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 2xmx_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETLTVHAPSP STNLPSYGNG AFSLSAPHVP GAGPLLVQVV YSFFQSPNMC DATA SEQUENCE LQALTQLEDY IKKHGASNPL TLQIISTNIG YFCNADRNLV LHPGISVYDA DATA SEQUENCE YHFAKPAPSQ YDYRSMNMKQ MSGNVTTPIV ALAHYLWGNG AERSVNIANI DATA SEQUENCE GLKISPMKIN QIKDIIKSGV VGTFPVSTKF THATGDYNVI TGAYLGNITL DATA SEQUENCE KTEGTLTISA NGSWTYNGVV RSYDDKYDFN ASTHRGIIGE SLTRLGAMFS DATA SEQUENCE GKEYQILLPG EIHIKESGKR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.596 176.600 -0.007 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 2 E CB 0.000 29.707 29.700 0.012 0.000 0.812 3 T N 0.063 114.623 114.554 0.010 0.000 2.899 3 T HA 0.628 4.944 4.350 -0.056 0.000 0.284 3 T C 0.309 175.046 174.700 0.062 0.000 1.004 3 T CA -0.845 61.261 62.100 0.010 0.000 1.043 3 T CB 0.505 69.402 68.868 0.049 0.000 1.013 3 T HN 0.426 nan 8.240 nan 0.000 0.518 4 L N 0.876 122.161 121.223 0.104 0.000 2.375 4 L HA 0.498 4.804 4.340 -0.056 0.000 0.268 4 L C 0.563 177.616 176.870 0.305 0.000 1.058 4 L CA -0.868 54.097 54.840 0.209 0.000 0.803 4 L CB 1.692 43.923 42.059 0.287 0.000 1.212 4 L HN 0.740 nan 8.230 nan 0.000 0.451 5 T N 1.261 115.960 114.554 0.240 0.000 2.795 5 T HA 0.437 4.753 4.350 -0.056 0.000 0.282 5 T C -0.337 174.488 174.700 0.210 0.000 0.980 5 T CA -0.412 61.813 62.100 0.209 0.000 1.012 5 T CB 1.482 70.442 68.868 0.154 0.000 0.936 5 T HN 0.165 nan 8.240 nan 0.000 0.457 6 V N 5.832 125.840 119.914 0.156 0.000 2.439 6 V HA 0.266 4.352 4.120 -0.056 0.000 0.282 6 V C 0.679 176.913 176.094 0.233 0.000 1.039 6 V CA -1.077 61.273 62.300 0.083 0.000 0.913 6 V CB 0.558 32.323 31.823 -0.097 0.000 0.983 6 V HN 0.899 nan 8.190 nan 0.000 0.460 7 H N 3.142 122.288 119.070 0.126 0.000 2.707 7 H HA 0.535 5.066 4.556 -0.041 0.000 0.359 7 H C 0.266 175.422 175.328 -0.287 0.000 1.113 7 H CA -0.221 55.824 56.048 -0.006 0.000 1.422 7 H CB 0.725 30.452 29.762 -0.058 0.000 1.443 7 H HN 0.715 nan 8.280 nan 0.000 0.591 8 A N 3.935 126.383 122.820 -0.620 0.000 2.498 8 A HA 0.219 4.505 4.320 -0.056 0.000 0.239 8 A C -2.139 174.950 177.584 -0.825 0.000 1.068 8 A CA -1.210 49.947 52.037 -1.467 0.000 0.766 8 A CB -0.601 17.879 19.000 -0.866 0.000 1.003 8 A HN 0.612 nan 8.150 nan 0.000 0.497 9 P HA 0.213 nan 4.420 nan 0.000 0.268 9 P C -0.286 176.907 177.300 -0.179 0.000 1.204 9 P CA 0.314 63.219 63.100 -0.326 0.000 0.768 9 P CB 0.791 32.446 31.700 -0.076 0.000 0.842 10 S N 2.175 117.814 115.700 -0.102 0.000 2.588 10 S HA 0.531 4.967 4.470 -0.056 0.000 0.269 10 S C -2.518 172.043 174.600 -0.065 0.000 1.157 10 S CA -1.337 56.801 58.200 -0.103 0.000 0.824 10 S CB 1.640 64.784 63.200 -0.095 0.000 1.126 10 S HN 0.097 nan 8.310 nan 0.000 0.464 11 P HA -0.052 nan 4.420 nan 0.000 0.218 11 P C 1.509 178.785 177.300 -0.040 0.000 1.149 11 P CA 1.713 64.781 63.100 -0.053 0.000 0.817 11 P CB -0.270 31.392 31.700 -0.063 0.000 0.785 12 S N -1.327 114.345 115.700 -0.046 0.000 2.522 12 S HA -0.037 4.399 4.470 -0.056 0.000 0.227 12 S C 1.671 176.246 174.600 -0.043 0.000 0.986 12 S CA 1.381 59.555 58.200 -0.043 0.000 0.929 12 S CB -1.454 61.718 63.200 -0.047 0.000 0.769 12 S HN 0.304 nan 8.310 nan 0.000 0.529 13 T N -1.636 112.898 114.554 -0.034 0.000 2.978 13 T HA 0.251 4.567 4.350 -0.056 0.000 0.248 13 T C 0.485 175.200 174.700 0.025 0.000 1.018 13 T CA -0.475 61.609 62.100 -0.028 0.000 1.026 13 T CB -0.521 68.333 68.868 -0.023 0.000 1.032 13 T HN 0.175 nan 8.240 nan 0.000 0.485 14 N N 2.161 120.876 118.700 0.025 0.000 2.395 14 N HA 0.237 4.943 4.740 -0.056 0.000 0.246 14 N C 0.049 175.578 175.510 0.032 0.000 1.246 14 N CA -0.052 53.023 53.050 0.042 0.000 0.879 14 N CB 0.351 38.864 38.487 0.044 0.000 1.098 14 N HN 0.397 nan 8.380 nan 0.000 0.444 15 L N 2.521 123.763 121.223 0.031 0.000 2.476 15 L HA 0.116 4.422 4.340 -0.056 0.000 0.264 15 L C -0.936 175.954 176.870 0.033 0.000 1.224 15 L CA -1.248 53.598 54.840 0.009 0.000 0.821 15 L CB 0.081 42.118 42.059 -0.036 0.000 1.101 15 L HN 0.377 nan 8.230 nan 0.000 0.488 16 P HA -0.051 nan 4.420 nan 0.000 0.226 16 P C -0.451 176.895 177.300 0.077 0.000 1.153 16 P CA 0.692 63.815 63.100 0.038 0.000 0.777 16 P CB 0.282 31.994 31.700 0.020 0.000 0.794 17 S N -3.465 112.273 115.700 0.064 0.000 2.565 17 S HA 0.304 4.741 4.470 -0.056 0.000 0.269 17 S C -1.112 173.451 174.600 -0.061 0.000 1.153 17 S CA -1.056 57.203 58.200 0.099 0.000 0.835 17 S CB 0.391 63.624 63.200 0.054 0.000 1.122 17 S HN -0.024 nan 8.310 nan 0.000 0.462 18 Y N 1.901 121.909 120.300 -0.486 0.000 2.904 18 Y HA 0.316 4.832 4.550 -0.056 0.000 0.336 18 Y C 1.604 177.109 175.900 -0.659 0.000 1.263 18 Y CA 2.036 59.668 58.100 -0.780 0.000 1.547 18 Y CB -0.153 37.662 38.460 -1.075 0.000 1.272 18 Y HN 1.760 nan 8.280 nan 0.000 0.596 19 G N 4.417 112.598 108.800 -1.031 0.000 2.166 19 G HA2 -0.441 3.485 3.960 -0.056 0.000 0.260 19 G HA3 -0.441 3.485 3.960 -0.056 0.000 0.260 19 G C 0.574 175.011 174.900 -0.772 0.000 0.986 19 G CA 0.573 44.734 45.100 -1.565 0.000 0.683 19 G HN 1.233 nan 8.290 nan 0.000 0.527 20 N N -1.602 116.840 118.700 -0.430 0.000 2.693 20 N HA -0.073 4.633 4.740 -0.056 0.000 0.249 20 N C 1.859 177.285 175.510 -0.139 0.000 1.119 20 N CA 2.778 55.704 53.050 -0.207 0.000 0.717 20 N CB -1.171 37.228 38.487 -0.146 0.000 1.071 20 N HN 2.266 nan 8.380 nan 0.000 0.555 21 G N -2.510 106.191 108.800 -0.166 0.000 2.189 21 G HA2 -0.253 3.673 3.960 -0.056 0.000 0.267 21 G HA3 -0.253 3.673 3.960 -0.056 0.000 0.267 21 G C 0.977 175.859 174.900 -0.029 0.000 0.975 21 G CA 1.174 46.231 45.100 -0.071 0.000 0.644 21 G HN 1.272 nan 8.290 nan 0.000 0.537 22 A N -0.804 121.988 122.820 -0.047 0.000 2.081 22 A HA 0.676 4.962 4.320 -0.056 0.000 0.214 22 A C 0.730 178.482 177.584 0.280 0.000 1.158 22 A CA 1.540 53.652 52.037 0.125 0.000 0.724 22 A CB -0.067 19.058 19.000 0.209 0.000 0.826 22 A HN 1.586 nan 8.150 nan 0.000 0.463 23 F N -2.457 117.566 119.950 0.122 0.000 2.662 23 F HA 0.735 5.230 4.527 -0.053 0.000 0.312 23 F C -0.395 175.549 175.800 0.240 0.000 1.113 23 F CA -0.660 57.434 58.000 0.157 0.000 0.951 23 F CB 1.033 40.135 39.000 0.169 0.000 1.344 23 F HN -0.004 nan 8.300 nan 0.000 0.462 24 S N 1.179 117.139 115.700 0.432 0.000 2.697 24 S HA 0.772 5.209 4.470 -0.056 0.000 0.289 24 S C -1.855 172.885 174.600 0.233 0.000 1.149 24 S CA -0.854 57.480 58.200 0.223 0.000 0.850 24 S CB 1.827 65.085 63.200 0.096 0.000 1.151 24 S HN 1.107 nan 8.310 nan 0.000 0.491 25 L N 1.920 123.072 121.223 -0.119 0.000 2.265 25 L HA 0.816 5.122 4.340 -0.056 0.000 0.288 25 L C -0.157 176.826 176.870 0.188 0.000 1.058 25 L CA 0.685 55.554 54.840 0.048 0.000 0.809 25 L CB 0.760 42.717 42.059 -0.169 0.000 1.179 25 L HN 0.945 nan 8.230 nan 0.000 0.429 26 S N 3.146 118.909 115.700 0.105 0.000 2.656 26 S HA 0.879 5.315 4.470 -0.056 0.000 0.273 26 S C -0.830 173.364 174.600 -0.677 0.000 1.168 26 S CA -0.223 57.977 58.200 -0.000 0.000 0.817 26 S CB 1.140 64.376 63.200 0.060 0.000 1.146 26 S HN 1.027 nan 8.310 nan 0.000 0.475 27 A N 2.497 124.846 122.820 -0.784 0.000 2.406 27 A HA 0.608 4.894 4.320 -0.056 0.000 0.243 27 A C -2.355 174.904 177.584 -0.543 0.000 1.082 27 A CA -0.801 50.553 52.037 -1.138 0.000 0.786 27 A CB -0.739 17.996 19.000 -0.443 0.000 1.029 27 A HN 0.592 nan 8.150 nan 0.000 0.495 28 P HA 0.126 nan 4.420 nan 0.000 0.272 28 P C -0.606 176.663 177.300 -0.052 0.000 1.223 28 P CA 0.033 63.045 63.100 -0.146 0.000 0.784 28 P CB 0.299 31.957 31.700 -0.069 0.000 0.923 29 H N 1.188 120.219 119.070 -0.064 0.000 2.886 29 H HA 0.244 4.766 4.556 -0.056 0.000 0.329 29 H C -0.815 174.500 175.328 -0.023 0.000 1.044 29 H CA 0.162 56.189 56.048 -0.035 0.000 1.456 29 H CB 0.051 29.803 29.762 -0.018 0.000 1.464 29 H HN -0.022 nan 8.280 nan 0.000 0.573 30 V N 9.411 128.974 119.914 -0.586 0.000 2.305 30 V HA 0.243 4.329 4.120 -0.056 0.000 0.275 30 V C -2.058 173.700 176.094 -0.560 0.000 1.020 30 V CA -1.673 60.373 62.300 -0.423 0.000 0.811 30 V CB 0.994 32.702 31.823 -0.192 0.000 1.031 30 V HN 0.866 nan 8.190 nan 0.000 0.439 31 P HA 0.161 nan 4.420 nan 0.000 0.264 31 P C 1.002 178.236 177.300 -0.110 0.000 1.193 31 P CA 1.233 64.198 63.100 -0.224 0.000 0.763 31 P CB 0.930 32.621 31.700 -0.015 0.000 0.810 32 G N 2.560 111.330 108.800 -0.050 0.000 2.176 32 G HA2 -0.294 3.632 3.960 -0.056 0.000 0.253 32 G HA3 -0.294 3.632 3.960 -0.056 0.000 0.253 32 G C 0.942 175.823 174.900 -0.032 0.000 0.979 32 G CA 0.338 45.423 45.100 -0.024 0.000 0.641 32 G HN 0.744 nan 8.290 nan 0.000 0.530 33 A N -0.033 122.751 122.820 -0.059 0.000 2.132 33 A HA 0.608 4.894 4.320 -0.056 0.000 0.213 33 A C 2.337 179.908 177.584 -0.022 0.000 1.154 33 A CA 1.879 53.887 52.037 -0.048 0.000 0.753 33 A CB -0.396 18.557 19.000 -0.077 0.000 0.826 33 A HN 2.634 nan 8.150 nan 0.000 0.469 34 G N -0.694 108.102 108.800 -0.007 0.000 2.681 34 G HA2 -0.064 3.863 3.960 -0.056 0.000 0.220 34 G HA3 -0.064 3.863 3.960 -0.056 0.000 0.220 34 G C -2.576 172.337 174.900 0.022 0.000 1.353 34 G CA -0.476 44.632 45.100 0.014 0.000 0.872 34 G HN 0.357 nan 8.290 nan 0.000 0.557 35 P HA 0.407 nan 4.420 nan 0.000 0.266 35 P C 0.005 177.321 177.300 0.027 0.000 1.195 35 P CA -0.412 62.708 63.100 0.034 0.000 0.768 35 P CB 0.555 32.271 31.700 0.026 0.000 0.838 36 L N 4.435 125.681 121.223 