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 2v4d_1_I DATA FIRST_RESID 13 DATA SEQUENCE PEVGIVTLEA QTVTLNTELP GRTNAFRIAE VRPQVNGIIL KRLFKEGSDV DATA SEQUENCE KAGQQLYQID PATYEADYQS AQANLASTQE QAQRYKLLVA DQAVSKQQYA DATA SEQUENCE DANAAYLQSK AAVEQARINL RYTKVLSPIS GRIGRSAVTE GALVTNGQAN DATA SEQUENCE AMATVQQLDP IYVDVTQPST ALLRLRRELA SGQLERAGDN AAKVSLKLED DATA SEQUENCE GSQYPLEGRL EFSEVSVDEG TGSVTIRAVF PNPNNELLPG MFVHAQLQEG DATA SEQUENCE VKQKAILAPQ QGVTRDLKGQ ATALVVNAQN KVELRVIKAD RVIGDKWLVT DATA SEQUENCE EGLNAGDKII TEGLQFVQPG VEVKTVP 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.300 177.300 0.000 0.000 1.155 13 P CA 0.000 63.100 63.100 0.000 0.000 0.800 13 P CB 0.000 31.700 31.700 0.000 0.000 0.726 14 E N 0.004 120.204 120.200 0.000 0.000 2.367 14 E HA 0.885 5.235 4.350 0.000 0.000 0.273 14 E C -1.050 175.550 176.600 0.000 0.000 0.903 14 E CA -0.181 56.219 56.400 0.000 0.000 0.764 14 E CB 2.232 31.933 29.700 0.000 0.000 1.252 14 E HN 1.027 nan 8.360 nan 0.000 0.446 15 V N -0.937 118.978 119.914 0.000 0.000 3.167 15 V HA 0.943 5.063 4.120 0.000 0.000 0.310 15 V C 0.537 176.631 176.094 0.001 0.000 1.207 15 V CA -0.427 61.873 62.300 0.001 0.000 1.059 15 V CB 2.434 34.258 31.823 0.001 0.000 1.079 15 V HN 1.218 nan 8.190 nan 0.000 0.446 16 G N 0.433 109.234 108.800 0.001 0.000 3.005 16 G HA2 0.738 4.698 3.960 0.000 0.000 0.342 16 G HA3 0.738 4.698 3.960 0.000 0.000 0.342 16 G C -0.333 174.567 174.900 0.001 0.000 1.101 16 G CA 0.540 45.640 45.100 0.001 0.000 1.225 16 G HN 1.907 nan 8.290 nan 0.000 0.462 17 I N 0.210 120.780 120.570 0.001 0.000 2.662 17 I HA 0.852 5.022 4.170 0.000 0.000 0.291 17 I C 0.372 176.490 176.117 0.001 0.000 1.046 17 I CA -0.963 60.338 61.300 0.001 0.000 1.361 17 I CB 0.878 38.879 38.000 0.001 0.000 1.429 17 I HN 0.876 nan 8.210 nan 0.000 0.558 18 V N 3.189 123.104 119.914 0.001 0.000 2.531 18 V HA 0.836 4.956 4.120 0.000 0.000 0.301 18 V C 0.608 176.703 176.094 0.001 0.000 1.034 18 V CA -0.368 61.933 62.300 0.001 0.000 0.865 18 V CB 1.129 32.953 31.823 0.001 0.000 0.995 18 V HN 1.756 nan 8.190 nan 0.000 0.424 19 T N 3.331 117.886 114.554 0.001 0.000 2.751 19 T HA 0.709 5.059 4.350 0.000 0.000 0.290 19 T C 0.115 174.816 174.700 0.001 0.000 0.919 19 T CA 0.571 62.672 62.100 0.001 0.000 1.136 19 T CB -0.424 68.445 68.868 0.001 0.000 0.875 19 T HN 2.308 nan 8.240 nan 0.000 0.532 20 L N 1.867 123.091 121.223 0.001 0.000 2.360 20 L HA 0.845 5.185 4.340 0.000 0.000 0.276 20 L C 0.422 177.293 176.870 0.002 0.000 1.121 20 L CA -0.312 54.529 54.840 0.002 0.000 0.845 20 L CB -0.785 41.275 42.059 0.002 0.000 1.143 20 L HN 1.246 nan 8.230 nan 0.000 0.452 21 E N 2.625 122.826 120.200 0.002 0.000 2.340 21 E HA 0.801 5.151 4.350 0.000 0.000 0.273 21 E C 0.000 176.602 176.600 0.002 0.000 0.891 21 E CA -0.510 55.891 56.400 0.002 0.000 0.757 21 E CB 1.521 31.223 29.700 0.002 0.000 1.231 21 E HN 2.523 nan 8.360 nan 0.000 0.439 22 A N 0.903 123.725 122.820 0.002 0.000 2.522 22 A HA 0.582 4.902 4.320 0.000 0.000 0.256 22 A C 0.577 178.163 177.584 0.003 0.000 1.086 22 A CA 0.874 52.913 52.037 0.003 0.000 0.763 22 A CB -0.642 18.359 19.000 0.003 0.000 1.024 22 A HN 1.518 nan 8.150 nan 0.000 0.502 23 Q N 0.765 120.568 119.800 0.004 0.000 2.351 23 Q HA 0.746 5.086 4.340 0.000 0.000 0.273 23 Q C -0.026 175.976 176.000 0.005 0.000 1.077 23 Q CA -0.198 55.607 55.803 0.004 0.000 0.843 23 Q CB 1.107 29.847 28.738 0.004 0.000 1.367 23 Q HN 1.856 nan 8.270 nan 0.000 0.449 24 T N 0.337 114.894 114.554 0.005 0.000 2.832 24 T HA 0.683 5.033 4.350 0.000 0.000 0.313 24 T C 0.018 174.722 174.700 0.007 0.000 1.035 24 T CA 0.255 62.358 62.100 0.006 0.000 0.950 24 T CB -0.593 68.278 68.868 0.006 0.000 0.984 24 T HN 1.780 nan 8.240 nan 0.000 0.486 25 V N 1.768 121.687 119.914 0.008 0.000 2.769 25 V HA 1.039 5.159 4.120 0.000 0.000 0.312 25 V C 0.533 176.633 176.094 0.011 0.000 1.058 25 V CA -0.633 61.672 62.300 0.009 0.000 0.952 25 V CB 1.341 33.170 31.823 0.009 0.000 1.019 25 V HN 1.116 nan 8.190 nan 0.000 0.445 26 T N 2.038 116.600 114.554 0.013 0.000 2.837 26 T HA 0.817 5.167 4.350 0.000 0.000 0.285 26 T C -0.221 174.490 174.700 0.018 0.000 0.984 26 T CA 0.189 62.298 62.100 0.016 0.000 1.049 26 T CB 0.655 69.533 68.868 0.017 0.000 0.947 26 T HN 2.317 nan 8.240 nan 0.000 0.472 27 L N 1.687 122.923 121.223 0.021 0.000 2.270 27 L HA 0.813 5.153 4.340 0.000 0.000 0.286 27 L C 0.316 177.206 176.870 0.032 0.000 1.059 27 L CA -0.454 54.400 54.840 0.024 0.000 0.839 27 L CB -0.982 41.091 42.059 0.023 0.000 1.221 27 L HN 1.262 nan 8.230 nan 0.000 0.431 28 N N 1.218 119.938 118.700 0.033 0.000 2.249 28 N HA 0.817 5.557 4.740 0.000 0.000 0.296 28 N C -0.126 175.411 175.510 0.046 0.000 1.051 28 N CA 0.095 53.170 53.050 0.042 0.000 0.815 28 N CB 1.665 40.175 38.487 0.038 0.000 1.487 28 N HN 0.685 nan 8.380 nan 0.000 0.475 29 T N 1.058 115.648 114.554 0.060 0.000 2.863 29 T HA 0.508 4.858 4.350 0.000 0.000 0.285 29 T C -1.143 173.606 174.700 0.081 0.000 1.009 29 T CA -0.529 61.610 62.100 0.066 0.000 0.989 29 T CB 1.248 70.159 68.868 0.072 0.000 1.004 29 T HN 0.553 nan 8.240 nan 0.000 0.455 30 E N 2.851 123.102 120.200 0.085 0.000 2.113 30 E HA 0.345 4.695 4.350 0.000 0.000 0.273 30 E C -0.752 175.934 176.600 0.145 0.000 0.924 30 E CA -0.441 56.030 56.400 0.119 0.000 0.764 30 E CB 1.647 31.408 29.700 0.101 0.000 1.104 30 E HN 0.500 nan 8.360 nan 0.000 0.406 31 L N 5.590 126.900 121.223 0.145 0.000 2.277 31 L HA 0.335 4.675 4.340 0.000 0.000 0.284 31 L C -2.064 174.848 176.870 0.071 0.000 1.028 31 L CA -1.988 52.914 54.840 0.104 0.000 0.835 31 L CB 1.098 43.205 42.059 0.079 0.000 1.215 31 L HN 0.110 nan 8.230 nan 0.000 0.425 32 P HA 0.302 nan 4.420 nan 0.000 0.271 32 P C -0.145 177.080 177.300 -0.125 0.000 1.218 32 P CA 0.137 63.093 63.100 -0.240 0.000 0.780 32 P CB 1.850 33.404 31.700 -0.242 0.000 0.901 33 G N 1.262 109.981 108.800 -0.134 0.000 2.506 33 G HA2 0.505 4.465 3.960 0.000 0.000 0.292 33 G HA3 0.505 4.465 3.960 0.000 0.000 0.292 33 G C -1.674 173.252 174.900 0.044 0.000 1.425 33 G CA -0.840 44.250 45.100 -0.017 0.000 0.788 33 G HN 0.416 nan 8.290 nan 0.000 0.490 34 R N -0.384 120.162 120.500 0.076 0.000 2.711 34 R HA 0.688 5.028 4.340 0.000 0.000 0.284 34 R C 0.189 176.520 176.300 0.052 0.000 0.968 34 R CA -0.518 55.632 56.100 0.084 0.000 0.924 34 R CB 1.776 32.145 30.300 0.114 0.000 1.162 34 R HN 0.727 nan 8.270 nan 0.000 0.465 35 T N 0.335 114.897 114.554 0.015 0.000 2.910 35 T HA 0.425 4.775 4.350 0.000 0.000 0.293 35 T C -0.047 174.681 174.700 0.046 0.000 1.015 35 T CA -0.765 61.355 62.100 0.033 0.000 1.094 35 T CB 0.671 69.528 68.868 -0.018 0.000 0.968 35 T HN 0.358 nan 8.240 nan 0.000 0.521 36 N N -0.310 118.450 118.700 0.101 0.000 2.484 36 N HA 0.499 5.239 4.740 0.000 0.000 0.269 36 N C -0.825 174.773 175.510 0.146 0.000 1.237 36 N CA -0.638 52.477 53.050 0.109 0.000 0.838 36 N CB 2.201 40.758 38.487 0.117 0.000 1.593 36 N HN 0.964 nan 8.380 nan 0.000 0.485 37 A N 0.834 123.719 122.820 0.109 0.000 2.531 37 A HA 0.033 4.353 4.320 0.000 0.000 0.236 37 A C 0.919 178.613 177.584 0.183 0.000 1.062 37 A CA 0.134 52.239 52.037 0.112 0.000 0.760 37 A CB -0.290 18.754 19.000 0.073 0.000 0.995 37 A HN 0.695 nan 8.150 nan 0.000 0.501 38 F N 1.428 121.333 119.950 -0.074 0.000 2.293 38 F HA 0.088 4.615 4.527 0.000 0.000 0.300 38 F C 1.186 176.987 175.800 0.001 0.000 1.086 38 F CA 1.750 59.623 58.000 -0.212 0.000 1.375 38 F CB 0.049 38.846 39.000 -0.339 0.000 1.045 38 F HN 0.659 nan 8.300 nan 0.000 0.516 39 R N 0.093 120.634 120.500 0.068 0.000 2.644 39 R HA 0.442 4.782 4.340 0.000 0.000 0.257 39 R C -2.028 174.288 176.300 0.026 0.000 1.082 39 R CA -0.522 55.576 56.100 -0.004 0.000 0.927 39 R CB 1.151 31.442 30.300 -0.016 0.000 1.258 39 R HN 0.029 nan 8.270 nan 0.000 0.459 40 I N 2.445 123.019 120.570 0.007 0.000 2.608 40 I HA 0.708 4.878 4.170 0.000 0.000 0.295 40 I C -0.570 175.546 176.117 -0.002 0.000 1.049 40 I CA -0.877 60.427 61.300 0.007 0.000 1.063 40 I CB 2.197 40.203 38.000 0.009 0.000 1.248 40 I HN 0.750 nan 8.210 nan 0.000 0.424 41 A N 4.711 127.529 122.820 -0.004 0.000 2.498 41 A HA 0.768 5.088 4.320 0.000 0.000 0.298 41 A C -1.174 176.405 177.584 -0.009 0.000 1.075 41 A CA -0.585 51.447 52.037 -0.008 0.000 0.714 41 A CB 1.834 20.828 19.000 -0.011 0.000 1.299 41 A HN 0.723 nan 8.150 nan 0.000 0.407 42 E N -0.002 120.194 120.200 -0.007 0.000 2.207 42 E HA 0.564 4.914 4.350 0.000 0.000 0.270 42 E C -1.236 175.363 176.600 -0.001 0.000 0.927 42 E CA -0.806 55.592 56.400 -0.003 0.000 0.799 42 E CB 2.271 31.969 29.700 -0.003 0.000 1.172 42 E HN 0.407 nan 8.360 nan 0.000 0.404 43 V N 2.966 122.885 119.914 0.008 0.000 2.398 43 V HA 0.538 4.658 4.120 0.000 0.000 0.286 43 V C -0.107 175.989 176.094 0.004 0.000 1.026 43 V CA -0.627 61.687 62.300 0.024 0.000 0.868 43 V CB 1.035 32.901 31.823 0.072 0.000 0.982 43 V HN 0.616 nan 8.190 nan 0.000 0.443 44 R N 4.404 124.896 120.500 -0.012 0.000 2.740 44 R HA 0.589 4.929 4.340 0.000 0.000 0.273 44 R C -2.893 173.370 176.300 -0.062 0.000 0.998 44 R CA -1.563 54.509 56.100 -0.047 0.000 0.900 44 R CB 2.837 33.111 30.300 -0.044 0.000 1.223 44 R HN 0.514 nan 8.270 nan 0.000 0.466 45 P HA 0.168 nan 4.420 nan 0.000 0.281 45 P C -0.954 176.257 177.300 -0.149 0.000 1.249 45 P CA -0.333 62.707 63.100 -0.100 0.000 0.810 45 P CB 1.183 32.822 31.700 -0.101 0.000 1.008 46 Q N -0.049 119.614 119.800 -0.227 0.000 2.093 46 Q HA 0.284 4.624 4.340 0.000 0.000 0.217 46 Q C 0.008 175.736 176.000 -0.452 0.000 0.785 46 Q CA -0.221 55.309 55.803 -0.456 0.000 1.038 46 Q CB 1.078 29.265 28.738 -0.918 0.000 1.190 46 Q HN 0.402 nan 8.270 nan 0.000 0.468 47 V N -3.038 116.737 119.914 -0.231 0.000 3.147 47 V HA 0.578 4.698 4.120 0.000 0.000 0.306 47 V C -1.153 174.935 176.094 -0.010 0.000 1.209 47 V CA -1.304 60.910 62.300 -0.144 0.000 1.023 47 V CB 2.066 33.740 31.823 -0.249 0.000 1.059 47 V HN -0.019 nan 8.190 nan 0.000 0.435 48 N N 0.952 119.715 118.700 0.106 0.000 2.509 48 N HA 0.876 5.616 4.740 0.000 0.000 0.287 48 N C 0.224 175.846 175.510 0.187 0.000 1.121 48 N CA 0.740 53.855 53.050 0.108 0.000 0.977 48 N CB 1.752 40.289 38.487 0.084 0.000 1.167 48 N HN 1.484 nan 8.380 nan 0.000 0.476 49 G N -0.095 108.764 108.800 0.098 0.000 2.333 49 G HA2 0.194 4.154 3.960 0.000 0.000 0.288 49 G HA3 0.194 4.154 3.960 0.000 0.000 0.288 49 G C -1.800 173.127 174.900 0.045 0.000 1.286 49 G CA -0.641 44.514 45.100 0.090 0.000 0.865 49 G HN 0.312 nan 8.290 nan 0.000 0.506 50 I N 1.187 121.784 120.570 0.043 0.000 2.412 50 I HA 0.393 4.563 4.170 0.000 0.000 0.296 50 I C 0.284 176.429 176.117 0.046 0.000 0.987 50 I CA -1.025 60.293 61.300 0.030 0.000 1.180 50 I CB 1.514 39.526 38.000 0.020 0.000 1.340 50 I HN 0.304 nan 8.210 nan 0.000 0.455 51 I N 6.689 127.282 120.570 0.039 0.000 2.505 51 I HA 0.022 4.192 4.170 0.000 0.000 0.287 51 I C 1.295 177.459 176.117 0.078 0.000 1.104 51 I CA 0.349 61.691 61.300 0.070 0.000 1.387 51 I CB 0.572 38.617 38.000 0.076 0.000 1.404 51 I HN 0.528 nan 8.210 nan 0.000 0.528 52 L N 6.102 127.379 121.223 0.090 0.000 2.062 52 L HA 0.038 4.378 4.340 0.000 0.000 0.202 52 L C 0.954 177.867 176.870 0.073 0.000 1.079 52 L CA 1.098 55.980 54.840 0.070 0.000 0.755 52 L CB 0.041 42.139 42.059 0.066 0.000 0.913 52 L HN 0.543 nan 8.230 nan 0.000 0.445 53 K N -0.385 120.072 120.400 0.094 0.000 2.385 53 K HA 0.357 4.677 4.320 0.000 0.000 0.248 53 K C -0.557 