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 1h7h_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKAVIVIPAR YGSSRLPGKP LLDIVGKPMI QHVYERALQV AGVAEVWVAT DATA SEQUENCE DDPRVEQAVQ AFGGKAIMTR NDHESGTDRL VEVMHKVEAD IYINLQGDEP DATA SEQUENCE MIRPRDVETL LQGMRDDPAL PVATLCHAIS AAEAAEPSTV KVVVNTRQDA DATA SEQUENCE LYFSRSPIPY PRNAEKARYL KHVGIYAYRR DVLQNYSQLP ESMPEQAESL DATA SEQUENCE EQLRLMNAGI NIRTFEVAAT GPGVDTPACL EKVRALMAQE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 K N 3.018 123.392 120.400 -0.044 0.000 2.258 2 K HA 0.725 5.045 4.320 -0.000 0.000 0.284 2 K C -0.235 176.302 176.600 -0.104 0.000 1.051 2 K CA -0.147 56.105 56.287 -0.059 0.000 0.923 2 K CB 0.862 33.330 32.500 -0.054 0.000 1.046 2 K HN 0.568 nan 8.250 nan 0.000 0.474 3 A N 3.683 126.451 122.820 -0.087 0.000 2.342 3 A HA 0.595 4.915 4.320 -0.000 0.000 0.323 3 A C -0.893 176.642 177.584 -0.082 0.000 1.125 3 A CA -0.744 51.229 52.037 -0.107 0.000 0.785 3 A CB 1.285 20.249 19.000 -0.061 0.000 1.221 3 A HN 0.580 nan 8.150 nan 0.000 0.463 4 V N 0.129 119.980 119.914 -0.104 0.000 2.962 4 V HA 0.784 4.904 4.120 -0.000 0.000 0.313 4 V C -0.650 175.488 176.094 0.074 0.000 1.099 4 V CA -0.835 61.472 62.300 0.012 0.000 0.971 4 V CB 1.600 33.459 31.823 0.061 0.000 1.028 4 V HN 0.717 nan 8.190 nan 0.000 0.430 5 I N 3.042 123.681 120.570 0.115 0.000 2.354 5 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 5 I C -0.727 175.505 176.117 0.192 0.000 0.989 5 I CA -0.854 60.515 61.300 0.116 0.000 1.188 5 I CB 1.986 40.006 38.000 0.033 0.000 1.342 5 I HN 0.472 nan 8.210 nan 0.000 0.457 6 V N 7.628 127.659 119.914 0.195 0.000 2.495 6 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 6 V C -0.139 176.053 176.094 0.162 0.000 1.031 6 V CA -0.481 61.943 62.300 0.208 0.000 0.871 6 V CB 2.030 33.953 31.823 0.166 0.000 0.988 6 V HN 0.466 nan 8.190 nan 0.000 0.432 7 I N 6.728 127.405 120.570 0.179 0.000 2.405 7 I HA 0.355 4.525 4.170 -0.000 0.000 0.280 7 I C -2.562 173.641 176.117 0.143 0.000 1.027 7 I CA -1.873 59.520 61.300 0.155 0.000 1.161 7 I CB 1.905 40.014 38.000 0.181 0.000 1.300 7 I HN 0.406 nan 8.210 nan 0.000 0.463 8 P HA 0.216 nan 4.420 nan 0.000 0.276 8 P C -0.682 176.674 177.300 0.093 0.000 1.243 8 P CA -0.193 62.956 63.100 0.081 0.000 0.768 8 P CB 1.036 32.762 31.700 0.044 0.000 0.856 9 A N 3.688 126.569 122.820 0.102 0.000 3.007 9 A HA 0.367 4.687 4.320 -0.000 0.000 0.314 9 A C 0.160 177.808 177.584 0.108 0.000 1.153 9 A CA -0.733 51.365 52.037 0.103 0.000 0.780 9 A CB 0.377 19.451 19.000 0.122 0.000 1.258 9 A HN 0.583 nan 8.150 nan 0.000 0.460 10 R N 0.167 120.725 120.500 0.098 0.000 2.582 10 R HA 0.393 4.733 4.340 -0.000 0.000 0.271 10 R C 0.549 176.928 176.300 0.132 0.000 1.078 10 R CA -0.364 55.808 56.100 0.119 0.000 1.127 10 R CB 0.459 30.821 30.300 0.104 0.000 1.038 10 R HN 0.501 nan 8.270 nan 0.000 0.500 11 Y N 1.817 122.143 120.300 0.043 0.000 2.163 11 Y HA 0.068 4.618 4.550 -0.000 0.000 0.288 11 Y C 1.221 177.142 175.900 0.034 0.000 1.136 11 Y CA 1.794 59.917 58.100 0.038 0.000 1.147 11 Y CB -0.402 38.076 38.460 0.031 0.000 0.987 11 Y HN 0.863 nan 8.280 nan 0.000 0.509 12 G N 0.015 108.902 108.800 0.145 0.000 2.594 12 G HA2 0.345 4.304 3.960 -0.000 0.000 0.243 12 G HA3 0.345 4.304 3.960 -0.000 0.000 0.243 12 G C -1.110 173.785 174.900 -0.009 0.000 1.229 12 G CA 0.342 45.478 45.100 0.061 0.000 0.843 12 G HN 0.307 nan 8.290 nan 0.000 0.578 13 S N -1.418 114.273 115.700 -0.015 0.000 2.583 13 S HA 0.306 4.776 4.470 -0.000 0.000 0.294 13 S C 1.020 175.616 174.600 -0.006 0.000 1.121 13 S CA 0.335 58.525 58.200 -0.016 0.000 0.910 13 S CB 0.772 63.947 63.200 -0.043 0.000 1.102 13 S HN 1.414 nan 8.310 nan 0.000 0.451 14 S N 4.105 119.808 115.700 0.004 0.000 2.382 14 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 14 S C 1.541 176.142 174.600 0.002 0.000 1.027 14 S CA 0.520 58.725 58.200 0.008 0.000 0.991 14 S CB -0.233 62.974 63.200 0.012 0.000 0.823 14 S HN 0.650 nan 8.310 nan 0.000 0.469 15 R N 0.270 120.768 120.500 -0.004 0.000 2.254 15 R HA 0.449 4.789 4.340 -0.000 0.000 0.193 15 R C 0.015 176.306 176.300 -0.015 0.000 0.929 15 R CA 0.291 56.388 56.100 -0.006 0.000 1.038 15 R CB -0.044 30.254 30.300 -0.004 0.000 1.009 15 R HN 0.419 nan 8.270 nan 0.000 0.512 16 L N 1.955 123.161 121.223 -0.028 0.000 2.475 16 L HA 0.346 4.686 4.340 -0.000 0.000 0.253 16 L C -2.523 174.294 176.870 -0.088 0.000 1.483 16 L CA -1.766 53.046 54.840 -0.046 0.000 0.869 16 L CB 2.061 44.094 42.059 -0.043 0.000 1.086 16 L HN -0.279 nan 8.230 nan 0.000 0.514 17 P HA 0.034 nan 4.420 nan 0.000 0.264 17 P C 0.930 178.029 177.300 -0.335 0.000 1.183 17 P CA 0.824 63.836 63.100 -0.146 0.000 0.763 17 P CB 0.687 32.367 31.700 -0.033 0.000 0.807 18 G N 2.564 110.873 108.800 -0.819 0.000 2.221 18 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.265 18 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.265 18 G C 1.098 175.715 174.900 -0.472 0.000 1.041 18 G CA 0.517 44.877 45.100 -1.232 0.000 0.807 18 G HN 0.602 nan 8.290 nan 0.000 0.502 19 K N 0.639 120.852 120.400 -0.311 0.000 2.059 19 K HA -0.134 4.186 4.320 -0.000 0.000 0.212 19 K C 0.442 177.001 176.600 -0.068 0.000 1.050 19 K CA 1.906 58.111 56.287 -0.136 0.000 0.927 19 K CB -0.347 32.101 32.500 -0.088 0.000 0.714 19 K HN 0.458 nan 8.250 nan 0.000 0.447 20 P HA -0.153 nan 4.420 nan 0.000 0.223 20 P C 0.758 178.090 177.300 0.054 0.000 1.144 20 P CA 1.255 64.374 63.100 0.031 0.000 0.783 20 P CB 0.011 31.752 31.700 0.067 0.000 0.771 21 L N -1.423 119.815 121.223 0.025 0.000 2.607 21 L HA 0.177 4.517 4.340 -0.000 0.000 0.228 21 L C 1.159 178.053 176.870 0.040 0.000 1.123 21 L CA -0.371 54.503 54.840 0.057 0.000 0.890 21 L CB -0.249 41.864 42.059 0.089 0.000 1.103 21 L HN -0.110 nan 8.230 nan 0.000 0.468 22 L N 1.162 122.395 121.223 0.017 0.000 2.499 22 L HA 0.001 4.341 4.340 -0.000 0.000 0.273 22 L C 0.659 177.554 176.870 0.042 0.000 1.195 22 L CA 0.210 55.061 54.840 0.018 0.000 0.882 22 L CB 0.283 42.342 42.059 0.001 0.000 1.133 22 L HN 0.128 nan 8.230 nan 0.000 0.483 23 D N 5.063 125.487 120.400 0.039 0.000 2.383 23 D HA 0.222 4.862 4.640 -0.000 0.000 0.252 23 D C -0.626 175.708 176.300 0.058 0.000 1.166 23 D CA -0.044 53.987 54.000 0.052 0.000 0.879 23 D CB 0.812 41.635 40.800 0.038 0.000 1.164 23 D HN 0.314 nan 8.370 nan 0.000 0.462 24 I N 4.361 124.993 120.570 0.105 0.000 2.448 24 I HA 0.004 4.174 4.170 -0.000 0.000 0.281 24 I C 0.516 176.727 176.117 0.158 0.000 1.027 24 I CA -0.973 60.376 61.300 0.083 0.000 1.111 24 I CB 1.929 39.931 38.000 0.003 0.000 1.236 24 I HN 0.380 nan 8.210 nan 0.000 0.452 25 V N 3.126 123.084 119.914 0.074 0.000 5.359 25 V HA -0.270 3.850 4.120 -0.000 0.000 0.278 25 V C 0.883 177.026 176.094 0.082 0.000 0.622 25 V CA 1.086 63.428 62.300 0.069 0.000 0.649 25 V CB -2.422 29.431 31.823 0.050 0.000 0.408 25 V HN 1.466 nan 8.190 nan 0.000 0.918 26 G N -0.760 108.076 108.800 0.060 0.000 2.213 26 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 26 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 26 G C 0.045 174.943 174.900 -0.005 0.000 0.992 26 G CA 0.350 45.465 45.100 0.025 0.000 0.632 26 G HN 1.105 nan 8.290 nan 0.000 0.511 27 K N 1.252 121.651 120.400 -0.002 0.000 2.426 27 K HA 0.555 4.874 4.320 -0.000 0.000 0.251 27 K C -2.766 173.817 176.600 -0.028 0.000 0.941 27 K CA -2.147 54.069 56.287 -0.118 0.000 0.808 27 K CB 3.188 35.422 32.500 -0.444 0.000 1.265 27 K HN -0.005 nan 8.250 nan 0.000 0.432 28 P HA -0.035 nan 4.420 nan 0.000 0.271 28 P C 0.365 177.718 177.300 0.088 0.000 1.218 28 P CA -0.050 63.081 63.100 0.051 0.000 0.780 28 P CB 0.742 32.488 31.700 0.077 0.000 0.901 29 M N 2.658 122.338 119.600 0.133 0.000 2.108 29 M HA -0.220 4.259 4.480 -0.000 0.000 0.257 29 M C 1.721 178.111 176.300 0.150 0.000 1.071 29 M CA 2.004 57.406 55.300 0.169 0.000 1.093 29 M CB -0.561 32.095 32.600 0.092 0.000 1.345 29 M HN 0.231 nan 8.290 nan 0.000 0.403 30 I N 0.463 121.111 120.570 0.130 0.000 2.361 30 I HA -0.306 3.863 4.170 -0.000 0.000 0.251 30 I C 2.340 178.549 176.117 0.153 0.000 1.133 30 I CA 1.716 63.117 61.300 0.168 0.000 1.413 30 I CB -0.471 37.651 38.000 0.202 0.000 1.073 30 I HN 0.508 nan 8.210 nan 0.000 0.424 31 Q N -0.787 118.996 119.800 -0.028 0.000 2.119 31 Q HA -0.229 4.111 4.340 -0.000 0.000 0.201 31 Q C 2.161 177.986 176.000 -0.292 0.000 0.972 31 Q CA 1.278 56.801 55.803 -0.466 0.000 0.847 31 Q CB -0.148 28.076 28.738 -0.858 0.000 0.903 31 Q HN 0.596 nan 8.270 nan 0.000 0.433 32 H N -0.708 118.303 119.070 -0.098 0.000 2.353 32 H HA -0.103 4.452 4.556 -0.000 0.000 0.300 32 H C 2.214 177.536 175.328 -0.011 0.000 1.090 32 H CA 1.698 57.711 56.048 -0.058 0.000 1.327 32 H CB 0.017 29.757 29.762 -0.038 0.000 1.383 32 H HN 0.160 nan 8.280 nan 0.000 0.508 33 V N 0.574 120.582 119.914 0.157 0.000 2.307 33 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 33 V C 2.255 178.417 176.094 0.114 0.000 1.045 33 V CA 1.731 64.103 62.300 0.119 0.000 1.024 33 V CB -0.864 31.034 31.823 0.126 0.000 0.651 33 V HN 0.318 nan 8.190 nan 0.000 0.449 34 Y N 1.158 121.481 120.300 0.039 0.000 2.181 34 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 34 Y C 2.586 178.488 175.900 0.002 0.000 1.146 34 Y CA 2.092 60.226 58.100 0.057 0.000 1.164 34 Y CB -0.088 38.470 38.460 0.163 0.000 0.982 34 Y HN 0.349 nan 8.280 nan 0.000 0.515 35 E N -0.525 119.750 120.200 0.125 0.000 2.106 35 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 35 E C 2.258 178.855 176.600 -0.004 0.000 0.984 35 E CA 1.029 57.454 56.400 0.041 0.000 0.806 35 E CB -0.107 29.568 29.700 -0.042 0.000 0.750 35 E HN 0.489 nan 8.360 nan 0.000 0.458 36 R N 0.378 120.879 120.500 0.001 0.000 2.090 36 R HA -0.009 4.330 4.340 -0.000 0.000 0.228 36 R C 2.339 178.613 176.300 -0.043 0.000 1.110 36 R CA 0.917 57.010 56.100 -0.011 0.000 0.973 36 R CB -0.177 30.128 30.300 0.008 0.000 0.869 36 R HN 0.073 nan 8.270 nan 0.000 0.440 37 A N 1.176 123.950 122.820 -0.076 0.000 1.972 37 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 37 A C 2.055 179.552 177.584 -0.145 0.000 1.169 37 A CA 1.071 53.036 52.037 -0.119 0.000 0.635 37 A CB -0.442 18.448 19.000 -0.184 0.000 0.810 37 A HN 0.193 nan 8.150 nan 0.000 0.446 38 L N -0.978 120.147 121.223 -0.163 0.000 2.362 38 L HA -0.157 4.183 4.340 -0.000 0.000 0.219 38 L C 2.310 179.140 176.870 -0.066 0.000 1.134 38 L CA 0.859 55.625 54.840 -0.123 0.000 0.807 38 L CB -0.320 41.693 42.059 -0.077 0.000 0.927 38 L HN 0.504 nan 8.230 nan 0.000 0.447 39 Q N -0.754 119.014 119.800 -0.053 0.000 2.403 39 Q HA 0.062 4.402 4.340 -0.000 0.000 0.203 39 Q C 0.135 176.112 176.000 -0.039 0.000 0.932 39 Q CA -0.078 55.702 55.803 -0.037 0.000 0.945 39 Q CB 0.568 29.289 28.738 -0.028 0.000 1.045 39 Q HN 0.233 nan 8.270 nan 0.000 0.511 40 V N 1.967 121.852 119.914 -0.048 0.000 2.427 40 V HA 0.229 4.349 4.120 -0.000 0.000 0.268 40 V C 0.327 176.396 176.094 -0.042 0.000 1.046 40 V CA -0.554 61.720 62.300 -0.044 0.000 0.970 40 V CB 0.434 32.229 31.823 -0.047 0.000 1.001 40 V HN 0.193 nan 8.190 nan 0.000 0.476 41 A N 4.244 127.041 122.820 -0.037 0.000 2.407 41 A HA 0.579 4.899 4.320 -0.000 0.000 0.248 41 A C 1.477 179.040 177.584 -0.035 0.000 1.082 41 A CA 0.509 52.526 52.037 -0.033 0.000 0.785 41 A CB 0.037 19.018 19.000 -0.030 0.000 1.020 41 A HN 2.045 nan 8.150 nan 0.000 0.489 42 G N 0.177 108.959 108.800 -0.030 0.000 2.176 42 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.253 42 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.253 42 G C 0.111 174.993 174.900 -0.030 0.000 0.979 42 G CA 0.148 45.230 45.100 -0.030 0.000 0.641 42 G HN 1.407 nan 8.290 nan 0.000 0.530 43 V N 0.680 120.575 119.914 -0.031 0.000 2.472 43 V HA 0.712 4.832 4.120 -0.000 0.000 0.290 43 V C 1.332 177.413 176.094 -0.022 0.000 1.037 43 V CA 0.342 62.625 62.300 -0.028 0.000 0.908 43 V CB 1.432 33.235 31.823 -0.033 0.000 0.985 43 V HN 0.700 nan 8.190 nan 0.000 0.454 44 A N 3.888 126.701 122.820 -0.011 0.000 1.943 44 A HA 0.243 4.563 4.320 -0.000 0.000 0.213 44 A C 0.676 178.269 177.584 0.015 0.000 1.181 44 A CA 0.651 52.690 52.037 0.003 0.000 0.653 44 A CB 0.106 19.113 19.000 0.012 0.000 0.833 44 A HN 0.837 nan 8.150 nan 0.000 0.451 45 E N -1.688 118.535 120.200 0.037 0.000 2.390 45 E HA 0.552 4.902 4.350 -0.000 0.000 0.277 45 E C -1.925 174.691 176.600 0.028 0.000 0.939 45 E CA -0.754 55.666 56.400 0.033 0.000 0.769 45 E CB 2.546 32.377 29.700 0.218 0.000 1.251 45 E HN -0.054 nan 8.360 nan 0.000 0.450 46 V N 1.659 121.491 119.914 -0.137 0.000 2.483 46 V HA 0.462 4.582 4.120 -0.000 0.000 0.297 46 V C -1.384 174.632 176.094 -0.130 0.000 1.027 46 V CA -0.751 61.461 62.300 -0.147 0.000 0.855 46 V CB 0.731 32.269 31.823 -0.476 0.000 0.995 46 V HN 0.594 nan 8.190 nan 0.000 0.424 47 W N 2.764 124.122 121.300 0.098 0.000 2.844 47 W HA 0.755 5.415 4.660 -0.000 0.000 0.340 47 W C -0.686 175.953 176.519 0.200 0.000 1.093 47 W CA -0.820 56.634 57.345 0.182 0.000 1.212 47 W CB 2.023 31.555 29.460 0.122 0.000 1.422 47 W HN 0.275 nan 8.180 nan 0.000 0.515 48 V N 3.126 123.326 119.914 0.476 0.000 2.370 48 V HA 0.694 4.814 4.120 -0.000 0.000 0.283 48 V C -0.022 176.236 176.094 0.274 0.000 1.023 48 V CA -1.012 61.488 62.300 0.332 0.000 0.857 48 V CB 0.857 32.845 31.823 0.274 0.000 0.985 48 V HN 0.620 nan 8.190 nan 0.000 0.443 49 A N 3.819 126.760 122.820 0.203 0.000 2.249 49 A HA 0.772 5.092 4.320 -0.000 0.000 0.314 49 A C -0.006 177.651 177.584 0.122 0.000 1.290 49 A CA -0.272 51.849 52.037 0.140 0.000 0.893 49 A CB 1.132 20.181 19.000 0.081 0.000 1.165 49 A HN 0.743 nan 8.150 nan 0.000 0.530 50 T N 0.072 114.695 114.554 0.115 0.000 2.865 50 T HA 0.494 4.844 4.350 -0.000 0.000 0.294 50 T C -0.091 174.667 174.700 0.096 0.000 1.119 50 T CA 0.071 62.237 62.100 0.110 0.000 1.007 50 T CB 1.427 70.363 68.868 0.112 0.000 1.225 50 T HN 0.666 nan 8.240 nan 0.000 0.515 51 D N 0.264 120.722 120.400 0.097 0.000 2.407 51 D HA 0.163 4.802 4.640 -0.000 0.000 0.208 51 D C 0.080 176.408 176.300 0.046 0.000 1.083 51 D CA 0.002 54.046 54.000 0.073 0.000 0.844 51 D CB 0.389 41.237 40.800 0.080 0.000 0.967 51 D HN 0.431 nan 8.370 nan 0.000 0.506 52 D N 0.314 120.747 120.400 0.055 0.000 2.375 52 D HA 0.214 4.854 4.640 -0.000 0.000 0.247 52 D C -1.956 174.338 176.300 -0.010 0.000 1.061 52 D CA -2.028 51.970 54.000 -0.003 0.000 0.834 52 D CB 3.134 43.922 40.800 -0.020 0.000 1.247 52 D HN -0.288 nan 8.370 nan 0.000 0.489 53 P HA -0.036 nan 4.420 nan 0.000 0.219 53 P C 1.097 178.376 177.300 -0.035 0.000 1.146 53 P CA 0.942 64.020 63.100 -0.036 0.000 0.808 53 P CB 0.394 32.064 31.700 -0.049 0.000 0.779 54 R N -0.906 119.560 120.500 -0.057 0.000 2.090 54 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 54 R C 1.987 178.313 176.300 0.043 0.000 1.110 54 R CA 1.012 57.099 56.100 -0.021 0.000 0.973 54 R CB -0.913 29.351 30.300 -0.061 0.000 0.869 54 R HN 0.116 nan 8.270 nan 0.000 0.440 55 V N 0.962 120.924 119.914 0.080 0.000 2.379 55 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 55 V C 2.296 178.409 176.094 0.031 0.000 1.044 55 V CA 1.719 64.081 62.300 0.104 0.000 1.036 55 V CB -0.436 31.479 31.823 0.153 0.000 0.664 55 V HN 0.371 nan 8.190 nan 0.000 0.453 56 E N -0.083 120.125 120.200 0.014 0.000 2.058 56 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 56 E C 2.289 178.846 176.600 -0.073 0.000 0.997 56 E CA 1.401 57.789 56.400 -0.021 0.000 0.801 56 E CB -0.029 29.670 29.700 -0.002 0.000 0.746 56 E HN 0.526 nan 8.360 nan 0.000 0.450 57 Q N -0.132 119.635 119.800 -0.055 0.000 2.119 57 Q HA -0.100 4.239 4.340 -0.000 0.000 0.201 57 Q C 2.082 178.020 176.000 -0.103 0.000 0.972 57 Q CA 1.275 57.034 55.803 -0.073 0.000 0.847 57 Q CB -0.327 28.386 28.738 -0.043 0.000 0.903 57 Q HN 0.373 nan 8.270 nan 0.000 0.433 58 A N 0.329 123.106 122.820 -0.071 0.000 1.933 58 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 58 A C 2.444 179.881 177.584 -0.245 0.000 1.175 58 A CA 1.413 53.416 52.037 -0.056 0.000 0.628 58 A CB -0.578 18.448 19.000 0.044 0.000 0.814 58 A HN 0.200 nan 8.150 nan 0.000 0.444 59 V N -0.113 119.569 119.914 -0.386 0.000 2.307 59 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 59 V C 2.604 178.041 176.094 -1.096 0.000 1.045 59 V CA 2.238 63.968 62.300 -0.950 0.000 1.024 59 V CB -0.909 30.604 31.823 -0.518 0.000 0.651 59 V HN 0.643 nan 8.190 nan 0.000 0.449 60 Q N -0.309 119.166 119.800 -0.543 0.000 2.226 60 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 60 Q C 2.362 178.162 176.000 -0.334 0.000 0.975 60 Q CA 1.487 57.056 55.803 -0.392 0.000 0.866 60 Q CB -0.385 28.225 28.738 -0.214 0.000 0.915 60 Q HN 0.688 nan 8.270 nan 0.000 0.440 61 A N 1.089 123.733 122.820 -0.294 0.000 1.933 61 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 61 A C 1.638 179.175 177.584 -0.079 0.000 1.175 61 A CA 1.345 53.297 52.037 -0.142 0.000 0.628 61 A CB -0.656 18.305 19.000 -0.064 0.000 0.814 61 A HN 0.574 nan 8.150 nan 0.000 0.444 62 F N -2.258 117.626 119.950 -0.110 0.000 2.765 62 F HA 0.500 5.027 4.527 -0.000 0.000 0.302 62 F C 1.184 176.905 175.800 -0.132 0.000 1.111 62 F CA -0.106 57.825 58.000 -0.116 0.000 1.359 62 F CB -0.546 38.378 39.000 -0.127 0.000 1.097 62 F HN 0.343 nan 8.300 nan 0.000 0.577 63 G N -0.164 108.533 108.800 -0.171 0.000 2.176 63 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.232 63 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.232 63 G C 0.681 175.445 174.900 -0.226 0.000 0.986 63 G CA -0.274 44.753 45.100 -0.121 0.000 0.643 63 G HN 0.910 nan 8.290 nan 0.000 0.522 64 G N -0.343 108.096 108.800 -0.602 0.000 2.580 64 G HA2 0.554 4.514 3.960 -0.000 0.000 0.278 64 G HA3 0.554 4.514 3.960 -0.000 0.000 0.278 64 G C -0.116 174.484 174.900 -0.500 0.000 1.212 64 G CA -0.461 44.183 45.100 -0.760 0.000 0.939 64 G HN 0.385 nan 8.290 nan 0.000 0.513 65 K N -0.107 120.093 120.400 -0.332 0.000 2.206 65 K HA 0.616 4.936 4.320 -0.000 0.000 0.264 65 K C -0.374 176.181 176.600 -0.075 0.000 0.967 65 K CA -0.318 55.780 56.287 -0.316 0.000 0.844 65 K CB 2.021 34.054 32.500 -0.779 0.000 1.099 65 K HN 0.552 nan 8.250 nan 0.000 0.441 66 A N 3.315 126.167 122.820 0.055 0.000 2.435 66 A HA 0.739 5.059 4.320 -0.000 0.000 0.304 66 A C -1.403 176.374 177.584 0.321 0.000 1.064 66 A CA -0.805 51.348 52.037 0.195 0.000 0.727 66 A CB 1.101 20.126 19.000 0.041 0.000 1.284 66 A HN 0.820 nan 8.150 nan 0.000 0.415 67 I N 1.904 122.650 120.570 0.294 0.000 2.499 67 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 67 I C -0.867 175.315 176.117 0.108 0.000 1.048 67 I CA -0.947 60.468 61.300 0.191 0.000 1.062 67 I CB 1.454 39.514 38.000 0.099 0.000 1.238 67 I HN 0.614 nan 8.210 nan 0.000 0.426 68 M N 6.225 125.870 119.600 0.074 0.000 2.200 68 M HA 0.273 4.753 4.480 -0.000 0.000 0.355 68 M C 0.102 176.433 176.300 0.050 0.000 1.283 68 M CA 0.214 55.547 55.300 0.056 0.000 1.124 68 M CB 0.648 33.270 32.600 0.037 0.000 1.625 68 M HN 0.711 nan 8.290 nan 0.000 0.463 69 T N 1.617 116.211 114.554 0.066 0.000 2.907 69 T HA 0.653 5.002 4.350 -0.000 0.000 0.290 69 T C 0.085 174.829 174.700 0.074 0.000 1.066 69 T CA -1.192 60.963 62.100 0.093 0.000 1.012 69 T CB 1.593 70.543 68.868 0.137 0.000 1.184 69 T HN 0.623 nan 8.240 nan 0.000 0.522 70 R N 1.484 122.011 120.500 0.045 0.000 2.734 70 R HA 0.167 4.507 4.340 -0.000 0.000 0.266 70 R C 1.434 177.669 176.300 -0.108 0.000 1.044 70 R CA 0.027 56.055 56.100 -0.120 0.000 1.128 70 R CB 0.211 30.297 30.300 -0.357 0.000 1.010 70 R HN 0.846 nan 8.270 nan 0.000 0.461 71 N N 1.090 119.730 118.700 -0.101 0.000 2.336 71 N HA -0.086 4.654 4.740 -0.000 0.000 0.189 71 N C -0.251 175.216 175.510 -0.071 0.000 1.113 71 N CA 0.317 53.340 53.050 -0.045 0.000 0.858 71 N CB 0.260 38.736 38.487 -0.019 0.000 0.970 71 N HN 0.577 nan 8.380 nan 0.000 0.471 72 D N -0.641 119.655 120.400 -0.174 0.000 2.340 72 D HA -0.012 4.628 4.640 -0.000 0.000 0.217 72 D C 0.108 176.341 176.300 -0.112 0.000 1.081 72 D CA -0.188 53.730 54.000 -0.135 0.000 0.842 72 D CB -0.507 40.214 40.800 -0.132 0.000 0.934 72 D HN 0.118 nan 8.370 nan 0.000 0.511 73 H N 1.158 120.233 119.070 0.008 0.000 2.732 73 H HA 0.155 4.711 4.556 -0.000 0.000 0.351 73 H C 0.717 176.052 175.328 0.011 0.000 1.090 73 H CA 0.384 56.435 56.048 0.006 0.000 1.431 73 H CB 1.199 30.959 29.762 -0.003 0.000 1.447 73 H HN 0.269 nan 8.280 nan 0.000 0.582 74 E N 1.134 121.422 120.200 0.148 0.000 2.400 74 E HA 0.036 4.385 4.350 -0.000 0.000 0.195 74 E C 0.218 176.858 176.600 0.068 0.000 1.012 74 E CA 0.185 56.637 56.400 0.086 0.000 0.875 74 E CB 0.518 30.259 29.700 0.067 0.000 0.859 74 E HN 0.547 nan 8.360 nan 0.000 0.498 75 S N -1.854 113.880 115.700 0.057 0.000 2.618 75 S HA 0.476 4.946 4.470 -0.000 0.000 0.277 75 S C 0.928 175.506 174.600 -0.038 0.000 1.138 75 S CA -0.508 57.699 58.200 0.013 0.000 0.844 75 S CB 1.362 64.561 63.200 -0.001 0.000 1.127 75 S HN 0.014 nan 8.310 nan 0.000 0.474 76 G N 0.513 109.290 108.800 -0.039 0.000 2.471 76 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.219 76 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.219 76 G C 0.950 175.750 174.900 -0.166 0.000 1.125 76 G CA 1.244 46.304 45.100 -0.066 0.000 0.775 76 G HN 0.748 nan 8.290 nan 0.000 0.548 77 T N 0.952 115.379 114.554 -0.211 0.000 2.777 77 T HA -0.072 4.277 4.350 -0.000 0.000 0.266 77 T C 1.939 176.340 174.700 -0.498 0.000 1.040 77 T CA 1.284 63.142 62.100 -0.403 0.000 1.141 77 T CB -0.184 68.415 68.868 -0.447 0.000 0.868 77 T HN 0.209 nan 8.240 nan 0.000 0.444 78 D N 0.755 120.941 120.400 -0.357 0.000 2.144 78 D HA -0.050 4.590 4.640 -0.000 0.000 0.200 78 D C 2.272 178.159 176.300 -0.689 0.000 0.978 78 D CA 0.753 54.527 54.000 -0.377 0.000 0.833 78 D CB -0.189 40.519 40.800 -0.153 0.000 0.961 78 D HN 0.280 nan 8.370 nan 0.000 0.470 79 R N 0.365 120.453 120.500 -0.686 0.000 2.096 79 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 79 R C 2.322 178.386 176.300 -0.392 0.000 1.127 79 R CA 0.608 56.320 56.100 -0.646 0.000 0.968 79 R CB -0.244 29.901 30.300 -0.259 0.000 0.861 79 R HN 0.084 nan 8.270 nan 0.000 0.440 80 L N 0.397 121.400 121.223 -0.367 0.000 2.093 80 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 80 L C 1.958 178.556 176.870 -0.453 0.000 1.085 80 L CA 1.428 56.053 54.840 -0.359 0.000 0.755 80 L CB -0.243 41.584 42.059 -0.386 0.000 0.904 80 L HN -0.040 nan 8.230 nan 0.000 0.435 81 V N -0.072 119.554 119.914 -0.480 0.000 2.407 81 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 81 V C 2.580 178.504 176.094 -0.284 0.000 1.055 81 V CA 2.030 64.073 62.300 -0.429 0.000 1.049 81 V CB -0.712 30.924 31.823 -0.312 0.000 0.662 81 V HN 0.631 nan 8.190 nan 0.000 0.455 82 E N 0.024 120.112 120.200 -0.186 0.000 2.106 82 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 82 E C 2.118 178.683 176.600 -0.057 0.000 0.984 82 E CA 1.444 57.840 56.400 -0.007 0.000 0.806 82 E CB 0.048 29.780 29.700 0.053 0.000 0.750 82 E HN 0.456 nan 8.360 nan 0.000 0.458 83 V N 1.709 121.519 119.914 -0.173 0.000 2.453 83 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 83 V C 2.464 178.414 176.094 -0.239 0.000 1.048 83 V CA 1.583 63.764 62.300 -0.197 0.000 1.049 83 V CB -0.420 31.285 31.823 -0.196 0.000 0.672 83 V HN 0.487 nan 8.190 nan 0.000 0.457 84 M N -0.144 119.214 119.600 -0.405 0.000 2.195 84 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 84 M C 2.167 178.295 176.300 -0.286 0.000 1.066 84 M CA 1.979 56.960 55.300 -0.530 0.000 1.089 84 M CB -0.925 31.153 32.600 -0.870 0.000 1.377 84 M HN 0.450 nan 8.290 nan 0.000 0.411 85 H N 0.078 119.062 119.070 -0.144 0.000 2.428 85 H HA -0.027 4.529 4.556 -0.000 0.000 0.296 85 H C 1.821 177.104 175.328 -0.074 0.000 1.062 85 H CA 1.382 57.379 56.048 -0.085 0.000 1.350 85 H CB -0.016 29.700 29.762 -0.077 0.000 1.403 85 H HN 0.495 nan 8.280 nan 0.000 0.533 86 K N 0.295 120.693 120.400 -0.002 0.000 2.202 86 K HA 0.119 4.438 4.320 -0.000 0.000 0.201 86 K C 0.388 176.917 176.600 -0.119 0.000 1.051 86 K CA 0.265 56.510 56.287 -0.070 0.000 0.977 86 K CB 0.900 33.321 32.500 -0.132 0.000 0.792 86 K HN -0.125 nan 8.250 nan 0.000 0.469 87 V N 3.160 122.985 119.914 -0.149 0.000 2.328 87 V HA 0.143 4.263 4.120 -0.000 0.000 0.278 87 V C -0.458 175.671 176.094 0.059 0.000 1.021 87 V CA -0.697 61.524 62.300 -0.132 0.000 0.838 87 V CB 1.109 32.731 31.823 -0.334 0.000 0.999 87 V HN 0.145 nan 8.190 nan 0.000 0.447 88 E N 3.473 123.700 120.200 0.046 0.000 2.289 88 E HA 0.664 5.014 4.350 -0.000 0.000 0.278 88 E C 0.000 176.591 176.600 -0.016 0.000 1.032 88 E CA -0.015 56.426 56.400 0.067 0.000 0.854 88 E CB 1.616 31.342 29.700 0.042 0.000 1.046 88 E HN 0.849 nan 8.360 nan 0.000 0.409 89 A N 2.960 125.721 122.820 -0.098 0.000 2.586 89 A HA 0.266 4.586 4.320 -0.000 0.000 0.290 89 A C -0.475 176.954 177.584 -0.258 0.000 1.086 89 A CA -0.710 51.137 52.037 -0.316 0.000 0.665 89 A CB 1.265 19.848 19.000 -0.695 0.000 1.279 89 A HN 0.581 nan 8.150 nan 0.000 0.423 90 D N -0.368 119.908 120.400 -0.206 0.000 2.323 90 D HA 0.203 4.843 4.640 -0.000 0.000 0.218 90 D C 0.097 176.354 176.300 -0.072 0.000 0.973 90 D CA 1.354 55.306 54.000 -0.079 0.000 0.890 90 D CB 0.464 41.241 40.800 -0.038 0.000 1.011 90 D HN 0.465 nan 8.370 nan 0.000 0.499 91 I N 0.559 121.020 120.570 -0.181 0.000 2.498 91 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 91 I C -1.294 174.696 