0.037 0.000 2.313 36 L HA 0.251 4.557 4.340 -0.056 0.000 0.282 36 L C -0.881 176.006 176.870 0.028 0.000 1.092 36 L CA 0.375 55.232 54.840 0.029 0.000 0.831 36 L CB -0.440 41.642 42.059 0.037 0.000 1.159 36 L HN 0.222 nan 8.230 nan 0.000 0.442 37 L N 5.206 126.441 121.223 0.020 0.000 2.334 37 L HA 0.375 4.681 4.340 -0.056 0.000 0.270 37 L C 1.211 178.087 176.870 0.009 0.000 1.018 37 L CA -0.788 54.059 54.840 0.012 0.000 0.811 37 L CB 1.641 43.700 42.059 -0.001 0.000 1.271 37 L HN 0.453 nan 8.230 nan 0.000 0.443 38 V N 1.440 121.348 119.914 -0.011 0.000 2.380 38 V HA -0.316 3.770 4.120 -0.056 0.000 0.251 38 V C 2.247 178.296 176.094 -0.075 0.000 1.063 38 V CA 2.419 64.689 62.300 -0.049 0.000 1.055 38 V CB -0.163 31.610 31.823 -0.083 0.000 0.657 38 V HN 1.028 nan 8.190 nan 0.000 0.455 39 Q N -0.297 119.463 119.800 -0.067 0.000 2.135 39 Q HA -0.159 4.147 4.340 -0.056 0.000 0.204 39 Q C 1.933 177.969 176.000 0.060 0.000 0.981 39 Q CA 2.686 58.460 55.803 -0.048 0.000 0.856 39 Q CB -0.479 28.220 28.738 -0.065 0.000 0.902 39 Q HN 0.558 nan 8.270 nan 0.000 0.425 40 V N -0.703 119.249 119.914 0.063 0.000 2.358 40 V HA -0.201 3.885 4.120 -0.056 0.000 0.246 40 V C 2.230 178.435 176.094 0.185 0.000 1.047 40 V CA 1.538 63.901 62.300 0.104 0.000 1.035 40 V CB -0.499 31.359 31.823 0.057 0.000 0.658 40 V HN 0.277 nan 8.190 nan 0.000 0.452 41 V N -0.940 119.081 119.914 0.178 0.000 2.427 41 V HA -0.286 3.800 4.120 -0.056 0.000 0.248 41 V C 2.189 178.565 176.094 0.470 0.000 1.051 41 V CA 2.227 64.731 62.300 0.340 0.000 1.048 41 V CB -0.886 31.123 31.823 0.311 0.000 0.666 41 V HN 0.620 nan 8.190 nan 0.000 0.456 42 Y N 1.475 121.763 120.300 -0.020 0.000 2.128 42 Y HA -0.275 4.242 4.550 -0.056 0.000 0.284 42 Y C 2.782 178.780 175.900 0.163 0.000 1.154 42 Y CA 2.123 60.154 58.100 -0.115 0.000 1.149 42 Y CB -0.172 38.081 38.460 -0.345 0.000 0.976 42 Y HN 0.210 nan 8.280 nan 0.000 0.505 43 S N 0.078 115.980 115.700 0.336 0.000 2.383 43 S HA -0.183 4.253 4.470 -0.056 0.000 0.227 43 S C 1.721 176.450 174.600 0.215 0.000 1.026 43 S CA 1.178 59.522 58.200 0.239 0.000 0.981 43 S CB -0.800 62.527 63.200 0.211 0.000 0.818 43 S HN 0.596 nan 8.310 nan 0.000 0.472 44 F N 1.733 121.767 119.950 0.140 0.000 2.095 44 F HA -0.109 4.384 4.527 -0.058 0.000 0.298 44 F C 1.679 177.492 175.800 0.021 0.000 1.104 44 F CA 1.264 59.312 58.000 0.080 0.000 1.232 44 F CB -0.531 38.524 39.000 0.092 0.000 0.987 44 F HN 0.139 nan 8.300 nan 0.000 0.475 45 F N 0.248 120.212 119.950 0.024 0.000 2.250 45 F HA -0.215 4.277 4.527 -0.058 0.000 0.301 45 F C 2.419 178.091 175.800 -0.214 0.000 1.077 45 F CA 1.468 59.373 58.000 -0.158 0.000 1.348 45 F CB -0.498 38.510 39.000 0.014 0.000 1.040 45 F HN 0.075 nan 8.300 nan 0.000 0.509 46 Q N 0.635 120.415 119.800 -0.033 0.000 2.432 46 Q HA -0.008 4.298 4.340 -0.056 0.000 0.205 46 Q C 0.831 176.777 176.000 -0.090 0.000 0.945 46 Q CA 0.199 55.966 55.803 -0.060 0.000 0.924 46 Q CB -0.039 28.676 28.738 -0.039 0.000 1.016 46 Q HN 0.307 nan 8.270 nan 0.000 0.503 47 S N -1.456 114.138 115.700 -0.176 0.000 2.654 47 S HA 0.422 4.858 4.470 -0.056 0.000 0.283 47 S C -2.046 172.415 174.600 -0.232 0.000 1.180 47 S CA -1.385 56.717 58.200 -0.165 0.000 1.021 47 S CB 1.363 64.476 63.200 -0.145 0.000 1.018 47 S HN -0.078 nan 8.310 nan 0.000 0.532 48 P HA -0.005 nan 4.420 nan 0.000 0.223 48 P C 0.884 178.076 177.300 -0.180 0.000 1.151 48 P CA 0.879 63.905 63.100 -0.123 0.000 0.787 48 P CB -0.209 31.457 31.700 -0.056 0.000 0.788 49 N N 0.073 118.639 118.700 -0.224 0.000 2.258 49 N HA -0.191 4.515 4.740 -0.056 0.000 0.187 49 N C 1.549 176.817 175.510 -0.404 0.000 1.012 49 N CA 1.627 54.552 53.050 -0.207 0.000 0.870 49 N CB -0.482 37.969 38.487 -0.060 0.000 0.977 49 N HN 0.278 nan 8.380 nan 0.000 0.434 50 M N -0.156 118.933 119.600 -0.851 0.000 2.229 50 M HA 0.030 4.476 4.480 -0.056 0.000 0.264 50 M C 2.351 178.517 176.300 -0.224 0.000 1.063 50 M CA 1.213 55.962 55.300 -0.918 0.000 1.114 50 M CB -0.982 30.873 32.600 -1.242 0.000 1.387 50 M HN 0.093 nan 8.290 nan 0.000 0.420 51 C N 0.137 119.352 119.300 -0.142 0.000 2.466 51 C HA 0.066 4.492 4.460 -0.056 0.000 0.278 51 C C 2.621 177.566 174.990 -0.076 0.000 1.288 51 C CA 0.630 59.630 59.018 -0.031 0.000 1.722 51 C CB -1.254 26.476 27.740 -0.017 0.000 2.017 51 C HN 0.742 nan 8.230 nan 0.000 0.488 52 L N 1.573 122.760 121.223 -0.060 0.000 2.079 52 L HA -0.129 4.177 4.340 -0.056 0.000 0.210 52 L C 2.537 179.413 176.870 0.009 0.000 1.081 52 L CA 2.592 57.413 54.840 -0.031 0.000 0.752 52 L CB -1.090 40.958 42.059 -0.018 0.000 0.896 52 L HN 0.504 nan 8.230 nan 0.000 0.433 53 Q N -0.262 119.575 119.800 0.061 0.000 2.079 53 Q HA -0.108 4.198 4.340 -0.056 0.000 0.200 53 Q C 2.152 178.233 176.000 0.135 0.000 0.974 53 Q CA 2.089 57.974 55.803 0.136 0.000 0.840 53 Q CB -0.472 28.447 28.738 0.302 0.000 0.898 53 Q HN 0.553 nan 8.270 nan 0.000 0.430 54 A N 0.281 123.186 122.820 0.141 0.000 1.908 54 A HA -0.132 4.154 4.320 -0.056 0.000 0.218 54 A C 2.126 179.729 177.584 0.032 0.000 1.181 54 A CA 1.535 53.681 52.037 0.182 0.000 0.627 54 A CB -0.774 18.291 19.000 0.107 0.000 0.818 54 A HN 0.466 nan 8.150 nan 0.000 0.445 55 L N -0.981 120.205 121.223 -0.060 0.000 2.109 55 L HA -0.113 4.193 4.340 -0.056 0.000 0.207 55 L C 2.708 179.569 176.870 -0.016 0.000 1.086 55 L CA 1.556 56.355 54.840 -0.069 0.000 0.760 55 L CB -0.668 41.334 42.059 -0.095 0.000 0.910 55 L HN 0.327 nan 8.230 nan 0.000 0.437 56 T N -0.950 113.604 114.554 0.000 0.000 2.788 56 T HA -0.210 4.106 4.350 -0.056 0.000 0.268 56 T C 1.882 176.576 174.700 -0.009 0.000 1.044 56 T CA 1.170 63.272 62.100 0.002 0.000 1.139 56 T CB -0.111 68.764 68.868 0.011 0.000 0.867 56 T HN 0.375 nan 8.240 nan 0.000 0.454 57 Q N 0.316 120.114 119.800 -0.003 0.000 2.084 57 Q HA 0.009 4.316 4.340 -0.056 0.000 0.202 57 Q C 2.388 178.355 176.000 -0.055 0.000 0.978 57 Q CA 1.078 56.822 55.803 -0.098 0.000 0.844 57 Q CB -0.346 28.364 28.738 -0.046 0.000 0.898 57 Q HN 0.476 nan 8.270 nan 0.000 0.426 58 L N 0.495 121.734 121.223 0.026 0.000 2.017 58 L HA -0.198 4.108 4.340 -0.056 0.000 0.208 58 L C 2.242 179.176 176.870 0.107 0.000 1.073 58 L CA 1.296 56.178 54.840 0.070 0.000 0.745 58 L CB -0.470 41.606 42.059 0.028 0.000 0.894 58 L HN 0.269 nan 8.230 nan 0.000 0.432 59 E N 0.020 120.258 120.200 0.063 0.000 2.110 59 E HA -0.212 4.104 4.350 -0.056 0.000 0.193 59 E C 1.748 178.378 176.600 0.050 0.000 0.988 59 E CA 1.194 57.633 56.400 0.065 0.000 0.804 59 E CB -0.045 29.674 29.700 0.030 0.000 0.745 59 E HN 0.457 nan 8.360 nan 0.000 0.458 60 D N 0.114 120.524 120.400 0.016 0.000 2.097 60 D HA -0.171 4.436 4.640 -0.056 0.000 0.195 60 D C 1.689 177.987 176.300 -0.003 0.000 0.989 60 D CA 0.947 54.933 54.000 -0.023 0.000 0.827 60 D CB -0.404 40.355 40.800 -0.068 0.000 0.966 60 D HN 0.184 nan 8.370 nan 0.000 0.456 61 Y N 0.994 121.272 120.300 -0.037 0.000 2.165 61 Y HA -0.164 4.354 4.550 -0.053 0.000 0.286 61 Y C 2.283 178.271 175.900 0.146 0.000 1.155 61 Y CA 1.256 59.413 58.100 0.095 0.000 1.164 61 Y CB -0.192 38.334 38.460 0.110 0.000 0.978 61 Y HN -0.074 nan 8.280 nan 0.000 0.513 62 I N 0.010 120.747 120.570 0.278 0.000 2.226 62 I HA -0.323 3.813 4.170 -0.056 0.000 0.245 62 I C 2.501 178.662 176.117 0.072 0.000 1.100 62 I CA 1.688 63.124 61.300 0.226 0.000 1.374 62 I CB -0.373 37.767 38.000 0.233 0.000 1.057 62 I HN 0.125 nan 8.210 nan 0.000 0.413 63 K N 1.321 121.727 120.400 0.011 0.000 2.057 63 K HA -0.246 4.040 4.320 -0.056 0.000 0.207 63 K C 2.222 178.742 176.600 -0.133 0.000 1.049 63 K CA 1.593 57.850 56.287 -0.050 0.000 0.931 63 K CB 0.002 32.469 32.500 -0.054 0.000 0.714 63 K HN 0.107 nan 8.250 nan 0.000 0.440 64 K N -0.881 119.370 120.400 -0.249 0.000 2.116 64 K HA -0.109 4.177 4.320 -0.056 0.000 0.203 64 K C 1.192 177.448 176.600 -0.573 0.000 1.052 64 K CA 1.513 57.519 56.287 -0.468 0.000 0.952 64 K CB 0.088 32.179 32.500 -0.682 0.000 0.729 64 K HN 0.325 nan 8.250 nan 0.000 0.446 65 H N -1.576 117.356 119.070 -0.229 0.000 2.885 65 H HA 0.301 4.825 4.556 -0.054 0.000 0.260 65 H C -0.072 175.237 175.328 -0.031 0.000 0.985 65 H CA 0.206 56.145 56.048 -0.182 0.000 1.210 65 H CB 1.512 31.042 29.762 -0.387 0.000 1.466 65 H HN 0.373 nan 8.280 nan 0.000 0.493 66 G N 0.370 109.221 108.800 0.085 0.000 2.895 66 G HA2 -0.020 3.907 3.960 -0.056 0.000 0.686 66 G HA3 -0.020 3.907 3.960 -0.056 0.000 0.686 66 G C 0.664 175.669 174.900 0.176 0.000 1.108 66 G CA -0.290 44.870 45.100 0.100 0.000 0.761 66 G HN 0.409 nan 8.290 nan 0.000 0.611 67 A N 1.087 124.005 122.820 0.163 0.000 2.066 67 A HA 0.329 4.615 4.320 -0.056 0.000 0.218 67 A C 2.498 180.249 177.584 0.278 0.000 1.157 67 A CA 2.546 54.740 52.037 0.263 0.000 0.670 67 A CB -0.276 18.792 19.000 0.114 0.000 0.804 67 A HN 2.340 nan 8.150 nan 0.000 0.453 68 S N -0.514 115.294 115.700 0.181 0.000 2.540 68 S HA 0.052 4.488 4.470 -0.056 0.000 0.218 68 S C 0.564 175.253 174.600 0.148 0.000 0.977 68 S CA -0.217 58.082 58.200 0.164 0.000 0.918 68 S CB -0.510 62.757 63.200 0.113 0.000 0.806 68 S HN 0.423 nan 8.310 nan 0.000 0.496 69 N N 3.561 122.356 118.700 0.158 0.000 2.411 69 N HA 0.114 4.820 4.740 -0.056 0.000 0.265 69 N C -1.877 173.726 175.510 0.155 0.000 1.266 69 N CA -1.223 51.918 53.050 0.150 0.000 0.889 69 N CB 1.153 39.752 