HA 0.585 4.922 4.340 -0.005 0.000 0.249 164 R C -1.157 174.981 176.300 -0.271 0.000 1.192 164 R CA -0.898 55.127 56.100 -0.125 0.000 1.035 164 R CB 1.191 31.484 30.300 -0.013 0.000 1.234 164 R HN -0.070 nan 8.270 nan 0.000 0.493 165 W N 0.161 121.401 121.300 -0.101 0.000 2.630 165 W HA 0.355 5.011 4.660 -0.006 0.000 0.365 165 W C 0.178 176.662 176.519 -0.058 0.000 1.270 165 W CA -0.589 56.707 57.345 -0.081 0.000 1.291 165 W CB 0.342 29.785 29.460 -0.028 0.000 1.440 165 W HN 0.126 nan 8.180 nan 0.000 0.652 166 E N 0.653 121.014 120.200 0.268 0.000 2.354 166 E HA 0.084 4.431 4.350 -0.005 0.000 0.269 166 E C 0.830 177.528 176.600 0.163 0.000 1.036 166 E CA 0.348 56.863 56.400 0.192 0.000 0.876 166 E CB 1.075 30.910 29.700 0.225 0.000 1.009 166 E HN 0.517 nan 8.360 nan 0.000 0.416 167 T N -1.003 113.620 114.554 0.115 0.000 3.134 167 T HA 0.122 4.468 4.350 -0.005 0.000 0.260 167 T C 0.824 175.566 174.700 0.071 0.000 1.027 167 T CA -0.249 61.912 62.100 0.102 0.000 0.913 167 T CB 0.132 69.056 68.868 0.093 0.000 1.046 167 T HN 0.128 nan 8.240 nan 0.000 0.553 168 E N 2.000 122.242 120.200 0.071 0.000 2.204 168 E HA -0.016 4.330 4.350 -0.005 0.000 0.195 168 E C 1.828 178.439 176.600 0.018 0.000 0.990 168 E CA 0.863 57.291 56.400 0.047 0.000 0.821 168 E CB -0.690 29.045 29.700 0.059 0.000 0.750 168 E HN 0.726 nan 8.360 nan 0.000 0.477 169 L N -0.751 120.469 121.223 -0.005 0.000 2.450 169 L HA -0.001 4.336 4.340 -0.005 0.000 0.224 169 L C 0.984 177.833 176.870 -0.035 0.000 1.149 169 L CA 1.413 56.212 54.840 -0.068 0.000 0.816 169 L CB -0.331 41.609 42.059 -0.198 0.000 0.932 169 L HN -0.032 nan 8.230 nan 0.000 0.449 170 N N 0.451 119.156 118.700 0.008 0.000 2.336 170 N HA -0.068 4.669 4.740 -0.005 0.000 0.189 170 N C 1.398 176.920 175.510 0.020 0.000 1.113 170 N CA 0.500 53.567 53.050 0.027 0.000 0.858 170 N CB 0.221 38.739 38.487 0.051 0.000 0.970 170 N HN 0.643 nan 8.380 nan 0.000 0.471 171 E N 1.617 121.823 120.200 0.009 0.000 2.171 171 E HA -0.128 4.219 4.350 -0.005 0.000 0.197 171 E C 0.358 176.960 176.600 0.004 0.000 0.997 171 E CA 0.843 57.248 56.400 0.007 0.000 0.810 171 E CB -0.058 29.643 29.700 0.002 0.000 0.738 171 E HN 0.260 nan 8.360 nan 0.000 0.467 172 A N 0.064 122.883 122.820 -0.002 0.000 2.640 172 A HA -0.208 4.108 4.320 -0.005 0.000 0.300 172 A C 0.116 177.692 177.584 -0.013 0.000 1.499 172 A CA 0.617 52.651 52.037 -0.006 0.000 0.759 172 A CB -2.311 16.698 19.000 0.015 0.000 1.048 172 A HN 0.342 nan 8.150 nan 0.000 0.450 173 L N -0.259 120.952 121.223 -0.020 0.000 2.426 173 L HA 0.273 4.610 4.340 -0.005 0.000 0.271 173 L C -1.698 175.152 176.870 -0.033 0.000 1.169 173 L CA -1.816 53.011 54.840 -0.021 0.000 0.836 173 L CB 0.292 42.339 42.059 -0.020 0.000 1.112 173 L HN 0.178 nan 8.230 nan 0.000 0.465 174 P HA 0.023 nan 4.420 nan 0.000 0.264 174 P C 0.665 177.935 177.300 -0.050 0.000 1.193 174 P CA 0.612 63.687 63.100 -0.042 0.000 0.763 174 P CB 0.709 32.390 31.700 -0.031 0.000 0.810 175 G N 2.013 110.772 108.800 -0.069 0.000 2.175 175 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.265 175 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.265 175 G C 0.164 175.026 174.900 -0.064 0.000 0.979 175 G CA 0.088 45.146 45.100 -0.070 0.000 0.663 175 G HN 0.631 nan 8.290 nan 0.000 0.533 176 D N 0.352 120.714 120.400 -0.062 0.000 2.316 176 D HA 0.620 5.257 4.640 -0.005 0.000 0.245 176 D C 1.318 177.578 176.300 -0.066 0.000 1.171 176 D CA 0.354 54.322 54.000 -0.055 0.000 0.856 176 D CB 0.875 41.648 40.800 -0.045 0.000 1.090 176 D HN 0.312 nan 8.370 nan 0.000 0.476 177 A N 5.136 127.919 122.820 -0.062 0.000 2.167 177 A HA -0.004 4.313 4.320 -0.005 0.000 0.214 177 A C 1.227 178.773 177.584 -0.064 0.000 1.151 177 A CA 0.256 52.253 52.037 -0.066 0.000 0.735 177 A CB -0.009 18.958 19.000 -0.056 0.000 0.802 177 A HN 0.539 nan 8.150 nan 0.000 0.467 178 R N 1.067 121.531 120.500 -0.060 0.000 2.679 178 R HA 0.140 4.477 4.340 -0.005 0.000 0.268 178 R C -0.429 175.823 176.300 -0.081 0.000 1.044 178 R CA 0.339 56.399 56.100 -0.066 0.000 1.105 178 R CB 0.067 30.333 30.300 -0.057 0.000 0.989 178 R HN 0.368 nan 8.270 nan 0.000 0.447 179 D N 0.308 120.648 120.400 -0.100 0.000 2.708 179 D HA -0.166 4.471 4.640 -0.005 0.000 0.236 179 D C -0.115 176.127 176.300 -0.097 0.000 1.146 179 D CA 1.685 55.611 54.000 -0.123 0.000 0.662 179 D CB -1.124 39.589 40.800 -0.145 0.000 1.059 179 D HN 0.728 nan 8.370 nan 0.000 0.428 180 T N -3.891 110.613 114.554 -0.084 0.000 2.940 180 T HA 0.734 5.081 4.350 -0.005 0.000 0.288 180 T C 0.158 174.818 174.700 -0.066 0.000 1.045 180 T CA -0.486 61.561 62.100 -0.088 0.000 1.018 180 T CB 3.382 72.197 68.868 -0.088 0.000 1.151 180 T HN 0.061 nan 8.240 nan 0.000 0.529 181 T N -0.202 114.305 114.554 -0.078 0.000 2.681 181 T HA 0.746 5.093 4.350 -0.005 0.000 0.296 181 T C -1.212 173.499 174.700 0.018 0.000 1.157 181 T CA -0.272 61.815 62.100 -0.021 0.000 1.025 181 T CB 1.429 70.302 68.868 0.007 0.000 1.441 181 T HN 1.244 nan 8.240 nan 0.000 0.504 182 T N -0.064 114.539 114.554 0.082 0.000 2.907 182 T HA 0.601 4.948 4.350 -0.005 0.000 0.292 182 T C -2.322 172.488 174.700 0.183 0.000 1.043 182 T CA -1.771 60.422 62.100 0.155 0.000 1.003 182 T CB 1.534 70.466 68.868 0.106 0.000 1.084 182 T HN 0.272 nan 8.240 nan 0.000 0.483 183 P HA -0.054 nan 4.420 nan 0.000 0.216 183 P C 1.646 179.020 177.300 0.122 0.000 1.150 183 P CA 1.583 64.791 63.100 0.180 0.000 0.837 183 P CB -0.172 31.587 31.700 0.099 0.000 0.786 184 A N -0.864 122.014 122.820 0.096 0.000 1.873 184 A HA -0.160 4.157 4.320 -0.005 0.000 0.215 184 A C 2.356 179.979 177.584 0.065 0.000 1.186 184 A CA 2.141 54.218 52.037 0.067 0.000 0.616 184 A CB -1.488 17.542 19.000 0.050 0.000 0.823 184 A HN 0.111 nan 8.150 nan 0.000 0.442 185 S N -0.943 114.800 115.700 0.072 0.000 2.368 185 S HA -0.168 4.299 4.470 -0.005 0.000 0.224 185 S C 2.011 176.659 174.600 0.080 0.000 1.029 185 S CA 1.829 60.066 58.200 0.062 0.000 0.988 185 S CB -0.336 62.896 63.200 0.054 0.000 0.838 185 S HN 0.564 nan 8.310 nan 0.000 0.462 186 M N 2.422 122.093 119.600 0.120 0.000 2.117 186 M HA 0.034 4.511 4.480 -0.005 0.000 0.262 186 M C 1.991 178.355 176.300 0.108 0.000 1.065 186 M CA 1.552 56.938 55.300 0.144 0.000 1.114 186 M CB -0.974 31.773 32.600 0.244 0.000 1.361 186 M HN 0.235 nan 8.290 nan 0.000 0.408 187 A N -0.248 122.626 122.820 0.090 0.000 1.877 187 A HA 0.037 4.354 4.320 -0.005 0.000 0.216 187 A C 2.394 180.010 177.584 0.053 0.000 1.186 187 A CA 2.223 54.298 52.037 0.063 0.000 0.620 187 A CB -1.505 17.524 19.000 0.049 0.000 0.822 187 A HN 0.651 nan 8.150 nan 0.000 0.443 188 A N -1.162 121.686 122.820 0.047 0.000 1.877 188 A HA -0.103 4.214 4.320 -0.005 0.000 0.216 188 A C 2.323 179.927 177.584 0.034 0.000 1.186 188 A CA 2.363 54.419 52.037 0.033 0.000 0.620 188 A CB -1.328 17.687 19.000 0.024 0.000 0.822 188 A HN 0.424 nan 8.150 nan 0.000 0.443 189 T N 0.314 114.895 114.554 0.045 0.000 2.746 189 T HA -0.093 4.254 4.350 -0.005 0.000 0.267 189 T C 1.819 176.561 174.700 0.069 0.000 1.039 189 T CA 1.255 63.385 62.100 0.049 0.000 1.142 189 T CB -0.260 68.648 68.868 0.066 0.000 0.866 189 T HN 0.197 nan 8.240 nan 0.000 0.444 190 L N 1.218 122.488 121.223 0.079 0.000 2.017 190 L HA -0.037 4.300 4.340 -0.005 0.000 0.208 190 L C 2.618 179.528 176.870 0.067 0.000 1.073 190 L CA 1.750 56.641 54.840 0.083 0.000 0.745 190 L CB -0.995 41.112 42.059 0.081 0.000 0.894 190 L HN 0.247 nan 8.230 nan 0.000 0.432 191 R N -0.016 120.514 120.500 0.051 0.000 2.096 191 R HA -0.188 4.148 4.340 -0.005 0.000 0.235 191 R C 2.280 178.601 176.300 0.034 0.000 1.127 191 R CA 1.437 57.559 56.100 0.037 0.000 0.968 191 R CB 0.034 30.350 30.300 0.027 0.000 0.861 191 R HN 0.295 nan 8.270 nan 0.000 0.440 192 K N 0.230 120.650 120.400 0.034 0.000 2.026 192 K HA -0.116 4.201 4.320 -0.005 0.000 0.208 192 K C 2.126 178.754 176.600 0.047 0.000 1.048 192 K CA 1.563 57.866 56.287 0.027 0.000 0.929 192 K CB -0.149 32.357 32.500 0.009 0.000 0.713 192 K HN 0.203 nan 8.250 nan 0.000 0.439 193 L N 0.738 122.005 121.223 0.073 0.000 2.046 193 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 193 L C 2.249 179.166 176.870 0.078 0.000 1.077 193 L CA 1.151 56.054 54.840 0.104 0.000 0.747 193 L CB -0.341 41.804 42.059 0.143 0.000 0.896 193 L HN 0.178 nan 8.230 nan 0.000 0.432 194 L N -1.186 120.075 121.223 0.063 0.000 2.270 194 L HA -0.052 4.285 4.340 -0.005 0.000 0.210 194 L C 2.210 179.096 176.870 0.027 0.000 1.104 194 L CA 1.459 56.327 54.840 0.046 0.000 0.804 194 L CB -0.359 41.729 42.059 0.048 0.000 0.937 194 L HN 0.426 nan 8.230 nan 0.000 0.450 195 T N -6.377 108.191 114.554 0.025 0.000 2.993 