176.107 176.600 0.107 0.000 0.955 53 K CA -0.679 55.651 56.287 0.072 0.000 0.816 53 K CB 2.453 34.978 32.500 0.042 0.000 1.250 53 K HN -0.115 nan 8.250 nan 0.000 0.434 54 R N 3.138 123.645 120.500 0.012 0.000 2.664 54 R HA 0.138 4.478 4.340 0.000 0.000 0.281 54 R C -0.596 175.558 176.300 -0.244 0.000 1.383 54 R CA -0.499 55.519 56.100 -0.136 0.000 1.563 54 R CB -0.148 30.041 30.300 -0.185 0.000 1.131 54 R HN 0.421 nan 8.270 nan 0.000 0.599 55 L N 3.536 124.700 121.223 -0.098 0.000 2.869 55 L HA 0.243 4.583 4.340 0.000 0.000 0.240 55 L C -0.404 176.486 176.870 0.035 0.000 1.448 55 L CA 0.271 55.083 54.840 -0.047 0.000 1.158 55 L CB -1.618 40.446 42.059 0.008 0.000 1.497 55 L HN 0.312 nan 8.230 nan 0.000 0.447 56 F N -2.336 117.523 119.950 -0.153 0.000 2.665 56 F HA 0.571 5.098 4.527 0.000 0.000 0.308 56 F C -0.503 175.240 175.800 -0.096 0.000 1.112 56 F CA -1.618 56.308 58.000 -0.124 0.000 0.972 56 F CB 1.321 40.228 39.000 -0.155 0.000 1.295 56 F HN -0.083 nan 8.300 nan 0.000 0.440 57 K N 2.889 123.317 120.400 0.047 0.000 2.276 57 K HA 0.207 4.527 4.320 0.000 0.000 0.285 57 K C -0.430 176.220 176.600 0.083 0.000 1.062 57 K CA -0.276 55.988 56.287 -0.038 0.000 0.918 57 K CB 0.656 33.159 32.500 0.004 0.000 1.055 57 K HN 0.835 nan 8.250 nan 0.000 0.477 58 E N 2.311 122.486 120.200 -0.041 0.000 2.558 58 E HA -0.063 4.287 4.350 0.000 0.000 0.255 58 E C 0.730 177.390 176.600 0.100 0.000 0.968 58 E CA 0.976 57.438 56.400 0.103 0.000 0.939 58 E CB 0.248 29.960 29.700 0.020 0.000 0.921 58 E HN 0.990 nan 8.360 nan 0.000 0.477 59 G N 2.660 111.539 108.800 0.132 0.000 2.175 59 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 59 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 59 G C 0.474 175.414 174.900 0.066 0.000 0.982 59 G CA 0.340 45.486 45.100 0.076 0.000 0.641 59 G HN 0.666 nan 8.290 nan 0.000 0.527 60 S N -0.504 115.254 115.700 0.095 0.000 2.607 60 S HA 0.654 5.124 4.470 0.000 0.000 0.272 60 S C -0.423 174.202 174.600 0.040 0.000 1.166 60 S CA -0.245 57.995 58.200 0.067 0.000 1.021 60 S CB 1.578 64.830 63.200 0.086 0.000 1.113 60 S HN 0.130 nan 8.310 nan 0.000 0.531 61 D N 0.837 121.251 120.400 0.025 0.000 2.391 61 D HA 0.531 5.171 4.640 0.000 0.000 0.245 61 D C -0.530 175.767 176.300 -0.006 0.000 1.069 61 D CA -0.293 53.709 54.000 0.003 0.000 0.831 61 D CB 1.876 42.676 40.800 0.000 0.000 1.204 61 D HN 0.570 nan 8.370 nan 0.000 0.503 62 V N -0.541 119.355 119.914 -0.030 0.000 2.815 62 V HA 0.606 4.726 4.120 0.000 0.000 0.314 62 V C -0.189 175.883 176.094 -0.036 0.000 1.064 62 V CA -0.939 61.335 62.300 -0.043 0.000 0.952 62 V CB 2.277 34.039 31.823 -0.102 0.000 1.020 62 V HN 0.228 nan 8.190 nan 0.000 0.439 63 K N 2.121 122.504 120.400 -0.029 0.000 2.138 63 K HA 0.759 5.079 4.320 0.000 0.000 0.263 63 K C 0.115 176.701 176.600 -0.025 0.000 0.965 63 K CA -0.277 55.998 56.287 -0.021 0.000 0.868 63 K CB 1.900 34.391 32.500 -0.014 0.000 1.083 63 K HN 1.098 nan 8.250 nan 0.000 0.443 64 A N 1.301 124.110 122.820 -0.018 0.000 2.546 64 A HA 0.364 4.684 4.320 0.000 0.000 0.243 64 A C 1.179 178.753 177.584 -0.015 0.000 1.063 64 A CA 1.109 53.136 52.037 -0.017 0.000 0.757 64 A CB -0.710 18.285 19.000 -0.008 0.000 0.991 64 A HN 0.962 nan 8.150 nan 0.000 0.503 65 G N 0.768 109.558 108.800 -0.016 0.000 2.213 65 G HA2 -0.216 3.744 3.960 0.000 0.000 0.226 65 G HA3 -0.216 3.744 3.960 0.000 0.000 0.226 65 G C 0.397 175.290 174.900 -0.013 0.000 0.992 65 G CA 0.333 45.425 45.100 -0.014 0.000 0.632 65 G HN 1.053 nan 8.290 nan 0.000 0.511 66 Q N 1.055 120.845 119.800 -0.018 0.000 2.297 66 Q HA 0.375 4.715 4.340 0.000 0.000 0.267 66 Q C 0.644 176.638 176.000 -0.010 0.000 1.006 66 Q CA -0.181 55.613 55.803 -0.015 0.000 0.896 66 Q CB 0.410 29.133 28.738 -0.024 0.000 1.186 66 Q HN 0.556 nan 8.270 nan 0.000 0.392 67 Q N 3.919 123.723 119.800 0.007 0.000 2.274 67 Q HA -0.025 4.315 4.340 0.000 0.000 0.280 67 Q C -0.178 175.838 176.000 0.025 0.000 1.047 67 Q CA 0.274 56.094 55.803 0.028 0.000 0.907 67 Q CB 0.567 29.327 28.738 0.036 0.000 1.171 67 Q HN 0.823 nan 8.270 nan 0.000 0.381 68 L N 3.493 124.737 121.223 0.035 0.000 2.537 68 L HA 0.244 4.584 4.340 0.000 0.000 0.224 68 L C -0.225 176.590 176.870 -0.092 0.000 1.065 68 L CA 0.056 54.873 54.840 -0.038 0.000 0.860 68 L CB 0.301 42.246 42.059 -0.191 0.000 1.086 68 L HN 0.663 nan 8.230 nan 0.000 0.482 69 Y N -0.819 119.568 120.300 0.144 0.000 2.644 69 Y HA 0.524 5.074 4.550 0.000 0.000 0.338 69 Y C -0.534 175.417 175.900 0.085 0.000 1.119 69 Y CA -1.046 57.133 58.100 0.131 0.000 1.060 69 Y CB 1.678 40.212 38.460 0.123 0.000 1.294 69 Y HN -0.208 nan 8.280 nan 0.000 0.472 70 Q N 1.676 121.639 119.800 0.271 0.000 2.295 70 Q HA 0.515 4.855 4.340 0.000 0.000 0.259 70 Q C -2.006 174.084 176.000 0.148 0.000 0.966 70 Q CA -0.117 55.784 55.803 0.163 0.000 0.763 70 Q CB 1.077 29.884 28.738 0.115 0.000 1.283 70 Q HN 0.643 nan 8.270 nan 0.000 0.445 71 I N 2.567 123.216 120.570 0.132 0.000 2.428 71 I HA 0.171 4.341 4.170 0.000 0.000 0.289 71 I C 0.215 176.414 176.117 0.136 0.000 1.019 71 I CA -0.687 60.688 61.300 0.126 0.000 1.351 71 I CB 0.997 39.076 38.000 0.132 0.000 1.412 71 I HN 0.695 nan 8.210 nan 0.000 0.513 72 D N 9.131 129.598 120.400 0.111 0.000 2.479 72 D HA -0.024 4.616 4.640 0.000 0.000 0.257 72 D C -1.453 174.925 176.300 0.131 0.000 1.230 72 D CA -1.276 52.778 54.000 0.089 0.000 0.912 72 D CB 0.885 41.714 40.800 0.047 0.000 1.130 72 D HN 0.287 nan 8.370 nan 0.000 0.515 73 P HA 0.067 nan 4.420 nan 0.000 0.255 73 P C 1.041 178.412 177.300 0.118 0.000 1.248 73 P CA 0.079 63.299 63.100 0.199 0.000 0.807 73 P CB 0.357 32.146 31.700 0.148 0.000 1.150 74 A N 1.471 124.322 122.820 0.053 0.000 1.894 74 A HA -0.251 4.069 4.320 0.000 0.000 0.220 74 A C 2.239 179.824 177.584 0.001 0.000 1.237 74 A CA 3.257 55.307 52.037 0.022 0.000 0.660 74 A CB -1.959 17.041 19.000 -0.001 0.000 0.835 74 A HN 0.305 nan 8.150 nan 0.000 0.461 75 T N -2.039 112.468 114.554 -0.078 0.000 2.851 75 T HA -0.043 4.307 4.350 0.000 0.000 0.262 75 T C 1.793 176.454 174.700 -0.065 0.000 1.043 75 T CA 1.399 63.428 62.100 -0.118 0.000 1.140 75 T CB -0.448 68.279 68.868 -0.235 0.000 0.872 75 T HN 0.454 nan 8.240 nan 0.000 0.446 76 Y N 1.930 122.257 120.300 0.044 0.000 2.128 76 Y HA -0.088 4.462 4.550 0.000 0.000 0.284 76 Y C 2.709 178.658 175.900 0.081 0.000 1.154 76 Y CA 1.095 59.227 58.100 0.053 0.000 1.149 76 Y CB -0.741 37.740 38.460 0.035 0.000 0.976 76 Y HN 0.210 nan 8.280 nan 0.000 0.505 77 E N 0.420 120.758 120.200 0.230 0.000 2.153 77 E HA -0.175 4.175 4.350 0.000 0.000 0.194 77 E C 2.135 178.845 176.600 0.184 0.000 0.988 77 E CA 1.339 57.856 56.400 0.194 0.000 0.811 77 E CB -0.385 29.396 29.700 0.136 0.000 0.746 77 E HN 0.334 nan 8.360 nan 0.000 0.466 78 A N 0.704 123.596 122.820 0.121 0.000 1.872 78 A HA -0.132 4.188 4.320 0.000 0.000 0.214 78 A C 1.933 179.569 177.584 0.087 0.000 1.187 78 A CA 1.593 53.677 52.037 0.078 0.000 0.614 78 A CB -0.601 18.419 19.000 0.033 0.000 0.826 78 A HN 0.269 nan 8.150 nan 0.000 0.442 79 D N -1.478 118.986 120.400 0.108 0.000 2.144 79 D HA -0.156 4.484 4.640 0.000 0.000 0.199 79 D C 1.658 178.051 176.300 0.155 0.000 0.984 79 D CA 1.496 55.562 54.000 0.111 0.000 0.834 79 D CB -0.429 40.447 40.800 0.128 0.000 0.955 79 D HN 0.569 nan 8.370 nan 0.000 0.465 80 Y N 1.866 122.203 120.300 0.063 0.000 2.145 80 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 80 Y C 2.207 178.125 175.900 0.030 0.000 1.145 80 Y CA 1.516 59.645 58.100 0.048 0.000 1.148 80 Y CB -0.215 38.277 38.460 0.053 0.000 0.981 80 Y HN -0.144 nan 8.280 nan 0.000 0.507 81 Q N -0.400 119.377 119.800 -0.038 0.000 2.124 81 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 81 Q C 2.617 178.541 176.000 -0.128 0.000 0.977 81 Q CA 1.492 57.200 55.803 -0.158 0.000 0.850 81 Q CB -0.834 27.887 28.738 -0.028 0.000 0.901 81 Q HN 0.492 nan 8.270 nan 0.000 0.429 82 S N 0.480 116.150 115.700 -0.051 0.000 2.348 82 S HA -0.134 4.336 4.470 0.000 0.000 0.221 82 S C 1.985 176.550 174.600 -0.057 0.000 1.033 82 S CA 1.285 59.463 58.200 -0.037 0.000 1.010 82 S CB -0.155 63.042 63.200 -0.004 0.000 0.891 82 S HN 0.412 nan 8.310 nan 0.000 0.442 83 A N 1.198 123.987 122.820 -0.053 0.000 1.859 83 A HA -0.232 4.088 4.320 0.000 0.000 0.217 83 A C 2.148 179.668 177.584 -0.106 0.000 1.198 83 A CA 2.074 54.079 52.037 -0.053 0.000 0.629 83 A CB -1.211 17.786 19.000 -0.005 0.000 0.830 83 A HN 0.738 nan 8.150 nan 0.000 0.446 84 Q N -0.815 118.854 119.800 -0.219 0.000 2.152 84 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 84 Q C 2.410 178.336 176.000 -0.122 0.000 0.985 84 Q CA 1.426 57.097 55.803 -0.219 0.000 0.863 84 Q CB -0.465 28.043 28.738 -0.383 0.000 0.904 84 Q HN 0.726 nan 8.270 nan 0.000 0.422 85 A N 1.515 124.271 122.820 -0.106 0.000 1.858 85 A HA -0.293 4.027 4.320 0.000 0.000 0.216 85 A C 1.834 179.392 177.584 -0.043 0.000 1.190 85 A CA 1.882 53.880 52.037 -0.064 0.000 0.617 85 A CB -0.933 18.036 19.000 -0.052 0.000 0.827 85 A HN 0.465 nan 8.150 nan 0.000 0.443 86 N N -0.283 118.392 118.700 -0.041 0.000 2.036 86 N HA -0.194 4.546 4.740 0.000 0.000 0.195 86 N C 1.615 177.117 175.510 -0.014 0.000 1.037 86 N CA 1.930 54.964 53.050 -0.026 0.000 0.855 86 N CB -0.394 38.077 38.487 -0.027 0.000 1.033 86 N HN 0.324 nan 8.380 nan 0.000 0.423 87 L N 0.785 121.996 121.223 -0.021 0.000 1.971 87 L HA -0.072 4.268 4.340 0.000 0.000 0.215 87 L C 2.234 179.133 176.870 0.048 0.000 1.072 87 L CA 2.398 57.244 54.840 0.010 0.000 0.758 87 L CB -1.548 40.502 42.059 -0.015 0.000 0.889 87 L HN 0.291 nan 8.230 nan 0.000 0.433 88 A N -1.220 121.608 122.820 0.014 0.000 1.971 88 A HA -0.332 3.988 4.320 0.000 0.000 0.222 88 A C 2.521 180.114 177.584 0.015 0.000 1.182 88 A CA 2.619 54.665 52.037 0.016 0.000 0.649 88 A CB -1.341 17.653 19.000 -0.010 0.000 0.818 88 A HN 0.691 nan 8.150 nan 0.000 0.458 89 S N -0.817 114.886 115.700 0.005 0.000 2.336 89 S HA -0.176 4.294 4.470 0.000 0.000 0.214 89 S C 2.334 176.933 174.600 -0.002 0.000 1.032 89 S CA 2.740 60.937 58.200 -0.005 0.000 1.001 89 S CB -1.121 62.071 63.200 -0.014 0.000 0.953 89 S HN 0.890 nan 8.310 nan 0.000 0.430 90 T N 0.244 114.809 114.554 0.018 0.000 2.685 90 T HA -0.289 4.061 4.350 0.000 0.000 0.268 90 T C 2.014 176.756 174.700 0.071 0.000 1.034 90 T CA 2.019 64.139 62.100 0.034 0.000 1.149 90 T CB -1.101 67.811 68.868 0.074 0.000 0.860 90 T HN 0.648 nan 8.240 nan 0.000 0.449 91 Q N 0.870 120.767 119.800 0.162 0.000 2.014 91 Q HA -0.253 4.087 4.340 0.000 0.000 0.207 91 Q C 2.541 178.477 176.000 -0.107 0.000 0.993 91 Q CA 2.057 57.887 55.803 0.045 0.000 0.850 91 Q CB -0.276 28.545 28.738 0.139 0.000 0.916 91 Q HN 0.632 nan 8.270 nan 0.000 0.417 92 E N 0.345 120.517 120.200 -0.046 0.000 2.033 92 E HA -0.308 4.042 4.350 0.000 0.000 0.199 92 E C 1.984 178.540 176.600 -0.074 0.000 1.011 92 E CA 2.021 58.389 56.400 -0.053 0.000 0.815 92 E CB -0.332 29.350 29.700 -0.030 0.000 0.755 92 E HN 0.444 nan 8.360 nan 0.000 0.451 93 Q N 0.641 120.382 119.800 -0.097 0.000 2.118 93 Q HA -0.231 4.109 4.340 0.000 0.000 0.211 93 Q C 1.878 177.744 176.000 -0.224 0.000 0.998 93 Q CA 2.923 58.611 55.803 -0.191 0.000 0.872 93 Q CB -0.717 27.888 28.738 -0.222 0.000 0.925 93 Q HN 0.322 nan 8.270 nan 0.000 0.414 94 A N -0.019 122.710 122.820 -0.152 0.000 1.832 94 A HA -0.239 4.081 4.320 0.000 0.000 0.214 94 A C 2.043 179.657 177.584 0.050 0.000 1.200 94 A CA 1.662 53.655 