38.487 0.187 0.000 1.069 69 N HN 0.062 nan 8.380 nan 0.000 0.476 70 P HA -0.156 nan 4.420 nan 0.000 0.217 70 P C 1.509 178.881 177.300 0.120 0.000 1.148 70 P CA 0.583 63.751 63.100 0.113 0.000 0.828 70 P CB 0.255 31.997 31.700 0.070 0.000 0.783 71 L N -0.780 120.512 121.223 0.116 0.000 2.093 71 L HA -0.097 4.209 4.340 -0.056 0.000 0.208 71 L C 1.956 178.888 176.870 0.103 0.000 1.085 71 L CA 2.141 57.038 54.840 0.095 0.000 0.755 71 L CB -1.702 40.414 42.059 0.096 0.000 0.904 71 L HN -0.063 nan 8.230 nan 0.000 0.435 72 T N 0.116 114.812 114.554 0.237 0.000 2.665 72 T HA -0.220 4.097 4.350 -0.056 0.000 0.268 72 T C 1.950 176.703 174.700 0.089 0.000 1.035 72 T CA 2.063 64.318 62.100 0.259 0.000 1.151 72 T CB -0.390 68.705 68.868 0.378 0.000 0.862 72 T HN 0.339 nan 8.240 nan 0.000 0.438 73 L N 0.595 121.884 121.223 0.110 0.000 2.141 73 L HA -0.120 4.186 4.340 -0.056 0.000 0.209 73 L C 2.863 179.739 176.870 0.010 0.000 1.094 73 L CA 1.263 56.130 54.840 0.044 0.000 0.763 73 L CB -0.633 41.523 42.059 0.160 0.000 0.908 73 L HN 0.325 nan 8.230 nan 0.000 0.437 74 Q N 0.032 119.901 119.800 0.115 0.000 2.079 74 Q HA -0.162 4.144 4.340 -0.056 0.000 0.200 74 Q C 2.362 178.321 176.000 -0.067 0.000 0.974 74 Q CA 1.349 57.210 55.803 0.096 0.000 0.840 74 Q CB -0.055 28.737 28.738 0.090 0.000 0.898 74 Q HN 0.525 nan 8.270 nan 0.000 0.430 75 I N 0.437 120.917 120.570 -0.151 0.000 2.226 75 I HA -0.274 3.863 4.170 -0.056 0.000 0.245 75 I C 2.132 178.118 176.117 -0.218 0.000 1.100 75 I CA 1.067 62.201 61.300 -0.275 0.000 1.374 75 I CB -0.179 37.534 38.000 -0.478 0.000 1.057 75 I HN 0.226 nan 8.210 nan 0.000 0.413 76 I N -0.189 120.279 120.570 -0.171 0.000 2.179 76 I HA -0.326 3.810 4.170 -0.056 0.000 0.242 76 I C 2.796 178.875 176.117 -0.062 0.000 1.088 76 I CA 1.436 62.643 61.300 -0.154 0.000 1.357 76 I CB -0.370 37.471 38.000 -0.265 0.000 1.051 76 I HN 0.178 nan 8.210 nan 0.000 0.409 77 S N 0.068 115.709 115.700 -0.097 0.000 2.353 77 S HA -0.207 4.230 4.470 -0.056 0.000 0.222 77 S C 2.091 176.681 174.600 -0.018 0.000 1.035 77 S CA 2.378 60.532 58.200 -0.076 0.000 1.025 77 S CB -0.358 62.551 63.200 -0.486 0.000 0.902 77 S HN 0.436 nan 8.310 nan 0.000 0.440 78 T N 2.311 116.843 114.554 -0.037 0.000 2.737 78 T HA -0.028 4.288 4.350 -0.056 0.000 0.265 78 T C 1.716 176.489 174.700 0.121 0.000 1.038 78 T CA 1.537 63.665 62.100 0.046 0.000 1.144 78 T CB -0.572 68.296 68.868 0.000 0.000 0.866 78 T HN 0.410 nan 8.240 nan 0.000 0.434 79 N N 1.083 119.750 118.700 -0.055 0.000 2.142 79 N HA 0.103 4.809 4.740 -0.056 0.000 0.186 79 N C 1.825 177.484 175.510 0.249 0.000 1.023 79 N CA 0.713 53.727 53.050 -0.060 0.000 0.852 79 N CB -0.435 37.793 38.487 -0.433 0.000 0.998 79 N HN 0.360 nan 8.380 nan 0.000 0.424 80 I N 0.373 121.040 120.570 0.162 0.000 2.286 80 I HA -0.161 3.975 4.170 -0.056 0.000 0.248 80 I C 2.280 178.543 176.117 0.244 0.000 1.115 80 I CA 1.114 62.542 61.300 0.214 0.000 1.392 80 I CB -0.669 37.446 38.000 0.192 0.000 1.065 80 I HN 0.169 nan 8.210 nan 0.000 0.418 81 G N 0.085 108.997 108.800 0.186 0.000 2.469 81 G HA2 -0.288 3.638 3.960 -0.056 0.000 0.220 81 G HA3 -0.288 3.638 3.960 -0.056 0.000 0.220 81 G C 1.548 176.335 174.900 -0.187 0.000 1.136 81 G CA 0.721 45.793 45.100 -0.047 0.000 0.759 81 G HN 0.347 nan 8.290 nan 0.000 0.562 82 Y N -0.626 119.633 120.300 -0.069 0.000 2.224 82 Y HA -0.049 4.464 4.550 -0.062 0.000 0.289 82 Y C 2.533 178.267 175.900 -0.276 0.000 1.146 82 Y CA 0.982 58.953 58.100 -0.215 0.000 1.182 82 Y CB -0.209 38.181 38.460 -0.115 0.000 0.983 82 Y HN 0.202 nan 8.280 nan 0.000 0.524 83 F N -1.550 118.432 119.950 0.054 0.000 2.146 83 F HA -0.255 4.236 4.527 -0.060 0.000 0.298 83 F C 2.488 178.211 175.800 -0.127 0.000 1.096 83 F CA 0.966 58.984 58.000 0.031 0.000 1.275 83 F CB -0.753 38.289 39.000 0.070 0.000 1.008 83 F HN 0.063 nan 8.300 nan 0.000 0.480 84 C N -0.247 118.986 119.300 -0.112 0.000 2.413 84 C HA -0.215 4.211 4.460 -0.056 0.000 0.276 84 C C 2.609 177.346 174.990 -0.422 0.000 1.248 84 C CA 1.530 60.351 59.018 -0.328 0.000 1.742 84 C CB -1.360 25.995 27.740 -0.643 0.000 2.017 84 C HN 0.520 nan 8.230 nan 0.000 0.481 85 N N 0.813 119.153 118.700 -0.601 0.000 2.188 85 N HA -0.059 4.647 4.740 -0.056 0.000 0.184 85 N C 1.679 177.069 175.510 -0.200 0.000 1.018 85 N CA 1.660 54.516 53.050 -0.323 0.000 0.858 85 N CB -0.227 38.059 38.487 -0.335 0.000 0.989 85 N HN 0.443 nan 8.380 nan 0.000 0.426 86 A N -0.230 122.439 122.820 -0.251 0.000 1.898 86 A HA -0.104 4.182 4.320 -0.056 0.000 0.216 86 A C 1.994 179.539 177.584 -0.065 0.000 1.181 86 A CA 1.784 53.721 52.037 -0.167 0.000 0.620 86 A CB -0.821 18.075 19.000 -0.173 0.000 0.819 86 A HN 0.438 nan 8.150 nan 0.000 0.442 87 D N -1.012 119.357 120.400 -0.052 0.000 2.178 87 D HA -0.146 4.460 4.640 -0.056 0.000 0.202 87 D C 2.117 178.426 176.300 0.015 0.000 0.974 87 D CA 1.173 55.172 54.000 -0.001 0.000 0.841 87 D CB -0.057 40.753 40.800 0.016 0.000 0.953 87 D HN 0.453 nan 8.370 nan 0.000 0.478 88 R N 0.237 120.743 120.500 0.011 0.000 2.081 88 R HA -0.185 4.121 4.340 -0.056 0.000 0.235 88 R C 2.027 178.348 176.300 0.035 0.000 1.131 88 R CA 1.467 57.586 56.100 0.032 0.000 0.960 88 R CB -0.251 30.088 30.300 0.065 0.000 0.856 88 R HN 0.108 nan 8.270 nan 0.000 0.436 89 N N 0.779 119.510 118.700 0.051 0.000 2.120 89 N HA -0.142 4.564 4.740 -0.056 0.000 0.188 89 N C 1.822 177.421 175.510 0.147 0.000 1.024 89 N CA 1.415 54.548 53.050 0.138 0.000 0.852 89 N CB -0.183 38.362 38.487 0.097 0.000 1.003 89 N HN 0.278 nan 8.380 nan 0.000 0.424 90 L N -0.286 120.987 121.223 0.083 0.000 2.083 90 L HA -0.115 4.191 4.340 -0.056 0.000 0.209 90 L C 2.312 179.216 176.870 0.057 0.000 1.083 90 L CA 0.652 55.540 54.840 0.080 0.000 0.752 90 L CB -0.369 41.724 42.059 0.058 0.000 0.899 90 L HN 0.001 nan 8.230 nan 0.000 0.433 91 V N 0.011 119.944 119.914 0.031 0.000 2.343 91 V HA -0.271 3.815 4.120 -0.056 0.000 0.247 91 V C 2.285 178.354 176.094 -0.041 0.000 1.051 91 V CA 1.605 63.909 62.300 0.008 0.000 1.036 91 V CB -0.333 31.496 31.823 0.009 0.000 0.654 91 V HN 0.363 nan 8.190 nan 0.000 0.451 92 L N -0.976 120.182 121.223 -0.107 0.000 2.240 92 L HA 0.004 4.310 4.340 -0.056 0.000 0.211 92 L C 0.952 177.528 176.870 -0.490 0.000 1.106 92 L CA 0.895 55.550 54.840 -0.308 0.000 0.793 92 L CB -0.268 41.546 42.059 -0.410 0.000 0.927 92 L HN 0.449 nan 8.230 nan 0.000 0.446 93 H N -0.592 118.497 119.070 0.032 0.000 2.386 93 H HA 0.302 4.824 4.556 -0.058 0.000 0.232 93 H C -2.338 173.017 175.328 0.044 0.000 1.416 93 H CA -2.187 53.884 56.048 0.038 0.000 1.285 93 H CB 0.097 29.884 29.762 0.043 0.000 1.625 93 H HN -0.002 nan 8.280 nan 0.000 0.521 94 P HA 0.087 nan 4.420 nan 0.000 0.268 94 P C 1.248 178.609 177.300 0.102 0.000 1.204 94 P CA 1.105 64.258 63.100 0.088 0.000 0.768 94 P CB 1.011 32.748 31.700 0.061 0.000 0.842 95 G N 2.550 111.408 108.800 0.097 0.000 2.278 95 G HA2 -0.205 3.722 3.960 -0.056 0.000 0.210 95 G HA3 -0.205 3.722 3.960 -0.056 0.000 0.210 95 G C 0.179 175.141 174.900 0.104 0.000 1.000 95 G CA -0.381 44.775 45.100 0.094 0.000 0.635 95 G HN 0.579 nan 8.290 nan 0.000 0.495 96 I N 3.039 123.680 120.570 0.118 0.000 2.696 96 I HA 0.409 4.545 4.170 -0.056 0.000 0.284 96 I C 1.399 177.579 176.117 0.106 0.000 1.129 96 I CA 0.311 61.684 61.300 0.120 0.000 1.410 96 I CB 1.040 39.116 38.000 0.126 0.000 1.399 96 I HN 0.488 nan 8.210 nan 0.000 0.579 97 S N 5.336 121.106 115.700 0.116 0.000 2.585 97 S HA 0.097 4.533 4.470 -0.056 0.000 0.273 97 S C 1.048 175.668 174.600 0.033 0.000 1.339 97 S CA -0.899 57.327 58.200 0.042 0.000 1.028 97 S CB 1.609 64.774 63.200 -0.058 0.000 0.906 97 S HN 0.500 nan 8.310 nan 0.000 0.528 98 V N 1.738 121.651 119.914 -0.003 0.000 2.407 98 V HA -0.173 3.913 4.120 -0.056 0.000 0.248 98 V C 1.955 178.087 176.094 0.063 0.000 1.055 98 V CA 2.189 64.513 62.300 0.040 0.000 1.049 98 V CB -1.477 30.372 31.823 0.043 0.000 0.662 98 V HN 0.963 nan 8.190 nan 0.000 0.455 99 Y N 1.326 121.540 120.300 -0.144 0.000 2.145 99 Y HA -0.242 4.276 4.550 -0.054 0.000 0.286 99 Y C 2.455 178.323 175.900 -0.053 0.000 1.145 99 Y CA 2.074 60.048 58.100 -0.211 0.000 1.148 99 Y CB -0.171 38.094 38.460 -0.325 0.000 0.981 99 Y HN 0.305 nan 8.280 nan 0.000 0.507 100 D N 0.126 120.691 120.400 0.276 0.000 2.117 100 D HA -0.170 4.436 4.640 -0.056 0.000 0.197 100 D C 2.256 178.616 176.300 0.100 0.000 0.987 100 D CA 1.435 55.632 54.000 0.328 0.000 0.829 100 D CB -0.562 40.486 40.800 0.412 0.000 0.961 100 D HN 0.493 nan 8.370 nan 0.000 0.460 101 A N 0.013 122.866 122.820 0.055 0.000 1.930 101 A HA -0.197 4.089 4.320 -0.056 0.000 0.217 101 A C 2.129 179.652 177.584 -0.101 0.000 1.175 101 A CA 1.063 53.105 52.037 0.008 0.000 0.627 101 A CB -0.863 18.158 19.000 0.035 0.000 0.815 101 A HN 0.350 nan 8.150 nan 0.000 0.443 102 Y N -0.785 119.303 120.300 -0.354 0.000 2.337 102 Y HA -0.107 4.412 4.550 -0.052 0.000 0.293 102 Y C 2.394 177.841 175.900 -0.755 0.000 1.123 102 Y CA 1.860 59.633 58.100 -0.545 0.000 1.201 102 Y CB 0.043 38.111 38.460 -0.653 0.000 1.011 102 Y HN 0.471 nan 8.280 nan 0.000 0.545 103 H N -2.281 116.444 119.070 -0.576 0.000 2.582 103 H HA 0.107 4.629 4.556 -0.055 0.000 0.269 103 H C 0.279 175.088 175.328 -0.864 0.000 0.962 103 H CA 0.868 56.349 56.048 -0.946 0.000 1.230 103 H CB 