195 T HA -0.004 4.343 4.350 -0.005 0.000 0.260 195 T C 1.618 176.324 174.700 0.011 0.000 0.939 195 T CA 0.412 62.520 62.100 0.013 0.000 0.886 195 T CB -0.077 68.795 68.868 0.006 0.000 1.209 195 T HN 0.161 nan 8.240 nan 0.000 0.518 196 S N 1.690 117.400 115.700 0.016 0.000 2.603 196 S HA -0.011 4.456 4.470 -0.005 0.000 0.229 196 S C 1.034 175.641 174.600 0.012 0.000 0.972 196 S CA 0.533 58.740 58.200 0.011 0.000 0.935 196 S CB -0.862 62.343 63.200 0.009 0.000 0.769 196 S HN 0.660 nan 8.310 nan 0.000 0.536 197 Q N -0.778 119.031 119.800 0.015 0.000 2.494 197 Q HA -0.228 4.109 4.340 -0.005 0.000 0.266 197 Q C 1.079 177.092 176.000 0.022 0.000 1.053 197 Q CA 0.980 56.792 55.803 0.015 0.000 1.029 197 Q CB -1.516 27.227 28.738 0.009 0.000 1.423 197 Q HN 0.643 nan 8.270 nan 0.000 0.516 198 R N -0.127 120.391 120.500 0.031 0.000 2.100 198 R HA 0.136 4.473 4.340 -0.005 0.000 0.220 198 R C 0.836 177.173 176.300 0.061 0.000 1.091 198 R CA 0.639 56.763 56.100 0.040 0.000 0.986 198 R CB 0.258 30.581 30.300 0.039 0.000 0.888 198 R HN 0.201 nan 8.270 nan 0.000 0.444 199 L N 1.137 122.398 121.223 0.064 0.000 2.360 199 L HA 0.196 4.533 4.340 -0.005 0.000 0.271 199 L C 0.682 177.572 176.870 0.034 0.000 1.057 199 L CA -0.668 54.210 54.840 0.064 0.000 0.803 199 L CB 1.584 43.685 42.059 0.070 0.000 1.207 199 L HN 0.160 nan 8.230 nan 0.000 0.445 200 S N 0.923 116.637 115.700 0.024 0.000 2.587 200 S HA 0.146 4.613 4.470 -0.005 0.000 0.260 200 S C 1.101 175.699 174.600 -0.003 0.000 1.353 200 S CA -0.047 58.158 58.200 0.009 0.000 0.995 200 S CB 1.147 64.349 63.200 0.004 0.000 0.912 200 S HN 0.713 nan 8.310 nan 0.000 0.568 201 A N 1.195 124.010 122.820 -0.008 0.000 1.902 201 A HA -0.106 4.210 4.320 -0.005 0.000 0.217 201 A C 2.328 179.893 177.584 -0.032 0.000 1.181 201 A CA 1.640 53.667 52.037 -0.016 0.000 0.623 201 A CB -0.868 18.123 19.000 -0.015 0.000 0.818 201 A HN 0.920 nan 8.150 nan 0.000 0.443 202 R N -0.415 120.063 120.500 -0.036 0.000 2.096 202 R HA -0.093 4.244 4.340 -0.005 0.000 0.235 202 R C 2.329 178.577 176.300 -0.087 0.000 1.127 202 R CA 1.669 57.734 56.100 -0.059 0.000 0.968 202 R CB -0.244 30.025 30.300 -0.051 0.000 0.861 202 R HN 0.502 nan 8.270 nan 0.000 0.440 203 S N 0.582 116.244 115.700 -0.064 0.000 2.368 203 S HA -0.130 4.336 4.470 -0.005 0.000 0.224 203 S C 1.771 176.323 174.600 -0.080 0.000 1.029 203 S CA 1.051 59.205 58.200 -0.076 0.000 0.988 203 S CB -0.058 63.130 63.200 -0.019 0.000 0.838 203 S HN 0.429 nan 8.310 nan 0.000 0.462 204 Q N 0.662 120.437 119.800 -0.042 0.000 2.084 204 Q HA -0.077 4.260 4.340 -0.005 0.000 0.202 204 Q C 2.367 178.333 176.000 -0.057 0.000 0.978 204 Q CA 1.164 56.952 55.803 -0.025 0.000 0.844 204 Q CB -0.190 28.544 28.738 -0.007 0.000 0.898 204 Q HN 0.437 nan 8.270 nan 0.000 0.426 205 R N 0.280 120.733 120.500 -0.079 0.000 2.096 205 R HA -0.185 4.152 4.340 -0.005 0.000 0.235 205 R C 2.309 178.501 176.300 -0.180 0.000 1.127 205 R CA 1.442 57.485 56.100 -0.095 0.000 0.968 205 R CB -0.136 30.114 30.300 -0.083 0.000 0.861 205 R HN 0.178 nan 8.270 nan 0.000 0.440 206 Q N 1.002 120.632 119.800 -0.283 0.000 2.046 206 Q HA -0.142 4.194 4.340 -0.005 0.000 0.200 206 Q C 1.903 177.484 176.000 -0.698 0.000 0.975 206 Q CA 1.376 56.831 55.803 -0.579 0.000 0.836 206 Q CB -0.302 28.032 28.738 -0.675 0.000 0.896 206 Q HN 0.242 nan 8.270 nan 0.000 0.428 207 L N -0.053 120.959 121.223 -0.351 0.000 2.042 207 L HA -0.100 4.237 4.340 -0.005 0.000 0.210 207 L C 2.106 179.002 176.870 0.042 0.000 1.076 207 L CA 1.646 56.474 54.840 -0.021 0.000 0.749 207 L CB -0.892 41.222 42.059 0.093 0.000 0.893 207 L HN 0.492 nan 8.230 nan 0.000 0.432 208 L N -0.700 120.515 121.223 -0.013 0.000 2.017 208 L HA -0.222 4.115 4.340 -0.005 0.000 0.208 208 L C 2.507 179.406 176.870 0.048 0.000 1.073 208 L CA 1.997 56.867 54.840 0.050 0.000 0.745 208 L CB -0.909 41.176 42.059 0.045 0.000 0.894 208 L HN 0.427 nan 8.230 nan 0.000 0.432 209 Q N -1.100 118.665 119.800 -0.057 0.000 2.124 209 Q HA -0.217 4.120 4.340 -0.005 0.000 0.202 209 Q C 1.937 177.968 176.000 0.051 0.000 0.977 209 Q CA 1.936 57.707 55.803 -0.052 0.000 0.850 209 Q CB -0.480 28.163 28.738 -0.159 0.000 0.901 209 Q HN 0.606 nan 8.270 nan 0.000 0.429 210 W N -0.131 121.173 121.300 0.008 0.000 2.358 210 W HA -0.100 4.562 4.660 0.003 0.000 0.303 210 W C 