52.037 -0.073 0.000 0.610 94 A CB -0.883 18.008 19.000 -0.181 0.000 0.842 94 A HN 0.595 nan 8.150 nan 0.000 0.444 95 Q N -0.953 118.812 119.800 -0.058 0.000 2.242 95 Q HA -0.278 4.062 4.340 0.000 0.000 0.211 95 Q C 2.298 178.324 176.000 0.043 0.000 0.992 95 Q CA 2.053 57.843 55.803 -0.021 0.000 0.889 95 Q CB -0.238 28.459 28.738 -0.069 0.000 0.913 95 Q HN 0.669 nan 8.270 nan 0.000 0.422 96 R N -0.556 119.983 120.500 0.066 0.000 2.055 96 R HA -0.140 4.200 4.340 0.000 0.000 0.228 96 R C 1.810 178.249 176.300 0.233 0.000 1.143 96 R CA 1.117 57.287 56.100 0.117 0.000 0.945 96 R CB -0.160 30.210 30.300 0.116 0.000 0.841 96 R HN 0.219 nan 8.270 nan 0.000 0.429 97 Y N 1.439 121.785 120.300 0.078 0.000 2.365 97 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 97 Y C 2.152 178.100 175.900 0.079 0.000 1.162 97 Y CA 1.156 59.338 58.100 0.137 0.000 1.260 97 Y CB -0.338 38.273 38.460 0.251 0.000 0.976 97 Y HN 0.122 nan 8.280 nan 0.000 0.548 98 K N -0.044 120.457 120.400 0.168 0.000 2.283 98 K HA -0.082 4.238 4.320 0.000 0.000 0.202 98 K C 1.495 177.959 176.600 -0.226 0.000 1.048 98 K CA 0.762 56.876 56.287 -0.290 0.000 0.948 98 K CB -0.133 32.298 32.500 -0.115 0.000 0.742 98 K HN 0.323 nan 8.250 nan 0.000 0.458 99 L N 0.383 121.560 121.223 -0.077 0.000 2.554 99 L HA 0.045 4.385 4.340 0.000 0.000 0.225 99 L C 1.793 178.620 176.870 -0.071 0.000 1.104 99 L CA 0.030 54.827 54.840 -0.072 0.000 0.866 99 L CB 0.038 42.078 42.059 -0.031 0.000 1.047 99 L HN 0.138 nan 8.230 nan 0.000 0.468 100 L N -0.257 120.926 121.223 -0.067 0.000 2.209 100 L HA -0.064 4.276 4.340 0.000 0.000 0.207 100 L C 2.556 179.355 176.870 -0.119 0.000 1.094 100 L CA 0.693 55.478 54.840 -0.092 0.000 0.790 100 L CB -0.346 41.634 42.059 -0.132 0.000 0.932 100 L HN 0.195 nan 8.230 nan 0.000 0.447 101 V N -2.376 117.450 119.914 -0.147 0.000 2.453 101 V HA -0.079 4.041 4.120 0.000 0.000 0.247 101 V C 2.674 178.696 176.094 -0.120 0.000 1.048 101 V CA 1.292 63.512 62.300 -0.134 0.000 1.049 101 V CB -1.331 30.392 31.823 -0.167 0.000 0.672 101 V HN 0.293 nan 8.190 nan 0.000 0.457 102 A N 0.252 122.990 122.820 -0.137 0.000 2.084 102 A HA -0.201 4.119 4.320 0.000 0.000 0.221 102 A C 1.561 179.101 177.584 -0.073 0.000 1.161 102 A CA 2.049 54.023 52.037 -0.104 0.000 0.653 102 A CB -0.529 18.409 19.000 -0.103 0.000 0.802 102 A HN 0.645 nan 8.150 nan 0.000 0.457 103 D N -0.897 119.462 120.400 -0.070 0.000 2.623 103 D HA 0.167 4.807 4.640 0.000 0.000 0.252 103 D C 0.047 176.316 176.300 -0.052 0.000 1.294 103 D CA -0.007 53.961 54.000 -0.053 0.000 0.824 103 D CB 0.386 41.159 40.800 -0.045 0.000 1.070 103 D HN 0.310 nan 8.370 nan 0.000 0.487 104 Q N -0.791 118.975 119.800 -0.058 0.000 2.264 104 Q HA -0.300 4.040 4.340 0.000 0.000 0.207 104 Q C 1.404 177.368 176.000 -0.061 0.000 0.702 104 Q CA 1.156 56.928 55.803 -0.052 0.000 1.411 104 Q CB -2.116 26.599 28.738 -0.038 0.000 1.717 104 Q HN 0.459 nan 8.270 nan 0.000 0.683 105 A N 0.085 122.863 122.820 -0.071 0.000 2.131 105 A HA 0.159 4.479 4.320 0.000 0.000 0.220 105 A C 1.105 178.622 177.584 -0.113 0.000 1.158 105 A CA 1.472 53.462 52.037 -0.078 0.000 0.665 105 A CB 0.324 19.279 19.000 -0.075 0.000 0.795 105 A HN 0.338 nan 8.150 nan 0.000 0.460 106 V N -0.391 119.444 119.914 -0.132 0.000 2.969 106 V HA 0.473 4.593 4.120 0.000 0.000 0.304 106 V C 0.021 176.052 176.094 -0.106 0.000 1.192 106 V CA -0.293 61.903 62.300 -0.173 0.000 0.962 106 V CB 2.146 33.749 31.823 -0.367 0.000 1.045 106 V HN 0.596 nan 8.190 nan 0.000 0.428 107 S N 4.833 120.490 115.700 -0.072 0.000 2.573 107 S HA 0.215 4.685 4.470 0.000 0.000 0.277 107 S C 0.887 175.499 174.600 0.020 0.000 1.346 107 S CA 0.186 58.373 58.200 -0.021 0.000 1.034 107 S CB 0.737 63.932 63.200 -0.007 0.000 0.879 107 S HN 0.834 nan 8.310 nan 0.000 0.528 108 K N 0.426 120.852 120.400 0.043 0.000 2.209 108 K HA -0.164 4.156 4.320 0.000 0.000 0.204 108 K C 2.283 178.953 176.600 0.116 0.000 1.048 108 K CA 1.349 57.697 56.287 0.100 0.000 0.940 108 K CB -0.229 32.318 32.500 0.077 0.000 0.729 108 K HN 0.669 nan 8.250 nan 0.000 0.451 109 Q N 1.653 121.494 119.800 0.069 0.000 2.020 109 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 109 Q C 1.840 177.884 176.000 0.074 0.000 0.982 109 Q CA 1.789 57.627 55.803 0.058 0.000 0.838 109 Q CB -0.125 28.636 28.738 0.039 0.000 0.899 109 Q HN 0.305 nan 8.270 nan 0.000 0.423 110 Q N -1.277 118.573 119.800 0.083 0.000 2.030 110 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 110 Q C 1.956 178.103 176.000 0.246 0.000 0.986 110 Q CA 1.784 57.671 55.803 0.139 0.000 0.843 110 Q CB -0.485 28.276 28.738 0.038 0.000 0.904 110 Q HN 0.526 nan 8.270 nan 0.000 0.420 111 Y N 0.904 121.281 120.300 0.128 0.000 2.256 111 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 111 Y C 2.031 178.018 175.900 0.145 0.000 1.155 111 Y CA 1.128 59.345 58.100 0.194 0.000 1.203 111 Y CB -0.453 38.058 38.460 0.086 0.000 0.980 111 Y HN 0.106 nan 8.280 nan 0.000 0.530 112 A N 0.271 123.039 122.820 -0.087 0.000 1.841 112 A HA -0.183 4.137 4.320 0.000 0.000 0.214 112 A C 2.069 179.572 177.584 -0.135 0.000 1.195 112 A CA 1.853 53.798 52.037 -0.152 0.000 0.611 112 A CB -0.974 18.020 19.000 -0.011 0.000 0.835 112 A HN 0.511 nan 8.150 nan 0.000 0.443 113 D N 0.274 120.653 120.400 -0.036 0.000 2.158 113 D HA -0.151 4.489 4.640 0.000 0.000 0.197 113 D C 2.191 178.464 176.300 -0.046 0.000 0.995 113 D CA 1.570 55.560 54.000 -0.017 0.000 0.846 113 D CB -0.435 40.383 40.800 0.030 0.000 0.941 113 D HN 0.443 nan 8.370 nan 0.000 0.456 114 A N 1.616 124.401 122.820 -0.059 0.000 1.824 114 A HA -0.225 4.095 4.320 0.000 0.000 0.215 114 A C 2.012 179.517 177.584 -0.133 0.000 1.209 114 A CA 1.591 53.559 52.037 -0.115 0.000 0.614 114 A CB -0.981 17.955 19.000 -0.107 0.000 0.852 114 A HN 0.188 nan 8.150 nan 0.000 0.447 115 N N 0.491 119.014 118.700 -0.294 0.000 2.322 115 N HA -0.188 4.552 4.740 0.000 0.000 0.189 115 N C 1.735 177.232 175.510 -0.022 0.000 1.012 115 N CA 1.459 54.402 53.050 -0.179 0.000 0.880 115 N CB -0.243 38.000 38.487 -0.408 0.000 0.967 115 N HN 0.443 nan 8.380 nan 0.000 0.439 116 A N 0.689 123.469 122.820 -0.068 0.000 1.855 116 A HA 0.071 4.391 4.320 0.000 0.000 0.215 116 A C 2.436 180.010 177.584 -0.017 0.000 1.191 116 A CA 1.725 53.742 52.037 -0.034 0.000 0.613 116 A CB -0.965 18.012 19.000 -0.038 0.000 0.829 116 A HN 0.388 nan 8.150 nan 0.000 0.442 117 A N -1.382 121.431 122.820 -0.013 0.000 1.902 117 A HA -0.109 4.211 4.320 0.000 0.000 0.217 117 A C 2.134 179.722 177.584 0.006 0.000 1.181 117 A CA 1.732 53.762 52.037 -0.010 0.000 0.623 117 A CB -0.901 18.090 19.000 -0.014 0.000 0.818 117 A HN 0.802 nan 8.150 nan 0.000 0.443 118 Y N 0.729 120.987 120.300 -0.070 0.000 2.151 118 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 118 Y C 1.853 177.732 175.900 -0.036 0.000 1.166 118 Y CA 1.952 60.019 58.100 -0.054 0.000 1.163 118 Y CB -0.428 37.998 38.460 -0.056 0.000 0.974 118 Y HN 0.222 nan 8.280 nan 0.000 0.511 119 L N -0.055 121.025 121.223 -0.240 0.000 2.093 119 L HA -0.242 4.098 4.340 0.000 0.000 0.208 119 L C 2.592 179.327 176.870 -0.226 0.000 1.085 119 L CA 1.565 56.221 54.840 -0.306 0.000 0.755 119 L CB -0.664 41.332 42.059 -0.104 0.000 0.904 119 L HN 0.298 nan 8.230 nan 0.000 0.435 120 Q N -0.469 119.250 119.800 -0.135 0.000 2.061 120 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 120 Q C 2.415 178.352 176.000 -0.105 0.000 0.984 120 Q CA 1.888 57.636 55.803 -0.092 0.000 0.846 120 Q CB -0.187 28.518 28.738 -0.055 0.000 0.902 120 Q HN 0.456 nan 8.270 nan 0.000 0.421 121 S N 1.194 116.817 115.700 -0.128 0.000 2.354 121 S HA -0.198 4.272 4.470 0.000 0.000 0.219 121 S C 1.821 176.335 174.600 -0.143 0.000 1.035 121 S CA 1.361 59.494 58.200 -0.111 0.000 1.037 121 S CB -0.323 62.822 63.200 -0.092 0.000 0.956 121 S HN 0.287 nan 8.310 nan 0.000 0.428 122 K N 1.293 121.532 120.400 -0.270 0.000 2.144 122 K HA -0.223 4.097 4.320 0.000 0.000 0.209 122 K C 2.106 178.627 176.600 -0.132 0.000 1.047 122 K CA 1.364 57.504 56.287 -0.246 0.000 0.927 122 K CB -0.368 31.865 32.500 -0.445 0.000 0.716 122 K HN 0.337 nan 8.250 nan 0.000 0.454 123 A N 0.759 123.503 122.820 -0.126 0.000 1.855 123 A HA -0.098 4.222 4.320 0.000 0.000 0.215 123 A C 2.353 179.920 177.584 -0.028 0.000 1.191 123 A CA 1.898 53.896 52.037 -0.066 0.000 0.613 123 A CB -1.043 17.921 19.000 -0.061 0.000 0.829 123 A HN 0.473 nan 8.150 nan 0.000 0.442 124 A N -0.531 122.272 122.820 -0.027 0.000 1.892 124 A HA -0.085 4.235 4.320 0.000 0.000 0.218 124 A C 2.258 179.865 177.584 0.040 0.000 1.188 124 A CA 2.077 54.117 52.037 0.006 0.000 0.631 124 A CB -1.149 17.849 19.000 -0.003 0.000 0.822 124 A HN 0.451 nan 8.150 nan 0.000 0.447 125 V N 0.090 120.022 119.914 0.029 0.000 2.287 125 V HA -0.272 3.848 4.120 0.000 0.000 0.248 125 V C 2.647 178.827 176.094 0.142 0.000 1.053 125 V CA 2.525 64.879 62.300 0.090 0.000 1.027 125 V CB -0.780 31.067 31.823 0.040 0.000 0.646 125 V HN 0.739 nan 8.190 nan 0.000 0.447 126 E N 0.265 120.507 120.200 0.069 0.000 2.118 126 E HA -0.269 4.081 4.350 0.000 0.000 0.195 126 E C 2.114 178.740 176.600 0.043 0.000 0.992 126 E CA 1.720 58.151 56.400 0.052 0.000 0.804 126 E CB -0.331 29.379 29.700 0.017 0.000 0.741 126 E HN 0.598 nan 8.360 nan 0.000 0.458 127 Q N -0.217 119.611 119.800 0.047 0.000 2.123 127 Q HA 0.084 4.424 4.340 0.000 0.000 0.199 127 Q C 1.930 177.966 176.000 0.060 0.000 0.966 127 Q CA 1.784 57.614 55.803 0.045 0.000 0.845 127 Q CB -0.573 28.191 28.738 0.043 0.000 0.907 127 Q HN 0.305 nan 8.270 nan 0.000 0.439 128 A N 0.745 123.630 122.820 0.108 0.000 1.858 128 A HA -0.227 4.093 4.320 0.000 0.000 0.216 128 A C 2.167 179.766 177.584 0.026 0.000 1.190 128 A CA 1.714 53.847 52.037 0.159 0.000 0.617 128 A CB -0.737 18.458 19.000 0.325 0.000 0.827 128 A HN 0.431 nan 8.150 nan 0.000 0.443 129 R N -0.185 120.298 120.500 -0.029 0.000 2.096 129 R HA -0.164 4.176 4.340 0.000 0.000 0.240 129 R C 1.999 178.150 176.300 -0.249 0.000 1.139 129 R CA 2.106 58.005 56.100 -0.336 0.000 0.952 129 R CB -0.483 29.722 30.300 -0.158 0.000 0.854 129 R HN 0.585 nan 8.270 nan 0.000 0.436 130 I N 1.137 121.631 120.570 -0.127 0.000 2.226 130 I HA -0.298 3.872 4.170 0.000 0.000 0.245 130 I C 1.917 177.995 176.117 -0.065 0.000 1.100 130 I CA 1.150 62.377 61.300 -0.122 0.000 1.374 130 I CB -0.521 37.478 38.000 -0.002 0.000 1.057 130 I HN 0.264 nan 8.210 nan 0.000 0.413 131 N N 0.877 119.555 118.700 -0.037 0.000 2.120 131 N HA -0.166 4.574 4.740 0.000 0.000 0.188 131 N C 1.850 177.167 175.510 -0.322 0.000 1.024 131 N CA 1.132 54.098 53.050 -0.139 0.000 0.852 131 N CB -0.467 37.896 38.487 -0.206 0.000 1.003 131 N HN 0.194 nan 8.380 nan 0.000 0.424 132 L N 2.036 123.108 121.223 -0.252 0.000 2.012 132 L HA -0.090 4.250 4.340 0.000 0.000 0.210 132 L C 2.338 179.089 176.870 -0.198 0.000 1.073 132 L CA 1.585 56.299 54.840 -0.211 0.000 0.748 132 L CB -0.770 41.152 42.059 -0.228 0.000 0.891 132 L HN 0.075 nan 8.230 nan 0.000 0.431 133 R N -1.862 118.490 120.500 -0.247 0.000 2.105 133 R HA -0.233 4.107 4.340 0.000 0.000 0.239 133 R C 2.081 178.245 176.300 -0.228 0.000 1.135 133 R CA 1.785 57.726 56.100 -0.265 0.000 0.967 133 R CB -0.391 29.682 30.300 -0.378 0.000 0.861 133 R HN 0.420 nan 8.270 nan 0.000 0.442 134 Y N 0.195 120.390 120.300 -0.175 0.000 2.616 134 Y HA -0.086 4.464 4.550 0.000 0.000 0.296 134 Y C 2.356 178.176 175.900 -0.133 0.000 1.154 134 Y CA 1.403 