0.285 29.033 29.762 -1.690 0.000 1.445 103 H HN 0.341 nan 8.280 nan 0.000 0.528 104 F N 0.124 120.061 119.950 -0.021 0.000 2.772 104 F HA 0.429 4.922 4.527 -0.056 0.000 0.316 104 F C 1.114 176.885 175.800 -0.048 0.000 1.114 104 F CA -0.847 57.144 58.000 -0.016 0.000 1.191 104 F CB -0.003 39.010 39.000 0.022 0.000 1.065 104 F HN -0.084 nan 8.300 nan 0.000 0.534 105 A N 1.191 124.017 122.820 0.010 0.000 2.507 105 A HA 0.336 4.622 4.320 -0.056 0.000 0.235 105 A C 0.474 178.052 177.584 -0.010 0.000 1.070 105 A CA 0.151 52.180 52.037 -0.014 0.000 0.768 105 A CB 0.267 19.216 19.000 -0.085 0.000 1.011 105 A HN 0.339 nan 8.150 nan 0.000 0.502 106 K N 1.430 121.834 120.400 0.007 0.000 2.221 106 K HA 0.522 4.808 4.320 -0.056 0.000 0.243 106 K C -2.365 174.234 176.600 -0.001 0.000 0.968 106 K CA -1.786 54.500 56.287 -0.002 0.000 0.846 106 K CB 1.232 33.738 32.500 0.011 0.000 1.141 106 K HN 0.592 nan 8.250 nan 0.000 0.434 107 P HA 0.008 nan 4.420 nan 0.000 0.274 107 P C -0.893 176.367 177.300 -0.066 0.000 1.264 107 P CA -0.406 62.673 63.100 -0.034 0.000 0.795 107 P CB 0.258 31.933 31.700 -0.041 0.000 1.064 108 A N 1.440 124.213 122.820 -0.079 0.000 2.531 108 A HA 0.181 4.467 4.320 -0.056 0.000 0.236 108 A C -1.085 176.370 177.584 -0.215 0.000 1.062 108 A CA -0.703 51.254 52.037 -0.133 0.000 0.760 108 A CB -1.019 17.926 19.000 -0.091 0.000 0.995 108 A HN 0.439 nan 8.150 nan 0.000 0.501 109 P HA -0.150 nan 4.420 nan 0.000 0.221 109 P C 1.433 178.421 177.300 -0.520 0.000 1.150 109 P CA 1.672 64.369 63.100 -0.671 0.000 0.800 109 P CB -0.147 30.665 31.700 -1.480 0.000 0.787 110 S N -0.553 114.947 115.700 -0.333 0.000 2.442 110 S HA -0.143 4.293 4.470 -0.056 0.000 0.236 110 S C 1.674 176.246 174.600 -0.046 0.000 1.007 110 S CA 0.861 59.018 58.200 -0.072 0.000 0.965 110 S CB -0.885 62.315 63.200 0.001 0.000 0.773 110 S HN 0.113 nan 8.310 nan 0.000 0.504 111 Q N -0.109 119.649 119.800 -0.071 0.000 2.280 111 Q HA 0.287 4.593 4.340 -0.056 0.000 0.201 111 Q C -0.537 175.430 176.000 -0.055 0.000 0.890 111 Q CA -0.253 55.516 55.803 -0.055 0.000 0.947 111 Q CB -0.337 28.363 28.738 -0.063 0.000 1.081 111 Q HN 0.760 nan 8.270 nan 0.000 0.502 112 Y N 1.966 122.183 120.300 -0.138 0.000 2.610 112 Y HA 0.006 4.522 4.550 -0.056 0.000 0.332 112 Y C -0.356 175.489 175.900 -0.092 0.000 1.201 112 Y CA -0.029 57.998 58.100 -0.121 0.000 1.465 112 Y CB 0.504 38.887 38.460 -0.128 0.000 1.283 112 Y HN -0.088 nan 8.280 nan 0.000 0.563 113 D N 5.126 125.010 120.400 -0.860 0.000 2.454 113 D HA 0.068 4.674 4.640 -0.056 0.000 0.247 113 D C 0.173 176.045 176.300 -0.713 0.000 1.129 113 D CA -0.415 53.245 54.000 -0.567 0.000 0.877 113 D CB 0.173 40.765 40.800 -0.347 0.000 1.082 113 D HN 0.597 nan 8.370 nan 0.000 0.537 114 Y N 3.803 123.781 120.300 -0.537 0.000 2.165 114 Y HA -0.219 4.292 4.550 -0.064 0.000 0.286 114 Y C 1.692 177.495 175.900 -0.163 0.000 1.155 114 Y CA 1.504 59.464 58.100 -0.233 0.000 1.164 114 Y CB 0.240 38.650 38.460 -0.083 0.000 0.978 114 Y HN 0.310 nan 8.280 nan 0.000 0.513 115 R N 0.044 120.515 120.500 -0.047 0.000 2.081 115 R HA -0.108 4.198 4.340 -0.056 0.000 0.235 115 R C 2.534 178.744 176.300 -0.150 0.000 1.131 115 R CA 1.511 57.591 56.100 -0.034 0.000 0.960 115 R CB -1.488 28.802 30.300 -0.017 0.000 0.856 115 R HN 0.527 nan 8.270 nan 0.000 0.436 116 S N -1.294 114.286 115.700 -0.201 0.000 2.503 116 S HA 0.122 4.558 4.470 -0.056 0.000 0.217 116 S C 1.747 176.211 174.600 -0.226 0.000 0.999 116 S CA 0.170 58.258 58.200 -0.187 0.000 0.914 116 S CB 0.188 63.291 63.200 -0.162 0.000 0.782 116 S HN 0.160 nan 8.310 nan 0.000 0.520 117 M N 2.145 121.544 119.600 -0.334 0.000 2.379 117 M HA 0.223 4.669 4.480 -0.056 0.000 0.265 117 M C 0.292 176.469 176.300 -0.204 0.000 1.095 117 M CA -0.237 54.888 55.300 -0.291 0.000 1.075 117 M CB 0.037 32.374 32.600 -0.439 0.000 1.443 117 M HN 0.368 nan 8.290 nan 0.000 0.519 118 N N 2.139 120.620 118.700 -0.366 0.000 2.407 118 N HA 0.079 4.785 4.740 -0.056 0.000 0.250 118 N C -0.940 174.468 175.510 -0.171 0.000 1.236 118 N CA 0.656 53.491 53.050 -0.359 0.000 0.879 118 N CB 0.984 38.856 38.487 -1.026 0.000 1.088 118 N HN 0.226 nan 8.380 nan 0.000 0.450 119 M N 1.437 121.010 119.600 -0.045 0.000 2.472 119 M HA 0.201 4.647 4.480 -0.056 0.000 0.331 119 M C 0.978 177.215 176.300 -0.106 0.000 1.170 119 M CA -0.951 54.319 55.300 -0.050 0.000 1.009 119 M CB 1.836 34.440 32.600 0.007 0.000 1.672 119 M HN 0.400 nan 8.290 nan 0.000 0.453 120 K N 0.591 120.926 120.400 -0.109 0.000 2.228 120 K HA 0.066 4.352 4.320 -0.056 0.000 0.202 120 K C 0.191 176.750 176.600 -0.068 0.000 1.051 120 K CA 0.912 57.119 56.287 -0.135 0.000 0.960 120 K CB 0.099 32.546 32.500 -0.088 0.000 0.743 120 K HN 0.633 nan 8.250 nan 0.000 0.458 121 Q N 0.387 120.178 119.800 -0.015 0.000 2.241 121 Q HA 0.370 4.676 4.340 -0.056 0.000 0.254 121 Q C -0.208 175.825 176.000 0.055 0.000 0.917 121 Q CA -0.196 55.624 55.803 0.029 0.000 0.919 121 Q CB 1.656 30.410 28.738 0.027 0.000 1.237 121 Q HN 0.041 nan 8.270 nan 0.000 0.434 122 M N 0.562 120.208 119.600 0.076 0.000 2.478 122 M HA 0.171 4.617 4.480 -0.056 0.000 0.327 122 M C 1.175 177.511 176.300 0.060 0.000 1.187 122 M CA -0.365 54.975 55.300 0.067 0.000 1.022 122 M CB 1.722 34.339 32.600 0.029 0.000 1.629 122 M HN 0.742 nan 8.290 nan 0.000 0.461 123 S N 0.121 115.848 115.700 0.044 0.000 2.406 123 S HA 0.078 4.514 4.470 -0.056 0.000 0.228 123 S C 1.416 176.064 174.600 0.081 0.000 1.020 123 S CA 0.868 59.102 58.200 0.057 0.000 0.965 123 S CB -0.289 62.941 63.200 0.050 0.000 0.798 123 S HN 1.178 nan 8.310 nan 0.000 0.488 124 G N 1.230 110.080 108.800 0.083 0.000 2.195 124 G HA2 -0.264 3.662 3.960 -0.056 0.000 0.246 124 G HA3 -0.264 3.662 3.960 -0.056 0.000 0.246 124 G C 0.189 175.165 174.900 0.126 0.000 0.984 124 G CA 0.218 45.410 45.100 0.153 0.000 0.633 124 G HN 0.613 nan 8.290 nan 0.000 0.525 125 N N -0.000 118.749 118.700 0.081 0.000 2.374 125 N HA 0.390 5.096 4.740 -0.056 0.000 0.284 125 N C 2.281 177.830 175.510 0.065 0.000 1.280 125 N CA 0.533 53.625 53.050 0.070 0.000 0.963 125 N CB 1.081 39.601 38.487 0.055 0.000 1.141 125 N HN 0.610 nan 8.380 nan 0.000 0.565 126 V N -1.553 118.389 119.914 0.047 0.000 2.759 126 V HA -0.123 3.963 4.120 -0.056 0.000 0.256 126 V C 1.971 178.126 176.094 0.102 0.000 1.080 126 V CA 2.135 64.460 62.300 0.042 0.000 1.101 126 V CB -1.663 30.147 31.823 -0.022 0.000 0.698 126 V HN 0.778 nan 8.190 nan 0.000 0.477 127 T N -2.605 112.026 114.554 0.129 0.000 2.995 127 T HA -0.147 4.170 4.350 -0.056 0.000 0.269 127 T C 1.738 176.547 174.700 0.181 0.000 1.091 127 T CA 1.612 63.885 62.100 0.287 0.000 1.128 127 T CB -0.939 68.024 68.868 0.158 0.000 0.891 127 T HN 0.529 nan 8.240 nan 0.000 0.492 128 T N 2.944 117.510 114.554 0.021 0.000 2.720 128 T HA -0.038 4.278 4.350 -0.056 0.000 0.268 128 T C -0.553 173.994 174.700 -0.256 0.000 1.037 128 T CA 1.407 63.408 62.100 -0.165 0.000 1.144 128 T CB -1.290 67.386 68.868 -0.320 0.000 0.864 128 T HN 0.418 nan 8.240 nan 0.000 0.444 129 P HA 0.066 nan 4.420 nan 0.000 0.217 129 P C 1.420 178.649 177.300 -0.118 0.000 1.150 129 P CA 0.829 63.874 63.100 -0.091 0.000 0.832 129 P CB -0.170 31.531 31.700 0.002 0.000 0.787 130 I N -1.442 119.034 120.570 -0.157 0.000 2.353 130 I HA -0.157 3.979 4.170 -0.056 0.000 0.248 130 I C 2.047 178.064 176.117 -0.167 0.000 1.119 130 I CA 1.091 62.253 61.300 -0.231 0.000 1.417 130 I CB -0.630 37.044 38.000 -0.543 0.000 1.078 130 I HN -0.171 nan 8.210 nan 0.000 0.421 131 V N 1.344 121.186 119.914 -0.120 0.000 2.407 131 V HA -0.274 3.812 4.120 -0.056 0.000 0.248 131 V C 2.793 178.640 176.094 -0.412 0.000 1.055 131 V CA 1.921 64.087 62.300 -0.224 0.000 1.049 131 V CB -1.006 30.736 31.823 -0.135 0.000 0.662 131 V HN 0.484 nan 8.190 nan 0.000 0.455 132 A N -0.140 122.504 122.820 -0.294 0.000 1.933 132 A HA -0.197 4.089 4.320 -0.056 0.000 0.218 132 A C 2.162 179.478 177.584 -0.447 0.000 1.175 132 A CA 2.065 53.910 52.037 -0.321 0.000 0.628 132 A CB -0.507 18.339 19.000 -0.256 0.000 0.814 132 A HN 0.468 nan 8.150 nan 0.000 0.444 133 L N -0.351 120.740 121.223 -0.221 0.000 2.056 133 L HA 0.011 4.317 4.340 -0.056 0.000 0.207 133 L C 2.664 179.375 176.870 -0.265 0.000 1.078 133 L CA 2.036 56.824 54.840 -0.087 0.000 0.749 133 L CB -0.816 41.205 42.059 -0.063 0.000 0.901 133 L HN 0.331 nan 8.230 nan 0.000 0.433 134 A N -0.874 121.708 122.820 -0.397 0.000 1.892 134 A HA -0.316 3.970 4.320 -0.056 0.000 0.218 134 A C 2.130 179.430 177.584 -0.473 0.000 1.188 134 A CA 2.224 53.930 52.037 -0.551 0.000 0.631 134 A CB -1.268 17.675 19.000 -0.095 0.000 0.822 134 A HN 0.735 nan 8.150 nan 0.000 0.447 135 H N -3.299 115.659 119.070 -0.187 0.000 2.353 135 H HA -0.172 4.349 4.556 -0.058 0.000 0.300 135 H C 2.015 177.166 175.328 -0.295 0.000 1.090 135 H CA 1.705 57.572 56.048 -0.302 0.000 1.327 135 H CB -0.256 29.104 29.762 -0.671 0.000 1.383 135 H HN 0.697 nan 8.280 nan 0.000 0.508 136 Y N 1.582 121.833 120.300 -0.083 0.000 2.128 136 Y HA -0.231 4.286 4.550 -0.055 0.000 0.284 136 Y C 2.039 177.866 175.900 -0.123 0.000 1.154 136 Y CA 1.358 59.530 58.100 0.120 0.000 1.149 136 Y CB -0.421 38.213 38.460 0.291 0.000 0.976 136 Y HN 0.070 nan 8.280 nan 0.000 0.505 137 L N -1.711 119.218 121.223 -0.490 0.000 2.093 137 L HA -0.191 4.115 