1.994 178.512 176.519 -0.002 0.000 1.208 210 W CA 0.920 58.262 57.345 -0.004 0.000 1.274 210 W CB -0.822 28.631 29.460 -0.012 0.000 1.138 210 W HN 0.317 nan 8.180 nan 0.000 0.515 211 M N -0.646 119.098 119.600 0.240 0.000 2.175 211 M HA -0.161 4.316 4.480 -0.005 0.000 0.264 211 M C 1.915 178.268 176.300 0.089 0.000 1.063 211 M CA 1.078 56.466 55.300 0.146 0.000 1.119 211 M CB -0.837 31.849 32.600 0.143 0.000 1.377 211 M HN -0.302 nan 8.290 nan 0.000 0.415 212 V N 0.314 120.270 119.914 0.071 0.000 2.407 212 V HA -0.247 3.870 4.120 -0.005 0.000 0.248 212 V C 1.187 177.275 176.094 -0.010 0.000 1.055 212 V CA 1.654 63.943 62.300 -0.019 0.000 1.049 212 V CB -0.574 31.227 31.823 -0.035 0.000 0.662 212 V HN 0.388 nan 8.190 nan 0.000 0.455 213 D N -0.217 120.214 120.400 0.050 0.000 2.319 213 D HA 0.034 4.671 4.640 -0.005 0.000 0.230 213 D C 0.506 176.834 176.300 0.047 0.000 1.094 213 D CA 0.091 54.123 54.000 0.053 0.000 0.856 213 D CB -0.291 40.569 40.800 0.100 0.000 0.915 213 D HN 0.477 nan 8.370 nan 0.000 0.517 214 D N 0.618 121.042 120.400 0.039 0.000 2.487 214 D HA -0.071 4.566 4.640 -0.005 0.000 0.243 214 D C 1.203 177.514 176.300 0.018 0.000 1.154 214 D CA 0.204 54.221 54.000 0.029 0.000 0.876 214 D CB 0.737 41.551 40.800 0.024 0.000 1.161 214 D HN -0.244 nan 8.370 nan 0.000 0.478 215 R N 3.055 123.569 120.500 0.023 0.000 2.265 215 R HA 0.086 4.423 4.340 -0.005 0.000 0.194 215 R C 1.637 177.952 176.300 0.025 0.000 0.931 215 R CA 0.113 56.227 56.100 0.022 0.000 1.032 215 R CB -0.278 30.039 30.300 0.029 0.000 0.980 215 R HN 0.383 nan 8.270 nan 0.000 0.497 216 V N 0.451 120.382 119.914 0.030 0.000 2.323 216 V HA -0.079 4.037 4.120 -0.005 0.000 0.244 216 V C 2.023 178.123 176.094 0.011 0.000 1.041 216 V CA 2.202 64.519 62.300 0.028 0.000 1.025 216 V CB -0.258 31.586 31.823 0.034 0.000 0.656 216 V HN 0.299 nan 8.190 nan 0.000 0.451 217 A N -1.020 121.804 122.820 0.007 0.000 2.141 217 A HA 0.407 4.724 4.320 -0.005 0.000 0.201 217 A C 2.110 179.690 177.584 -0.008 0.000 1.344 217 A CA 0.914 52.949 52.037 -0.002 0.000 0.971 217 A CB -0.478 18.521 19.000 -0.003 0.000 1.035 217 A HN 0.417 nan 8.150 nan 0.000 0.480 218 G N 1.731 110.526 108.800 -0.007 0.000 2.631 218 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.219 218 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.219 218 G C -0.230 174.655 174.900 -0.025 0.000 1.214 218 G CA 1.780 46.868 45.100 -0.020 0.000 0.785 218 G HN 0.444 nan 8.290 nan 0.000 0.596 219 P HA -0.085 nan 4.420 nan 0.000 0.215 219 P C 2.083 179.372 177.300 -0.019 0.000 1.157 219 P CA 0.803 63.892 63.100 -0.019 0.000 0.874 219 P CB -0.154 31.540 31.700 -0.010 0.000 0.790 220 L N -0.674 120.540 121.223 -0.016 0.000 2.012 220 L HA -0.161 4.176 4.340 -0.005 0.000 0.210 220 L C 2.210 179.065 176.870 -0.024 0.000 1.073 220 L CA 1.832 56.661 54.840 -0.018 0.000 0.748 220 L CB -1.231 40.819 42.059 -0.015 0.000 0.891 220 L HN -0.123 nan 8.230 nan 0.000 0.431 221 I N -0.722 119.832 120.570 -0.026 0.000 2.163 221 I HA -0.323 3.844 4.170 -0.005 0.000 0.243 221 I C 2.652 178.748 176.117 -0.035 0.000 1.085 221 I CA 1.377 62.658 61.300 -0.033 0.000 1.347 221 I CB -0.385 37.599 38.000 -0.027 0.000 1.044 221 I HN 0.273 nan 8.210 nan 0.000 0.408 222 R N 0.622 121.103 120.500 -0.031 0.000 2.096 222 R HA -0.152 4.185 4.340 -0.005 0.000 0.235 222 R C 2.497 178.783 176.300 -0.024 0.000 1.127 222 R CA 1.783 57.867 56.100 -0.027 0.000 0.968 222 R CB -0.539 29.741 30.300 -0.033 0.000 0.861 222 R HN 0.485 nan 8.270 nan 0.000 0.440 223 S N 0.519 116.204 115.700 -0.025 0.000 2.442 223 S HA -0.085 4.382 4.470 -0.005 0.000 0.236 223 S C 1.891 176.473 174.600 -0.029 0.000 1.007 223 S CA 1.247 59.433 58.200 -0.023 0.000 0.965 223 S CB -0.189 62.999 63.200 -0.020 0.000 0.773 223 S HN 0.281 nan 8.310 nan 0.000 0.504 224 V N -2.284 117.606 119.914 -0.040 0.000 3.528 224 V HA 0.510 4.627 4.120 -0.005 0.000 0.294 224 V C 0.417 176.462 176.094 -0.082 0.000 1.404 224 V CA -0.542 61.725 62.300 -0.055 0.000 1.065 224 V CB -0.575 31.213 31.823 -0.058 0.000 0.904 224 V HN 0.360 nan 8.190 nan 0.000 0.435 225 L N 2.048 123.226 121.223 -0.075 0.000 2.371 225 L HA 0.480 4.817 4.340 -0.005 0.000 0.272 225 L C -1.983 174.851 176.870 -0.060 0.000 1.124 225 L CA -1.565 53.207 54.840 -0.113 0.000 0.816 225 L CB 1.138 43.166 