176.117 -0.212 0.000 1.032 91 I CA -0.844 60.412 61.300 -0.075 0.000 1.073 91 I CB 1.918 39.905 38.000 -0.021 0.000 1.251 91 I HN -0.245 nan 8.210 nan 0.000 0.426 92 Y N 6.068 126.427 120.300 0.098 0.000 2.341 92 Y HA 0.563 5.113 4.550 -0.000 0.000 0.338 92 Y C -0.019 175.978 175.900 0.161 0.000 0.965 92 Y CA -0.620 57.543 58.100 0.105 0.000 1.108 92 Y CB 1.606 40.108 38.460 0.069 0.000 1.180 92 Y HN 0.310 nan 8.280 nan 0.000 0.458 93 I N 3.233 123.949 120.570 0.242 0.000 2.354 93 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 93 I C -0.532 175.715 176.117 0.217 0.000 0.989 93 I CA -0.703 60.715 61.300 0.197 0.000 1.188 93 I CB 1.362 39.424 38.000 0.102 0.000 1.342 93 I HN 0.572 nan 8.210 nan 0.000 0.457 94 N N 7.236 126.088 118.700 0.254 0.000 2.457 94 N HA 0.459 5.199 4.740 -0.000 0.000 0.250 94 N C -1.256 174.361 175.510 0.179 0.000 0.982 94 N CA -0.224 52.966 53.050 0.234 0.000 0.941 94 N CB 0.768 39.453 38.487 0.328 0.000 1.120 94 N HN 0.466 nan 8.380 nan 0.000 0.505 95 L N 2.248 123.549 121.223 0.130 0.000 2.325 95 L HA 0.426 4.765 4.340 -0.000 0.000 0.278 95 L C 0.126 177.051 176.870 0.092 0.000 1.023 95 L CA -1.092 53.804 54.840 0.093 0.000 0.811 95 L CB 1.631 43.732 42.059 0.070 0.000 1.249 95 L HN 0.328 nan 8.230 nan 0.000 0.431 96 Q N 1.587 121.430 119.800 0.072 0.000 2.313 96 Q HA 0.089 4.429 4.340 -0.000 0.000 0.266 96 Q C 0.980 177.021 176.000 0.068 0.000 0.989 96 Q CA 0.119 55.962 55.803 0.066 0.000 0.890 96 Q CB 1.249 30.013 28.738 0.044 0.000 1.200 96 Q HN 0.877 nan 8.270 nan 0.000 0.396 97 G N 2.290 111.135 108.800 0.076 0.000 2.598 97 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 97 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 97 G C 0.373 175.314 174.900 0.069 0.000 1.131 97 G CA 0.457 45.609 45.100 0.087 0.000 0.785 97 G HN 0.629 nan 8.290 nan 0.000 0.539 98 D N -0.496 119.933 120.400 0.048 0.000 2.463 98 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 98 D C 0.261 176.572 176.300 0.019 0.000 1.174 98 D CA -0.290 53.729 54.000 0.031 0.000 0.829 98 D CB 0.002 40.815 40.800 0.021 0.000 0.993 98 D HN 0.256 nan 8.370 nan 0.000 0.497 99 E N 1.545 121.758 120.200 0.023 0.000 2.916 99 E HA 0.146 4.496 4.350 -0.000 0.000 0.217 99 E C -1.908 174.697 176.600 0.007 0.000 1.100 99 E CA -1.570 54.834 56.400 0.006 0.000 0.891 99 E CB 1.693 31.395 29.700 0.003 0.000 1.311 99 E HN 0.087 nan 8.360 nan 0.000 0.421 100 P HA -0.092 nan 4.420 nan 0.000 0.230 100 P C 0.820 178.096 177.300 -0.041 0.000 1.158 100 P CA 0.791 63.886 63.100 -0.009 0.000 0.769 100 P CB 0.213 31.878 31.700 -0.059 0.000 0.807 101 M N -0.801 118.771 119.600 -0.046 0.000 2.453 101 M HA 0.137 4.617 4.480 -0.000 0.000 0.239 101 M C 0.682 176.961 176.300 -0.035 0.000 1.151 101 M CA -0.788 54.481 55.300 -0.051 0.000 0.989 101 M CB -0.171 32.393 32.600 -0.059 0.000 1.548 101 M HN -0.130 nan 8.290 nan 0.000 0.479 102 I N 2.097 122.654 120.570 -0.021 0.000 2.775 102 I HA -0.056 4.114 4.170 -0.000 0.000 0.290 102 I C 0.302 176.406 176.117 -0.021 0.000 1.203 102 I CA 0.525 61.814 61.300 -0.019 0.000 1.433 102 I CB 0.350 38.345 38.000 -0.007 0.000 1.354 102 I HN 0.212 nan 8.210 nan 0.000 0.579 103 R N 8.233 128.717 120.500 -0.026 0.000 2.221 103 R HA 0.276 4.616 4.340 -0.000 0.000 0.327 103 R C -1.768 174.516 176.300 -0.026 0.000 1.033 103 R CA -1.362 54.722 56.100 -0.027 0.000 0.887 103 R CB 0.517 30.798 30.300 -0.031 0.000 1.057 103 R HN 0.486 nan 8.270 nan 0.000 0.455 104 P HA -0.180 nan 4.420 nan 0.000 0.217 104 P C 0.924 178.204 177.300 -0.034 0.000 1.148 104 P CA 0.998 64.080 63.100 -0.030 0.000 0.828 104 P CB 0.286 31.969 31.700 -0.028 0.000 0.783 105 R N -0.189 120.291 120.500 -0.033 0.000 2.081 105 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 105 R C 1.606 177.880 176.300 -0.043 0.000 1.131 105 R CA 1.377 57.455 56.100 -0.037 0.000 0.960 105 R CB -1.545 28.736 30.300 -0.031 0.000 0.856 105 R HN 0.284 nan 8.270 nan 0.000 0.436 106 D N -0.009 120.370 120.400 -0.037 0.000 2.178 106 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 106 D C 1.943 178.214 176.300 -0.048 0.000 0.974 106 D CA 0.762 54.741 54.000 -0.035 0.000 0.841 106 D CB -0.049 40.737 40.800 -0.022 0.000 0.953 106 D HN 0.005 nan 8.370 nan 0.000 0.478 107 V N 1.029 120.917 119.914 -0.044 0.000 2.548 107 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 107 V C 2.177 178.230 176.094 -0.068 0.000 1.055 107 V CA 1.341 63.613 62.300 -0.046 0.000 1.065 107 V CB -0.444 31.360 31.823 -0.032 0.000 0.681 107 V HN 0.178 nan 8.190 nan 0.000 0.462 108 E N 0.123 120.281 120.200 -0.070 0.000 2.106 108 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 108 E C 2.300 178.823 176.600 -0.128 0.000 0.984 108 E CA 1.655 58.005 56.400 -0.083 0.000 0.806 108 E CB -0.254 29.407 29.700 -0.065 0.000 0.750 108 E HN 0.560 nan 8.360 nan 0.000 0.458 109 T N 1.655 116.123 114.554 -0.144 0.000 2.746 109 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 109 T C 1.843 176.291 174.700 -0.419 0.000 1.039 109 T CA 0.843 62.806 62.100 -0.229 0.000 1.142 109 T CB -0.214 68.555 68.868 -0.166 0.000 0.866 109 T HN 0.037 nan 8.240 nan 0.000 0.444 110 L N 0.735 121.771 121.223 -0.311 0.000 2.017 110 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 110 L C 2.205 178.923 176.870 -0.253 0.000 1.073 110 L CA 1.502 56.155 54.840 -0.312 0.000 0.745 110 L CB -0.601 41.398 42.059 -0.101 0.000 0.894 110 L HN 0.238 nan 8.230 nan 0.000 0.432 111 L N -1.147 119.979 121.223 -0.161 0.000 2.056 111 L HA -0.229 4.111 4.340 -0.000 0.000 0.207 111 L C 2.584 179.380 176.870 -0.124 0.000 1.078 111 L CA 1.356 56.133 54.840 -0.104 0.000 0.749 111 L CB -0.212 41.803 42.059 -0.073 0.000 0.901 111 L HN 0.422 nan 8.230 nan 0.000 0.433 112 Q N -0.066 119.632 119.800 -0.170 0.000 2.084 112 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 112 Q C 1.952 177.852 176.000 -0.167 0.000 0.978 112 Q CA 1.945 57.659 55.803 -0.149 0.000 0.844 112 Q CB -0.616 28.030 28.738 -0.154 0.000 0.898 112 Q HN 0.479 nan 8.270 nan 0.000 0.426 113 G N -0.001 108.589 108.800 -0.349 0.000 2.418 113 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 113 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 113 G C 1.307 176.224 174.900 0.030 0.000 1.158 113 G CA 1.091 46.028 45.100 -0.272 0.000 0.771 113 G HN 0.281 nan 8.290 nan 0.000 0.545 114 M N 0.105 119.702 119.600 -0.005 0.000 2.175 114 M HA 0.047 4.526 4.480 -0.000 0.000 0.264 114 M C 2.598 178.919 176.300 0.035 0.000 1.063 114 M CA 1.020 56.353 55.300 0.054 0.000 1.119 114 M CB -0.791 31.833 32.600 0.040 0.000 1.377 114 M HN 0.207 nan 8.290 nan 0.000 0.415 115 R N 0.080 120.581 120.500 0.001 0.000 2.115 115 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 115 R C 1.376 177.684 176.300 0.013 0.000 1.100 115 R CA 0.916 57.017 56.100 0.002 0.000 0.980 115 R CB -0.151 30.140 30.300 -0.015 0.000 0.875 115 R HN 0.341 nan 8.270 nan 0.000 0.445 116 D N 0.216 120.626 120.400 0.017 0.000 2.348 116 D HA -0.074 4.566 4.640 -0.000 0.000 0.216 116 D C -0.183 176.146 176.300 0.049 0.000 0.970 116 D CA 1.097 55.115 54.000 0.030 0.000 0.889 116 D CB 0.085 40.906 40.800 0.035 0.000 0.912 116 D HN 0.054 nan 8.370 nan 0.000 0.524 117 D N -1.233 119.204 120.400 0.061 0.000 2.336 117 D HA 0.163 4.803 4.640 -0.000 0.000 0.248 117 D C -2.185 174.150 176.300 0.059 0.000 1.326 117 D CA -1.861 52.177 54.000 0.064 0.000 0.973 117 D CB 1.700 42.551 40.800 0.085 0.000 1.255 117 D HN -0.237 nan 8.370 nan 0.000 0.558 118 P HA -0.028 nan 4.420 nan 0.000 0.221 118 P C 0.955 178.284 177.300 0.048 0.000 1.145 118 P CA 0.858 63.984 63.100 0.043 0.000 0.795 118 P CB 0.382 32.102 31.700 0.033 0.000 0.775 119 A N -1.200 121.649 122.820 0.048 0.000 2.169 119 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 119 A C 0.956 178.574 177.584 0.057 0.000 1.153 119 A CA 0.091 52.156 52.037 0.048 0.000 0.756 119 A CB -1.019 18.004 19.000 0.040 0.000 0.813 119 A HN 0.145 nan 8.150 nan 0.000 0.471 120 L N 1.070 122.333 121.223 0.068 0.000 2.433 120 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 120 L C -1.739 175.185 176.870 0.089 0.000 1.128 120 L CA -1.587 53.301 54.840 0.080 0.000 0.875 120 L CB 0.919 43.040 42.059 0.103 0.000 1.171 120 L HN -0.007 nan 8.230 nan 0.000 0.463 121 P HA 0.008 nan 4.420 nan 0.000 0.215 121 P C -0.670 176.702 177.300 0.121 0.000 1.157 121 P CA 0.629 63.795 63.100 0.109 0.000 0.856 121 P CB 0.341 32.104 