4.340 -0.056 0.000 0.208 137 L C 1.492 177.882 176.870 -0.800 0.000 1.085 137 L CA 1.038 55.339 54.840 -0.899 0.000 0.755 137 L CB -0.434 40.634 42.059 -1.651 0.000 0.904 137 L HN 0.392 nan 8.230 nan 0.000 0.435 138 W N -1.658 119.447 121.300 -0.325 0.000 2.555 138 W HA 0.354 5.000 4.660 -0.023 0.000 0.324 138 W C 1.808 178.206 176.519 -0.201 0.000 0.973 138 W CA 0.232 57.329 57.345 -0.412 0.000 1.481 138 W CB -0.669 28.217 29.460 -0.957 0.000 1.064 138 W HN 0.009 nan 8.180 nan 0.000 0.543 139 G N 1.072 109.902 108.800 0.051 0.000 2.712 139 G HA2 -0.199 3.727 3.960 -0.056 0.000 0.212 139 G HA3 -0.199 3.727 3.960 -0.056 0.000 0.212 139 G C 0.862 175.799 174.900 0.062 0.000 1.142 139 G CA 0.709 45.891 45.100 0.138 0.000 0.789 139 G HN 0.161 nan 8.290 nan 0.000 0.535 140 N N -1.000 117.721 118.700 0.034 0.000 2.708 140 N HA -0.188 4.518 4.740 -0.056 0.000 0.249 140 N C 1.402 176.941 175.510 0.049 0.000 1.097 140 N CA 1.776 54.847 53.050 0.037 0.000 0.710 140 N CB -1.306 37.213 38.487 0.053 0.000 1.032 140 N HN 1.123 nan 8.380 nan 0.000 0.551 141 G N -2.911 105.932 108.800 0.070 0.000 2.175 141 G HA2 -0.075 3.851 3.960 -0.056 0.000 0.244 141 G HA3 -0.075 3.851 3.960 -0.056 0.000 0.244 141 G C 0.354 175.323 174.900 0.116 0.000 0.982 141 G CA 0.686 45.867 45.100 0.136 0.000 0.641 141 G HN 1.388 nan 8.290 nan 0.000 0.527 142 A N 0.266 123.101 122.820 0.025 0.000 2.531 142 A HA 0.506 4.793 4.320 -0.056 0.000 0.236 142 A C 0.588 178.171 177.584 -0.001 0.000 1.062 142 A CA 0.952 52.984 52.037 -0.008 0.000 0.760 142 A CB 0.222 19.184 19.000 -0.064 0.000 0.995 142 A HN 0.758 nan 8.150 nan 0.000 0.501 143 E N 1.239 121.466 120.200 0.046 0.000 2.373 143 E HA 0.227 4.543 4.350 -0.056 0.000 0.267 143 E C -0.027 176.590 176.600 0.028 0.000 1.032 143 E CA -0.273 56.189 56.400 0.103 0.000 0.889 143 E CB 0.433 30.183 29.700 0.082 0.000 0.984 143 E HN 0.596 nan 8.360 nan 0.000 0.425 144 R N 1.571 122.139 120.500 0.115 0.000 2.923 144 R HA 0.526 4.832 4.340 -0.056 0.000 0.252 144 R C -0.670 175.708 176.300 0.130 0.000 1.130 144 R CA -0.812 55.319 56.100 0.051 0.000 1.043 144 R CB 1.584 31.913 30.300 0.049 0.000 1.205 144 R HN 0.703 nan 8.270 nan 0.000 0.495 145 S N -1.438 114.329 115.700 0.112 0.000 2.579 145 S HA 0.650 5.086 4.470 -0.056 0.000 0.272 145 S C -1.131 173.563 174.600 0.157 0.000 1.141 145 S CA -0.820 57.464 58.200 0.141 0.000 0.843 145 S CB 1.980 65.237 63.200 0.095 0.000 1.122 145 S HN 0.372 nan 8.310 nan 0.000 0.468 146 V N 1.700 121.724 119.914 0.182 0.000 2.808 146 V HA 0.522 4.608 4.120 -0.056 0.000 0.308 146 V C -1.049 175.134 176.094 0.148 0.000 1.099 146 V CA -0.766 61.641 62.300 0.179 0.000 0.920 146 V CB 1.876 33.863 31.823 0.272 0.000 1.014 146 V HN 1.089 nan 8.190 nan 0.000 0.425 147 N N 4.354 123.125 118.700 0.118 0.000 2.530 147 N HA 0.155 4.861 4.740 -0.056 0.000 0.273 147 N C 0.996 176.566 175.510 0.100 0.000 1.173 147 N CA 0.076 53.185 53.050 0.098 0.000 0.967 147 N CB 1.544 40.079 38.487 0.080 0.000 1.109 147 N HN 0.901 nan 8.380 nan 0.000 0.453 148 I N 2.866 123.488 120.570 0.086 0.000 2.756 148 I HA -0.187 3.949 4.170 -0.056 0.000 0.262 148 I C 1.743 177.904 176.117 0.074 0.000 1.225 148 I CA 0.828 62.173 61.300 0.075 0.000 1.472 148 I CB 0.012 38.047 38.000 0.059 0.000 1.094 148 I HN 0.651 nan 8.210 nan 0.000 0.454 149 A N 0.205 123.070 122.820 0.076 0.000 2.167 149 A HA -0.048 4.239 4.320 -0.056 0.000 0.214 149 A C 1.440 179.076 177.584 0.087 0.000 1.151 149 A CA 0.858 52.942 52.037 0.078 0.000 0.735 149 A CB -0.350 18.695 19.000 0.075 0.000 0.802 149 A HN 0.478 nan 8.150 nan 0.000 0.467 150 N N -0.274 118.483 118.700 0.095 0.000 2.203 150 N HA 0.148 4.854 4.740 -0.056 0.000 0.207 150 N C 0.870 176.455 175.510 0.124 0.000 1.130 150 N CA 0.423 53.536 53.050 0.105 0.000 0.861 150 N CB 0.392 38.942 38.487 0.105 0.000 1.005 150 N HN 0.770 nan 8.380 nan 0.000 0.507 151 I N -4.082 116.559 120.570 0.118 0.000 4.025 151 I HA 0.439 4.575 4.170 -0.056 0.000 0.336 151 I C 0.762 176.949 176.117 0.118 0.000 1.390 151 I CA -0.347 61.025 61.300 0.121 0.000 1.099 151 I CB 0.046 38.094 38.000 0.082 0.000 1.049 151 I HN -0.093 nan 8.210 nan 0.000 0.394 152 G N 2.828 111.708 108.800 0.132 0.000 2.295 152 G HA2 -0.250 3.676 3.960 -0.056 0.000 0.287 152 G HA3 -0.250 3.676 3.960 -0.056 0.000 0.287 152 G C -0.010 175.044 174.900 0.257 0.000 1.055 152 G CA 0.115 45.315 45.100 0.167 0.000 0.922 152 G HN 0.474 nan 8.290 nan 0.000 0.503 153 L N -0.587 120.768 121.223 0.220 0.000 2.485 153 L HA 0.279 4.586 4.340 -0.056 0.000 0.275 153 L C 0.952 177.954 176.870 0.220 0.000 1.207 153 L CA 0.525 55.537 54.840 0.286 0.000 0.855 153 L CB 0.581 42.711 42.059 0.118 0.000 1.114 153 L HN 0.150 nan 8.230 nan 0.000 0.485 154 K N 4.627 125.125 120.400 0.164 0.000 2.559 154 K HA 0.458 4.744 4.320 -0.056 0.000 0.249 154 K C -1.131 175.419 176.600 -0.084 0.000 0.958 154 K CA -0.709 55.510 56.287 -0.113 0.000 0.901 154 K CB 1.786 34.018 32.500 -0.446 0.000 1.124 154 K HN 0.328 nan 8.250 nan 0.000 0.437 155 I N 2.090 122.664 120.570 0.006 0.000 2.353 155 I HA 0.166 4.302 4.170 -0.056 0.000 0.293 155 I C 0.251 176.386 176.117 0.030 0.000 0.992 155 I CA -0.411 60.915 61.300 0.043 0.000 1.268 155 I CB 1.473 39.507 38.000 0.056 0.000 1.387 155 I HN 0.415 nan 8.210 nan 0.000 0.478 156 S N 8.566 124.278 115.700 0.020 0.000 2.532 156 S HA 0.309 4.745 4.470 -0.056 0.000 0.318 156 S C -1.659 172.900 174.600 -0.067 0.000 1.083 156 S CA -0.987 57.221 58.200 0.013 0.000 1.131 156 S CB 1.263 64.468 63.200 0.007 0.000 0.973 156 S HN 0.428 nan 8.310 nan 0.000 0.468 157 P HA -0.075 nan 4.420 nan 0.000 0.219 157 P C 1.343 178.432 177.300 -0.351 0.000 1.146 157 P CA 0.939 63.866 63.100 -0.290 0.000 0.808 157 P CB 0.058 31.596 31.700 -0.271 0.000 0.779 158 M N -1.090 118.381 119.600 -0.215 0.000 2.549 158 M HA -0.080 4.366 4.480 -0.056 0.000 0.260 158 M C 1.222 177.426 176.300 -0.160 0.000 1.076 158 M CA 1.462 56.641 55.300 -0.203 0.000 1.090 158 M CB -0.903 31.668 32.600 -0.048 0.000 1.418 158 M HN 0.026 nan 8.290 nan 0.000 0.486 159 K N -0.066 120.247 120.400 -0.145 0.000 2.372 159 K HA 0.324 4.610 4.320 -0.056 0.000 0.200 159 K C 0.075 176.580 176.600 -0.158 0.000 1.022 159 K CA 0.029 56.252 56.287 -0.107 0.000 1.125 159 K CB 0.710 33.188 32.500 -0.037 0.000 0.855 159 K HN 0.249 nan 8.250 nan 0.000 0.524 160 I N 2.012 122.409 120.570 -0.287 0.000 2.307 160 I HA 0.063 4.200 4.170 -0.056 0.000 0.289 160 I C 0.611 176.561 176.117 -0.280 0.000 1.021 160 I CA -0.586 60.485 61.300 -0.382 0.000 1.224 160 I CB 1.278 38.849 38.000 -0.715 0.000 1.376 160 I HN 0.018 nan 8.210 nan 0.000 0.470 161 N N 3.971 122.565 118.700 -0.178 0.000 2.061 161 N HA -0.257 4.449 4.740 -0.056 0.000 0.193 161 N C 1.577 176.984 175.510 -0.171 0.000 1.030 161 N CA 1.460 54.422 53.050 -0.146 0.000 0.856 161 N CB -0.130 38.302 38.487 -0.092 0.000 1.023 161 N HN 0.626 nan 8.380 nan 0.000 0.424 162 Q N 0.249 119.945 119.800 -0.173 0.000 2.096 162 Q HA -0.070 4.236 4.340 -0.056 0.000 0.204 162 Q C 2.024 177.890 176.000 -0.223 0.000 0.982 162 Q CA 1.234 56.938 55.803 -0.165 0.000 0.850 162 Q CB -0.020 28.639 28.738 -0.131 0.000 0.901 162 Q HN 0.402 nan 8.270 nan 0.000 0.422 163 I N 0.167 120.551 120.570 -0.310 0.000 2.277 163 I HA -0.228 3.908 4.170 -0.056 0.000 0.243 163 I C 2.546 178.429 176.117 -0.391 0.000 1.094 163 I CA 0.954 62.019 61.300 -0.392 0.000 1.393 163 I CB -0.401 37.260 38.000 -0.565 0.000 1.078 163 I HN 0.196 nan 8.210 nan 0.000 0.417 164 K N 1.226 121.414 120.400 -0.352 0.000 2.044 164 K HA -0.275 4.011 4.320 -0.056 0.000 0.210 164 K C 1.651 178.105 176.600 -0.244 0.000 1.049 164 K CA 2.288 58.397 56.287 -0.296 0.000 0.927 164 K CB -0.120 32.250 32.500 -0.217 0.000 0.713 164 K HN 0.202 nan 8.250 nan 0.000 0.443 165 D N 0.667 120.941 120.400 -0.210 0.000 2.123 165 D HA -0.152 4.454 4.640 -0.056 0.000 0.196 165 D C 1.946 178.122 176.300 -0.207 0.000 0.992 165 D CA 1.263 55.156 54.000 -0.178 0.000 0.833 165 D CB -0.184 40.526 40.800 -0.150 0.000 0.954 165 D HN 0.312 nan 8.370 nan 0.000 0.455 166 I N 0.553 120.974 120.570 -0.249 0.000 2.127 166 I HA -0.253 3.883 4.170 -0.056 0.000 0.241 166 I C 2.383 178.333 176.117 -0.277 0.000 1.075 166 I CA 0.834 61.952 61.300 -0.303 0.000 1.334 166 I CB -0.223 37.585 38.000 -0.320 0.000 1.040 166 I HN -0.026 nan 8.210 nan 0.000 0.405 167 I N 0.462 120.855 120.570 -0.295 0.000 2.163 167 I HA -0.289 3.847 4.170 -0.056 0.000 0.243 167 I C 2.436 178.455 176.117 -0.163 0.000 1.085 167 I CA 1.290 62.429 61.300 -0.269 0.000 1.347 167 I CB -0.429 37.285 38.000 -0.476 0.000 1.044 167 I HN 0.156 nan 8.210 nan 0.000 0.408 168 K N 0.745 121.048 120.400 -0.161 0.000 2.211 168 K HA -0.076 4.210 4.320 -0.056 0.000 0.203 168 K C 2.207 178.751 176.600 -0.093 0.000 1.050 168 K CA 1.531 57.755 56.287 -0.104 0.000 0.945 168 K CB -0.561 31.878 32.500 -0.101 0.000 0.732 168 K HN 0.448 nan 8.250 nan 0.000 0.451 169 S N -0.368 115.259 115.700 -0.123 0.000 2.469 169 S HA -0.054 4.382 4.470 -0.056 0.000 0.238 169 S C 1.552 176.101 174.600 -0.085 0.000 0.998 169 S CA 1.230 59.362 58.200 -0.113 0.000 0.957 169 S CB -0.320 62.785 63.200 -0.158 0.000 0.764 169 S HN 0.424 nan 8.310 nan 0.000 0.514 170 G N 0.426 109.184 108.800 -0.070 0.000 2.176 170 G HA2 -0.283 