42.059 -0.053 0.000 1.129 225 L HN 0.131 nan 8.230 nan 0.000 0.448 226 P HA 0.114 nan 4.420 nan 0.000 0.272 226 P C -0.749 176.670 177.300 0.199 0.000 1.230 226 P CA -0.443 62.683 63.100 0.044 0.000 0.788 226 P CB 0.564 32.290 31.700 0.044 0.000 0.949 227 A N 1.471 124.370 122.820 0.133 0.000 2.520 227 A HA 0.408 4.725 4.320 -0.005 0.000 0.235 227 A C 1.478 179.139 177.584 0.128 0.000 1.065 227 A CA 0.807 52.906 52.037 0.104 0.000 0.764 227 A CB -1.353 17.675 19.000 0.048 0.000 1.002 227 A HN 0.901 nan 8.150 nan 0.000 0.502 228 G N -0.198 108.629 108.800 0.044 0.000 2.175 228 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.244 228 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.244 228 G C -0.196 174.578 174.900 -0.210 0.000 0.982 228 G CA 0.306 45.349 45.100 -0.095 0.000 0.641 228 G HN 0.805 nan 8.290 nan 0.000 0.527 229 W N 0.534 121.790 121.300 -0.072 0.000 2.391 229 W HA 0.713 5.370 4.660 -0.005 0.000 0.311 229 W C 0.310 176.831 176.519 0.003 0.000 1.087 229 W CA -1.374 55.924 57.345 -0.077 0.000 1.209 229 W CB 0.566 29.948 29.460 -0.129 0.000 1.273 229 W HN 0.128 nan 8.180 nan 0.000 0.482 230 F N 5.567 125.548 119.950 0.053 0.000 2.429 230 F HA 0.530 5.053 4.527 -0.008 0.000 0.348 230 F C -0.521 175.328 175.800 0.082 0.000 1.109 230 F CA -0.789 57.233 58.000 0.038 0.000 1.232 230 F CB 0.382 39.377 39.000 -0.009 0.000 1.157 230 F HN 0.174 nan 8.300 nan 0.000 0.564 231 I N 4.846 125.293 120.570 -0.206 0.000 2.644 231 I HA 0.717 4.883 4.170 -0.005 0.000 0.291 231 I C -1.707 174.272 176.117 -0.229 0.000 1.180 231 I CA -0.469 60.815 61.300 -0.027 0.000 1.040 231 I CB 1.636 39.632 38.000 -0.007 0.000 1.255 231 I HN 0.769 nan 8.210 nan 0.000 0.422 232 A N 4.948 127.802 122.820 0.056 0.000 2.486 232 A HA 0.895 5.212 4.320 -0.005 0.000 0.300 232 A C -1.581 176.064 177.584 0.100 0.000 1.048 232 A CA -0.059 52.018 52.037 0.068 0.000 0.696 232 A CB 1.336 20.484 19.000 0.246 0.000 1.278 232 A HN 0.908 nan 8.150 nan 0.000 0.405 233 D N -0.149 120.291 120.400 0.066 0.000 2.725 233 D HA 0.619 5.256 4.640 -0.005 0.000 0.292 233 D C -1.120 175.205 176.300 0.043 0.000 1.288 233 D CA -0.591 53.441 54.000 0.055 0.000 0.784 233 D CB 0.930 41.749 40.800 0.033 0.000 1.308 233 D HN 0.433 nan 8.370 nan 0.000 0.429 234 K N 0.096 120.514 120.400 0.030 0.000 2.581 234 K HA 0.591 4.908 4.320 -0.005 0.000 0.249 234 K C -1.394 175.216 176.600 0.016 0.000 0.966 234 K CA -0.256 56.045 56.287 0.023 0.000 0.811 234 K CB 1.764 34.278 32.500 0.023 0.000 1.223 234 K HN 0.706 nan 8.250 nan 0.000 0.438 235 T N -0.204 114.361 114.554 0.018 0.000 2.949 235 T HA 0.934 5.281 4.350 -0.005 0.000 0.287 235 T C 0.167 174.897 174.700 0.051 0.000 1.034 235 T CA -0.676 61.436 62.100 0.019 0.000 1.018 235 T CB 1.794 70.667 68.868 0.008 0.000 1.135 235 T HN 0.604 nan 8.240 nan 0.000 0.532 236 G N -1.002 107.840 108.800 0.070 0.000 2.692 236 G HA2 0.770 4.727 3.960 -0.005 0.000 0.291 236 G HA3 0.770 4.727 3.960 -0.005 0.000 0.291 236 G C -1.662 173.295 174.900 0.096 0.000 1.423 236 G CA -0.575 44.587 45.100 0.104 0.000 0.843 236 G HN 1.166 nan 8.290 nan 0.000 0.486 237 A N -0.930 121.942 122.820 0.087 0.000 2.572 237 A HA 1.019 5.335 4.320 -0.005 0.000 0.295 237 A C -0.055 177.571 177.584 0.071 0.000 1.072 237 A CA 0.050 52.129 52.037 0.071 0.000 0.691 237 A CB 1.863 20.883 19.000 0.034 0.000 1.291 237 A HN 2.173 nan 8.150 nan 0.000 0.404 241 R N 0.220 120.736 120.500 0.026 0.000 3.516 241 R HA -0.258 4.079 4.340 -0.005 0.000 0.271 241 R C 0.866 177.191 176.300 0.041 0.000 1.098 241 R CA 1.210 57.327 56.100 0.028 0.000 0.732 241 R CB -1.908 28.404 30.300 0.021 0.000 1.152 241 R HN 1.014 nan 8.270 nan 0.000 0.455 242 G N -1.830 106.997 108.800 0.044 0.000 2.179 242 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.260 242 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.260 242 G C 0.361 175.309 174.900 0.080 0.000 0.977 242 G CA 0.278 45.412 45.100 0.056 0.000 0.641 242 G HN 0.972 nan 8.290 nan 0.000 0.533 243 A N -0.373 122.498 122.820 0.086 0.000 2.567 243 A HA 0.594 4.911 4.320 -0.005 0.000 0.240 243 A C 0.664 178.322 177.584 0.124 0.000 1.053 243 A CA 1.731 53.840 52.037 0.121 0.000 0.755 243 A CB 0.241 19.304 19.000 0.104 0.000 0.978 243 A HN 1.378 nan 8.150 nan 0.000 0.507 244 R N 0.588 121.186 120.500 0.163 0.000 