59.413 58.100 -0.150 0.000 1.325 134 Y CB -0.175 38.180 38.460 -0.175 0.000 1.007 134 Y HN 0.246 nan 8.280 nan 0.000 0.542 135 T N -2.560 111.985 114.554 -0.015 0.000 3.035 135 T HA -0.060 4.290 4.350 0.000 0.000 0.268 135 T C 0.649 175.387 174.700 0.062 0.000 1.109 135 T CA 0.441 62.556 62.100 0.024 0.000 1.119 135 T CB -0.182 68.719 68.868 0.055 0.000 0.900 135 T HN 0.086 nan 8.240 nan 0.000 0.503 136 K N 1.814 122.239 120.400 0.042 0.000 2.292 136 K HA 0.489 4.809 4.320 0.000 0.000 0.270 136 K C -1.198 175.448 176.600 0.076 0.000 1.062 136 K CA -0.547 55.775 56.287 0.057 0.000 0.916 136 K CB 1.936 34.449 32.500 0.021 0.000 1.166 136 K HN 0.019 nan 8.250 nan 0.000 0.458 137 V N 6.232 126.221 119.914 0.126 0.000 2.370 137 V HA 0.120 4.240 4.120 0.000 0.000 0.257 137 V C 0.274 176.439 176.094 0.118 0.000 1.064 137 V CA -0.380 62.005 62.300 0.143 0.000 0.975 137 V CB -0.512 31.438 31.823 0.211 0.000 1.067 137 V HN 0.571 nan 8.190 nan 0.000 0.485 138 L N 2.889 124.153 121.223 0.068 0.000 2.416 138 L HA 0.517 4.857 4.340 0.000 0.000 0.262 138 L C 0.768 177.645 176.870 0.012 0.000 1.093 138 L CA -0.245 54.613 54.840 0.030 0.000 0.801 138 L CB 0.941 43.006 42.059 0.009 0.000 1.191 138 L HN 0.491 nan 8.230 nan 0.000 0.459 139 S N 0.410 116.098 115.700 -0.020 0.000 2.528 139 S HA 0.231 4.701 4.470 0.000 0.000 0.277 139 S C -1.660 172.928 174.600 -0.021 0.000 1.297 139 S CA -1.223 56.953 58.200 -0.040 0.000 1.052 139 S CB 1.147 64.303 63.200 -0.073 0.000 0.917 139 S HN 0.374 nan 8.310 nan 0.000 0.492 140 P HA 0.049 nan 4.420 nan 0.000 0.215 140 P C 0.515 177.810 177.300 -0.009 0.000 1.157 140 P CA 0.943 64.038 63.100 -0.008 0.000 0.859 140 P CB 0.025 31.722 31.700 -0.006 0.000 0.786 141 I N -5.870 114.692 120.570 -0.013 0.000 3.730 141 I HA 0.564 4.734 4.170 0.000 0.000 0.273 141 I C -0.689 175.421 176.117 -0.012 0.000 1.166 141 I CA -1.127 60.169 61.300 -0.005 0.000 1.156 141 I CB 1.614 39.617 38.000 0.005 0.000 1.385 141 I HN -0.435 nan 8.210 nan 0.000 0.486 142 S N -0.424 115.275 115.700 -0.001 0.000 2.500 142 S HA 0.894 5.364 4.470 0.000 0.000 0.301 142 S C -0.238 174.361 174.600 -0.000 0.000 1.092 142 S CA -0.035 58.160 58.200 -0.008 0.000 1.030 142 S CB 1.522 64.721 63.200 -0.002 0.000 1.031 142 S HN 1.230 nan 8.310 nan 0.000 0.483 143 G N 1.746 110.538 108.800 -0.013 0.000 2.360 143 G HA2 0.364 4.324 3.960 0.000 0.000 0.276 143 G HA3 0.364 4.324 3.960 0.000 0.000 0.276 143 G C -1.783 173.106 174.900 -0.018 0.000 1.256 143 G CA -0.981 44.115 45.100 -0.007 0.000 0.890 143 G HN 0.682 nan 8.290 nan 0.000 0.486 144 R N 0.076 120.569 120.500 -0.012 0.000 2.229 144 R HA 0.679 5.019 4.340 0.000 0.000 0.332 144 R C -0.654 175.635 176.300 -0.018 0.000 0.989 144 R CA -0.642 55.453 56.100 -0.009 0.000 0.842 144 R CB 0.842 31.144 30.300 0.003 0.000 1.119 144 R HN 0.546 nan 8.270 nan 0.000 0.456 145 I N 4.516 125.065 120.570 -0.035 0.000 2.396 145 I HA 0.379 4.549 4.170 0.000 0.000 0.292 145 I C 0.486 176.633 176.117 0.049 0.000 0.999 145 I CA 0.001 61.263 61.300 -0.063 0.000 1.310 145 I CB 1.384 39.226 38.000 -0.263 0.000 1.404 145 I HN 0.891 nan 8.210 nan 0.000 0.496 146 G N 6.588 115.432 108.800 0.072 0.000 2.882 146 G HA2 0.381 4.341 3.960 0.000 0.000 0.164 146 G HA3 0.381 4.341 3.960 0.000 0.000 0.164 146 G C -0.174 174.842 174.900 0.194 0.000 1.429 146 G CA -0.727 44.440 45.100 0.112 0.000 1.059 146 G HN 0.597 nan 8.290 nan 0.000 0.581 147 R N -0.722 119.861 120.500 0.139 0.000 2.863 147 R HA 0.374 4.714 4.340 0.000 0.000 0.273 147 R C -0.037 176.396 176.300 0.221 0.000 1.057 147 R CA 0.153 56.337 56.100 0.139 0.000 1.191 147 R CB 0.419 30.769 30.300 0.084 0.000 1.104 147 R HN 0.345 nan 8.270 nan 0.000 0.519 148 S N -0.047 115.775 115.700 0.203 0.000 2.438 148 S HA 0.350 4.820 4.470 0.000 0.000 0.316 148 S C 0.763 175.475 174.600 0.187 0.000 1.084 148 S CA -0.437 57.945 58.200 0.304 0.000 1.107 148 S CB 1.449 64.823 63.200 0.290 0.000 0.981 148 S HN 0.656 nan 8.310 nan 0.000 0.466 149 A N 4.729 127.648 122.820 0.166 0.000 2.015 149 A HA 0.157 4.477 4.320 0.000 0.000 0.219 149 A C 1.047 178.676 177.584 0.075 0.000 1.163 149 A CA 0.837 52.931 52.037 0.094 0.000 0.646 149 A CB -0.245 18.795 19.000 0.067 0.000 0.806 149 A HN 0.761 nan 8.150 nan 0.000 0.448 150 V N 0.456 120.428 119.914 0.096 0.000 2.716 150 V HA 0.550 4.670 4.120 0.000 0.000 0.304 150 V C 0.487 176.636 176.094 0.092 0.000 1.053 150 V CA 0.182 62.512 62.300 0.050 0.000 0.984 150 V CB 1.801 33.599 31.823 -0.042 0.000 1.021 150 V HN 0.569 nan 8.190 nan 0.000 0.467 151 T N 2.192 116.780 114.554 0.057 0.000 2.940 151 T HA 0.606 4.956 4.350 0.000 0.000 0.288 151 T C -0.128 174.610 174.700 0.062 0.000 1.033 151 T CA -0.653 61.482 62.100 0.058 0.000 1.033 151 T CB 1.455 70.341 68.868 0.030 0.000 1.079 151 T HN 0.723 nan 8.240 nan 0.000 0.496 152 E N 0.039 120.275 120.200 0.060 0.000 2.442 152 E HA 0.398 4.748 4.350 0.000 0.000 0.260 152 E C 1.508 178.131 176.600 0.038 0.000 1.148 152 E CA 1.319 57.755 56.400 0.060 0.000 0.976 152 E CB -0.207 29.517 29.700 0.041 0.000 0.967 152 E HN 1.134 nan 8.360 nan 0.000 0.454 153 G N 0.384 109.207 108.800 0.037 0.000 2.200 153 G HA2 -0.322 3.638 3.960 0.000 0.000 0.267 153 G HA3 -0.322 3.638 3.960 0.000 0.000 0.267 153 G C 0.359 175.270 174.900 0.017 0.000 0.993 153 G CA 0.358 45.472 45.100 0.024 0.000 0.701 153 G HN 0.706 nan 8.290 nan 0.000 0.524 154 A N -0.929 121.901 122.820 0.017 0.000 2.313 154 A HA 0.749 5.069 4.320 0.000 0.000 0.261 154 A C 0.188 177.771 177.584 -0.001 0.000 1.090 154 A CA -0.228 51.812 52.037 0.005 0.000 0.807 154 A CB 0.784 19.784 19.000 0.000 0.000 1.055 154 A HN 1.071 nan 8.150 nan 0.000 0.492 155 L N 1.407 122.626 121.223 -0.006 0.000 2.275 155 L HA 0.565 4.905 4.340 0.000 0.000 0.288 155 L C -0.263 176.596 176.870 -0.018 0.000 1.046 155 L CA -0.077 54.758 54.840 -0.007 0.000 0.805 155 L CB 1.196 43.251 42.059 -0.006 0.000 1.193 155 L HN 0.592 nan 8.230 nan 0.000 0.426 156 V N 1.205 121.108 119.914 -0.018 0.000 2.656 156 V HA 0.899 5.019 4.120 0.000 0.000 0.307 156 V C -0.238 175.843 176.094 -0.021 0.000 1.051 156 V CA -0.457 61.822 62.300 -0.035 0.000 0.893 156 V CB 1.482 33.267 31.823 -0.063 0.000 0.999 156 V HN 0.832 nan 8.190 nan 0.000 0.426 157 T N 0.026 114.562 114.554 -0.030 0.000 2.841 157 T HA 0.495 4.845 4.350 0.000 0.000 0.283 157 T C -0.310 174.362 174.700 -0.048 0.000 1.000 157 T CA -0.560 61.525 62.100 -0.026 0.000 0.977 157 T CB 1.380 70.237 68.868 -0.019 0.000 0.979 157 T HN 0.987 nan 8.240 nan 0.000 0.446 158 N N 1.515 120.180 118.700 -0.058 0.000 2.434 158 N HA 0.391 5.131 4.740 0.000 0.000 0.268 158 N C 1.393 176.856 175.510 -0.079 0.000 1.256 158 N CA 1.514 54.507 53.050 -0.096 0.000 0.914 158 N CB -0.345 38.062 38.487 -0.133 0.000 1.088 158 N HN 1.243 nan 8.380 nan 0.000 0.478 159 G N 2.377 111.130 108.800 -0.078 0.000 2.284 159 G HA2 -0.242 3.718 3.960 0.000 0.000 0.201 159 G HA3 -0.242 3.718 3.960 0.000 0.000 0.201 159 G C -0.192 174.680 174.900 -0.046 0.000 0.998 159 G CA 0.063 45.127 45.100 -0.059 0.000 0.651 159 G HN 0.943 nan 8.290 nan 0.000 0.489 160 Q N 0.785 120.558 119.800 -0.046 0.000 2.326 160 Q HA 0.513 4.853 4.340 0.000 0.000 0.314 160 Q C 1.584 177.563 176.000 -0.034 0.000 1.091 160 Q CA 0.856 56.637 55.803 -0.037 0.000 0.974 160 Q CB 0.927 29.642 28.738 -0.039 0.000 1.220 160 Q HN 1.028 nan 8.270 nan 0.000 0.398 161 A N 4.466 127.271 122.820 -0.025 0.000 1.841 161 A HA -0.203 4.117 4.320 0.000 0.000 0.216 161 A C 0.544 178.116 177.584 -0.019 0.000 1.199 161 A CA 1.613 53.638 52.037 -0.021 0.000 0.621 161 A CB -0.873 18.118 19.000 -0.015 0.000 0.835 161 A HN 0.938 nan 8.150 nan 0.000 0.445 162 N N -0.161 118.529 118.700 -0.018 0.000 2.508 162 N HA 0.437 5.177 4.740 0.000 0.000 0.264 162 N C -0.327 175.171 175.510 -0.019 0.000 1.216 162 N CA -0.001 53.041 53.050 -0.014 0.000 0.943 162 N CB 0.667 39.149 38.487 -0.008 0.000 1.113 162 N HN 0.509 nan 8.380 nan 0.000 0.447 163 A N 1.933 124.747 122.820 -0.010 0.000 2.327 163 A HA 0.218 4.538 4.320 0.000 0.000 0.283 163 A C 1.048 178.632 177.584 0.001 0.000 1.127 163 A CA -0.494 51.537 52.037 -0.009 0.000 0.810 163 A CB 0.341 19.342 19.000 0.002 0.000 1.066 163 A HN 0.797 nan 8.150 nan 0.000 0.492 164 M N 1.175 120.764 119.600 -0.018 0.000 2.296 164 M HA 0.113 4.593 4.480 0.000 0.000 0.265 164 M C 0.828 177.215 176.300 0.146 0.000 1.064 164 M CA 1.828 57.125 55.300 -0.006 0.000 1.109 164 M CB -0.241 32.228 32.600 -0.218 0.000 1.396 164 M HN 0.855 nan 8.290 nan 0.000 0.430 165 A N -0.967 121.930 122.820 0.128 0.000 2.540 165 A HA 0.672 4.992 4.320 0.000 0.000 0.291 165 A C -1.041 176.571 177.584 0.048 0.000 1.083 165 A CA -0.780 51.340 52.037 0.138 0.000 0.650 165 A CB 1.065 20.189 19.000 0.206 0.000 1.292 165 A HN 0.034 nan 8.150 nan 0.000 0.435 166 T N 1.077 115.642 114.554 0.019 0.000 3.066 166 T HA 0.492 4.842 4.350 0.000 0.000 0.318 166 T C -0.797 173.885 174.700 -0.029 0.000 0.979 166 T CA -0.320 61.777 62.100 -0.005 0.000 1.025 166 T CB 0.940 69.815 68.868 0.012 0.000 1.002 166 T HN 0.825 nan 8.240 nan 0.000 0.453 167 V N 4.104 123.987 119.914 -0.051 0.000 2.555 167 V HA 0.331 4.451 4.120 0.000 0.000 0.286 167 V C 0.213 176.296 176.094 -0.019 0.000 1.044 167 V CA -0.284 61.983 62.300 -0.055 0.000 1.026 167 V CB 0.968 32.749 31.823 -0.070 0.000 0.981 167 V HN 0.800 nan 8.190 nan 0.000 0.480 168 Q N 3.369 123.165 119.800 -0.008 0.000 2.337 168 Q HA 0.293 4.633 4.340 0.000 0.000 0.264 168 Q C -0.563 175.450 176.000 0.022 0.000 1.007 168 Q CA -0.370 55.441 55.803 0.013 0.000 0.727 168 Q CB 2.202 30.950 28.738 0.017 0.000 1.256 168 Q HN 0.800 nan 8.270 nan 0.000 0.467 169 Q N 3.540 123.365 119.800 0.042 0.000 2.255 169 Q HA 0.030 4.370 4.340 0.000 0.000 0.280 169 Q C -0.216 175.817 176.000 0.055 0.000 1.068 169 Q CA 0.468 56.304 55.803 0.055 0.000 0.911 169 Q CB 0.505 29.314 28.738 0.118 0.000 1.157 169 Q HN 0.737 nan 8.270 nan 0.000 0.380 170 L N 2.872 124.100 121.223 0.008 0.000 2.731 170 L HA 0.330 4.670 4.340 0.000 0.000 0.240 170 L C -0.189 176.642 176.870 -0.065 0.000 1.120 170 L CA -0.107 54.727 54.840 -0.011 0.000 0.913 170 L CB 0.609 42.664 42.059 -0.006 0.000 1.213 170 L HN 0.603 nan 8.230 nan 0.000 0.515 171 D N 0.407 120.743 120.400 -0.106 0.000 2.542 171 D HA 0.340 4.980 4.640 0.000 0.000 0.252 171 D C -2.415 173.699 176.300 -0.310 0.000 1.222 171 D CA -1.635 52.264 54.000 -0.169 0.000 0.895 171 D CB 2.084 42.827 40.800 -0.096 0.000 1.207 171 D HN -0.195 nan 8.370 nan 0.000 0.558 172 P HA 0.348 nan 4.420 nan 0.000 0.275 172 P C -0.697 176.329 177.300 -0.457 0.000 1.270 172 P CA -0.539 62.216 63.100 -0.575 0.000 0.791 172 P CB 0.715 31.873 31.700 -0.903 0.000 1.089 173 I N -0.992 119.410 120.570 -0.280 0.000 2.722 173 I HA 0.347 4.517 4.170 0.000 0.000 0.295 173 I C -1.202 174.897 176.117 -0.029 0.000 1.161 173 I CA -1.046 60.183 61.300 -0.118 0.000 1.032 173 I CB 1.211 39.186 38.000 -0.041 0.000 1.244 173 I HN 0.135 nan 8.210 nan 0.000 0.421 174 Y N 5.250 125.649 120.300 0.164 0.000 2.316 174 Y HA 0.503 5.053 4.550 0.000 0.000 0.324 174 Y C -0.001 175.954 175.900 0.092 0.000 1.267 174 Y CA -0.604 57.569 58.100 0.122 0.000 1.311 174 Y CB 1.497 40.017 38.460 0.100 0.000 1.267 174 Y HN 0.184 nan 8.280 nan 0.000 0.516 175 V N 3.026 123.114 119.914 0.290 0.000 2.398 175 V HA 0.199 4.319 4.120 0.000 0.000 0.282 175 V C -1.251 174.905 176.094 0.103 