31.700 0.106 0.000 0.786 122 V N -1.335 118.637 119.914 0.097 0.000 2.925 122 V HA 0.755 4.875 4.120 -0.000 0.000 0.311 122 V C -0.656 175.486 176.094 0.079 0.000 1.104 122 V CA -1.029 61.299 62.300 0.048 0.000 0.954 122 V CB 1.895 33.737 31.823 0.032 0.000 1.022 122 V HN 0.068 nan 8.190 nan 0.000 0.427 123 A N 1.893 124.761 122.820 0.080 0.000 2.475 123 A HA 0.971 5.291 4.320 -0.000 0.000 0.301 123 A C -0.555 177.112 177.584 0.139 0.000 1.059 123 A CA -0.454 51.691 52.037 0.181 0.000 0.710 123 A CB 2.373 21.583 19.000 0.350 0.000 1.288 123 A HN 0.868 nan 8.150 nan 0.000 0.408 124 T N 0.290 114.942 114.554 0.162 0.000 2.681 124 T HA 0.704 5.054 4.350 -0.000 0.000 0.296 124 T C -1.309 173.480 174.700 0.148 0.000 1.157 124 T CA -0.398 61.736 62.100 0.057 0.000 1.025 124 T CB 0.779 69.632 68.868 -0.025 0.000 1.441 124 T HN 0.606 nan 8.240 nan 0.000 0.504 125 L N 1.114 122.385 121.223 0.081 0.000 2.286 125 L HA 0.916 5.256 4.340 -0.000 0.000 0.265 125 L C -0.350 176.604 176.870 0.140 0.000 1.012 125 L CA -0.969 53.941 54.840 0.117 0.000 0.818 125 L CB 2.011 44.103 42.059 0.056 0.000 1.337 125 L HN 1.016 nan 8.230 nan 0.000 0.438 126 C N -0.667 118.710 119.300 0.127 0.000 3.312 126 C HA 0.829 5.289 4.460 -0.000 0.000 0.332 126 C C -1.160 173.906 174.990 0.126 0.000 1.340 126 C CA -0.713 58.361 59.018 0.094 0.000 1.265 126 C CB 1.224 29.007 27.740 0.073 0.000 1.563 126 C HN 1.016 nan 8.230 nan 0.000 0.471 127 H N 0.254 119.351 119.070 0.046 0.000 3.046 127 H HA 0.809 5.365 4.556 -0.000 0.000 0.361 127 H C -0.466 174.886 175.328 0.040 0.000 1.235 127 H CA 0.092 56.161 56.048 0.034 0.000 1.146 127 H CB 0.978 30.753 29.762 0.021 0.000 1.859 127 H HN 1.425 nan 8.280 nan 0.000 0.548 128 A N 2.222 125.152 122.820 0.183 0.000 2.462 128 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 128 A C 0.198 177.882 177.584 0.167 0.000 1.076 128 A CA 0.182 52.293 52.037 0.123 0.000 0.773 128 A CB -0.720 18.343 19.000 0.105 0.000 1.010 128 A HN 0.814 nan 8.150 nan 0.000 0.493 129 I N -0.495 120.134 120.570 0.098 0.000 2.969 129 I HA 0.691 4.861 4.170 -0.000 0.000 0.307 129 I C 0.221 176.395 176.117 0.094 0.000 1.149 129 I CA -0.779 60.575 61.300 0.089 0.000 1.008 129 I CB 2.098 40.109 38.000 0.017 0.000 1.232 129 I HN 0.623 nan 8.210 nan 0.000 0.435 130 S N 2.546 118.278 115.700 0.054 0.000 2.608 130 S HA 0.510 4.980 4.470 -0.000 0.000 0.261 130 S C 1.197 175.778 174.600 -0.032 0.000 1.314 130 S CA -0.034 58.191 58.200 0.042 0.000 0.992 130 S CB 1.452 64.662 63.200 0.016 0.000 0.935 130 S HN 1.017 nan 8.310 nan 0.000 0.564 131 A N 1.215 124.016 122.820 -0.031 0.000 1.969 131 A HA 0.204 4.524 4.320 -0.000 0.000 0.218 131 A C 2.373 179.810 177.584 -0.246 0.000 1.169 131 A CA 1.607 53.512 52.037 -0.221 0.000 0.635 131 A CB -1.653 17.327 19.000 -0.034 0.000 0.810 131 A HN 1.308 nan 8.150 nan 0.000 0.445 132 A N 0.056 122.802 122.820 -0.123 0.000 1.877 132 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 132 A C 1.907 179.425 177.584 -0.110 0.000 1.186 132 A CA 1.650 53.628 52.037 -0.099 0.000 0.620 132 A CB -0.530 18.438 19.000 -0.054 0.000 0.822 132 A HN 0.627 nan 8.150 nan 0.000 0.443 133 E N -0.273 119.868 120.200 -0.099 0.000 2.150 133 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 133 E C 2.161 178.684 176.600 -0.129 0.000 0.985 133 E CA 0.787 57.138 56.400 -0.082 0.000 0.814 133 E CB -0.266 29.410 29.700 -0.040 0.000 0.752 133 E HN 0.617 nan 8.360 nan 0.000 0.466 134 A N 1.304 123.979 122.820 -0.242 0.000 2.067 134 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 134 A C 2.291 179.721 177.584 -0.256 0.000 1.158 134 A CA 1.274 53.110 52.037 -0.335 0.000 0.661 134 A CB -0.364 18.126 19.000 -0.850 0.000 0.801 134 A HN 0.270 nan 8.150 nan 0.000 0.452 135 A N -0.107 122.583 122.820 -0.216 0.000 2.119 135 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 135 A C 0.649 178.188 177.584 -0.075 0.000 1.153 135 A CA 0.291 52.246 52.037 -0.137 0.000 0.692 135 A CB -0.146 18.784 19.000 -0.118 0.000 0.799 135 A HN 0.468 nan 8.150 nan 0.000 0.458 136 E N 0.117 120.276 120.200 -0.067 0.000 2.290 136 E HA 0.171 4.521 4.350 -0.000 0.000 0.277 136 E C -2.105 174.484 176.600 -0.018 0.000 1.035 136 E CA -1.945 54.435 56.400 -0.035 0.000 0.873 136 E CB 0.398 30.080 29.700 -0.029 0.000 1.029 136 E HN 0.141 nan 8.360 nan 0.000 0.419 137 P HA -0.104 nan 4.420 nan 0.000 0.226 137 P C 1.193 178.502 177.300 0.016 0.000 1.153 137 P CA 0.955 64.062 63.100 0.011 0.000 0.777 137 P CB 0.287 31.997 31.700 0.015 0.000 0.794 138 S N -3.275 112.431 115.700 0.010 0.000 2.527 138 S HA 0.058 4.528 4.470 -0.000 0.000 0.222 138 S C 0.926 175.536 174.600 0.017 0.000 0.985 138 S CA 0.292 58.501 58.200 0.015 0.000 0.921 138 S CB -1.024 62.182 63.200 0.011 0.000 0.772 138 S HN -0.036 nan 8.310 nan 0.000 0.529 139 T N 2.900 117.460 114.554 0.010 0.000 2.744 139 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 139 T C -0.492 174.226 174.700 0.029 0.000 0.957 139 T CA -0.415 61.691 62.100 0.010 0.000 1.002 139 T CB 1.482 70.343 68.868 -0.012 0.000 0.919 139 T HN 0.070 nan 8.240 nan 0.000 0.468 140 V N 5.285 125.235 119.914 0.059 0.000 2.408 140 V HA 0.295 4.415 4.120 -0.000 0.000 0.267 140 V C 0.337 176.500 176.094 0.115 0.000 1.047 140 V CA -0.564 61.800 62.300 0.106 0.000 0.937 140 V CB 0.713 32.645 31.823 0.182 0.000 0.999 140 V HN 0.655 nan 8.190 nan 0.000 0.472 141 K N 3.323 123.775 120.400 0.085 0.000 2.098 141 K HA 0.722 5.042 4.320 -0.000 0.000 0.261 141 K C -0.710 175.900 176.600 0.017 0.000 0.987 141 K CA -0.341 55.987 56.287 0.069 0.000 0.916 141 K CB 1.939 34.495 32.500 0.093 0.000 1.039 141 K HN 0.433 nan 8.250 nan 0.000 0.455 142 V N 2.113 121.992 119.914 -0.058 0.000 2.841 142 V HA 0.606 4.726 4.120 -0.000 0.000 0.310 142 V C -1.570 174.399 176.094 -0.208 0.000 1.090 142 V CA -0.758 61.370 62.300 -0.287 0.000 0.930 142 V CB 2.173 33.733 31.823 -0.438 0.000 1.014 142 V HN 0.402 nan 8.190 nan 0.000 0.425 143 V N 6.453 126.218 119.914 -0.249 0.000 2.540 143 V HA 0.693 4.813 4.120 -0.000 0.000 0.302 143 V C -0.142 175.838 176.094 -0.191 0.000 1.035 143 V CA -0.208 61.997 62.300 -0.157 0.000 0.873 143 V CB 1.837 33.614 31.823 -0.077 0.000 0.992 143 V HN 0.975 nan 8.190 nan 0.000 0.428 144 V N 2.159 121.981 119.914 -0.153 0.000 3.113 144 V HA 0.820 4.940 4.120 -0.000 0.000 0.316 144 V C -0.337 175.696 176.094 -0.102 0.000 1.125 144 V CA -0.804 61.410 62.300 -0.144 0.000 1.026 144 V CB 2.111 33.844 31.823 -0.150 0.000 1.080 144 V HN 0.903 nan 8.190 nan 0.000 0.444 145 N N -0.201 118.444 118.700 -0.091 0.000 2.643 145 N HA 0.324 5.064 4.740 -0.000 0.000 0.305 145 N C 1.079 176.549 175.510 -0.065 0.000 1.283 145 N CA 0.179 53.188 53.050 -0.068 0.000 0.946 145 N CB -0.108 38.346 38.487 -0.055 0.000 1.149 145 N HN 0.881 nan 8.380 nan 0.000 0.600 146 T N -2.742 111.782 114.554 -0.050 0.000 2.833 146 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 146 T C 1.339 176.011 174.700 -0.047 0.000 1.054 146 T CA 0.985 63.059 62.100 -0.043 0.000 1.135 146 T CB -0.285 68.565 68.868 -0.031 0.000 0.869 146 T HN 0.472 nan 8.240 nan 0.000 0.466 147 R N 0.964 121.432 120.500 -0.053 0.000 2.320 147 R HA 0.187 4.527 4.340 -0.000 0.000 0.211 147 R C 0.612 176.849 176.300 -0.105 0.000 0.931 147 R CA 0.117 56.181 56.100 -0.059 0.000 1.071 147 R CB -0.128 30.144 30.300 -0.046 0.000 1.025 147 R HN 0.544 nan 8.270 nan 0.000 0.495 148 Q N 0.099 119.829 119.800 -0.117 0.000 2.465 148 Q HA -0.157 4.183 4.340 -0.000 0.000 0.248 148 Q C -1.044 174.838 176.000 -0.196 0.000 0.819 148 Q CA 0.746 56.446 55.803 -0.171 0.000 1.219 148 Q CB -1.010 27.586 28.738 -0.237 0.000 1.472 148 Q HN 0.327 nan 8.270 nan 0.000 0.630 149 D N 0.398 120.714 120.400 -0.140 0.000 2.304 149 D HA 0.419 5.059 4.640 -0.000 0.000 0.250 149 D C 0.254 176.479 176.300 -0.124 0.000 1.107 149 D CA 0.306 54.237 54.000 -0.114 0.000 0.885 149 D CB 0.877 41.637 40.800 -0.067 0.000 1.192 149 D HN 0.328 nan 8.370 nan 0.000 0.436 150 A N 2.571 125.312 122.820 -0.133 0.000 2.450 150 A HA 0.202 4.522 4.320 -0.000 0.000 0.255 150 A C 1.227 178.725 177.584 -0.143 0.000 1.096 150 A CA -0.217 51.676 52.037 -0.240 0.000 0.778 150 A CB 0.187 18.940 19.000 -0.411 0.000 1.031 150 A HN 0.691 nan 8.150 nan 0.000 0.494 151 L N 1.005 122.140 121.223 -0.146 0.000 2.168 151 L HA 0.201 4.541 4.340 -0.000 0.000 0.203 151 L C 0.230 177.144 176.870 0.073 0.000 1.078 151 L CA 