3.643 3.960 -0.056 0.000 0.253 170 G HA3 -0.283 3.643 3.960 -0.056 0.000 0.253 170 G C 0.270 175.157 174.900 -0.021 0.000 0.979 170 G CA 0.280 45.362 45.100 -0.030 0.000 0.641 170 G HN 1.627 nan 8.290 nan 0.000 0.530 171 V N -1.600 118.269 119.914 -0.074 0.000 3.096 171 V HA 0.736 4.822 4.120 -0.056 0.000 0.306 171 V C 0.691 176.850 176.094 0.109 0.000 1.088 171 V CA -0.426 61.853 62.300 -0.034 0.000 1.129 171 V CB 1.773 33.452 31.823 -0.240 0.000 1.014 171 V HN 0.719 nan 8.190 nan 0.000 0.486 172 V N 3.546 123.605 119.914 0.241 0.000 2.638 172 V HA 0.964 5.050 4.120 -0.056 0.000 0.306 172 V C 0.570 176.859 176.094 0.325 0.000 1.052 172 V CA 0.633 63.087 62.300 0.256 0.000 0.885 172 V CB 0.833 32.739 31.823 0.139 0.000 0.999 172 V HN 1.745 nan 8.190 nan 0.000 0.424 173 G N 3.780 112.719 108.800 0.232 0.000 2.291 173 G HA2 0.228 4.154 3.960 -0.056 0.000 0.249 173 G HA3 0.228 4.154 3.960 -0.056 0.000 0.249 173 G C -0.694 173.973 174.900 -0.389 0.000 1.340 173 G CA -0.070 44.955 45.100 -0.124 0.000 1.017 173 G HN 0.668 nan 8.290 nan 0.000 0.470 174 T N 0.881 114.944 114.554 -0.819 0.000 2.812 174 T HA 0.701 5.017 4.350 -0.056 0.000 0.282 174 T C -1.311 172.832 174.700 -0.928 0.000 0.990 174 T CA -0.052 61.694 62.100 -0.590 0.000 0.960 174 T CB 1.095 69.792 68.868 -0.284 0.000 0.948 174 T HN 0.496 nan 8.240 nan 0.000 0.438 175 F N 3.591 123.570 119.950 0.049 0.000 2.556 175 F HA 0.513 5.006 4.527 -0.057 0.000 0.314 175 F C -2.255 173.581 175.800 0.060 0.000 1.106 175 F CA -2.648 55.377 58.000 0.041 0.000 0.911 175 F CB 1.793 40.807 39.000 0.024 0.000 1.190 175 F HN 0.276 nan 8.300 nan 0.000 0.448 176 P HA 0.290 nan 4.420 nan 0.000 0.275 176 P C -0.997 176.404 177.300 0.168 0.000 1.228 176 P CA -0.193 63.000 63.100 0.155 0.000 0.786 176 P CB 1.883 33.648 31.700 0.109 0.000 0.927 177 V N 1.769 121.790 119.914 0.178 0.000 2.709 177 V HA 0.547 4.633 4.120 -0.056 0.000 0.308 177 V C -0.173 176.006 176.094 0.141 0.000 1.062 177 V CA -0.313 62.074 62.300 0.146 0.000 0.901 177 V CB 1.921 33.867 31.823 0.205 0.000 1.003 177 V HN 0.715 nan 8.190 nan 0.000 0.425 178 S N 2.871 118.627 115.700 0.095 0.000 2.614 178 S HA 0.658 5.094 4.470 -0.056 0.000 0.259 178 S C -0.911 173.740 174.600 0.085 0.000 1.118 178 S CA -0.193 58.069 58.200 0.104 0.000 1.065 178 S CB 1.246 64.501 63.200 0.093 0.000 1.121 178 S HN 0.979 nan 8.310 nan 0.000 0.458 179 T N 3.441 118.061 114.554 0.110 0.000 2.885 179 T HA 0.514 4.830 4.350 -0.056 0.000 0.322 179 T C -1.749 173.054 174.700 0.172 0.000 1.387 179 T CA -0.771 61.388 62.100 0.099 0.000 1.041 179 T CB 1.269 70.160 68.868 0.038 0.000 1.287 179 T HN 0.797 nan 8.240 nan 0.000 0.491 180 K N 2.301 122.747 120.400 0.077 0.000 2.123 180 K HA 0.843 5.129 4.320 -0.056 0.000 0.248 180 K C -1.051 175.618 176.600 0.115 0.000 0.969 180 K CA -0.731 55.541 56.287 -0.026 0.000 0.882 180 K CB 1.346 33.571 32.500 -0.459 0.000 1.080 180 K HN 0.564 nan 8.250 nan 0.000 0.441 181 F N -2.444 117.432 119.950 -0.123 0.000 2.665 181 F HA 0.313 4.807 4.527 -0.056 0.000 0.308 181 F C -0.816 174.972 175.800 -0.019 0.000 1.112 181 F CA -1.128 56.829 58.000 -0.072 0.000 0.972 181 F CB 1.219 40.192 39.000 -0.045 0.000 1.295 181 F HN 0.639 nan 8.300 nan 0.000 0.440 182 T N -0.591 114.032 114.554 0.115 0.000 2.913 182 T HA 0.310 4.626 4.350 -0.056 0.000 0.297 182 T C -0.995 173.829 174.700 0.207 0.000 1.029 182 T CA -0.243 61.897 62.100 0.067 0.000 1.104 182 T CB 0.876 69.773 68.868 0.048 0.000 0.964 182 T HN 0.969 nan 8.240 nan 0.000 0.532 183 H N 1.304 120.385 119.070 0.017 0.000 2.924 183 H HA 0.503 5.025 4.556 -0.057 0.000 0.333 183 H C -1.223 174.131 175.328 0.043 0.000 0.979 183 H CA -0.768 55.336 56.048 0.095 0.000 1.326 183 H CB 1.412 31.215 29.762 0.068 0.000 1.600 183 H HN 0.954 nan 8.280 nan 0.000 0.520 184 A N 4.296 126.933 122.820 -0.305 0.000 2.621 184 A HA 0.157 4.444 4.320 -0.056 0.000 0.329 184 A C 1.509 178.899 177.584 -0.323 0.000 1.458 184 A CA -0.039 51.865 52.037 -0.221 0.000 1.052 184 A CB -0.366 18.561 19.000 -0.121 0.000 1.142 184 A HN 0.862 nan 8.150 nan 0.000 0.523 185 T N -0.295 114.063 114.554 -0.326 0.000 2.833 185 T HA -0.106 4.210 4.350 -0.056 0.000 0.269 185 T C 1.644 176.004 174.700 -0.567 0.000 1.054 185 T CA 1.666 63.481 62.100 -0.476 0.000 1.135 185 T CB -0.281 68.401 68.868 -0.311 0.000 0.869 185 T HN 0.664 nan 8.240 nan 0.000 0.466 186 G N 0.818 109.424 108.800 -0.324 0.000 2.776 186 G HA2 -0.001 3.925 3.960 -0.056 0.000 0.209 186 G HA3 -0.001 3.925 3.960 -0.056 0.000 0.209 186 G C 0.998 175.787 174.900 -0.185 0.000 1.145 186 G CA 0.271 45.222 45.100 -0.248 0.000 0.791 186 G HN 0.422 nan 8.290 nan 0.000 0.530 187 D N -0.537 119.770 120.400 -0.156 0.000 2.312 187 D HA -0.032 4.574 4.640 -0.056 0.000 0.211 187 D C 1.522 177.864 176.300 0.069 0.000 0.964 187 D CA 0.875 54.866 54.000 -0.015 0.000 0.877 187 D CB 0.093 40.929 40.800 0.060 0.000 0.924 187 D HN 0.725 nan 8.370 nan 0.000 0.515 188 Y N -2.999 117.276 120.300 -0.041 0.000 2.563 188 Y HA 0.336 4.853 4.550 -0.056 0.000 0.273 188 Y C -0.158 175.742 175.900 0.001 0.000 1.034 188 Y CA -0.770 57.323 58.100 -0.011 0.000 1.217 188 Y CB 0.106 38.571 38.460 0.007 0.000 1.380 188 Y HN -0.283 nan 8.280 nan 0.000 0.568 189 N N 1.524 119.888 118.700 -0.559 0.000 2.617 189 N HA 0.153 4.859 4.740 -0.056 0.000 0.263 189 N C 0.274 175.648 175.510 -0.227 0.000 1.074 189 N CA -0.126 52.717 53.050 -0.345 0.000 0.841 189 N CB 2.086 40.262 38.487 -0.517 0.000 1.221 189 N HN 0.197 nan 8.380 nan 0.000 0.529 190 V N 4.792 124.639 119.914 -0.110 0.000 2.594 190 V HA -0.129 3.957 4.120 -0.056 0.000 0.253 190 V C 1.745 177.812 176.094 -0.046 0.000 1.069 190 V CA 1.303 63.557 62.300 -0.076 0.000 1.082 190 V CB -0.333 31.463 31.823 -0.044 0.000 0.680 190 V HN 0.591 nan 8.190 nan 0.000 0.469 191 I N -0.219 120.340 120.570 -0.017 0.000 2.235 191 I HA -0.101 4.035 4.170 -0.056 0.000 0.241 191 I C 2.518 178.715 176.117 0.133 0.000 1.085 191 I CA 1.982 63.325 61.300 0.073 0.000 1.378 191 I CB -1.807 36.247 38.000 0.089 0.000 1.076 191 I HN 0.282 nan 8.210 nan 0.000 0.415 192 T N 0.989 115.548 114.554 0.010 0.000 2.788 192 T HA -0.083 4.233 4.350 -0.056 0.000 0.268 192 T C 1.924 176.430 174.700 -0.324 0.000 1.044 192 T CA 1.395 63.390 62.100 -0.177 0.000 1.139 192 T CB -0.689 68.071 68.868 -0.180 0.000 0.867 192 T HN 0.518 nan 8.240 nan 0.000 0.454 193 G N 1.110 109.772 108.800 -0.231 0.000 2.450 193 G HA2 -0.065 3.861 3.960 -0.056 0.000 0.220 193 G HA3 -0.065 3.861 3.960 -0.056 0.000 0.220 193 G C 1.786 176.606 174.900 -0.134 0.000 1.130 193 G CA 0.864 45.836 45.100 -0.214 0.000 0.760 193 G HN 0.581 nan 8.290 nan 0.000 0.557 194 A N 0.259 123.047 122.820 -0.053 0.000 1.933 194 A HA 0.054 4.340 4.320 -0.056 0.000 0.218 194 A C 2.115 179.728 177.584 0.047 0.000 1.175 194 A CA 1.823 53.854 52.037 -0.010 0.000 0.628 194 A CB -0.440 18.577 19.000 0.028 0.000 0.814 194 A HN 0.850 nan 8.150 nan 0.000 0.444 195 Y N -4.148 116.173 120.300 0.034 0.000 2.526 195 Y HA 0.507 5.024 4.550 -0.054 0.000 0.265 195 Y C 1.429 177.429 175.900 0.167 0.000 1.092 195 Y CA -0.120 58.102 58.100 0.204 0.000 1.277 195 Y CB 0.145 38.804 38.460 0.331 0.000 1.228 195 Y HN 0.011 nan 8.280 nan 0.000 0.507 196 L N 0.460 121.328 121.223 -0.591 0.000 2.408 196 L HA 0.420 4.726 4.340 -0.056 0.000 0.215 196 L C 1.811 178.492 176.870 -0.315 0.000 1.081 196 L CA 0.528 55.097 54.840 -0.451 0.000 0.840 196 L CB -0.393 41.285 42.059 -0.635 0.000 1.002 196 L HN 0.561 nan 8.230 nan 0.000 0.468 197 G N 1.186 109.827 108.800 -0.266 0.000 2.611 197 G HA2 -0.323 3.603 3.960 -0.056 0.000 0.301 197 G HA3 -0.323 3.603 3.960 -0.056 0.000 0.301 197 G C 0.032 174.813 174.900 -0.199 0.000 1.233 197 G CA 0.072 45.059 45.100 -0.189 0.000 0.993 197 G HN 0.348 nan 8.290 nan 0.000 0.553 198 N N 1.730 120.347 118.700 -0.140 0.000 2.497 198 N HA 0.520 5.226 4.740 -0.056 0.000 0.271 198 N C 0.578 176.012 175.510 -0.127 0.000 1.142 198 N CA 0.750 53.736 53.050 -0.106 0.000 0.965 198 N CB 0.684 39.139 38.487 -0.053 0.000 1.077 198 N HN 0.862 nan 8.380 nan 0.000 0.462 199 I N -2.406 118.090 120.570 -0.123 0.000 3.108 199 I HA 0.628 4.764 4.170 -0.056 0.000 0.312 199 I C -0.500 175.640 176.117 0.039 0.000 1.095 199 I CA -0.787 60.413 61.300 -0.167 0.000 1.000 199 I CB 2.346 40.063 38.000 -0.472 0.000 1.229 199 I HN 0.066 nan 8.210 nan 0.000 0.454 200 T N 3.670 118.327 114.554 0.171 0.000 2.841 200 T HA 0.678 4.994 4.350 -0.056 0.000 0.283 200 T C -0.408 174.254 174.700 -0.063 0.000 1.000 200 T CA -0.442 61.666 62.100 0.015 0.000 0.977 200 T CB 1.579 70.500 68.868 0.087 0.000 0.979 200 T HN 0.383 nan 8.240 nan 0.000 0.446 201 L N 2.089 123.033 121.223 -0.464 0.000 2.323 201 L HA 0.748 5.055 4.340 -0.056 0.000 0.265 201 L C -0.413 176.198 176.870 -0.432 0.000 1.012 201 L CA -1.281 53.243 54.840 -0.528 0.000 0.820 201 L CB 2.107 43.564 42.059 -1.003 0.000 1.334 201 L HN 0.384 nan 8.230 nan 0.000 0.427 202 K N 0.405 120.758 120.400 -0.079 0.000 2.270 202 K HA 0.579 4.865 4.320 -0.056 0.000 0.255 202 K C -0.996 175.733 176.600 0.216 0.000 0.936 202 K CA -0.243 56.117 56.287 0.122 0.000 0.809 202 K CB 2.057 34.680 32.500 0.204 0.000 1.131 202 K HN 0.504 nan 8.250 nan 0.000 0.427 203 T N 2.617 117.371 114.554 0.333 0.000 2.893 