0.000 1.014 175 V CA -1.142 61.272 62.300 0.190 0.000 0.838 175 V CB 1.244 33.230 31.823 0.272 0.000 1.018 175 V HN 0.620 nan 8.190 nan 0.000 0.432 176 D N 3.809 124.246 120.400 0.062 0.000 2.325 176 D HA 0.403 5.043 4.640 0.000 0.000 0.251 176 D C 0.013 176.315 176.300 0.004 0.000 1.196 176 D CA 0.231 54.231 54.000 0.000 0.000 0.866 176 D CB 1.578 42.372 40.800 -0.010 0.000 1.101 176 D HN 0.444 nan 8.370 nan 0.000 0.476 177 V N 0.293 120.197 119.914 -0.017 0.000 2.513 177 V HA 0.776 4.896 4.120 0.000 0.000 0.299 177 V C 0.210 176.297 176.094 -0.012 0.000 1.035 177 V CA -0.987 61.307 62.300 -0.010 0.000 0.889 177 V CB 1.539 33.357 31.823 -0.009 0.000 0.988 177 V HN 0.555 nan 8.190 nan 0.000 0.440 178 T N 1.798 116.350 114.554 -0.004 0.000 2.792 178 T HA 0.758 5.108 4.350 0.000 0.000 0.280 178 T C -0.681 174.027 174.700 0.012 0.000 0.990 178 T CA -0.626 61.474 62.100 0.000 0.000 0.960 178 T CB 1.853 70.718 68.868 -0.004 0.000 0.939 178 T HN 0.736 nan 8.240 nan 0.000 0.439 179 Q N 1.792 121.605 119.800 0.021 0.000 2.456 179 Q HA 0.474 4.814 4.340 0.000 0.000 0.283 179 Q C -2.979 173.037 176.000 0.026 0.000 1.084 179 Q CA -2.265 53.556 55.803 0.031 0.000 0.801 179 Q CB 2.413 31.183 28.738 0.052 0.000 1.434 179 Q HN 0.439 nan 8.270 nan 0.000 0.419 180 P HA 0.114 nan 4.420 nan 0.000 0.271 180 P C 0.354 177.666 177.300 0.020 0.000 1.220 180 P CA 0.372 63.482 63.100 0.017 0.000 0.768 180 P CB 0.706 32.415 31.700 0.015 0.000 0.848 181 S N 1.794 117.503 115.700 0.015 0.000 2.422 181 S HA -0.256 4.214 4.470 0.000 0.000 0.241 181 S C 1.884 176.492 174.600 0.013 0.000 1.076 181 S CA 2.427 60.636 58.200 0.015 0.000 1.066 181 S CB -1.172 62.033 63.200 0.008 0.000 0.890 181 S HN 0.737 nan 8.310 nan 0.000 0.465 182 T N 0.698 115.258 114.554 0.010 0.000 2.701 182 T HA 0.034 4.384 4.350 0.000 0.000 0.263 182 T C 1.974 176.679 174.700 0.008 0.000 1.040 182 T CA 1.228 63.332 62.100 0.005 0.000 1.147 182 T CB -0.789 68.082 68.868 0.004 0.000 0.865 182 T HN 0.383 nan 8.240 nan 0.000 0.426 183 A N 1.775 124.606 122.820 0.018 0.000 1.948 183 A HA 0.017 4.337 4.320 0.000 0.000 0.220 183 A C 2.374 179.980 177.584 0.037 0.000 1.177 183 A CA 1.880 53.934 52.037 0.028 0.000 0.636 183 A CB -0.995 18.028 19.000 0.038 0.000 0.815 183 A HN 0.536 nan 8.150 nan 0.000 0.449 184 L N -0.920 120.333 121.223 0.049 0.000 2.093 184 L HA -0.046 4.294 4.340 0.000 0.000 0.208 184 L C 2.168 179.036 176.870 -0.004 0.000 1.085 184 L CA 1.990 56.875 54.840 0.075 0.000 0.755 184 L CB -0.689 41.426 42.059 0.095 0.000 0.904 184 L HN 0.333 nan 8.230 nan 0.000 0.435 185 L N -0.090 121.123 121.223 -0.016 0.000 2.017 185 L HA -0.186 4.154 4.340 0.000 0.000 0.208 185 L C 2.807 179.630 176.870 -0.078 0.000 1.073 185 L CA 2.026 56.838 54.840 -0.047 0.000 0.745 185 L CB -0.657 41.386 42.059 -0.028 0.000 0.894 185 L HN 0.390 nan 8.230 nan 0.000 0.432 186 R N -0.337 120.132 120.500 -0.051 0.000 2.122 186 R HA -0.226 4.114 4.340 0.000 0.000 0.236 186 R C 2.232 178.473 176.300 -0.099 0.000 1.129 186 R CA 2.654 58.722 56.100 -0.053 0.000 0.925 186 R CB -0.648 29.640 30.300 -0.021 0.000 0.850 186 R HN 0.475 nan 8.270 nan 0.000 0.431 187 L N 0.038 121.192 121.223 -0.114 0.000 2.079 187 L HA -0.173 4.167 4.340 0.000 0.000 0.210 187 L C 2.761 179.338 176.870 -0.488 0.000 1.081 187 L CA 1.472 56.182 54.840 -0.216 0.000 0.752 187 L CB -0.695 41.302 42.059 -0.104 0.000 0.896 187 L HN 0.298 nan 8.230 nan 0.000 0.433 188 R N 0.214 120.414 120.500 -0.501 0.000 2.127 188 R HA -0.134 4.206 4.340 0.000 0.000 0.238 188 R C 2.509 178.635 176.300 -0.291 0.000 1.134 188 R CA 1.251 57.049 56.100 -0.504 0.000 0.975 188 R CB -0.165 29.963 30.300 -0.286 0.000 0.865 188 R HN 0.477 nan 8.270 nan 0.000 0.447 189 R N 0.454 120.836 120.500 -0.196 0.000 2.052 189 R HA -0.069 4.271 4.340 0.000 0.000 0.226 189 R C 2.054 178.285 176.300 -0.115 0.000 1.145 189 R CA 1.124 57.151 56.100 -0.122 0.000 0.952 189 R CB -0.303 29.947 30.300 -0.083 0.000 0.847 189 R HN 0.248 nan 8.270 nan 0.000 0.431 190 E N 0.865 120.996 120.200 -0.115 0.000 2.233 190 E HA -0.237 4.113 4.350 0.000 0.000 0.199 190 E C 1.817 178.368 176.600 -0.082 0.000 1.004 190 E CA 1.073 57.426 56.400 -0.079 0.000 0.819 190 E CB -0.081 29.583 29.700 -0.060 0.000 0.738 190 E HN 0.121 nan 8.360 nan 0.000 0.478 191 L N 0.213 121.348 121.223 -0.145 0.000 2.049 191 L HA 0.036 4.376 4.340 0.000 0.000 0.203 191 L C 2.173 179.002 176.870 -0.068 0.000 1.074 191 L CA 1.798 56.573 54.840 -0.108 0.000 0.749 191 L CB -0.588 41.356 42.059 -0.193 0.000 0.907 191 L HN 0.016 nan 8.230 nan 0.000 0.439 192 A N -0.698 122.071 122.820 -0.085 0.000 1.978 192 A HA -0.223 4.097 4.320 0.000 0.000 0.220 192 A C 2.375 179.938 177.584 -0.035 0.000 1.170 192 A CA 2.216 54.221 52.037 -0.053 0.000 0.636 192 A CB -1.055 17.910 19.000 -0.058 0.000 0.810 192 A HN 0.691 nan 8.150 nan 0.000 0.448 193 S N -1.912 113.766 115.700 -0.037 0.000 2.310 193 S HA 0.391 4.861 4.470 0.000 0.000 0.201 193 S C 1.510 176.101 174.600 -0.015 0.000 1.032 193 S CA 1.473 59.659 58.200 -0.024 0.000 0.993 193 S CB -0.517 62.669 63.200 -0.024 0.000 0.970 193 S HN 1.385 nan 8.310 nan 0.000 0.446 194 G N -0.457 108.336 108.800 -0.012 0.000 4.554 194 G HA2 0.039 3.999 3.960 0.000 0.000 0.210 194 G HA3 0.039 3.999 3.960 0.000 0.000 0.210 194 G C 0.728 175.630 174.900 0.004 0.000 0.674 194 G CA 0.331 45.430 45.100 -0.002 0.000 0.801 194 G HN 0.450 nan 8.290 nan 0.000 0.555 195 Q N -0.382 119.418 119.800 -0.001 0.000 2.515 195 Q HA 0.064 4.404 4.340 0.000 0.000 0.215 195 Q C 0.032 176.043 176.000 0.018 0.000 0.983 195 Q CA 0.727 56.534 55.803 0.006 0.000 0.905 195 Q CB -0.082 28.656 28.738 -0.000 0.000 0.961 195 Q HN 0.317 nan 8.270 nan 0.000 0.503 196 L N 0.449 121.685 121.223 0.021 0.000 2.362 196 L HA 0.269 4.609 4.340 0.000 0.000 0.271 196 L C -0.643 176.258 176.870 0.052 0.000 1.002 196 L CA -0.337 54.531 54.840 0.047 0.000 0.818 196 L CB 2.066 44.159 42.059 0.058 0.000 1.298 196 L HN -0.056 nan 8.230 nan 0.000 0.420 197 E N 2.663 122.901 120.200 0.063 0.000 1.795 197 E HA 0.065 4.415 4.350 0.000 0.000 0.261 197 E C -0.074 176.565 176.600 0.064 0.000 1.238 197 E CA -0.209 56.224 56.400 0.056 0.000 1.001 197 E CB 0.046 29.779 29.700 0.055 0.000 1.065 197 E HN 0.259 nan 8.360 nan 0.000 0.418 198 R N 2.259 122.793 120.500 0.056 0.000 2.501 198 R HA -0.110 4.230 4.340 0.000 0.000 0.319 198 R C 0.596 176.927 176.300 0.053 0.000 0.913 198 R CA 0.347 56.483 56.100 0.061 0.000 1.104 198 R CB 0.341 30.667 30.300 0.043 0.000 0.901 198 R HN 0.564 nan 8.270 nan 0.000 0.407 199 A N 3.785 126.640 122.820 0.058 0.000 1.956 199 A HA 0.275 4.595 4.320 0.000 0.000 0.212 199 A C 0.821 178.423 177.584 0.030 0.000 1.188 199 A CA 1.076 53.134 52.037 0.035 0.000 0.675 199 A CB 0.335 19.345 19.000 0.017 0.000 0.845 199 A HN 0.794 nan 8.150 nan 0.000 0.455 200 G N -1.872 106.954 108.800 0.042 0.000 2.645 200 G HA2 0.409 4.369 3.960 0.000 0.000 0.292 200 G HA3 0.409 4.369 3.960 0.000 0.000 0.292 200 G C -0.759 174.169 174.900 0.048 0.000 1.415 200 G CA 0.150 45.272 45.100 0.037 0.000 0.785 200 G HN -0.124 nan 8.290 nan 0.000 0.483 201 D N -0.674 119.750 120.400 0.040 0.000 2.254 201 D HA -0.135 4.505 4.640 0.000 0.000 0.201 201 D C 1.387 177.719 176.300 0.054 0.000 0.998 201 D CA 1.936 55.960 54.000 0.039 0.000 0.885 201 D CB 0.341 41.160 40.800 0.032 0.000 0.915 201 D HN 0.309 nan 8.370 nan 0.000 0.460 202 N N -1.621 117.125 118.700 0.077 0.000 2.110 202 N HA 0.268 5.008 4.740 0.000 0.000 0.230 202 N C -1.438 174.208 175.510 0.225 0.000 1.353 202 N CA 0.077 53.203 53.050 0.125 0.000 0.807 202 N CB 0.821 39.370 38.487 0.104 0.000 1.244 202 N HN 0.050 nan 8.380 nan 0.000 0.504 203 A N -0.158 122.759 122.820 0.162 0.000 2.380 203 A HA 0.918 5.238 4.320 0.000 0.000 0.315 203 A C -0.724 176.952 177.584 0.153 0.000 1.101 203 A CA -0.445 51.672 52.037 0.133 0.000 0.771 203 A CB 1.322 20.316 19.000 -0.011 0.000 1.287 203 A HN 0.198 nan 8.150 nan 0.000 0.436 204 A N 0.991 123.901 122.820 0.149 0.000 2.320 204 A HA 0.673 4.993 4.320 0.000 0.000 0.334 204 A C -0.119 177.490 177.584 0.040 0.000 1.147 204 A CA -0.670 51.460 52.037 0.155 0.000 0.820 204 A CB 0.582 19.762 19.000 0.301 0.000 1.218 204 A HN 0.754 nan 8.150 nan 0.000 0.482 205 K N 0.401 120.832 120.400 0.051 0.000 2.326 205 K HA 0.504 4.824 4.320 0.000 0.000 0.275 205 K C -0.902 175.728 176.600 0.051 0.000 1.018 205 K CA -0.004 56.303 56.287 0.034 0.000 0.962 205 K CB 0.958 33.488 32.500 0.050 0.000 0.953 205 K HN 0.409 nan 8.250 nan 0.000 0.475 206 V N 0.926 120.875 119.914 0.058 0.000 3.087 206 V HA 0.288 4.408 4.120 0.000 0.000 0.306 206 V C -0.666 175.604 176.094 0.292 0.000 1.187 206 V CA -1.022 61.358 62.300 0.132 0.000 0.999 206 V CB 2.222 34.096 31.823 0.085 0.000 1.049 206 V HN 0.963 nan 8.190 nan 0.000 0.431 207 S N 2.344 118.214 115.700 0.283 0.000 2.607 207 S HA 0.901 5.371 4.470 0.000 0.000 0.303 207 S C -1.118 173.597 174.600 0.193 0.000 1.086 207 S CA -0.694 57.664 58.200 0.264 0.000 0.995 207 S CB 2.082 65.371 63.200 0.148 0.000 1.084 207 S HN 0.791 nan 8.310 nan 0.000 0.507 208 L N 1.024 122.214 121.223 -0.055 0.000 2.346 208 L HA 0.658 4.998 4.340 0.000 0.000 0.276 208 L C -0.605 176.228 176.870 -0.062 0.000 1.006 208 L CA -0.469 54.234 54.840 -0.229 0.000 0.817 208 L CB 1.621 43.099 42.059 -0.968 0.000 1.272 208 L HN 0.923 nan 8.230 nan 0.000 0.421 209 K N 5.346 125.749 120.400 0.005 0.000 2.449 209 K HA 0.472 4.792 4.320 0.000 0.000 0.257 209 K C -0.750 175.892 176.600 0.071 0.000 0.989 209 K CA -0.594 55.719 56.287 0.043 0.000 0.916 209 K CB 0.664 33.189 32.500 0.043 0.000 1.136 209 K HN 0.704 nan 8.250 nan 0.000 0.439 210 L N 2.248 123.502 121.223 0.052 0.000 2.472 210 L HA -0.051 4.289 4.340 0.000 0.000 0.273 210 L C 1.897 178.827 176.870 0.100 0.000 1.254 210 L CA 0.338 55.214 54.840 0.061 0.000 0.823 210 L CB 0.280 42.372 42.059 0.054 0.000 1.096 210 L HN 0.778 nan 8.230 nan 0.000 0.521 211 E N 0.531 120.795 120.200 0.107 0.000 2.110 211 E HA -0.256 4.094 4.350 0.000 0.000 0.193 211 E C 1.456 178.112 176.600 0.095 0.000 0.988 211 E CA 1.705 58.188 56.400 0.139 0.000 0.804 211 E CB 0.100 29.886 29.700 0.144 0.000 0.745 211 E HN 0.881 nan 8.360 nan 0.000 0.458 212 D N -1.429 119.010 120.400 0.064 0.000 2.178 212 D HA -0.069 4.571 4.640 0.000 0.000 0.202 212 D C 1.446 177.765 176.300 0.031 0.000 0.974 212 D CA 1.538 55.564 54.000 0.043 0.000 0.841 212 D CB -0.109 40.709 40.800 0.031 0.000 0.953 212 D HN 0.355 nan 8.370 nan 0.000 0.478 213 G N -0.744 108.075 108.800 0.031 0.000 2.367 213 G HA2 -0.176 3.784 3.960 0.000 0.000 0.181 213 G HA3 -0.176 3.784 3.960 0.000 0.000 0.181 213 G C 0.323 175.230 174.900 0.011 0.000 1.000 213 G CA 0.140 45.246 45.100 0.011 0.000 0.693 213 G HN 0.821 nan 8.290 nan 0.000 0.480 214 S N 0.126 115.837 115.700 0.018 0.000 2.579 214 S HA 0.559 5.029 4.470 0.000 0.000 0.275 214 S C 0.109 174.722 174.600 0.023 0.000 1.345 214 S CA 0.205 58.414 58.200 0.014 0.000 1.031 214 S CB 1.879 65.086 63.200 0.011 0.000 0.892 214 S HN 0.542 nan 8.310 nan 0.000 0.529 215 Q N 1.497 121.304 119.800 0.012 0.000 2.294 215 Q HA 0.274 4.614 4.340 0.000 0.000 0.257 215 Q C -1.258 174.757 176.000 0.025 0.000 0.955 215 Q CA -0.413 55.403 55.803 0.022 0.000 0.936 215 Q CB 0.328 29.071 28.738 0.008 0.000 1.188 215 Q HN 0.717 nan 8.270 nan 0.000 0.420 216 Y N 7.609 127.856 120.300 -0.088 0.000 2.569 