0.825 55.645 54.840 -0.034 0.000 0.780 151 L CB -0.063 41.977 42.059 -0.031 0.000 0.939 151 L HN 0.780 nan 8.230 nan 0.000 0.451 152 Y N -1.428 118.741 120.300 -0.220 0.000 2.620 152 Y HA 0.421 4.970 4.550 -0.000 0.000 0.331 152 Y C -1.749 173.980 175.900 -0.285 0.000 1.173 152 Y CA -1.849 56.175 58.100 -0.128 0.000 1.076 152 Y CB 1.159 39.598 38.460 -0.035 0.000 1.336 152 Y HN -0.220 nan 8.280 nan 0.000 0.459 153 F N 2.659 122.183 119.950 -0.710 0.000 2.495 153 F HA 0.745 5.272 4.527 -0.000 0.000 0.327 153 F C 0.108 175.456 175.800 -0.754 0.000 1.103 153 F CA -0.504 57.176 58.000 -0.532 0.000 0.949 153 F CB 2.254 41.025 39.000 -0.382 0.000 1.142 153 F HN 0.375 nan 8.300 nan 0.000 0.457 154 S N 1.532 117.129 115.700 -0.173 0.000 2.565 154 S HA 0.463 4.933 4.470 -0.000 0.000 0.269 154 S C 0.241 174.859 174.600 0.029 0.000 1.153 154 S CA -0.770 57.378 58.200 -0.086 0.000 0.835 154 S CB 1.530 64.764 63.200 0.058 0.000 1.122 154 S HN 0.734 nan 8.310 nan 0.000 0.462 155 R N 0.761 121.291 120.500 0.049 0.000 2.276 155 R HA 0.254 4.594 4.340 -0.000 0.000 0.196 155 R C 0.326 176.659 176.300 0.055 0.000 0.961 155 R CA 0.148 56.277 56.100 0.049 0.000 1.024 155 R CB 0.099 30.426 30.300 0.046 0.000 0.940 155 R HN 0.394 nan 8.270 nan 0.000 0.480 156 S N 1.721 117.472 115.700 0.086 0.000 2.592 156 S HA 0.203 4.673 4.470 -0.000 0.000 0.271 156 S C -2.388 172.271 174.600 0.100 0.000 1.326 156 S CA -1.100 57.159 58.200 0.098 0.000 1.024 156 S CB 1.207 64.491 63.200 0.139 0.000 0.921 156 S HN -0.079 nan 8.310 nan 0.000 0.527 157 P HA 0.238 nan 4.420 nan 0.000 0.273 157 P C -0.817 176.625 177.300 0.236 0.000 1.319 157 P CA -0.013 63.133 63.100 0.077 0.000 0.885 157 P CB -0.399 31.278 31.700 -0.038 0.000 1.015 158 I N 2.091 122.833 120.570 0.287 0.000 2.465 158 I HA 0.666 4.836 4.170 -0.000 0.000 0.291 158 I C -2.625 173.619 176.117 0.212 0.000 1.014 158 I CA -3.345 58.105 61.300 0.249 0.000 1.093 158 I CB 2.733 40.843 38.000 0.183 0.000 1.267 158 I HN 0.051 nan 8.210 nan 0.000 0.431 159 P HA 0.057 nan 4.420 nan 0.000 0.275 159 P C -1.062 176.338 177.300 0.167 0.000 1.228 159 P CA -0.010 63.122 63.100 0.053 0.000 0.786 159 P CB 0.709 32.367 31.700 -0.071 0.000 0.927 160 Y N 5.066 125.416 120.300 0.085 0.000 2.620 160 Y HA 0.073 4.622 4.550 -0.000 0.000 0.330 160 Y C -1.226 174.724 175.900 0.083 0.000 1.186 160 Y CA -1.223 56.936 58.100 0.098 0.000 1.467 160 Y CB 0.106 38.601 38.460 0.058 0.000 1.262 160 Y HN 0.281 nan 8.280 nan 0.000 0.550 161 P HA 0.092 nan 4.420 nan 0.000 0.220 161 P C 0.039 177.256 177.300 -0.139 0.000 1.806 161 P CA -0.024 62.959 63.100 -0.195 0.000 0.976 161 P CB 0.480 32.089 31.700 -0.152 0.000 1.952 162 R N 2.509 123.087 120.500 0.132 0.000 2.075 162 R HA -0.019 4.320 4.340 -0.000 0.000 0.232 162 R C 0.435 176.786 176.300 0.085 0.000 1.126 162 R CA 1.391 57.621 56.100 0.217 0.000 0.963 162 R CB -0.236 30.206 30.300 0.236 0.000 0.858 162 R HN 0.169 nan 8.270 nan 0.000 0.435 163 N N 0.361 119.092 118.700 0.051 0.000 2.800 163 N HA 0.216 4.955 4.740 -0.000 0.000 0.240 163 N C -0.159 175.354 175.510 0.005 0.000 1.096 163 N CA 0.497 53.561 53.050 0.023 0.000 0.877 163 N CB 1.554 40.051 38.487 0.017 0.000 1.138 163 N HN 0.255 nan 8.380 nan 0.000 0.509 164 A N 2.082 124.903 122.820 0.001 0.000 1.903 164 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 164 A C 1.913 179.502 177.584 0.008 0.000 1.191 164 A CA 1.637 53.676 52.037 0.002 0.000 0.638 164 A CB -0.284 18.715 19.000 -0.000 0.000 0.823 164 A HN 0.640 nan 8.150 nan 0.000 0.451 165 E N -0.302 119.901 120.200 0.004 0.000 2.401 165 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 165 E C 1.135 177.728 176.600 -0.011 0.000 1.023 165 E CA 1.214 57.614 56.400 0.001 0.000 0.859 165 E CB -0.221 29.480 29.700 0.002 0.000 0.780 165 E HN 0.497 nan 8.360 nan 0.000 0.523 166 K N 0.606 120.994 120.400 -0.021 0.000 2.284 166 K HA 0.248 4.568 4.320 -0.000 0.000 0.198 166 K C 0.801 177.353 176.600 -0.079 0.000 1.048 166 K CA 0.649 56.913 56.287 -0.039 0.000 0.987 166 K CB 0.187 32.669 32.500 -0.030 0.000 0.800 166 K HN 0.170 nan 8.250 nan 0.000 0.486 167 A N 2.229 124.988 122.820 -0.101 0.000 2.477 167 A HA 0.199 4.519 4.320 -0.000 0.000 0.246 167 A C -0.043 177.364 177.584 -0.295 0.000 1.078 167 A CA 0.054 51.942 52.037 -0.247 0.000 0.770 167 A CB 0.176 19.025 19.000 -0.252 0.000 1.011 167 A HN 0.161 nan 8.150 nan 0.000 0.494 168 R N 1.876 122.115 120.500 -0.435 0.000 2.575 168 R HA 0.512 4.852 4.340 -0.000 0.000 0.293 168 R C -1.904 174.118 176.300 -0.464 0.000 0.983 168 R CA -0.411 55.517 56.100 -0.287 0.000 0.887 168 R CB 1.212 31.424 30.300 -0.147 0.000 1.184 168 R HN 0.761 nan 8.270 nan 0.000 0.445 169 Y N 3.408 123.693 120.300 -0.024 0.000 2.446 169 Y HA 0.501 5.051 4.550 -0.000 0.000 0.338 169 Y C -0.043 175.830 175.900 -0.045 0.000 1.055 169 Y CA -0.719 57.361 58.100 -0.033 0.000 1.101 169 Y CB 1.846 40.286 38.460 -0.032 0.000 1.221 169 Y HN 0.282 nan 8.280 nan 0.000 0.460 170 L N 3.087 124.367 121.223 0.096 0.000 2.385 170 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 170 L C -0.624 176.230 176.870 -0.028 0.000 0.990 170 L CA -0.945 53.895 54.840 0.000 0.000 0.821 170 L CB 2.182 44.224 42.059 -0.028 0.000 1.279 170 L HN 0.507 nan 8.230 nan 0.000 0.412 171 K N 1.758 122.063 120.400 -0.160 0.000 2.185 171 K HA 0.293 4.613 4.320 -0.000 0.000 0.269 171 K C -0.769 175.780 176.600 -0.086 0.000 0.987 171 K CA -0.704 55.480 56.287 -0.171 0.000 0.865 171 K CB 1.019 33.289 32.500 -0.383 0.000 1.090 171 K HN 0.536 nan 8.250 nan 0.000 0.450 172 H N 2.762 121.806 119.070 -0.043 0.000 2.767 172 H HA 0.200 4.756 4.556 -0.000 0.000 0.316 172 H C -1.208 174.111 175.328 -0.014 0.000 1.059 172 H CA -0.167 55.898 56.048 0.029 0.000 1.461 172 H CB 0.681 30.545 29.762 0.170 0.000 1.475 172 H HN 0.210 nan 8.280 nan 0.000 0.531 173 V N 5.661 125.364 119.914 -0.352 0.000 2.333 173 V HA 0.209 4.329 4.120 -0.000 0.000 0.274 173 V C 1.358 177.036 176.094 -0.694 0.000 1.028 173 V CA -0.070 62.020 62.300 -0.351 0.000 0.851 173 V CB 1.353 33.127 31.823 -0.082 0.000 1.000 173 V HN 1.088 nan 8.190 nan 0.000 0.456 174 G N 6.057 114.477 108.800 -0.634 0.000 3.272 174 G HA2 0.060 4.020 3.960 -0.000 0.000 0.220 174 G HA3 0.060 4.020 3.960 -0.000 0.000 0.220 174 G C 0.198 174.893 174.900 -0.341 0.000 1.130 174 G CA 0.190 44.975 45.100 -0.524 0.000 1.657 174 G HN 0.616 nan 8.290 nan 0.000 0.557 175 I N -0.210 120.106 120.570 -0.422 0.000 2.404 175 I HA 0.458 4.627 4.170 -0.000 0.000 0.293 175 I C -0.750 175.168 176.117 -0.331 0.000 0.992 175 I CA -0.999 60.183 61.300 -0.197 0.000 1.149 175 I CB 1.661 39.602 38.000 -0.099 0.000 1.315 175 I HN 0.031 nan 8.210 nan 0.000 0.446 176 Y N 3.661 123.953 120.300 -0.013 0.000 2.576 176 Y HA 0.752 5.302 4.550 -0.000 0.000 0.346 176 Y C -0.023 175.788 175.900 -0.148 0.000 1.018 176 Y CA -1.017 56.995 58.100 -0.147 0.000 1.050 176 Y CB 2.115 40.363 38.460 -0.353 0.000 1.280 176 Y HN 0.523 nan 8.280 nan 0.000 0.474 177 A N 1.892 124.671 122.820 -0.068 0.000 2.335 177 A HA 0.792 5.112 4.320 -0.000 0.000 0.304 177 A C -2.096 175.433 177.584 -0.092 0.000 1.118 177 A CA -0.602 51.440 52.037 0.009 0.000 0.757 177 A CB 0.304 19.331 19.000 0.045 0.000 1.188 177 A HN 0.685 nan 8.150 nan 0.000 0.460 178 Y N 0.770 121.165 120.300 0.158 0.000 2.446 178 Y HA 0.649 5.199 4.550 -0.000 0.000 0.345 178 Y C 0.574 176.569 175.900 0.158 0.000 0.984 178 Y CA -0.714 57.466 58.100 0.133 0.000 1.058 178 Y CB 1.772 40.274 38.460 0.071 0.000 1.220 178 Y HN 0.802 nan 8.280 nan 0.000 0.455 179 R N 1.283 121.954 120.500 0.285 0.000 2.539 179 R HA 0.236 4.576 4.340 -0.000 0.000 0.275 179 R C 1.541 177.983 176.300 0.236 0.000 1.077 179 R CA -0.191 56.033 56.100 0.207 0.000 1.097 179 R CB 0.557 30.944 30.300 0.145 0.000 1.018 179 R HN 0.798 nan 8.270 nan 0.000 0.483 180 R N 1.984 122.623 120.500 0.231 0.000 2.103 180 R HA -0.198 4.141 4.340 -0.000 0.000 0.242 180 R C 1.027 177.384 176.300 0.095 0.000 1.142 180 R CA 2.374 58.613 56.100 0.232 0.000 0.960 180 R CB -0.258 30.181 30.300 0.231 0.000 0.858 180 R HN 0.876 nan 8.270 nan 0.000 0.439 181 D N -0.363 120.090 120.400 0.088 0.000 2.178 181 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 181 D C 1.774 178.109 176.300 0.058 0.000 0.980 181 D CA 1.151 55.187 54.000 0.060 0.000 0.842 181 D CB -0.230 40.606 40.800 0.060 0.000 0.948 181 D HN 0.228 nan 8.370 nan 0.000 0.472 182 V