203 T HA 0.490 4.806 4.350 -0.056 0.000 0.293 203 T C -1.542 173.309 174.700 0.253 0.000 1.027 203 T CA -0.581 61.711 62.100 0.320 0.000 0.988 203 T CB 0.766 69.884 68.868 0.417 0.000 1.043 203 T HN 0.656 nan 8.240 nan 0.000 0.461 204 E N 1.781 122.116 120.200 0.225 0.000 2.272 204 E HA 0.662 4.978 4.350 -0.056 0.000 0.269 204 E C -0.312 176.404 176.600 0.193 0.000 0.877 204 E CA -1.063 55.454 56.400 0.195 0.000 0.755 204 E CB 2.170 31.948 29.700 0.128 0.000 1.192 204 E HN 0.917 nan 8.360 nan 0.000 0.422 205 G N 0.832 109.755 108.800 0.205 0.000 2.428 205 G HA2 0.363 4.289 3.960 -0.056 0.000 0.304 205 G HA3 0.363 4.289 3.960 -0.056 0.000 0.304 205 G C -1.294 173.676 174.900 0.117 0.000 1.303 205 G CA -0.533 44.597 45.100 0.051 0.000 0.825 205 G HN 0.298 nan 8.290 nan 0.000 0.484 206 T N 0.469 115.016 114.554 -0.011 0.000 2.824 206 T HA 0.550 4.866 4.350 -0.056 0.000 0.282 206 T C -1.080 173.724 174.700 0.173 0.000 0.993 206 T CA -0.285 61.868 62.100 0.088 0.000 0.967 206 T CB 1.653 70.528 68.868 0.011 0.000 0.960 206 T HN 0.614 nan 8.240 nan 0.000 0.441 207 L N 3.941 125.348 121.223 0.306 0.000 2.272 207 L HA 0.607 4.913 4.340 -0.056 0.000 0.289 207 L C -0.332 176.705 176.870 0.277 0.000 1.032 207 L CA 0.142 55.198 54.840 0.359 0.000 0.810 207 L CB 1.035 43.282 42.059 0.314 0.000 1.205 207 L HN 0.624 nan 8.230 nan 0.000 0.422 208 T N 6.426 121.129 114.554 0.248 0.000 2.779 208 T HA 0.623 4.939 4.350 -0.056 0.000 0.280 208 T C -0.189 174.666 174.700 0.257 0.000 0.987 208 T CA -0.153 62.059 62.100 0.187 0.000 0.966 208 T CB 0.885 69.814 68.868 0.101 0.000 0.933 208 T HN 0.411 nan 8.240 nan 0.000 0.442 209 I N 2.446 123.170 120.570 0.257 0.000 2.418 209 I HA 0.326 4.462 4.170 -0.056 0.000 0.287 209 I C 0.374 176.603 176.117 0.187 0.000 1.008 209 I CA -0.685 60.776 61.300 0.269 0.000 1.104 209 I CB 1.800 39.967 38.000 0.279 0.000 1.264 209 I HN 0.548 nan 8.210 nan 0.000 0.438 210 S N 3.431 119.221 115.700 0.149 0.000 2.632 210 S HA 0.340 4.776 4.470 -0.056 0.000 0.267 210 S C 1.308 175.964 174.600 0.094 0.000 1.276 210 S CA -0.291 57.968 58.200 0.098 0.000 0.998 210 S CB 1.659 64.899 63.200 0.067 0.000 0.953 210 S HN 0.775 nan 8.310 nan 0.000 0.547 211 A N 1.881 124.742 122.820 0.069 0.000 2.019 211 A HA -0.142 4.145 4.320 -0.056 0.000 0.219 211 A C 1.783 179.400 177.584 0.055 0.000 1.164 211 A CA 1.600 53.673 52.037 0.061 0.000 0.644 211 A CB -0.800 18.227 19.000 0.045 0.000 0.805 211 A HN 0.847 nan 8.150 nan 0.000 0.449 212 N N -0.895 117.835 118.700 0.050 0.000 2.521 212 N HA 0.180 4.887 4.740 -0.056 0.000 0.188 212 N C 1.041 176.584 175.510 0.055 0.000 1.146 212 N CA 1.340 54.415 53.050 0.042 0.000 0.893 212 N CB -0.428 38.074 38.487 0.026 0.000 0.975 212 N HN 0.805 nan 8.380 nan 0.000 0.451 213 G N -1.161 107.690 108.800 0.085 0.000 2.175 213 G HA2 -0.260 3.666 3.960 -0.056 0.000 0.244 213 G HA3 -0.260 3.666 3.960 -0.056 0.000 0.244 213 G C -0.245 174.755 174.900 0.166 0.000 0.982 213 G CA 0.196 45.371 45.100 0.126 0.000 0.641 213 G HN 0.447 nan 8.290 nan 0.000 0.527 214 S N 1.547 117.302 115.700 0.092 0.000 2.549 214 S HA 0.571 5.007 4.470 -0.056 0.000 0.279 214 S C 0.194 174.870 174.600 0.127 0.000 1.321 214 S CA 0.407 58.614 58.200 0.012 0.000 1.054 214 S CB 0.444 63.624 63.200 -0.033 0.000 0.899 214 S HN 0.754 nan 8.310 nan 0.000 0.497 215 W N 0.697 122.020 121.300 0.039 0.000 3.031 215 W HA 0.660 5.286 4.660 -0.057 0.000 0.337 215 W C -1.147 175.408 176.519 0.059 0.000 1.187 215 W CA -1.110 56.269 57.345 0.057 0.000 1.166 215 W CB 0.990 30.488 29.460 0.063 0.000 1.437 215 W HN 0.609 nan 8.180 nan 0.000 0.551 216 T N -0.089 114.717 114.554 0.420 0.000 2.928 216 T HA 0.411 4.727 4.350 -0.056 0.000 0.296 216 T C -1.866 173.114 174.700 0.467 0.000 1.000 216 T CA -0.413 61.880 62.100 0.320 0.000 0.989 216 T CB 2.134 71.076 68.868 0.124 0.000 1.005 216 T HN 0.441 nan 8.240 nan 0.000 0.442 217 Y N 3.433 123.955 120.300 0.370 0.000 2.331 217 Y HA 0.584 5.100 4.550 -0.057 0.000 0.338 217 Y C -0.817 175.172 175.900 0.149 0.000 0.976 217 Y CA -1.399 56.837 58.100 0.227 0.000 1.137 217 Y CB 1.191 39.764 38.460 0.189 0.000 1.172 217 Y HN 0.704 nan 8.280 nan 0.000 0.478 218 N N 4.379 122.725 118.700 -0.590 0.000 2.443 218 N HA 0.645 5.351 4.740 -0.056 0.000 0.269 218 N C -0.663 174.407 175.510 -0.734 0.000 0.985 218 N CA -0.258 52.508 53.050 -0.473 0.000 0.921 218 N CB 1.909 40.278 38.487 -0.196 0.000 1.195 218 N HN 0.948 nan 8.380 nan 0.000 0.492 219 G N -0.094 108.382 108.800 -0.539 0.000 2.608 219 G HA2 0.457 4.383 3.960 -0.056 0.000 0.291 219 G HA3 0.457 4.383 3.960 -0.056 0.000 0.291 219 G C -1.432 173.446 174.900 -0.037 0.000 1.425 219 G CA -0.327 44.585 45.100 -0.314 0.000 0.787 219 G HN 0.247 nan 8.290 nan 0.000 0.484 220 V N -0.486 119.426 119.914 -0.003 0.000 2.713 220 V HA 0.712 4.798 4.120 -0.056 0.000 0.307 220 V C -0.238 175.862 176.094 0.009 0.000 1.052 220 V CA -0.535 61.681 62.300 -0.139 0.000 0.967 220 V CB 1.740 33.435 31.823 -0.213 0.000 1.019 220 V HN 0.599 nan 8.190 nan 0.000 0.459 221 V N 5.019 124.917 119.914 -0.026 0.000 2.577 221 V HA 0.624 4.710 4.120 -0.056 0.000 0.303 221 V C -0.273 175.829 176.094 0.012 0.000 1.042 221 V CA -0.739 61.601 62.300 0.065 0.000 0.872 221 V CB 1.910 33.802 31.823 0.114 0.000 0.998 221 V HN 0.890 nan 8.190 nan 0.000 0.423 222 R N 1.690 122.208 120.500 0.029 0.000 2.867 222 R HA 0.629 4.935 4.340 -0.056 0.000 0.268 222 R C -0.463 175.855 176.300 0.031 0.000 1.014 222 R CA -0.748 55.366 56.100 0.023 0.000 0.946 222 R CB 2.062 32.378 30.300 0.026 0.000 1.208 222 R HN 0.654 nan 8.270 nan 0.000 0.477 223 S N 0.313 116.046 115.700 0.055 0.000 2.549 223 S HA -0.028 4.408 4.470 -0.056 0.000 0.283 223 S C 0.530 175.191 174.600 0.103 0.000 1.320 223 S CA -0.173 58.089 58.200 0.103 0.000 1.058 223 S CB 0.350 63.660 63.200 0.183 0.000 0.882 223 S HN 0.606 nan 8.310 nan 0.000 0.498 224 Y N 3.775 124.067 120.300 -0.012 0.000 2.206 224 Y HA 0.084 4.600 4.550 -0.057 0.000 0.292 224 Y C 0.642 176.518 175.900 -0.041 0.000 1.123 224 Y CA 1.178 59.261 58.100 -0.028 0.000 1.142 224 Y CB -0.044 38.386 38.460 -0.050 0.000 1.006 224 Y HN 0.577 nan 8.280 nan 0.000 0.518 225 D N 0.754 121.183 120.400 0.048 0.000 2.372 225 D HA -0.000 4.606 4.640 -0.056 0.000 0.243 225 D C 0.597 176.743 176.300 -0.255 0.000 1.121 225 D CA 0.239 54.122 54.000 -0.196 0.000 0.898 225 D CB 0.978 41.538 40.800 -0.400 0.000 1.202 225 D HN 0.252 nan 8.370 nan 0.000 0.428 226 D N 0.431 120.683 120.400 -0.247 0.000 2.149 226 D HA -0.035 4.571 4.640 -0.056 0.000 0.201 226 D C 0.440 176.630 176.300 -0.183 0.000 0.972 226 D CA 1.214 55.117 54.000 -0.161 0.000 0.835 226 D CB 0.341 41.067 40.800 -0.123 0.000 0.966 226 D HN 0.507 nan 8.370 nan 0.000 0.476 227 K N -1.751 118.435 120.400 -0.357 0.000 2.548 227 K HA 0.425 4.711 4.320 -0.056 0.000 0.282 227 K C -1.589 174.631 176.600 -0.633 0.000 1.006 227 K CA -0.896 55.201 56.287 -0.316 0.000 0.892 227 K CB 1.251 33.706 32.500 -0.074 0.000 1.499 227 K HN -0.217 nan 8.250 nan 0.000 0.433 228 Y N 0.112 120.440 120.300 0.048 0.000 2.477 228 Y HA 0.291 4.806 4.550 -0.057 0.000 0.347 228 Y C -0.781 175.138 175.900 0.031 0.000 0.981 228 Y CA -0.797 57.322 58.100 0.032 0.000 1.033 228 Y CB 2.049 40.527 38.460 0.030 0.000 1.245 228 Y HN 0.508 nan 8.280 nan 0.000 0.455 229 D N 2.163 122.643 120.400 0.133 0.000 2.256 229 D HA 0.113 4.719 4.640 -0.056 0.000 0.250 229 D C -1.059 175.263 176.300 0.037 0.000 1.093 229 D CA -0.084 53.947 54.000 0.052 0.000 0.882 229 D CB 1.243 42.047 40.800 0.006 0.000 1.185 229 D HN 0.384 nan 8.370 nan 0.000 0.437 230 F N 3.771 123.583 119.950 -0.229 0.000 2.350 230 F HA 0.221 4.715 4.527 -0.055 0.000 0.365 230 F C -0.237 175.440 175.800 -0.204 0.000 1.122 230 F CA -0.529 57.318 58.000 -0.254 0.000 1.139 230 F CB 0.050 38.664 39.000 -0.642 0.000 1.220 230 F HN 0.286 nan 8.300 nan 0.000 0.499 231 N N 3.390 121.736 118.700 -0.591 0.000 3.039 231 N HA 0.475 5.181 4.740 -0.056 0.000 0.257 231 N C 0.053 174.943 175.510 -1.034 0.000 1.497 231 N CA -0.397 52.311 53.050 -0.570 0.000 0.861 231 N CB 0.775 39.108 38.487 -0.257 0.000 1.479 231 N HN 0.313 nan 8.380 nan 0.000 0.547 232 A N -0.216 122.180 122.820 -0.707 0.000 1.986 232 A HA -0.108 4.178 4.320 -0.056 0.000 0.220 232 A C 1.458 178.676 177.584 -0.609 0.000 1.171 232 A CA 2.082 53.736 52.037 -0.637 0.000 0.640 232 A CB -1.050 17.770 19.000 -0.300 0.000 0.811 232 A HN 0.615 nan 8.150 nan 0.000 0.451 233 S N -1.204 114.211 115.700 -0.476 0.000 2.535 233 S HA 0.002 4.438 4.470 -0.056 0.000 0.214 233 S C 1.674 176.092 174.600 -0.303 0.000 0.980 233 S CA 0.869 58.882 58.200 -0.313 0.000 0.907 233 S CB 0.045 63.129 63.200 -0.194 0.000 0.790 233 S HN 0.868 nan 8.310 nan 0.000 0.510 234 T N -0.673 113.631 114.554 -0.417 0.000 3.060 234 T HA 0.134 4.450 4.350 -0.056 0.000 0.249 234 T C 0.417 174.999 174.700 -0.196 0.000 1.079 234 T CA -0.120 61.827 62.100 -0.256 0.000 1.013 234 T CB -0.207 68.546 68.868 -0.191 0.000 0.975 234 T HN 0.248 nan 8.240 nan 0.000 0.518 235 H N 1.946 120.872 119.070 -0.239 0.000 2.690 235 H HA 0.594 5.116 4.556 -0.057 0.000 0.365 235 H C 0.503 175.740 175.328 -0.152 0.000 1.142 235 H CA -0.177 55.745 56.048 -0.209 0.000 1.417 235 H CB 0.489 30.113 29.762 -0.229 0.000 1.446 