2.680 244 R HA 0.674 5.011 4.340 -0.005 0.000 0.269 244 R C -0.469 175.936 176.300 0.175 0.000 1.026 244 R CA 0.473 56.652 56.100 0.133 0.000 0.889 244 R CB 1.809 32.160 30.300 0.084 0.000 1.241 244 R HN 1.579 nan 8.270 nan 0.000 0.463 245 G N 1.930 110.799 108.800 0.115 0.000 2.601 245 G HA2 0.571 4.528 3.960 -0.005 0.000 0.291 245 G HA3 0.571 4.528 3.960 -0.005 0.000 0.291 245 G C -1.894 172.946 174.900 -0.100 0.000 1.456 245 G CA -0.457 44.648 45.100 0.007 0.000 0.804 245 G HN 0.661 nan 8.290 nan 0.000 0.499 246 I N 0.280 120.681 120.570 -0.282 0.000 2.722 246 I HA 0.607 4.774 4.170 -0.005 0.000 0.292 246 I C -1.156 174.814 176.117 -0.244 0.000 1.267 246 I CA -1.148 60.044 61.300 -0.181 0.000 1.036 246 I CB 2.197 40.136 38.000 -0.101 0.000 1.281 246 I HN 0.680 nan 8.210 nan 0.000 0.423 247 V N 4.294 124.134 119.914 -0.124 0.000 2.409 247 V HA 1.035 5.152 4.120 -0.005 0.000 0.291 247 V C -0.377 175.717 176.094 -0.000 0.000 1.020 247 V CA 0.011 62.267 62.300 -0.073 0.000 0.848 247 V CB 0.813 32.631 31.823 -0.009 0.000 0.990 247 V HN 0.941 nan 8.190 nan 0.000 0.430 248 A N 5.060 127.896 122.820 0.026 0.000 2.593 248 A HA 0.935 5.252 4.320 -0.005 0.000 0.290 248 A C -1.282 176.379 177.584 0.128 0.000 1.126 248 A CA -0.909 51.176 52.037 0.081 0.000 0.695 248 A CB 1.926 20.970 19.000 0.073 0.000 1.290 248 A HN 0.975 nan 8.150 nan 0.000 0.414 249 L N 0.900 122.242 121.223 0.198 0.000 2.341 249 L HA 0.733 5.069 4.340 -0.005 0.000 0.278 249 L C -1.094 175.977 176.870 0.335 0.000 1.005 249 L CA -0.696 54.282 54.840 0.231 0.000 0.818 249 L CB 1.598 43.809 42.059 0.254 0.000 1.259 249 L HN 0.692 nan 8.230 nan 0.000 0.418 250 L N 2.353 123.759 121.223 0.305 0.000 2.424 250 L HA 1.007 5.344 4.340 -0.005 0.000 0.258 250 L C -0.613 176.449 176.870 0.321 0.000 0.995 250 L CA 0.073 55.135 54.840 0.371 0.000 0.821 250 L CB 2.453 44.733 42.059 0.369 0.000 1.383 250 L HN 0.602 nan 8.230 nan 0.000 0.410 251 G N 2.837 111.742 108.800 0.174 0.000 2.429 251 G HA2 0.444 4.401 3.960 -0.005 0.000 0.300 251 G HA3 0.444 4.401 3.960 -0.005 0.000 0.300 251 G C -3.446 171.067 174.900 -0.646 0.000 1.598 251 G CA -0.559 44.414 45.100 -0.213 0.000 0.863 251 G HN 0.493 nan 8.290 nan 0.000 0.614 255 N N 0.997 119.601 118.700 -0.159 0.000 2.725 255 N HA -0.199 4.538 4.740 -0.005 0.000 0.249 255 N C -0.231 175.328 175.510 0.081 0.000 1.103 255 N CA 1.236 54.303 53.050 0.027 0.000 0.707 255 N CB -0.500 38.005 38.487 0.030 0.000 1.043 255 N HN 0.574 nan 8.380 nan 0.000 0.553 256 K N 0.088 120.433 120.400 -0.093 0.000 2.316 256 K HA 0.592 4.909 4.320 -0.005 0.000 0.251 256 K C -0.264 175.993 176.600 -0.571 0.000 0.934 256 K CA -0.448 55.675 56.287 -0.272 0.000 0.802 256 K CB 1.225 33.613 32.500 -0.187 0.000 1.171 256 K HN 0.027 nan 8.250 nan 0.000 0.426 257 A N 3.775 125.972 122.820 -1.038 0.000 3.026 257 A HA 0.043 4.360 4.320 -0.005 0.000 0.272 257 A C 0.916 178.307 177.584 -0.321 0.000 1.782 257 A CA -0.007 51.435 52.037 -0.992 0.000 1.451 257 A CB -0.548 17.811 19.000 -1.069 0.000 1.081 257 A HN 1.029 nan 8.150 nan 0.000 0.611 258 E N 1.145 121.273 120.200 -0.119 0.000 2.072 258 E HA -0.076 4.271 4.350 -0.005 0.000 0.191 258 E C 0.517 177.185 176.600 0.113 0.000 0.985 258 E CA 0.833 57.265 56.400 0.054 0.000 0.801 258 E CB 0.154 29.991 29.700 0.230 0.000 0.750 258 E HN 0.729 nan 8.360 nan 0.000 0.452 259 R N -0.093 120.534 120.500 0.210 0.000 2.795 259 R HA 0.482 4.819 4.340 -0.005 0.000 0.275 259 R C -0.819 175.567 176.300 0.144 0.000 0.981 259 R CA -0.749 55.447 56.100 0.160 0.000 0.917 259 R CB 1.909 32.303 30.300 0.157 0.000 1.202 259 R HN -0.007 nan 8.270 nan 0.000 0.469 260 I N 2.093 122.714 120.570 0.085 0.000 2.365 260 I HA 0.276 4.443 4.170 -0.005 0.000 0.291 260 I C -0.479 175.680 176.117 0.070 0.000 1.004 260 I CA -0.723 60.624 61.300 0.077 0.000 1.311 260 I CB 1.599 39.630 38.000 0.051 0.000 1.401 260 I HN 0.157 nan 8.210 nan 0.000 0.491 261 V N 7.339 127.296 119.914 0.073 0.000 2.483 261 V HA 0.398 4.515 4.120 -0.005 0.000 0.297 261 V C -0.290 175.795 176.094 -0.014 0.000 1.027 261 V CA -0.648 61.678 62.300 0.043 0.000 0.855 261 V CB 2.053 33.925 31.823 0.082 0.000 0.995 261 V HN 0.377 nan 8.190 nan 0.000 0.424 262 V N 6.560 126.442 119.914 -0.054 0.000 2.444 262 V HA 0.585 4.702 4.120 -0.005 0.000 0.294 262 V C -0.427 