N 1.354 121.321 119.914 0.087 0.000 2.358 182 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 182 V C 2.833 178.959 176.094 0.053 0.000 1.047 182 V CA 1.129 63.494 62.300 0.107 0.000 1.035 182 V CB -0.542 31.398 31.823 0.195 0.000 0.658 182 V HN 0.201 nan 8.190 nan 0.000 0.452 183 L N -0.581 120.608 121.223 -0.057 0.000 2.141 183 L HA -0.194 4.145 4.340 -0.000 0.000 0.209 183 L C 2.629 179.418 176.870 -0.136 0.000 1.094 183 L CA 1.402 56.115 54.840 -0.213 0.000 0.763 183 L CB -0.577 41.221 42.059 -0.435 0.000 0.908 183 L HN 0.372 nan 8.230 nan 0.000 0.437 184 Q N -0.216 119.531 119.800 -0.088 0.000 2.224 184 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 184 Q C 1.379 177.387 176.000 0.013 0.000 0.970 184 Q CA 0.960 56.733 55.803 -0.051 0.000 0.865 184 Q CB 0.037 28.764 28.738 -0.019 0.000 0.922 184 Q HN 0.517 nan 8.270 nan 0.000 0.445 185 N N -0.815 117.903 118.700 0.031 0.000 2.280 185 N HA -0.036 4.704 4.740 -0.000 0.000 0.192 185 N C 0.877 176.408 175.510 0.036 0.000 1.109 185 N CA 0.131 53.201 53.050 0.033 0.000 0.855 185 N CB 0.208 38.712 38.487 0.028 0.000 0.974 185 N HN 0.257 nan 8.380 nan 0.000 0.482 186 Y N 2.785 123.042 120.300 -0.072 0.000 2.128 186 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 186 Y C 2.578 178.442 175.900 -0.061 0.000 1.154 186 Y CA 2.007 60.056 58.100 -0.085 0.000 1.149 186 Y CB -0.248 38.118 38.460 -0.157 0.000 0.976 186 Y HN 0.097 nan 8.280 nan 0.000 0.505 187 S N -0.723 115.015 115.700 0.063 0.000 2.500 187 S HA -0.213 4.257 4.470 -0.000 0.000 0.239 187 S C 1.546 176.110 174.600 -0.060 0.000 0.989 187 S CA 1.357 59.562 58.200 0.009 0.000 0.951 187 S CB -0.424 62.815 63.200 0.064 0.000 0.759 187 S HN 0.678 nan 8.310 nan 0.000 0.523 188 Q N 0.221 119.979 119.800 -0.071 0.000 2.408 188 Q HA 0.331 4.671 4.340 -0.000 0.000 0.205 188 Q C -0.092 175.845 176.000 -0.104 0.000 0.919 188 Q CA -0.010 55.754 55.803 -0.065 0.000 0.932 188 Q CB 0.010 28.726 28.738 -0.035 0.000 1.058 188 Q HN 0.559 nan 8.270 nan 0.000 0.517 189 L N 3.970 125.081 121.223 -0.186 0.000 2.410 189 L HA 0.197 4.537 4.340 -0.000 0.000 0.273 189 L C -1.878 174.885 176.870 -0.179 0.000 1.144 189 L CA -1.544 53.174 54.840 -0.203 0.000 0.863 189 L CB -0.143 41.721 42.059 -0.325 0.000 1.140 189 L HN -0.027 nan 8.230 nan 0.000 0.463 190 P HA 0.171 nan 4.420 nan 0.000 0.277 190 P C -0.698 176.555 177.300 -0.079 0.000 1.240 190 P CA -0.582 62.470 63.100 -0.080 0.000 0.798 190 P CB 0.961 32.631 31.700 -0.050 0.000 0.979 191 E N 0.476 120.641 120.200 -0.058 0.000 2.383 191 E HA 0.223 4.572 4.350 -0.000 0.000 0.264 191 E C 0.340 176.928 176.600 -0.019 0.000 1.050 191 E CA -0.114 56.262 56.400 -0.040 0.000 0.896 191 E CB 0.480 30.167 29.700 -0.022 0.000 0.982 191 E HN 0.480 nan 8.360 nan 0.000 0.424 192 S N 2.496 118.194 115.700 -0.004 0.000 2.638 192 S HA 0.195 4.665 4.470 -0.000 0.000 0.298 192 S C 0.876 175.492 174.600 0.027 0.000 1.111 192 S CA -0.908 57.300 58.200 0.014 0.000 1.027 192 S CB 1.641 64.858 63.200 0.028 0.000 1.064 192 S HN 0.629 nan 8.310 nan 0.000 0.525 193 M N 1.117 120.735 119.600 0.029 0.000 2.080 193 M HA 0.009 4.489 4.480 -0.000 0.000 0.260 193 M C -1.288 175.046 176.300 0.056 0.000 1.068 193 M CA 1.784 57.104 55.300 0.034 0.000 1.109 193 M CB -2.379 30.237 32.600 0.027 0.000 1.342 193 M HN 0.499 nan 8.290 nan 0.000 0.405 194 P HA -0.152 nan 4.420 nan 0.000 0.217 194 P C 1.346 178.713 177.300 0.112 0.000 1.150 194 P CA 1.394 64.574 63.100 0.134 0.000 0.832 194 P CB -0.270 31.556 31.700 0.210 0.000 0.787 195 E N 0.150 120.397 120.200 0.080 0.000 2.051 195 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 195 E C 1.908 178.534 176.600 0.043 0.000 0.991 195 E CA 1.251 57.682 56.400 0.051 0.000 0.799 195 E CB -0.276 29.443 29.700 0.031 0.000 0.748 195 E HN 0.284 nan 8.360 nan 0.000 0.449 196 Q N -0.171 119.653 119.800 0.039 0.000 2.167 196 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 196 Q C 2.115 178.138 176.000 0.039 0.000 0.970 196 Q CA 1.174 56.997 55.803 0.033 0.000 0.855 196 Q CB -0.044 28.710 28.738 0.027 0.000 0.911 196 Q HN 0.333 nan 8.270 nan 0.000 0.438 197 A N 1.279 124.130 122.820 0.050 0.000 1.872 197 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 197 A C 1.899 179.518 177.584 0.058 0.000 1.187 197 A CA 1.032 53.101 52.037 0.054 0.000 0.614 197 A CB -0.130 18.908 19.000 0.064 0.000 0.826 197 A HN 0.180 nan 8.150 nan 0.000 0.442 198 E N -0.737 119.504 120.200 0.069 0.000 2.216 198 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 198 E C 0.127 176.752 176.600 0.043 0.000 0.988 198 E CA 0.794 57.231 56.400 0.061 0.000 0.834 198 E CB 0.030 29.767 29.700 0.062 0.000 0.772 198 E HN 0.374 nan 8.360 nan 0.000 0.479 199 S N -0.158 115.565 115.700 0.039 0.000 3.886 199 S HA -0.152 4.317 4.470 -0.000 0.000 0.398 199 S C -0.494 174.123 174.600 0.028 0.000 0.931 199 S CA 0.063 58.282 58.200 0.032 0.000 1.217 199 S CB -1.452 61.767 63.200 0.032 0.000 0.874 199 S HN 0.204 nan 8.310 nan 0.000 0.521 200 L N 1.710 122.944 121.223 0.018 0.000 2.415 200 L HA 0.398 4.738 4.340 -0.000 0.000 0.268 200 L C 1.094 177.956 176.870 -0.012 0.000 0.984 200 L CA -0.493 54.346 54.840 -0.002 0.000 0.853 200 L CB 1.470 43.510 42.059 -0.032 0.000 1.215 200 L HN 0.373 nan 8.230 nan 0.000 0.419 201 E N 2.126 122.326 120.200 -0.001 0.000 2.204 201 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 201 E C 1.653 178.242 176.600 -0.019 0.000 0.990 201 E CA 1.326 57.730 56.400 0.007 0.000 0.821 201 E CB 0.389 30.104 29.700 0.025 0.000 0.750 201 E HN 0.725 nan 8.360 nan 0.000 0.477 202 Q N 0.405 120.149 119.800 -0.093 0.000 2.364 202 Q HA -0.157 4.182 4.340 -0.000 0.000 0.207 202 Q C 1.934 177.869 176.000 -0.108 0.000 0.970 202 Q CA 0.883 56.589 55.803 -0.162 0.000 0.888 202 Q CB -0.349 28.166 28.738 -0.371 0.000 0.951 202 Q HN 0.420 nan 8.270 nan 0.000 0.469 203 L N 0.436 121.620 121.223 -0.065 0.000 2.465 203 L HA 0.026 4.366 4.340 -0.000 0.000 0.224 203 L C 2.744 179.642 176.870 0.047 0.000 1.145 203 L CA 0.581 55.441 54.840 0.032 0.000 0.834 203 L CB -0.345 41.751 42.059 0.061 0.000 0.944 203 L HN 0.196 nan 8.230 nan 0.000 0.451 204 R N 0.554 121.063 120.500 0.016 0.000 2.115 204 R HA -0.095 4.245 4.340 -0.000 0.000 0.226 204 R C 2.193 178.490 176.300 -0.005 0.000 1.100 204 R CA 0.958 57.050 56.100 -0.012 0.000 0.980 204 R CB 0.038 30.301 30.300 -0.062 0.000 0.875 204 R HN 0.336 nan 8.270 nan 0.000 0.445 205 L N -0.086 121.160 121.223 0.038 0.000 2.044 205 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 205 L C 2.542 179.459 176.870 0.077 0.000 1.075 205 L CA 1.167 56.050 54.840 0.070 0.000 0.747 205 L CB -0.303 41.826 42.059 0.118 0.000 0.903 205 L HN 0.234 nan 8.230 nan 0.000 0.435 206 M N -0.362 119.298 119.600 0.100 0.000 2.213 206 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 206 M C 1.968 178.324 176.300 0.094 0.000 1.062 206 M CA 1.676 57.051 55.300 0.125 0.000 1.105 206 M CB -0.744 31.974 32.600 0.196 0.000 1.385 206 M HN 0.287 nan 8.290 nan 0.000 0.417 207 N N 1.022 119.768 118.700 0.076 0.000 2.166 207 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 207 N C 1.406 176.934 175.510 0.029 0.000 1.019 207 N CA 1.669 54.749 53.050 0.051 0.000 0.856 207 N CB -0.024 38.484 38.487 0.036 0.000 0.993 207 N HN 0.294 nan 8.380 nan 0.000 0.426 208 A N -1.013 121.820 122.820 0.022 0.000 2.238 208 A HA 0.374 4.694 4.320 -0.000 0.000 0.208 208 A C 1.437 179.037 177.584 0.026 0.000 1.177 208 A CA 0.669 52.714 52.037 0.012 0.000 0.804 208 A CB -0.778 18.220 19.000 -0.004 0.000 0.823 208 A HN 0.526 nan 8.150 nan 0.000 0.482 209 G N -0.807 108.017 108.800 0.040 0.000 2.136 209 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 209 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 209 G C 0.040 174.970 174.900 0.051 0.000 0.989 209 G CA 0.214 45.340 45.100 0.042 0.000 0.682 209 G HN 0.475 nan 8.290 nan 0.000 0.522 210 I N 0.918 121.526 120.570 0.063 0.000 2.371 210 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 210 I C 0.690 176.858 176.117 0.085 0.000 1.028 210 I CA -0.792 60.554 61.300 0.076 0.000 1.345 210 I CB 0.910 38.965 38.000 0.092 0.000 1.407 210 I HN 0.163 nan 8.210 nan 0.000 0.501 211 N N 7.237 125.982 118.700 0.074 0.000 2.518 211 N HA 0.333 5.073 4.740 -0.000 0.000 0.266 211 N C -0.963 174.597 175.510 0.084 0.000 1.196 211 N CA 0.195 53.286 53.050 0.069 0.000 0.947 211 N CB 0.634 39.149 38.487 