216 Y HA 0.117 4.667 4.550 0.000 0.000 0.332 216 Y C -1.410 174.441 175.900 -0.081 0.000 1.120 216 Y CA -1.542 56.490 58.100 -0.113 0.000 1.416 216 Y CB 0.807 39.135 38.460 -0.220 0.000 1.210 216 Y HN 0.703 nan 8.280 nan 0.000 0.528 217 P HA -0.231 nan 4.420 nan 0.000 0.217 217 P C -0.112 177.057 177.300 -0.218 0.000 1.148 217 P CA 1.507 64.395 63.100 -0.353 0.000 0.834 217 P CB 0.412 31.864 31.700 -0.413 0.000 0.783 218 L N -1.038 120.046 121.223 -0.231 0.000 2.365 218 L HA 0.426 4.766 4.340 0.000 0.000 0.267 218 L C 0.667 177.740 176.870 0.338 0.000 1.033 218 L CA -0.987 53.943 54.840 0.149 0.000 0.802 218 L CB 1.062 43.284 42.059 0.272 0.000 1.267 218 L HN -0.146 nan 8.230 nan 0.000 0.457 219 E N -0.570 119.804 120.200 0.291 0.000 2.238 219 E HA 0.623 4.973 4.350 0.000 0.000 0.267 219 E C -0.939 175.868 176.600 0.344 0.000 0.887 219 E CA -0.545 56.055 56.400 0.334 0.000 0.769 219 E CB 2.069 31.883 29.700 0.189 0.000 1.187 219 E HN 0.658 nan 8.360 nan 0.000 0.416 220 G N 2.483 111.493 108.800 0.350 0.000 2.714 220 G HA2 0.464 4.424 3.960 0.000 0.000 0.292 220 G HA3 0.464 4.424 3.960 0.000 0.000 0.292 220 G C -1.021 173.693 174.900 -0.310 0.000 1.308 220 G CA -0.887 44.112 45.100 -0.169 0.000 0.964 220 G HN 0.470 nan 8.290 nan 0.000 0.484 221 R N -0.494 119.817 120.500 -0.316 0.000 2.404 221 R HA 0.385 4.725 4.340 0.000 0.000 0.291 221 R C -1.117 174.995 176.300 -0.313 0.000 1.025 221 R CA -0.737 55.228 56.100 -0.224 0.000 0.991 221 R CB 1.789 32.015 30.300 -0.123 0.000 1.053 221 R HN 0.259 nan 8.270 nan 0.000 0.479 222 L N 3.409 124.462 121.223 -0.283 0.000 2.335 222 L HA 0.215 4.555 4.340 0.000 0.000 0.268 222 L C -0.262 176.311 176.870 -0.496 0.000 1.037 222 L CA -0.252 54.353 54.840 -0.391 0.000 0.895 222 L CB 0.771 42.578 42.059 -0.420 0.000 1.266 222 L HN 0.485 nan 8.230 nan 0.000 0.439 223 E N 3.812 123.819 120.200 -0.323 0.000 2.376 223 E HA -0.024 4.326 4.350 0.000 0.000 0.266 223 E C -0.027 176.373 176.600 -0.334 0.000 1.009 223 E CA 0.271 56.537 56.400 -0.223 0.000 0.902 223 E CB 0.663 30.307 29.700 -0.092 0.000 0.972 223 E HN 0.539 nan 8.360 nan 0.000 0.439 224 F N 0.642 120.581 119.950 -0.019 0.000 2.776 224 F HA -0.020 4.507 4.527 0.000 0.000 0.300 224 F C 1.669 177.455 175.800 -0.023 0.000 1.116 224 F CA 0.013 58.002 58.000 -0.019 0.000 1.375 224 F CB 0.363 39.356 39.000 -0.012 0.000 1.109 224 F HN 0.210 nan 8.300 nan 0.000 0.585 225 S N 1.718 117.478 115.700 0.100 0.000 2.525 225 S HA 0.055 4.525 4.470 0.000 0.000 0.285 225 S C 0.142 174.749 174.600 0.012 0.000 1.283 225 S CA -0.806 57.424 58.200 0.049 0.000 1.072 225 S CB -0.098 63.112 63.200 0.016 0.000 0.867 225 S HN 0.391 nan 8.310 nan 0.000 0.492 226 E N 3.617 123.828 120.200 0.018 0.000 2.392 226 E HA 0.216 4.566 4.350 0.000 0.000 0.264 226 E C 0.235 176.814 176.600 -0.035 0.000 1.024 226 E CA -0.542 55.855 56.400 -0.004 0.000 0.903 226 E CB 0.797 30.500 29.700 0.005 0.000 0.963 226 E HN 0.260 nan 8.360 nan 0.000 0.432 227 V N 1.642 121.521 119.914 -0.058 0.000 3.455 227 V HA 0.163 4.283 4.120 0.000 0.000 0.250 227 V C 0.081 176.138 176.094 -0.062 0.000 1.230 227 V CA 1.103 63.354 62.300 -0.081 0.000 1.105 227 V CB 0.205 31.948 31.823 -0.134 0.000 0.850 227 V HN 0.890 nan 8.190 nan 0.000 0.461 228 S N -1.067 114.605 115.700 -0.047 0.000 2.565 228 S HA 0.682 5.152 4.470 0.000 0.000 0.274 228 S C -1.437 173.149 174.600 -0.023 0.000 1.144 228 S CA -0.601 57.578 58.200 -0.035 0.000 0.849 228 S CB 1.998 65.174 63.200 -0.040 0.000 1.103 228 S HN -0.048 nan 8.310 nan 0.000 0.455 229 V N 1.462 121.366 119.914 -0.017 0.000 2.876 229 V HA 0.586 4.706 4.120 0.000 0.000 0.312 229 V C -1.025 175.063 176.094 -0.010 0.000 1.085 229 V CA -0.702 61.592 62.300 -0.011 0.000 0.945 229 V CB 2.011 33.830 31.823 -0.007 0.000 1.017 229 V HN 1.026 nan 8.190 nan 0.000 0.428 230 D N 2.056 122.452 120.400 -0.007 0.000 2.499 230 D HA 0.230 4.870 4.640 0.000 0.000 0.225 230 D C 0.923 177.220 176.300 -0.005 0.000 1.124 230 D CA -0.288 53.708 54.000 -0.007 0.000 0.938 230 D CB 1.267 42.063 40.800 -0.006 0.000 1.014 230 D HN 0.585 nan 8.370 nan 0.000 0.517 231 E N 1.174 121.371 120.200 -0.005 0.000 2.253 231 E HA -0.179 4.171 4.350 0.000 0.000 0.202 231 E C 1.849 178.447 176.600 -0.004 0.000 1.014 231 E CA 1.297 57.695 56.400 -0.004 0.000 0.823 231 E CB -0.074 29.623 29.700 -0.005 0.000 0.736 231 E HN 0.620 nan 8.360 nan 0.000 0.478 232 G N 0.229 109.026 108.800 -0.004 0.000 2.616 232 G HA2 -0.269 3.691 3.960 0.000 0.000 0.215 232 G HA3 -0.269 3.691 3.960 0.000 0.000 0.215 232 G C 1.684 176.582 174.900 -0.003 0.000 1.284 232 G CA 1.670 46.768 45.100 -0.003 0.000 0.823 232 G HN 0.442 nan 8.290 nan 0.000 0.569 233 T N -1.695 112.858 114.554 -0.003 0.000 3.007 233 T HA 0.271 4.621 4.350 0.000 0.000 0.270 233 T C 2.046 176.745 174.700 -0.001 0.000 1.107 233 T CA 1.156 63.255 62.100 -0.002 0.000 1.118 233 T CB -0.309 68.557 68.868 -0.003 0.000 0.889 233 T HN 1.653 nan 8.240 nan 0.000 0.506 234 G N 0.678 109.478 108.800 -0.001 0.000 2.168 234 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 234 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 234 G C 0.272 175.172 174.900 0.001 0.000 0.977 234 G CA 0.286 45.386 45.100 -0.000 0.000 0.659 234 G HN 0.756 nan 8.290 nan 0.000 0.533 235 S N -0.744 114.957 115.700 0.001 0.000 2.585 235 S HA 0.557 5.027 4.470 0.000 0.000 0.273 235 S C 0.587 175.188 174.600 0.002 0.000 1.339 235 S CA -0.064 58.138 58.200 0.003 0.000 1.028 235 S CB 1.985 65.186 63.200 0.001 0.000 0.906 235 S HN 0.706 nan 8.310 nan 0.000 0.528 236 V N 1.937 121.855 119.914 0.006 0.000 2.769 236 V HA 0.555 4.675 4.120 0.000 0.000 0.312 236 V C 0.148 176.242 176.094 -0.001 0.000 1.058 236 V CA -0.671 61.632 62.300 0.005 0.000 0.952 236 V CB 2.069 33.903 31.823 0.018 0.000 1.019 236 V HN 0.837 nan 8.190 nan 0.000 0.445 237 T N 4.923 119.469 114.554 -0.014 0.000 2.840 237 T HA 0.682 5.032 4.350 0.000 0.000 0.287 237 T C -0.462 174.209 174.700 -0.049 0.000 0.991 237 T CA -0.165 61.917 62.100 -0.029 0.000 0.964 237 T CB 0.639 69.485 68.868 -0.037 0.000 0.954 237 T HN 0.603 nan 8.240 nan 0.000 0.438 238 I N 0.580 121.115 120.570 -0.058 0.000 2.957 238 I HA 0.752 4.922 4.170 0.000 0.000 0.310 238 I C -0.381 175.657 176.117 -0.133 0.000 1.063 238 I CA -1.464 59.778 61.300 -0.096 0.000 1.033 238 I CB 2.034 39.979 38.000 -0.092 0.000 1.230 238 I HN 0.244 nan 8.210 nan 0.000 0.447 239 R N 2.181 122.572 120.500 -0.181 0.000 2.562 239 R HA 0.785 5.125 4.340 0.000 0.000 0.298 239 R C -0.884 175.340 176.300 -0.127 0.000 0.961 239 R CA -0.791 55.201 56.100 -0.180 0.000 0.881 239 R CB 2.181 32.239 30.300 -0.403 0.000 1.159 239 R HN 0.879 nan 8.270 nan 0.000 0.450 240 A N 2.425 125.206 122.820 -0.066 0.000 2.312 240 A HA 0.581 4.901 4.320 0.000 0.000 0.326 240 A C -0.605 176.913 177.584 -0.111 0.000 1.172 240 A CA -0.617 51.299 52.037 -0.202 0.000 0.821 240 A CB 1.301 20.150 19.000 -0.253 0.000 1.166 240 A HN 0.444 nan 8.150 nan 0.000 0.493 241 V N 2.717 122.456 119.914 -0.291 0.000 2.326 241 V HA 0.428 4.548 4.120 0.000 0.000 0.281 241 V C -1.129 174.739 176.094 -0.377 0.000 1.015 241 V CA -0.153 62.039 62.300 -0.179 0.000 0.823 241 V CB 0.004 31.811 31.823 -0.026 0.000 1.009 241 V HN 0.682 nan 8.190 nan 0.000 0.436 242 F N 5.108 124.998 119.950 -0.100 0.000 2.458 242 F HA 0.653 5.180 4.527 0.000 0.000 0.330 242 F C -2.243 173.469 175.800 -0.145 0.000 1.082 242 F CA -2.798 55.127 58.000 -0.125 0.000 0.995 242 F CB 1.740 40.606 39.000 -0.223 0.000 1.170 242 F HN 0.264 nan 8.300 nan 0.000 0.478 243 P HA 0.182 nan 4.420 nan 0.000 0.279 243 P C -0.875 176.497 177.300 0.120 0.000 1.239 243 P CA -0.164 62.975 63.100 0.065 0.000 0.789 243 P CB 0.571 32.326 31.700 0.091 0.000 0.933 244 N N 2.610 121.338 118.700 0.046 0.000 2.687 244 N HA 0.183 4.923 4.740 0.000 0.000 0.275 244 N C -1.958 173.573 175.510 0.034 0.000 1.789 244 N CA -1.613 51.481 53.050 0.074 0.000 0.806 244 N CB 0.499 38.986 38.487 0.001 0.000 1.256 244 N HN 0.158 nan 8.380 nan 0.000 0.500 245 P HA 0.044 nan 4.420 nan 0.000 0.229 245 P C -0.272 177.032 177.300 0.007 0.000 1.160 245 P CA 0.886 63.990 63.100 0.008 0.000 0.777 245 P CB 0.467 32.169 31.700 0.004 0.000 0.814 246 N N -0.184 118.528 118.700 0.020 0.000 2.235 246 N HA 0.026 4.766 4.740 0.000 0.000 0.231 246 N C 0.354 175.875 175.510 0.019 0.000 1.177 246 N CA -0.283 52.773 53.050 0.010 0.000 0.874 246 N CB -0.704 37.782 38.487 -0.002 0.000 1.097 246 N HN 0.012 nan 8.380 nan 0.000 0.518 247 N N 1.469 120.184 118.700 0.026 0.000 2.693 247 N HA -0.201 4.539 4.740 0.000 0.000 0.249 247 N C 0.441 175.971 175.510 0.034 0.000 1.119 247 N CA 0.614 53.678 53.050 0.023 0.000 0.717 247 N CB -0.434 38.059 38.487 0.010 0.000 1.071 247 N HN 0.521 nan 8.380 nan 0.000 0.555 248 E N -0.293 119.947 120.200 0.067 0.000 2.153 248 E HA -0.080 4.270 4.350 0.000 0.000 0.194 248 E C 0.531 177.174 176.600 0.072 0.000 0.988 248 E CA 0.726 57.175 56.400 0.081 0.000 0.811 248 E CB 0.149 29.932 29.700 0.139 0.000 0.746 248 E HN 0.436 nan 8.360 nan 0.000 0.466 249 L N 1.812 123.070 121.223 0.058 0.000 2.289 249 L HA 0.352 4.692 4.340 0.000 0.000 0.285 249 L C -0.275 176.581 176.870 -0.022 0.000 1.049 249 L CA -0.323 54.508 54.840 -0.015 0.000 0.804 249 L CB 0.991 42.988 42.059 -0.104 0.000 1.195 249 L HN -0.020 nan 8.230 nan 0.000 0.428 250 L N 3.973 125.175 121.223 -0.034 0.000 2.354 250 L HA 0.567 4.907 4.340 0.000 0.000 0.264 250 L C -2.347 174.495 176.870 -0.047 0.000 1.008 250 L CA -2.122 52.699 54.840 -0.032 0.000 0.819 250 L CB 2.510 44.551 42.059 -0.030 0.000 1.339 250 L HN 0.288 nan 8.230 nan 0.000 0.420 251 P HA 0.076 nan 4.420 nan 0.000 0.265 251 P C 0.611 177.860 177.300 -0.085 0.000 1.187 251 P CA 0.915 63.994 63.100 -0.035 0.000 0.766 251 P CB 0.645 32.338 31.700 -0.012 0.000 0.820 252 G N 1.421 110.152 108.800 -0.115 0.000 2.258 252 G HA2 -0.262 3.698 3.960 0.000 0.000 0.233 252 G HA3 -0.262 3.698 3.960 0.000 0.000 0.233 252 G C 0.248 174.884 174.900 -0.441 0.000 1.006 252 G CA -0.260 44.700 45.100 -0.233 0.000 0.620 252 G HN 0.465 nan 8.290 nan 0.000 0.511 253 M N 1.141 120.565 119.600 -0.293 0.000 2.252 253 M HA 0.393 4.873 4.480 0.000 0.000 0.348 253 M C -0.271 175.876 176.300 -0.254 0.000 1.334 253 M CA 0.304 55.425 55.300 -0.298 0.000 1.071 253 M CB 0.093 32.611 32.600 -0.136 0.000 1.763 253 M HN 0.084 nan 8.290 nan 0.000 0.452 254 F N 3.791 123.732 119.950 -0.015 0.000 2.421 254 F HA 0.458 4.985 4.527 0.000 0.000 0.358 254 F C 0.414 176.189 175.800 -0.041 0.000 1.115 254 F CA -0.805 57.171 58.000 -0.039 0.000 1.160 254 F CB 0.102 39.089 39.000 -0.023 0.000 1.123 254 F HN 0.328 nan 8.300 nan 0.000 0.508 255 V N 0.665 120.621 119.914 0.071 0.000 3.105 255 V HA 0.730 4.850 4.120 0.000 0.000 0.311 255 V C -1.478 174.521 176.094 -0.159 0.000 1.282 255 V CA -0.918 61.411 62.300 0.048 0.000 1.065 255 V CB 2.443 34.276 31.823 0.017 0.000 1.136 255 V HN 0.619 nan 8.190 nan 0.000 0.469 256 H N 0.042 119.140 119.070 0.046 0.000 2.877 256 H HA 0.843 5.399 4.556 0.000 0.000 0.347 256 H C -0.075 175.292 175.328 0.065 0.000 1.042 256 H CA 0.452 56.533 56.048 0.056 0.000 1.276 256 H CB 1.600 31.389 29.762 0.045 0.000 1.681 256 H HN 1.178 nan 8.280 nan 0.000 0.521 257 A N 2.973 125.909 122.820 0.193 0.000 2.331 257 A HA 0.455 4.775 4.320 0.000 0.000 0.283 257 A C -0.401 177.288 177.584 0.175 0.000 1.142 257 A CA -0.667 51.498 