175.534 176.094 -0.221 0.000 1.022 262 V CA -0.335 61.869 62.300 -0.160 0.000 0.850 262 V CB 1.831 33.596 31.823 -0.097 0.000 0.992 262 V HN 0.722 nan 8.190 nan 0.000 0.426 263 I N 5.245 125.596 120.570 -0.365 0.000 2.499 263 I HA 0.525 4.692 4.170 -0.005 0.000 0.288 263 I C -1.434 174.397 176.117 -0.476 0.000 1.048 263 I CA -0.582 60.533 61.300 -0.308 0.000 1.062 263 I CB 2.106 40.008 38.000 -0.163 0.000 1.238 263 I HN 0.453 nan 8.210 nan 0.000 0.426 264 Y N 5.879 126.014 120.300 -0.275 0.000 2.462 264 Y HA 0.696 5.242 4.550 -0.006 0.000 0.346 264 Y C -0.454 175.309 175.900 -0.228 0.000 0.976 264 Y CA -0.775 57.152 58.100 -0.289 0.000 1.044 264 Y CB 2.082 40.242 38.460 -0.500 0.000 1.230 264 Y HN 0.270 nan 8.280 nan 0.000 0.455 265 L N 3.933 125.289 121.223 0.222 0.000 2.370 265 L HA 0.813 5.149 4.340 -0.005 0.000 0.266 265 L C -0.718 176.363 176.870 0.352 0.000 1.002 265 L CA -1.076 53.922 54.840 0.263 0.000 0.818 265 L CB 2.659 44.812 42.059 0.158 0.000 1.325 265 L HN 0.705 nan 8.230 nan 0.000 0.418 266 R N 0.023 120.726 120.500 0.337 0.000 2.710 266 R HA 0.399 4.736 4.340 -0.005 0.000 0.270 266 R C -1.502 174.873 176.300 0.124 0.000 1.021 266 R CA -0.828 55.398 56.100 0.211 0.000 0.889 266 R CB 1.526 31.926 30.300 0.165 0.000 1.243 266 R HN 0.599 nan 8.270 nan 0.000 0.464 267 D N 0.485 120.928 120.400 0.071 0.000 2.737 267 D HA -0.166 4.471 4.640 -0.005 0.000 0.238 267 D C -1.009 175.324 176.300 0.055 0.000 1.157 267 D CA 1.976 56.003 54.000 0.045 0.000 0.694 267 D CB -0.602 40.210 40.800 0.020 0.000 1.021 267 D HN 0.644 nan 8.370 nan 0.000 0.420 268 T N -0.722 113.868 114.554 0.060 0.000 2.886 268 T HA 0.499 4.846 4.350 -0.005 0.000 0.292 268 T C -2.159 172.566 174.700 0.042 0.000 1.012 268 T CA -1.618 60.515 62.100 0.055 0.000 0.982 268 T CB 2.410 71.318 68.868 0.067 0.000 1.018 268 T HN -0.217 nan 8.240 nan 0.000 0.451 269 P HA 0.294 nan 4.420 nan 0.000 0.255 269 P C 0.349 177.663 177.300 0.024 0.000 1.248 269 P CA -0.181 62.934 63.100 0.025 0.000 0.807 269 P CB -0.092 31.621 31.700 0.021 0.000 1.150 270 A N 1.243 124.079 122.820 0.027 0.000 2.466 270 A HA 0.339 4.656 4.320 -0.005 0.000 0.238 270 A C 0.935 178.531 177.584 0.020 0.000 1.074 270 A CA -0.009 52.041 52.037 0.023 0.000 0.774 270 A CB -0.171 18.845 19.000 0.025 0.000 1.015 270 A HN 0.340 nan 8.150 nan 0.000 0.498 271 S N 1.840 117.548 115.700 0.014 0.000 2.576 271 S HA 0.149 4.616 4.470 -0.005 0.000 0.272 271 S C 1.079 175.686 174.600 0.011 0.000 1.352 271 S CA 0.432 58.639 58.200 0.011 0.000 1.021 271 S CB 0.229 63.432 63.200 0.006 0.000 0.887 271 S HN 0.875 nan 8.310 nan 0.000 0.542 272 M N 2.571 122.176 119.600 0.008 0.000 2.080 272 M HA -0.025 4.452 4.480 -0.005 0.000 0.260 272 M C 2.141 178.443 176.300 0.003 0.000 1.068 272 M CA 2.267 57.571 55.300 0.007 0.000 1.109 272 M CB -1.665 30.935 32.600 0.000 0.000 1.342 272 M HN 0.951 nan 8.290 nan 0.000 0.405 273 A N -0.385 122.435 122.820 0.000 0.000 1.873 273 A HA -0.258 4.059 4.320 -0.005 0.000 0.218 273 A C 2.083 179.666 177.584 -0.002 0.000 1.193 273 A CA 2.322 54.357 52.037 -0.003 0.000 0.629 273 A CB -1.068 17.930 19.000 -0.003 0.000 0.826 273 A HN 0.695 nan 8.150 nan 0.000 0.447 274 E N -0.979 119.222 120.200 0.002 0.000 2.150 274 E HA -0.159 4.187 4.350 -0.005 0.000 0.193 274 E C 2.312 178.916 176.600 0.005 0.000 0.985 274 E CA 1.076 57.478 56.400 0.003 0.000 0.814 274 E CB -0.087 29.616 29.700 0.006 0.000 0.752 274 E HN 0.547 nan 8.360 nan 0.000 0.466 275 R N 0.529 121.036 120.500 0.011 0.000 2.092 275 R HA -0.044 4.293 4.340 -0.005 0.000 0.231 275 R C 1.994 178.298 176.300 0.006 0.000 1.119 275 R CA 1.096 57.206 56.100 0.017 0.000 0.970 275 R CB -0.055 30.262 30.300 0.028 0.000 0.864 275 R HN 0.087 nan 8.270 nan 0.000 0.440 276 N N 0.728 119.429 118.700 0.001 0.000 2.120 276 N HA -0.165 4.572 4.740 -0.005 0.000 0.188 276 N C 1.649 177.150 175.510 -0.015 0.000 1.024 276 N CA 1.296 54.341 53.050 -0.008 0.000 0.852 276 N CB -0.149 38.332 38.487 -0.010 0.000 1.003 276 N HN 0.315 nan 8.380 nan 0.000 0.424 277 Q N 0.269 120.061 119.800 -0.013 0.000 2.084 277 Q HA -0.081 4.256 4.340 -0.005 0.000 0.202 277 Q C 1.900 177.888 176.000 -0.020 0.000 0.978 277 Q CA 1.026 56.818 55.803 -0.018 0.000 0.844 277 Q CB 0.025 28.755 28.738 -0.014 0.000 0.898 277 Q HN 0.355 nan 8.270 nan 