0.046 0.000 1.098 211 N HN 0.413 nan 8.380 nan 0.000 0.450 212 I N 2.495 123.119 120.570 0.091 0.000 2.448 212 I HA 0.260 4.430 4.170 -0.000 0.000 0.281 212 I C 0.098 176.240 176.117 0.043 0.000 1.027 212 I CA -0.778 60.588 61.300 0.111 0.000 1.111 212 I CB 1.481 39.612 38.000 0.219 0.000 1.236 212 I HN 0.426 nan 8.210 nan 0.000 0.452 213 R N 4.020 124.510 120.500 -0.015 0.000 2.357 213 R HA 0.485 4.825 4.340 -0.000 0.000 0.296 213 R C -0.772 175.377 176.300 -0.252 0.000 1.052 213 R CA -0.044 55.944 56.100 -0.186 0.000 0.988 213 R CB 1.068 31.201 30.300 -0.277 0.000 1.025 213 R HN 0.502 nan 8.270 nan 0.000 0.469 214 T N 5.488 119.846 114.554 -0.328 0.000 2.772 214 T HA 0.352 4.702 4.350 -0.000 0.000 0.288 214 T C -0.885 173.616 174.700 -0.332 0.000 0.994 214 T CA -0.303 61.672 62.100 -0.208 0.000 0.951 214 T CB 0.215 69.022 68.868 -0.101 0.000 0.933 214 T HN 0.301 nan 8.240 nan 0.000 0.447 215 F N 1.929 121.893 119.950 0.024 0.000 2.408 215 F HA 0.367 4.894 4.527 -0.000 0.000 0.344 215 F C 0.992 176.806 175.800 0.023 0.000 1.112 215 F CA -1.061 56.949 58.000 0.017 0.000 1.096 215 F CB 0.955 39.961 39.000 0.011 0.000 1.129 215 F HN 0.470 nan 8.300 nan 0.000 0.486 216 E N 3.228 123.536 120.200 0.180 0.000 2.259 216 E HA 0.518 4.867 4.350 -0.000 0.000 0.281 216 E C -0.947 175.726 176.600 0.122 0.000 1.027 216 E CA -0.535 55.940 56.400 0.125 0.000 0.838 216 E CB 1.084 30.831 29.700 0.079 0.000 1.066 216 E HN 0.551 nan 8.360 nan 0.000 0.401 217 V N 0.527 120.511 119.914 0.116 0.000 3.156 217 V HA 0.872 4.992 4.120 -0.000 0.000 0.311 217 V C -0.161 175.973 176.094 0.067 0.000 1.208 217 V CA -0.816 61.530 62.300 0.077 0.000 1.063 217 V CB 1.036 32.892 31.823 0.056 0.000 1.098 217 V HN 0.769 nan 8.190 nan 0.000 0.452 218 A N 0.464 123.288 122.820 0.007 0.000 2.332 218 A HA 0.799 5.119 4.320 -0.000 0.000 0.258 218 A C 0.826 178.305 177.584 -0.176 0.000 1.087 218 A CA 0.035 52.047 52.037 -0.042 0.000 0.802 218 A CB -0.036 18.936 19.000 -0.048 0.000 1.042 218 A HN 2.419 nan 8.150 nan 0.000 0.489 219 A N 1.234 123.868 122.820 -0.310 0.000 2.584 219 A HA 0.442 4.762 4.320 -0.000 0.000 0.239 219 A C 0.974 178.274 177.584 -0.474 0.000 1.043 219 A CA 0.835 52.430 52.037 -0.738 0.000 0.756 219 A CB -0.807 17.948 19.000 -0.409 0.000 0.963 219 A HN 1.572 nan 8.150 nan 0.000 0.511 220 T N 0.944 115.186 114.554 -0.519 0.000 2.927 220 T HA 0.650 5.000 4.350 -0.000 0.000 0.281 220 T C 0.642 175.270 174.700 -0.120 0.000 0.998 220 T CA -0.128 61.854 62.100 -0.197 0.000 1.019 220 T CB 1.436 70.256 68.868 -0.080 0.000 1.061 220 T HN 1.217 nan 8.240 nan 0.000 0.518 221 G N 1.359 110.115 108.800 -0.075 0.000 2.569 221 G HA2 0.526 4.486 3.960 -0.000 0.000 0.249 221 G HA3 0.526 4.486 3.960 -0.000 0.000 0.249 221 G C -2.176 172.704 174.900 -0.032 0.000 1.216 221 G CA -1.231 43.837 45.100 -0.054 0.000 0.845 221 G HN 0.781 nan 8.290 nan 0.000 0.568 222 P HA 0.266 nan 4.420 nan 0.000 0.274 222 P C 0.420 177.711 177.300 -0.016 0.000 1.231 222 P CA -0.088 63.003 63.100 -0.014 0.000 0.790 222 P CB 1.300 32.991 31.700 -0.015 0.000 0.951 223 G N 0.388 109.183 108.800 -0.008 0.000 2.547 223 G HA2 0.448 4.408 3.960 -0.000 0.000 0.291 223 G HA3 0.448 4.408 3.960 -0.000 0.000 0.291 223 G C -0.854 174.041 174.900 -0.008 0.000 1.211 223 G CA -0.614 44.481 45.100 -0.007 0.000 0.950 223 G HN 0.358 nan 8.290 nan 0.000 0.504 224 V N 1.273 121.183 119.914 -0.006 0.000 2.275 224 V HA 0.274 4.393 4.120 -0.000 0.000 0.272 224 V C -0.226 175.865 176.094 -0.005 0.000 1.028 224 V CA -0.375 61.921 62.300 -0.008 0.000 0.810 224 V CB 0.905 32.722 31.823 -0.010 0.000 1.043 224 V HN 0.821 nan 8.190 nan 0.000 0.453 225 D N 1.853 122.251 120.400 -0.004 0.000 2.626 225 D HA 0.083 4.723 4.640 -0.000 0.000 0.274 225 D C 1.011 177.308 176.300 -0.005 0.000 1.045 225 D CA 0.706 54.705 54.000 -0.002 0.000 0.925 225 D CB 1.244 42.045 40.800 0.002 0.000 1.260 225 D HN 0.635 nan 8.370 nan 0.000 0.490 226 T N -0.803 113.748 114.554 -0.005 0.000 2.940 226 T HA 0.314 4.664 4.350 -0.000 0.000 0.288 226 T C -2.123 172.572 174.700 -0.008 0.000 1.033 226 T CA -1.704 60.393 62.100 -0.005 0.000 1.033 226 T CB 2.689 71.556 68.868 -0.003 0.000 1.079 226 T HN -0.279 nan 8.240 nan 0.000 0.496 227 P HA -0.018 nan 4.420 nan 0.000 0.225 227 P C 1.330 178.626 177.300 -0.008 0.000 1.148 227 P CA 0.762 63.857 63.100 -0.008 0.000 0.779 227 P CB -0.197 31.499 31.700 -0.006 0.000 0.780 228 A N -0.332 122.484 122.820 -0.007 0.000 1.898 228 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 228 A C 2.461 180.039 177.584 -0.009 0.000 1.183 228 A CA 1.283 53.316 52.037 -0.007 0.000 0.622 228 A CB -1.502 17.495 19.000 -0.005 0.000 0.824 228 A HN 0.225 nan 8.150 nan 0.000 0.444 229 C N -1.077 118.217 119.300 -0.009 0.000 2.440 229 C HA -0.027 4.433 4.460 -0.000 0.000 0.278 229 C C 2.514 177.494 174.990 -0.017 0.000 1.295 229 C CA 1.014 60.025 59.018 -0.012 0.000 1.738 229 C CB -1.359 26.375 27.740 -0.010 0.000 1.987 229 C HN 0.667 nan 8.230 nan 0.000 0.492 230 L N 1.414 122.628 121.223 -0.015 0.000 2.046 230 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 230 L C 2.439 179.297 176.870 -0.019 0.000 1.077 230 L CA 2.010 56.840 54.840 -0.018 0.000 0.747 230 L CB -0.708 41.343 42.059 -0.014 0.000 0.896 230 L HN 0.255 nan 8.230 nan 0.000 0.432 231 E N -0.201 119.989 120.200 -0.015 0.000 2.150 231 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 231 E C 2.115 178.704 176.600 -0.019 0.000 0.985 231 E CA 1.000 57.391 56.400 -0.015 0.000 0.814 231 E CB -0.139 29.555 29.700 -0.011 0.000 0.752 231 E HN 0.568 nan 8.360 nan 0.000 0.466 232 K N 0.843 121.231 120.400 -0.020 0.000 2.062 232 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 232 K C 2.087 178.668 176.600 -0.032 0.000 1.051 232 K CA 0.743 57.017 56.287 -0.023 0.000 0.941 232 K CB 0.174 32.663 32.500 -0.020 0.000 0.719 232 K HN -0.108 nan 8.250 nan 0.000 0.440 233 V N 1.436 121.327 119.914 -0.038 0.000 2.407 233 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 233 V C 2.322 178.376 176.094 -0.067 0.000 1.055 233 V CA 1.712 63.979 62.300 -0.055 0.000 1.049 233 V CB -0.496 31.291 31.823 -0.060 0.000 0.662 233 V HN 0.325 nan 8.190 nan 0.000 0.455 234 R N 0.051 120.520 120.500 -0.052 0.000 2.081 234 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 234 R C 2.455 178.730 176.300 -0.041 0.000 1.131 234 R CA 1.568 57.639 56.100 -0.048 0.000 0.960 234 R CB -0.592 29.692 30.300 -0.028 0.000 0.856 234 R HN 0.543 nan 8.270 nan 0.000 0.436 235 A N 1.035 123.835 122.820 -0.033 0.000 1.877 235 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 235 A C 2.165 179.730 177.584 -0.033 0.000 1.186 235 A CA 1.133 53.154 52.037 -0.028 0.000 0.620 235 A CB -0.552 18.435 19.000 -0.022 0.000 0.822 235 A HN 0.192 nan 8.150 nan 0.000 0.443 236 L N -1.065 120.134 121.223 -0.041 0.000 2.083 236 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 236 L C 2.744 179.582 176.870 -0.054 0.000 1.083 236 L CA 1.284 56.097 54.840 -0.044 0.000 0.752 236 L CB -0.350 41.680 42.059 -0.048 0.000 0.899 236 L HN 0.429 nan 8.230 nan 0.000 0.433 237 M N -1.372 118.185 119.600 -0.072 0.000 2.492 237 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 237 M C 2.310 178.577 176.300 -0.054 0.000 1.090 237 M CA 1.015 56.262 55.300 -0.088 0.000 1.110 237 M CB -0.287 32.215 32.600 -0.163 0.000 1.407 237 M HN 0.287 nan 8.290 nan 0.000 0.470 238 A N 1.125 123.921 122.820 -0.040 0.000 1.874 238 A HA -0.186 4.133 4.320 -0.000 0.000 0.214 238 A C 2.029 179.601 177.584 -0.018 0.000 1.189 238 A CA 1.330 53.353 52.037 -0.022 0.000 0.615 238 A CB -0.697 18.292 19.000 -0.018 0.000 0.830 238 A HN 0.644 nan 8.150 nan 0.000 0.443 239 Q N -0.379 119.408 119.800 -0.022 0.000 2.364 239 Q HA -0.076 4.264 4.340 -0.000 0.000 0.207 239 Q C 1.393 177.382 176.000 -0.019 0.000 0.970 239 Q CA 1.362 57.154 55.803 -0.018 0.000 0.888 239 Q CB -0.373 28.354 28.738 -0.019 0.000 0.951 239 Q HN 0.731 nan 8.270 nan 0.000 0.469 240 E N 0.575 120.761 120.200 -0.024 0.000 2.485 240 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 240 E C -0.287 176.304 176.600 -0.015 0.000 1.098 240 E CA -0.111 56.275 56.400 -0.023 0.000 0.878 240 E CB 0.198 29.878 29.700 -0.032 0.000 0.939 240 E HN 0.374 nan 8.360 nan 0.000 0.503 241 L N 0.000 121.216 121.223 -0.012 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 241 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502