52.037 0.213 0.000 0.812 257 A CB 0.434 19.555 19.000 0.201 0.000 1.074 257 A HN 0.769 nan 8.150 nan 0.000 0.497 258 Q N 1.402 121.302 119.800 0.166 0.000 2.333 258 Q HA 0.563 4.903 4.340 0.000 0.000 0.265 258 Q C -1.271 174.800 176.000 0.118 0.000 0.989 258 Q CA -0.116 55.762 55.803 0.125 0.000 0.842 258 Q CB 2.171 30.970 28.738 0.101 0.000 1.262 258 Q HN 0.685 nan 8.270 nan 0.000 0.451 259 L N 2.284 123.569 121.223 0.104 0.000 2.296 259 L HA 0.438 4.778 4.340 0.000 0.000 0.286 259 L C 0.047 176.968 176.870 0.085 0.000 1.023 259 L CA -0.469 54.433 54.840 0.102 0.000 0.812 259 L CB 1.504 43.634 42.059 0.117 0.000 1.223 259 L HN 0.698 nan 8.230 nan 0.000 0.421 260 Q N 1.832 121.680 119.800 0.080 0.000 2.377 260 Q HA 0.472 4.812 4.340 0.000 0.000 0.249 260 Q C 0.281 176.317 176.000 0.060 0.000 1.005 260 Q CA 0.042 55.884 55.803 0.064 0.000 0.912 260 Q CB 0.807 29.581 28.738 0.059 0.000 1.223 260 Q HN 0.802 nan 8.270 nan 0.000 0.459 261 E N 1.058 121.289 120.200 0.051 0.000 2.370 261 E HA 0.508 4.858 4.350 0.000 0.000 0.194 261 E C 1.041 177.659 176.600 0.031 0.000 1.057 261 E CA 0.432 56.858 56.400 0.043 0.000 1.011 261 E CB -0.523 29.201 29.700 0.040 0.000 1.132 261 E HN 2.365 nan 8.360 nan 0.000 0.450 262 G N -1.881 106.938 108.800 0.031 0.000 2.829 262 G HA2 0.289 4.249 3.960 0.000 0.000 0.628 262 G HA3 0.289 4.249 3.960 0.000 0.000 0.628 262 G C 0.221 175.133 174.900 0.021 0.000 1.412 262 G CA -0.157 44.957 45.100 0.024 0.000 0.864 262 G HN 1.519 nan 8.290 nan 0.000 0.544 263 V N -0.530 119.394 119.914 0.017 0.000 2.459 263 V HA 1.018 5.138 4.120 0.000 0.000 0.295 263 V C 0.573 176.674 176.094 0.012 0.000 1.029 263 V CA 0.391 62.700 62.300 0.015 0.000 0.874 263 V CB 0.995 32.826 31.823 0.014 0.000 0.985 263 V HN 2.082 nan 8.190 nan 0.000 0.438 264 K N 2.918 123.325 120.400 0.011 0.000 2.172 264 K HA 0.676 4.996 4.320 0.000 0.000 0.276 264 K C 0.965 177.569 176.600 0.007 0.000 1.013 264 K CA 0.440 56.732 56.287 0.008 0.000 0.913 264 K CB 0.658 33.163 32.500 0.008 0.000 1.055 264 K HN 1.832 nan 8.250 nan 0.000 0.461 265 Q N 0.486 120.290 119.800 0.006 0.000 1.895 265 Q HA 0.198 4.538 4.340 0.000 0.000 0.217 265 Q C 1.300 177.303 176.000 0.005 0.000 1.003 265 Q CA 2.864 58.670 55.803 0.005 0.000 0.871 265 Q CB -0.980 27.761 28.738 0.004 0.000 0.941 265 Q HN 1.833 nan 8.270 nan 0.000 0.421 266 K N -1.239 119.163 120.400 0.004 0.000 2.616 266 K HA 0.777 5.097 4.320 0.000 0.000 0.255 266 K C -0.672 175.930 176.600 0.004 0.000 0.995 266 K CA 0.069 56.359 56.287 0.004 0.000 0.860 266 K CB 0.971 33.473 32.500 0.004 0.000 1.264 266 K HN 1.542 nan 8.250 nan 0.000 0.451 267 A N 0.474 123.297 122.820 0.004 0.000 2.486 267 A HA 0.983 5.303 4.320 0.000 0.000 0.289 267 A C -0.125 177.461 177.584 0.004 0.000 1.176 267 A CA -0.053 51.986 52.037 0.004 0.000 0.757 267 A CB 0.822 19.824 19.000 0.004 0.000 1.337 267 A HN 2.243 nan 8.150 nan 0.000 0.423 268 I N -0.743 119.829 120.570 0.003 0.000 2.331 268 I HA 0.719 4.889 4.170 0.000 0.000 0.292 268 I C 0.171 176.290 176.117 0.003 0.000 0.998 268 I CA -0.277 61.025 61.300 0.003 0.000 1.267 268 I CB 0.321 38.322 38.000 0.003 0.000 1.386 268 I HN 1.654 nan 8.210 nan 0.000 0.476 269 L N 5.210 126.435 121.223 0.004 0.000 2.426 269 L HA 0.920 5.260 4.340 0.000 0.000 0.255 269 L C 0.700 177.572 176.870 0.003 0.000 1.080 269 L CA -0.457 54.385 54.840 0.004 0.000 0.960 269 L CB -0.051 42.010 42.059 0.004 0.000 1.326 269 L HN 1.879 nan 8.230 nan 0.000 0.441 270 A N 3.510 126.331 122.820 0.003 0.000 2.396 270 A HA 0.671 4.991 4.320 0.000 0.000 0.279 270 A C -2.137 175.449 177.584 0.003 0.000 1.165 270 A CA -1.210 50.829 52.037 0.003 0.000 0.824 270 A CB -0.474 18.527 19.000 0.002 0.000 1.100 270 A HN 0.663 nan 8.150 nan 0.000 0.516 271 P HA 0.246 nan 4.420 nan 0.000 0.266 271 P C 1.162 178.464 177.300 0.002 0.000 1.195 271 P CA 0.703 63.804 63.100 0.002 0.000 0.768 271 P CB 0.601 32.302 31.700 0.002 0.000 0.838 272 Q N 2.062 121.864 119.800 0.003 0.000 2.364 272 Q HA -0.150 4.190 4.340 0.000 0.000 0.209 272 Q C 2.179 178.180 176.000 0.002 0.000 0.977 272 Q CA 2.240 58.045 55.803 0.003 0.000 0.885 272 Q CB -1.700 27.040 28.738 0.003 0.000 0.941 272 Q HN 0.642 nan 8.270 nan 0.000 0.464 273 Q N -0.117 119.684 119.800 0.002 0.000 2.541 273 Q HA 0.348 4.689 4.340 0.000 0.000 0.215 273 Q C 1.624 177.625 176.000 0.001 0.000 0.977 273 Q CA 1.049 56.853 55.803 0.001 0.000 0.934 273 Q CB -0.314 28.425 28.738 0.001 0.000 0.988 273 Q HN 0.980 nan 8.270 nan 0.000 0.521 274 G N -2.051 106.750 108.800 0.002 0.000 4.530 274 G HA2 0.533 4.493 3.960 0.000 0.000 0.284 274 G HA3 0.533 4.493 3.960 0.000 0.000 0.284 274 G C -0.099 174.802 174.900 0.001 0.000 1.008 274 G CA 0.705 45.806 45.100 0.001 0.000 0.770 274 G HN 1.120 nan 8.290 nan 0.000 0.424 275 V N -1.100 118.815 119.914 0.002 0.000 3.007 275 V HA 1.050 5.170 4.120 0.000 0.000 0.311 275 V C -0.151 175.943 176.094 0.002 0.000 1.120 275 V CA -0.330 61.971 62.300 0.002 0.000 0.980 275 V CB 1.813 33.638 31.823 0.002 0.000 1.033 275 V HN 0.562 nan 8.190 nan 0.000 0.429 276 T N 1.064 115.619 114.554 0.001 0.000 2.896 276 T HA 1.020 5.370 4.350 0.000 0.000 0.297 276 T C -0.198 174.503 174.700 0.001 0.000 1.108 276 T CA -0.178 61.923 62.100 0.001 0.000 1.004 276 T CB 1.323 70.191 68.868 0.001 0.000 1.159 276 T HN 2.080 nan 8.240 nan 0.000 0.499 277 R N 1.119 121.620 120.500 0.001 0.000 2.363 277 R HA 0.739 5.079 4.340 0.000 0.000 0.297 277 R C -0.183 176.118 176.300 0.001 0.000 1.208 277 R CA 0.134 56.235 56.100 0.001 0.000 1.121 277 R CB -1.043 29.258 30.300 0.002 0.000 1.124 277 R HN 1.261 nan 8.270 nan 0.000 0.561 278 D N -0.131 120.270 120.400 0.001 0.000 2.341 278 D HA 0.689 5.329 4.640 0.000 0.000 0.245 278 D C 1.597 177.897 176.300 0.000 0.000 1.106 278 D CA 0.454 54.455 54.000 0.000 0.000 0.905 278 D CB 1.084 41.884 40.800 0.000 0.000 1.202 278 D HN 2.189 nan 8.370 nan 0.000 0.426 279 L N -1.776 119.447 121.223 0.000 0.000 4.429 279 L HA 0.226 4.566 4.340 0.000 0.000 0.422 279 L C 2.081 178.952 176.870 0.000 0.000 1.149 279 L CA 2.287 57.127 54.840 0.000 0.000 0.972 279 L CB -3.050 39.009 42.059 -0.000 0.000 2.059 279 L HN 2.830 nan 8.230 nan 0.000 0.870 280 K N -2.654 117.746 120.400 0.001 0.000 3.244 280 K HA 0.387 4.707 4.320 0.000 0.000 0.270 280 K C 1.503 178.103 176.600 0.001 0.000 1.016 280 K CA 2.546 58.834 56.287 0.001 0.000 0.754 280 K CB -2.322 30.178 32.500 0.001 0.000 1.326 280 K HN 3.200 nan 8.250 nan 0.000 0.465 281 G N -2.408 106.392 108.800 0.001 0.000 4.371 281 G HA2 0.547 4.507 3.960 0.000 0.000 0.160 281 G HA3 0.547 4.507 3.960 0.000 0.000 0.160 281 G C 0.777 175.677 174.900 0.001 0.000 1.271 281 G CA 0.852 45.952 45.100 0.001 0.000 0.982 281 G HN 2.008 nan 8.290 nan 0.000 0.318 282 Q N 0.428 120.228 119.800 0.000 0.000 2.283 282 Q HA 0.610 4.950 4.340 0.000 0.000 0.301 282 Q C 0.231 176.231 176.000 0.001 0.000 1.063 282 Q CA 0.741 56.545 55.803 0.000 0.000 0.952 282 Q CB 0.033 28.771 28.738 0.000 0.000 1.166 282 Q HN 2.029 nan 8.270 nan 0.000 0.381 283 A N 2.471 125.291 122.820 0.001 0.000 2.260 283 A HA 0.824 5.144 4.320 0.000 0.000 0.314 283 A C 0.508 178.093 177.584 0.001 0.000 1.257 283 A CA 0.388 52.425 52.037 0.001 0.000 0.871 283 A CB 0.422 19.422 19.000 0.001 0.000 1.166 283 A HN 1.654 nan 8.150 nan 0.000 0.522 284 T N 0.480 115.034 114.554 0.001 0.000 2.861 284 T HA 0.805 5.155 4.350 0.000 0.000 0.287 284 T C -0.229 174.472 174.700 0.001 0.000 1.003 284 T CA -0.039 62.061 62.100 0.001 0.000 0.977 284 T CB 1.259 70.127 68.868 0.001 0.000 0.996 284 T HN 1.817 nan 8.240 nan 0.000 0.448 285 A N 0.727 123.547 122.820 0.001 0.000 2.430 285 A HA 1.042 5.362 4.320 0.000 0.000 0.300 285 A C -0.538 177.047 177.584 0.001 0.000 1.124 285 A CA -0.238 51.800 52.037 0.001 0.000 0.766 285 A CB 0.805 19.806 19.000 0.001 0.000 1.328 285 A HN 2.223 nan 8.150 nan 0.000 0.424 286 L N 0.162 121.386 121.223 0.001 0.000 2.372 286 L HA 0.901 5.241 4.340 0.000 0.000 0.273 286 L C -0.194 176.677 176.870 0.001 0.000 0.989 286 L CA -0.276 54.564 54.840 0.001 0.000 0.841 286 L CB 0.180 42.239 42.059 0.001 0.000 1.225 286 L HN 1.938 nan 8.230 nan 0.000 0.414 287 V N 1.718 121.633 119.914 0.001 0.000 3.074 287 V HA 0.978 5.098 4.120 0.000 0.000 0.314 287 V C 0.281 176.375 176.094 0.001 0.000 1.117 287 V CA -0.530 61.771 62.300 0.001 0.000 1.014 287 V CB 1.903 33.727 31.823 0.001 0.000 1.057 287 V HN 2.129 nan 8.190 nan 0.000 0.438 288 V N 2.084 121.998 119.914 0.001 0.000 2.370 288 V HA 0.742 4.862 4.120 0.000 0.000 0.283 288 V C 0.325 176.419 176.094 0.001 0.000 1.023 288 V CA -0.247 62.053 62.300 0.001 0.000 0.857 288 V CB 0.506 32.329 31.823 0.001 0.000 0.985 288 V HN 1.572 nan 8.190 nan 0.000 0.443 289 N N 2.980 121.681 118.700 0.000 0.000 2.294 289 N HA 0.543 5.283 4.740 0.000 0.000 0.248 289 N C 1.590 177.101 175.510 0.000 0.000 1.300 289 N CA 0.467 53.517 53.050 0.000 0.000 0.925 289 N CB 0.644 39.131 38.487 0.000 0.000 1.188 289 N HN 1.849 nan 8.380 nan 0.000 0.512 290 A N -1.482 121.338 122.820 0.000 0.000 2.019 290 A HA 0.146 4.466 4.320 0.000 0.000 0.219 290 A C 2.331 179.915 177.584 0.000 0.000 1.164 290 A CA 2.451 54.488 52.037 0.000 0.000 0.644 290 A CB -1.135 17.866 19.000 0.000 0.000 0.805 290 A HN 1.328 nan 8.150 nan 0.000 0.449 291 Q N -1.138 118.662 119.800 0.000 0.000 2.291 291 Q HA 0.337 4.677 4.340 0.000 0.000 0.211 291 Q C 0.877 176.877 176.000 0.000 0.000 0.925 291 Q CA 1.638 57.441 55.803 0.000 0.000 0.949 291 Q CB -2.239 26.499 28.738 0.000 0.000 1.015 291 Q HN 1.937 nan 8.270 nan 0.000 0.477 292 N N -2.388 116.313 118.700 0.000 0.000 2.678 292 N HA -0.119 4.621 4.740 0.000 0.000 0.250 292 N C 0.470 175.980 175.510 0.000 0.000 1.136 292 N CA 2.118 55.168 53.050 0.000 0.000 0.757 292 N CB -2.507 35.980 38.487 0.000 0.000 1.135 292 N HN 1.618 nan 8.380 nan 0.000 0.565 293 K N -0.598 119.802 120.400 0.000 0.000 2.164 293 K HA 1.015 5.335 4.320 0.000 0.000 0.258 293 K C 0.466 177.066 176.600 0.000 0.000 0.951 293 K CA 0.137 56.424 56.287 0.000 0.000 0.844 293 K CB 0.967 33.467 32.500 0.000 0.000 1.099 293 K HN 1.869 nan 8.250 nan 0.000 0.435 294 V N 0.448 120.362 119.914 0.000 0.000 2.649 294 V HA 0.743 4.863 4.120 0.000 0.000 0.292 294 V C 0.437 176.531 176.094 0.000 0.000 1.055 294 V CA 0.274 62.574 62.300 0.000 0.000 1.023 294 V CB 0.483 32.306 31.823 0.000 0.000 0.992 294 V HN 1.236 nan 8.190 nan 0.000 0.480 295 E N 2.149 122.349 120.200 0.000 0.000 2.355 295 E HA 0.976 5.326 4.350 0.000 0.000 0.261 295 E C -0.653 175.947 176.600 0.000 0.000 0.943 295 E CA -0.170 56.230 56.400 0.000 0.000 0.806 295 E CB 1.708 31.408 29.700 0.000 0.000 1.286 295 E HN 2.514 nan 8.360 nan 0.000 0.424 296 L N 0.252 121.475 121.223 0.000 0.000 2.401 296 L HA 0.950 5.290 4.340 0.000 0.000 0.263 296 L C 0.336 177.206 176.870 0.000 0.000 1.004 296 L CA -0.224 54.616 54.840 0.000 0.000 0.881 296 L CB 0.000 42.060 42.059 0.000 0.000 1.219 296 L HN 1.308 nan 8.230 nan 0.000 0.441 297 R N 2.158 122.658 120.500 0.000 0.000 2.514 297 R HA 0.955 5.295 4.340 0.000 0.000 0.301 297 R C -0.115 176.185 176.300 0.000 0.000 0.962 297 R CA 0.106 56.206 56.100 0.000 0.000 0.882 297 R CB 0.983 31.283 30.300 0.000 0.000 1.143 297 R HN 2.339 nan 8.270 nan 0.000 0.452 298 V N 1.405 121.319 119.914 0.000 0.000 2.408 298 V HA 0.731 4.851 4.120 0.000 0.000 0.267 298 V C 0.864 176.958 176.094 0.000 0.000 1.047 298 V CA -0.110 62.190 62.300 0.000 0.000 0.937 298 V CB 0.509 32.331 31.823 -0.000 0.000 0.999 298 V HN 1.342 nan 8.190 nan 0.000 0.472 299 I N 3.621 124.192 120.570 0.001 0.000 2.783 299 I HA 0.929 5.099 4.170 0.000 0.000 0.312 299 I C 0.598 176.716 176.117 0.001 0.000 0.988 299 I CA -0.580 60.721 61.300 0.001 0.000 1.182 299 I CB 1.061 39.061 38.000 0.001 0.000 1.368 299 I HN 1.031 nan 8.210 nan 0.000 0.511 300 K N 3.437 123.838 120.400 0.001 0.000 2.961 300 K HA 0.839 5.159 4.320 0.000 0.000 0.187 300 K C -0.105 176.496 176.600 0.001 0.000 1.110 300 K CA 0.138 56.426 56.287 0.001 0.000 0.968 300 K CB 0.416 32.916 32.500 -0.000 0.000 1.287 300 K HN 2.400 nan 8.250 nan 0.000 0.578 301 A N 0.418 123.239 122.820 0.002 0.000 2.276 301 A HA 0.603 4.923 4.320 0.000 0.000 0.300 301 A C 0.942 178.529 177.584 0.004 0.000 1.235 301 A CA 0.444 52.482 52.037 0.003 0.000 0.867 301 A CB -0.097 18.905 19.000 0.003 0.000 1.137 301 A HN 0.751 nan 8.150 nan 0.000 0.527 302 D N 1.756 122.158 120.400 0.005 0.000 2.856 302 D HA 0.403 5.043 4.640 0.000 0.000 0.283 302 D C 1.382 177.687 176.300 0.008 0.000 1.051 302 D CA 1.117 55.120 54.000 0.006 0.000 0.965 302 D CB -0.364 40.438 40.800 0.005 0.000 1.201 302 D HN 1.044 nan 8.370 nan 0.000 0.474 303 R N -0.916 119.589 120.500 0.009 0.000 2.747 303 R HA 0.822 5.162 4.340 0.000 0.000 0.278 303 R C 0.293 176.599 176.300 0.011 0.000 1.153 303 R CA 0.430 56.537 56.100 0.012 0.000 1.206 303 R CB -0.622 29.686 30.300 0.013 0.000 1.161 303 R HN 1.541 nan 8.270 nan 0.000 0.589 304 V N -1.019 118.903 119.914 0.013 0.000 2.559 304 V HA 0.665 4.785 4.120 0.000 0.000 0.289 304 V C -0.145 175.955 176.094 0.011 0.000 1.036 304 V CA -0.217 62.090 62.300 0.011 0.000 0.887 304 V CB 1.180 33.009 31.823 0.011 0.000 1.022 304 V HN 1.558 nan 8.190 nan 0.000 0.442 305 I N 3.766 124.341 120.570 0.009 0.000 2.328 305 I HA 0.887 5.057 4.170 0.000 0.000 0.287 305 I C 1.273 177.393 176.117 0.006 0.000 1.012 305 I CA 0.392 61.697 61.300 0.008 0.000 1.195 305 I CB 0.493 38.498 38.000 0.009 0.000 1.350 305 I HN 2.516 nan 8.210 nan 0.000 0.464 306 G N 3.292 112.095 108.800 0.005 0.000 3.729 306 G HA2 -0.216 3.744 3.960 0.000 0.000 0.327 306 G HA3 -0.216 3.744 3.960 0.000 0.000 0.327 306 G C 0.681 175.583 174.900 0.003 0.000 1.293 306 G CA 1.552 46.653 45.100 0.003 0.000 1.011 306 G HN 2.196 nan 8.290 nan 0.000 0.673 307 D N -0.267 120.135 120.400 0.003 0.000 2.525 307 D HA 0.705 5.345 4.640 0.000 0.000 0.231 307 D C 0.899 177.201 176.300 0.003 0.000 1.216 307 D CA 1.641 55.642 54.000 0.003 0.000 0.813 307 D CB -0.138 40.663 40.800 0.002 0.000 1.108 307 D HN 1.316 nan 8.370 nan 0.000 0.524 308 K N -1.147 119.255 120.400 0.004 0.000 2.185 308 K HA 0.783 5.103 4.320 0.000 0.000 0.240 308 K C -0.360 176.243 176.600 0.005 0.000 0.983 308 K CA -0.109 56.181 56.287 0.004 0.000 0.873 308 K CB 0.372 32.874 32.500 0.004 0.000 1.118 308 K HN 1.160 nan 8.250 nan 0.000 0.441 309 W N -0.193 121.110 121.300 0.005 0.000 2.532 309 W HA 0.623 5.283 4.660 0.000 0.000 0.321 309 W C 0.051 176.573 176.519 0.005 0.000 1.037 309 W CA -0.795 56.553 57.345 0.005 0.000 1.220 309 W CB -0.326 29.137 29.460 0.005 0.000 1.361 309 W HN 1.324 nan 8.180 nan 0.000 0.468 310 L N 3.044 124.271 121.223 0.006 0.000 2.454 310 L HA 0.623 4.963 4.340 0.000 0.000 0.284 310 L C 0.457 177.330 176.870 0.005 0.000 1.139 310 L CA -0.114 54.729 54.840 0.006 0.000 0.911 310 L CB -0.618 41.445 42.059 0.007 0.000 1.262 310 L HN 1.843 nan 8.230 nan 0.000 0.453 311 V N 3.285 123.201 119.914 0.004 0.000 2.421 311 V HA 0.535 4.655 4.120 0.000 0.000 0.271 311 V C 1.396 177.491 176.094 0.003 0.000 1.031 311 V CA 0.670 62.972 62.300 0.003 0.000 1.032 311 V CB -0.253 31.572 31.823 0.002 0.000 1.009 311 V HN 1.134 nan 8.190 nan 0.000 0.477 312 T N 2.943 117.498 114.554 0.002 0.000 2.896 312 T HA 0.473 4.823 4.350 0.000 0.000 0.263 312 T C 0.825 175.526 174.700 0.001 0.000 1.050 312 T CA 1.999 64.100 62.100 0.002 0.000 1.140 312 T CB -0.031 68.838 68.868 0.001 0.000 0.877 312 T HN 1.797 nan 8.240 nan 0.000 0.457 313 E N -0.762 119.439 120.200 0.001 0.000 2.454 313 E HA 0.541 4.891 4.350 0.000 0.000 0.315 313 E C 0.191 176.791 176.600 0.000 0.000 0.907 313 E CA 0.038 56.438 56.400 0.000 0.000 0.797 313 E CB 0.390 30.090 29.700 -0.000 0.000 1.396 313 E HN 0.979 nan 8.360 nan 0.000 0.389 314 G N -1.012 107.788 108.800 0.001 0.000 3.897 314 G HA2 0.537 4.497 3.960 0.000 0.000 0.207 314 G HA3 0.537 4.497 3.960 0.000 0.000 0.207 314 G C 0.285 175.186 174.900 0.001 0.000 0.872 314 G CA 0.768 45.868 45.100 0.001 0.000 0.872 314 G HN 1.934 nan 8.290 nan 0.000 0.442 315 L N 0.288 121.512 121.223 0.001 0.000 2.482 315 L HA 0.931 5.271 4.340 0.000 0.000 0.269 315 L C -0.047 176.824 176.870 0.001 0.000 0.967 315 L CA 0.274 55.115 54.840 0.001 0.000 0.851 315 L CB 0.190 42.250 42.059 0.001 0.000 1.242 315 L HN 0.963 nan 8.230 nan 0.000 0.404 316 N N 1.410 120.110 118.700 0.001 0.000 2.405 316 N HA 0.924 5.664 4.740 0.000 0.000 0.269 316 N C 0.706 176.217 175.510 0.001 0.000 1.249 316 N CA -0.148 52.903 53.050 0.001 0.000 0.974 316 N CB 0.904 39.391 38.487 0.001 0.000 1.204 316 N HN 2.385 nan 8.380 nan 0.000 0.565 317 A N -1.362 121.459 122.820 0.001 0.000 2.451 317 A HA 0.569 4.889 4.320 0.000 0.000 0.266 317 A C 1.614 179.199 177.584 0.001 0.000 1.119 317 A CA 0.873 52.911 52.037 0.002 0.000 0.786 317 A CB -0.957 18.044 19.000 0.002 0.000 1.061 317 A HN 2.389 nan 8.150 nan 0.000 0.503 318 G N 0.845 109.645 108.800 0.001 0.000 2.491 318 G HA2 0.149 4.109 3.960 0.000 0.000 0.203 318 G HA3 0.149 4.109 3.960 0.000 0.000 0.203 318 G C 0.513 175.413 174.900 0.001 0.000 1.052 318 G CA 0.527 45.628 45.100 0.001 0.000 0.675 318 G HN 1.623 nan 8.290 nan 0.000 0.504 319 D N 0.885 121.286 120.400 0.001 0.000 2.515 319 D HA 0.565 5.205 4.640 0.000 0.000 0.230 319 D C 0.399 176.700 176.300 0.001 0.000 1.181 319 D CA 1.864 55.864 54.000 0.001 0.000 0.875 319 D CB -0.151 40.650 40.800 0.001 0.000 1.213 319 D HN 1.713 nan 8.370 nan 0.000 0.478 320 K N -0.563 119.837 120.400 0.001 0.000 2.293 320 K HA 0.728 5.048 4.320 0.000 0.000 0.267 320 K C 0.057 176.657 176.600 0.001 0.000 1.010 320 K CA 0.127 56.414 56.287 0.001 0.000 0.875 320 K CB 0.547 33.047 32.500 0.001 0.000 1.106 320 K HN 1.786 nan 8.250 nan 0.000 0.450 321 I N 1.134 121.704 120.570 0.001 0.000 2.315 321 I HA 0.730 4.900 4.170 0.000 0.000 0.291 321 I C 0.794 176.912 176.117 0.001 0.000 1.006 321 I CA -0.909 60.392 61.300 0.001 0.000 1.265 321 I CB 0.162 38.163 38.000 0.001 0.000 1.387 321 I HN 1.098 nan 8.210 nan 0.000 0.475 322 I N 4.662 125.232 120.570 0.001 0.000 2.421 322 I HA 0.681 4.851 4.170 0.000 0.000 0.291 322 I C 1.057 177.174 176.117 0.001 0.000 1.089 322 I CA 0.439 61.739 61.300 0.001 0.000 1.354 322 I CB -0.411 37.589 38.000 0.001 0.000 1.413 322 I HN 1.204 nan 8.210 nan 0.000 0.513 323 T N 3.130 117.684 114.554 0.001 0.000 3.082 323 T HA 0.527 4.877 4.350 0.000 0.000 0.235 323 T C 1.254 175.954 174.700 0.001 0.000 0.991 323 T CA 0.984 63.085 62.100 0.001 0.000 1.220 323 T CB -0.203 68.665 68.868 0.001 0.000 0.909 323 T HN 1.396 nan 8.240 nan 0.000 0.424 324 E N 0.933 121.133 120.200 0.001 0.000 1.986 324 E HA 0.540 4.890 4.350 0.000 0.000 0.264 324 E C 0.709 177.309 176.600 0.001 0.000 1.023 324 E CA -0.275 56.125 56.400 0.001 0.000 0.834 324 E CB -0.520 29.180 29.700 0.001 0.000 1.111 324 E HN 1.237 nan 8.360 nan 0.000 0.417 325 G N -0.784 108.017 108.800 0.001 0.000 3.658 325 G HA2 0.177 4.137 3.960 0.000 0.000 0.220 325 G HA3 0.177 4.137 3.960 0.000 0.000 0.220 325 G C 1.434 176.334 174.900 0.000 0.000 0.917 325 G CA 0.413 45.513 45.100 0.001 0.000 0.865 325 G HN 1.512 nan 8.290 nan 0.000 0.652 326 L N 0.415 121.639 121.223 0.001 0.000 2.610 326 L HA 0.665 5.005 4.340 0.000 0.000 0.232 326 L C 2.605 179.475 176.870 0.000 0.000 1.149 326 L CA 2.724 57.564 54.840 0.001 0.000 0.872 326 L CB -1.933 40.126 42.059 0.001 0.000 0.992 326 L HN 0.830 nan 8.230 nan 0.000 0.447 327 Q N -1.067 118.734 119.800 0.000 0.000 2.364 327 Q HA 0.299 4.639 4.340 0.000 0.000 0.209 327 Q C 1.070 177.070 176.000 0.000 0.000 0.977 327 Q CA 2.165 57.968 55.803 0.000 0.000 0.885 327 Q CB -1.177 27.562 28.738 0.000 0.000 0.941 327 Q HN 2.129 nan 8.270 nan 0.000 0.464 328 F N -2.991 116.959 119.950 0.000 0.000 3.588 328 F HA 0.662 5.189 4.527 0.000 0.000 0.396 328 F C -0.360 175.440 175.800 0.000 0.000 1.213 328 F CA -0.644 57.356 58.000 0.000 0.000 1.387 328 F CB 0.048 39.049 39.000 0.000 0.000 2.059 328 F HN 0.794 nan 8.300 nan 0.000 0.754 329 V N -0.639 119.275 119.914 0.000 0.000 3.129 329 V HA 1.125 5.245 4.120 0.000 0.000 0.310 329 V C -0.587 175.507 176.094 0.000 0.000 1.593 329 V CA -0.263 62.037 62.300 0.000 0.000 0.995 329 V CB 0.979 32.802 31.823 0.000 0.000 1.033 329 V HN 2.612 nan 8.190 nan 0.000 0.482 330 Q N 0.464 120.265 119.800 0.000 0.000 2.617 330 Q HA 0.683 5.023 4.340 0.000 0.000 0.270 330 Q C -3.226 172.774 176.000 0.000 0.000 0.967 330 Q CA -0.540 55.263 55.803 0.000 0.000 0.887 330 Q CB 0.788 29.526 28.738 0.000 0.000 1.516 330 Q HN 1.400 nan 8.270 nan 0.000 0.395 331 P HA 0.573 nan 4.420 nan 0.000 0.280 331 P C 0.811 178.111 177.300 0.000 0.000 1.244 331 P CA 1.121 64.221 63.100 0.000 0.000 0.784 331 P CB 1.030 32.730 31.700 0.000 0.000 0.913 332 G N 0.068 108.868 108.800 0.000 0.000 2.168 332 G HA2 -0.003 3.957 3.960 0.000 0.000 0.197 332 G HA3 -0.003 3.957 3.960 0.000 0.000 0.197 332 G C -0.121 174.779 174.900 0.000 0.000 0.997 332 G CA -0.174 44.926 45.100 0.000 0.000 0.658 332 G HN 0.817 nan 8.290 nan 0.000 0.513 333 V N -1.172 118.742 119.914 0.000 0.000 3.019 333 V HA 1.031 5.151 4.120 0.000 0.000 0.317 333 V C 0.110 176.204 176.094 0.000 0.000 1.094 333 V CA 0.207 62.507 62.300 0.000 0.000 1.000 333 V CB 1.439 33.262 31.823 0.000 0.000 1.060 333 V HN 1.260 nan 8.190 nan 0.000 0.443 334 E N 0.546 120.746 120.200 0.000 0.000 2.250 334 E HA 0.997 5.347 4.350 0.000 0.000 0.265 334 E C -0.339 176.261 176.600 0.000 0.000 1.033 334 E CA 0.050 56.450 56.400 0.000 0.000 0.888 334 E CB 1.536 31.236 29.700 0.000 0.000 1.151 334 E HN 2.656 nan 8.360 nan 0.000 0.412 335 V N -2.335 117.579 119.914 0.000 0.000 3.187 335 V HA 0.938 5.058 4.120 0.000 0.000 0.303 335 V C -0.020 176.074 176.094 0.000 0.000 1.529 335 V CA -0.438 61.862 62.300 0.000 0.000 1.042 335 V CB 0.918 32.741 31.823 0.000 0.000 1.089 335 V HN 1.170 nan 8.190 nan 0.000 0.471 336 K N 0.273 120.673 120.400 0.000 0.000 2.123 336 K HA 0.937 5.257 4.320 0.000 0.000 0.259 336 K C 0.080 176.680 176.600 0.000 0.000 0.960 336 K CA -0.011 56.276 56.287 0.000 0.000 0.872 336 K CB 1.018 33.518 32.500 0.000 0.000 1.079 336 K HN 2.634 nan 8.250 nan 0.000 0.440 337 T N 0.459 115.013 114.554 0.000 0.000 2.832 337 T HA 0.594 4.944 4.350 0.000 0.000 0.313 337 T C -0.072 174.629 174.700 0.001 0.000 1.035 337 T CA 0.002 62.102 62.100 0.001 0.000 0.950 337 T CB -0.420 68.448 68.868 0.001 0.000 0.984 337 T HN 1.569 nan 8.240 nan 0.000 0.486 338 V N 4.288 124.202 119.914 0.001 0.000 2.326 338 V HA 0.681 4.801 4.120 0.000 0.000 0.281 338 V C -2.123 173.972 176.094 0.001 0.000 1.015 338 V CA -2.244 60.056 62.300 0.001 0.000 0.823 338 V CB 0.754 32.577 31.823 0.000 0.000 1.009 338 V HN 0.643 nan 8.190 nan 0.000 0.436 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.100 63.100 0.001 0.000 0.800 339 P CB 0.000 31.700 31.700 0.001 0.000 0.726