0.000 0.426 278 Q N 0.189 119.980 119.800 -0.014 0.000 2.079 278 Q HA -0.099 4.238 4.340 -0.005 0.000 0.200 278 Q C 2.126 178.112 176.000 -0.024 0.000 0.974 278 Q CA 1.104 56.897 55.803 -0.017 0.000 0.840 278 Q CB -0.094 28.641 28.738 -0.006 0.000 0.898 278 Q HN 0.486 nan 8.270 nan 0.000 0.430 279 I N 0.603 121.160 120.570 -0.022 0.000 2.252 279 I HA -0.237 3.929 4.170 -0.005 0.000 0.245 279 I C 2.315 178.409 176.117 -0.038 0.000 1.102 279 I CA 0.978 62.260 61.300 -0.030 0.000 1.385 279 I CB -0.407 37.575 38.000 -0.030 0.000 1.064 279 I HN 0.055 nan 8.210 nan 0.000 0.414 280 A N 0.892 123.689 122.820 -0.039 0.000 1.972 280 A HA -0.133 4.184 4.320 -0.005 0.000 0.219 280 A C 2.404 179.954 177.584 -0.057 0.000 1.169 280 A CA 1.867 53.873 52.037 -0.051 0.000 0.635 280 A CB -1.320 17.651 19.000 -0.048 0.000 0.810 280 A HN 0.477 nan 8.150 nan 0.000 0.446 281 G N -0.113 108.660 108.800 -0.046 0.000 2.408 281 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.217 281 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.217 281 G C 1.510 176.385 174.900 -0.043 0.000 1.150 281 G CA 1.028 46.101 45.100 -0.045 0.000 0.776 281 G HN 0.479 nan 8.290 nan 0.000 0.542 282 I N 1.212 121.757 120.570 -0.042 0.000 2.252 282 I HA -0.083 4.084 4.170 -0.005 0.000 0.245 282 I C 3.081 179.182 176.117 -0.027 0.000 1.102 282 I CA 0.966 62.244 61.300 -0.037 0.000 1.385 282 I CB -0.439 37.535 38.000 -0.043 0.000 1.064 282 I HN 0.251 nan 8.210 nan 0.000 0.414 283 G N 0.598 109.373 108.800 -0.041 0.000 2.440 283 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.218 283 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.218 283 G C 1.864 176.702 174.900 -0.105 0.000 1.154 283 G CA 0.878 45.945 45.100 -0.056 0.000 0.767 283 G HN 0.494 nan 8.290 nan 0.000 0.552 284 A N 1.189 123.942 122.820 -0.111 0.000 1.908 284 A HA 0.222 4.538 4.320 -0.005 0.000 0.218 284 A C 2.823 180.343 177.584 -0.107 0.000 1.181 284 A CA 2.359 54.312 52.037 -0.141 0.000 0.627 284 A CB -0.808 18.129 19.000 -0.105 0.000 0.818 284 A HN 0.845 nan 8.150 nan 0.000 0.445 285 A N -0.391 122.413 122.820 -0.026 0.000 1.933 285 A HA -0.007 4.309 4.320 -0.005 0.000 0.218 285 A C 2.168 179.820 177.584 0.114 0.000 1.175 285 A CA 1.433 53.519 52.037 0.082 0.000 0.628 285 A CB -0.536 18.523 19.000 0.099 0.000 0.814 285 A HN 0.483 nan 8.150 nan 0.000 0.444 286 L N -0.653 120.620 121.223 0.083 0.000 2.027 286 L HA -0.168 4.169 4.340 -0.005 0.000 0.206 286 L C 2.495 179.536 176.870 0.286 0.000 1.074 286 L CA 1.359 56.319 54.840 0.199 0.000 0.745 286 L CB -0.569 41.635 42.059 0.241 0.000 0.898 286 L HN 0.360 nan 8.230 nan 0.000 0.433 287 I N -0.167 120.391 120.570 -0.021 0.000 2.208 287 I HA -0.294 3.873 4.170 -0.005 0.000 0.245 287 I C 2.312 178.385 176.117 -0.074 0.000 1.097 287 I CA 1.488 62.607 61.300 -0.301 0.000 1.363 287 I CB -0.316 37.219 38.000 -0.775 0.000 1.051 287 I HN 0.317 nan 8.210 nan 0.000 0.413 288 E N -0.390 119.669 120.200 -0.236 0.000 2.358 288 E HA -0.091 4.256 4.350 -0.005 0.000 0.195 288 E C 0.208 176.470 176.600 -0.564 0.000 1.010 288 E CA 0.656 56.788 56.400 -0.446 0.000 0.856 288 E CB 0.137 29.405 29.700 -0.719 0.000 0.795 288 E HN 0.594 nan 8.360 nan 0.000 0.504 289 H N -1.367 117.802 119.070 0.165 0.000 2.535 289 H HA 0.027 4.580 4.556 -0.005 0.000 0.232 289 H C 0.116 175.569 175.328 0.208 0.000 1.405 289 H CA -0.419 55.718 56.048 0.148 0.000 1.224 289 H CB -0.557 29.246 29.762 0.069 0.000 1.763 289 H HN 0.295 nan 8.280 nan 0.000 0.529 290 W N 1.647 123.036 121.300 0.148 0.000 2.436 290 W HA -0.032 4.624 4.660 -0.006 0.000 0.284 290 W C -0.049 176.544 176.519 0.122 0.000 1.225 290 W CA 0.813 58.262 57.345 0.174 0.000 1.271 290 W CB 0.556 30.189 29.460 0.289 0.000 1.114 290 W HN 0.225 nan 8.180 nan 0.000 0.559 291 Q N 2.252 122.176 119.800 0.206 0.000 2.664 291 Q HA 0.193 4.529 4.340 -0.005 0.000 0.223 291 Q C -0.476 175.530 176.000 0.011 0.000 1.298 291 Q CA 0.632 56.484 55.803 0.082 0.000 0.965 291 Q CB 0.482 29.299 28.738 0.130 0.000 1.510 291 Q HN 0.273 nan 8.270 nan 0.000 0.567 292 R N 0.000 120.453 120.500 -0.078 0.000 2.786 292 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 292 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 292 R CB 0.000 30.254 30.300 -0.077 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535