235 H HN 0.142 nan 8.280 nan 0.000 0.599 236 R N 0.026 120.526 120.500 0.000 0.000 2.867 236 R HA 0.520 4.826 4.340 -0.056 0.000 0.268 236 R C 0.280 176.547 176.300 -0.055 0.000 1.014 236 R CA -0.288 55.784 56.100 -0.046 0.000 0.946 236 R CB 2.217 32.466 30.300 -0.084 0.000 1.208 236 R HN 0.960 nan 8.270 nan 0.000 0.477 237 G N 0.550 109.316 108.800 -0.055 0.000 2.828 237 G HA2 -0.232 3.694 3.960 -0.056 0.000 0.463 237 G HA3 -0.232 3.694 3.960 -0.056 0.000 0.463 237 G C 0.808 175.682 174.900 -0.043 0.000 1.394 237 G CA -0.225 44.842 45.100 -0.054 0.000 0.862 237 G HN 0.529 nan 8.290 nan 0.000 0.540 238 I N 0.206 120.753 120.570 -0.039 0.000 2.394 238 I HA -0.078 4.058 4.170 -0.056 0.000 0.251 238 I C 2.755 178.848 176.117 -0.039 0.000 1.136 238 I CA 1.336 62.616 61.300 -0.033 0.000 1.425 238 I CB -0.374 37.611 38.000 -0.025 0.000 1.079 238 I HN 0.464 nan 8.210 nan 0.000 0.425 239 I N 0.945 121.488 120.570 -0.046 0.000 2.353 239 I HA -0.138 3.998 4.170 -0.056 0.000 0.248 239 I C 2.679 178.745 176.117 -0.085 0.000 1.119 239 I CA 1.283 62.548 61.300 -0.058 0.000 1.417 239 I CB -0.693 37.277 38.000 -0.050 0.000 1.078 239 I HN 0.230 nan 8.210 nan 0.000 0.421 240 G N 0.484 109.233 108.800 -0.084 0.000 2.422 240 G HA2 -0.229 3.697 3.960 -0.056 0.000 0.218 240 G HA3 -0.229 3.697 3.960 -0.056 0.000 0.218 240 G C 1.498 176.363 174.900 -0.058 0.000 1.146 240 G CA 0.547 45.576 45.100 -0.118 0.000 0.769 240 G HN 0.406 nan 8.290 nan 0.000 0.547 241 E N 0.187 120.366 120.200 -0.036 0.000 2.110 241 E HA -0.106 4.210 4.350 -0.056 0.000 0.193 241 E C 2.670 179.252 176.600 -0.029 0.000 0.988 241 E CA 1.012 57.398 56.400 -0.023 0.000 0.804 241 E CB -0.120 29.564 29.700 -0.026 0.000 0.745 241 E HN 0.426 nan 8.360 nan 0.000 0.458 242 S N 0.582 116.257 115.700 -0.043 0.000 2.368 242 S HA -0.085 4.351 4.470 -0.056 0.000 0.224 242 S C 1.997 176.570 174.600 -0.045 0.000 1.029 242 S CA 0.648 58.825 58.200 -0.039 0.000 0.988 242 S CB -0.120 63.053 63.200 -0.045 0.000 0.838 242 S HN 0.169 nan 8.310 nan 0.000 0.462 243 L N 0.726 121.893 121.223 -0.093 0.000 2.083 243 L HA -0.096 4.210 4.340 -0.056 0.000 0.209 243 L C 2.764 179.610 176.870 -0.039 0.000 1.083 243 L CA 1.578 56.343 54.840 -0.125 0.000 0.752 243 L CB -1.199 40.619 42.059 -0.401 0.000 0.899 243 L HN 0.352 nan 8.230 nan 0.000 0.433 244 T N -0.658 113.914 114.554 0.031 0.000 2.746 244 T HA -0.156 4.160 4.350 -0.056 0.000 0.267 244 T C 2.048 176.731 174.700 -0.028 0.000 1.039 244 T CA 1.159 63.273 62.100 0.024 0.000 1.142 244 T CB -0.114 68.764 68.868 0.017 0.000 0.866 244 T HN 0.288 nan 8.240 nan 0.000 0.444 245 R N 0.392 120.879 120.500 -0.021 0.000 2.096 245 R HA 0.057 4.363 4.340 -0.056 0.000 0.235 245 R C 2.442 178.734 176.300 -0.014 0.000 1.127 245 R CA 0.998 57.082 56.100 -0.026 0.000 0.968 245 R CB -0.473 29.816 30.300 -0.019 0.000 0.861 245 R HN 0.361 nan 8.270 nan 0.000 0.440 246 L N -0.674 120.567 121.223 0.029 0.000 2.072 246 L HA -0.046 4.260 4.340 -0.056 0.000 0.205 246 L C 2.525 179.483 176.870 0.147 0.000 1.079 246 L CA 1.297 56.218 54.840 0.135 0.000 0.752 246 L CB -0.631 41.521 42.059 0.156 0.000 0.906 246 L HN 0.341 nan 8.230 nan 0.000 0.436 247 G N -0.626 108.195 108.800 0.035 0.000 2.471 247 G HA2 -0.177 3.749 3.960 -0.056 0.000 0.219 247 G HA3 -0.177 3.749 3.960 -0.056 0.000 0.219 247 G C 1.706 176.605 174.900 -0.002 0.000 1.125 247 G CA 0.717 45.792 45.100 -0.043 0.000 0.775 247 G HN 0.454 nan 8.290 nan 0.000 0.548 248 A N 0.261 123.052 122.820 -0.048 0.000 2.014 248 A HA 0.209 4.495 4.320 -0.056 0.000 0.218 248 A C 2.339 179.854 177.584 -0.114 0.000 1.163 248 A CA 1.258 53.257 52.037 -0.064 0.000 0.652 248 A CB -0.203 18.751 19.000 -0.076 0.000 0.808 248 A HN 0.389 nan 8.150 nan 0.000 0.449 249 M N -1.948 117.509 119.600 -0.237 0.000 2.435 249 M HA 0.209 4.655 4.480 -0.056 0.000 0.265 249 M C -0.600 175.281 176.300 -0.698 0.000 1.104 249 M CA 0.583 55.542 55.300 -0.568 0.000 1.140 249 M CB 0.235 32.255 32.600 -0.966 0.000 1.372 249 M HN 0.315 nan 8.290 nan 0.000 0.456 250 F N -0.523 119.485 119.950 0.095 0.000 2.561 250 F HA 0.336 4.833 4.527 -0.050 0.000 0.321 250 F C 0.738 176.621 175.800 0.139 0.000 1.065 250 F CA -1.713 56.348 58.000 0.100 0.000 0.934 250 F CB 1.027 40.073 39.000 0.076 0.000 1.215 250 F HN -0.130 nan 8.300 nan 0.000 0.471 251 S N 0.373 116.226 115.700 0.254 0.000 2.585 251 S HA 0.854 5.290 4.470 -0.056 0.000 0.273 251 S C -0.048 174.486 174.600 -0.109 0.000 1.339 251 S CA 0.155 58.416 58.200 0.102 0.000 1.028 251 S CB 1.259 64.499 63.200 0.068 0.000 0.906 251 S HN 1.233 nan 8.310 nan 0.000 0.528 252 G N 0.414 109.002 108.800 -0.353 0.000 2.430 252 G HA2 0.501 4.427 3.960 -0.056 0.000 0.300 252 G HA3 0.501 4.427 3.960 -0.056 0.000 0.300 252 G C -2.010 172.490 174.900 -0.666 0.000 1.330 252 G CA -0.991 43.498 45.100 -1.018 0.000 0.813 252 G HN 0.830 nan 8.290 nan 0.000 0.487 253 K N 0.405 120.440 120.400 -0.609 0.000 2.507 253 K HA 0.456 4.743 4.320 -0.056 0.000 0.251 253 K C -0.173 176.579 176.600 0.253 0.000 0.943 253 K CA -0.532 55.715 56.287 -0.067 0.000 0.794 253 K CB 1.891 34.391 32.500 -0.001 0.000 1.188 253 K HN 0.558 nan 8.250 nan 0.000 0.428 254 E N 2.072 122.502 120.200 0.384 0.000 2.425 254 E HA 0.055 4.371 4.350 -0.056 0.000 0.258 254 E C -0.699 176.153 176.600 0.419 0.000 1.151 254 E CA 0.426 57.095 56.400 0.448 0.000 0.958 254 E CB 0.379 30.231 29.700 0.253 0.000 0.968 254 E HN 0.478 nan 8.360 nan 0.000 0.451 255 Y N -2.380 118.091 120.300 0.285 0.000 2.764 255 Y HA 0.417 4.934 4.550 -0.054 0.000 0.331 255 Y C -1.133 174.892 175.900 0.208 0.000 1.280 255 Y CA -1.256 56.958 58.100 0.190 0.000 1.065 255 Y CB 1.008 39.552 38.460 0.141 0.000 1.319 255 Y HN 0.291 nan 8.280 nan 0.000 0.453 256 Q N 1.125 121.088 119.800 0.273 0.000 2.348 256 Q HA 0.712 5.018 4.340 -0.056 0.000 0.271 256 Q C -1.472 174.695 176.000 0.278 0.000 1.067 256 Q CA -1.052 54.852 55.803 0.167 0.000 0.839 256 Q CB 3.261 32.071 28.738 0.119 0.000 1.354 256 Q HN 0.646 nan 8.270 nan 0.000 0.447 257 I N 2.297 123.014 120.570 0.246 0.000 2.418 257 I HA 0.293 4.429 4.170 -0.056 0.000 0.287 257 I C -0.599 175.673 176.117 0.259 0.000 1.008 257 I CA -0.555 60.929 61.300 0.306 0.000 1.104 257 I CB 1.280 39.510 38.000 0.383 0.000 1.264 257 I HN 0.351 nan 8.210 nan 0.000 0.438 258 L N 5.980 127.322 121.223 0.197 0.000 2.436 258 L HA 0.272 4.578 4.340 -0.056 0.000 0.265 258 L C -0.224 176.767 176.870 0.202 0.000 1.168 258 L CA -0.426 54.507 54.840 0.155 0.000 0.815 258 L CB 0.843 42.964 42.059 0.104 0.000 1.109 258 L HN 0.459 nan 8.230 nan 0.000 0.462 259 L N 4.533 125.873 121.223 0.196 0.000 2.594 259 L HA 0.446 4.752 4.340 -0.056 0.000 0.245 259 L C -2.313 174.635 176.870 0.131 0.000 1.460 259 L CA -1.446 53.514 54.840 0.200 0.000 0.865 259 L CB 0.429 42.671 42.059 0.305 0.000 1.131 259 L HN 0.250 nan 8.230 nan 0.000 0.506 260 P HA 0.602 nan 4.420 nan 0.000 0.274 260 P C 0.155 177.493 177.300 0.064 0.000 1.246 260 P CA 0.360 63.501 63.100 0.068 0.000 0.795 260 P CB 1.289 33.024 31.700 0.058 0.000 1.006 261 G N 0.313 109.143 108.800 0.049 0.000 2.498 261 G HA2 0.156 4.082 3.960 -0.056 0.000 0.651 261 G HA3 0.156 4.082 3.960 -0.056 0.000 0.651 261 G C -1.523 173.395 174.900 0.031 0.000 1.284 261 G CA -0.320 44.807 45.100 0.045 0.000 0.950 261 G HN 0.870 nan 8.290 nan 0.000 0.511 262 E N -1.531 118.682 120.200 0.021 0.000 2.372 262 E HA 0.673 4.989 4.350 -0.056 0.000 0.279 262 E C -0.236 176.343 176.600 -0.035 0.000 0.946 262 E CA -1.075 55.310 56.400 -0.024 0.000 0.769 262 E CB 2.148 31.812 29.700 -0.061 0.000 1.230 262 E HN 1.496 nan 8.360 nan 0.000 0.442 263 I N -1.477 119.051 120.570 -0.070 0.000 2.797 263 I HA 0.572 4.708 4.170 -0.056 0.000 0.307 263 I C -0.623 175.382 176.117 -0.186 0.000 1.033 263 I CA -1.074 60.200 61.300 -0.042 0.000 1.071 263 I CB 1.991 40.011 38.000 0.033 0.000 1.255 263 I HN 0.503 nan 8.210 nan 0.000 0.445 264 H N 5.060 124.157 119.070 0.046 0.000 2.481 264 H HA 0.571 5.093 4.556 -0.057 0.000 0.333 264 H C -0.614 174.733 175.328 0.032 0.000 1.066 264 H CA -0.465 55.601 56.048 0.031 0.000 1.209 264 H CB 2.398 32.168 29.762 0.013 0.000 1.445 264 H HN 0.666 nan 8.280 nan 0.000 0.488 265 I N -0.271 120.364 120.570 0.108 0.000 2.693 265 I HA 0.556 4.692 4.170 -0.056 0.000 0.303 265 I C -0.991 175.158 176.117 0.053 0.000 1.025 265 I CA -0.957 60.399 61.300 0.094 0.000 1.086 265 I CB 2.147 40.226 38.000 0.132 0.000 1.268 265 I HN 0.286 nan 8.210 nan 0.000 0.440 266 K N 4.680 125.119 120.400 0.065 0.000 2.613 266 K HA 0.491 4.777 4.320 -0.056 0.000 0.248 266 K C -1.405 175.244 176.600 0.083 0.000 0.959 266 K CA -0.672 55.643 56.287 0.048 0.000 0.855 266 K CB 2.070 34.584 32.500 0.023 0.000 1.143 266 K HN 0.547 nan 8.250 nan 0.000 0.437 267 E N 1.318 121.609 120.200 0.152 0.000 2.293 267 E HA 0.470 4.786 4.350 -0.056 0.000 0.270 267 E C -0.945 175.722 176.600 0.112 0.000 0.879 267 E CA -0.619 55.874 56.400 0.155 0.000 0.756 267 E CB 2.531 32.390 29.700 0.265 0.000 1.208 267 E HN 0.443 nan 8.360 nan 0.000 0.428 268 S N -0.277 115.300 115.700 -0.204 0.000 2.667 268 S HA 0.975 5.411 4.470 -0.056 0.000 0.292 268 S C -0.259 173.611 174.600 -1.218 0.000 1.126 268 S CA -0.531 57.236 58.200 -0.723 0.000 0.881 268 S CB 2.315 65.269 63.200 -0.409 0.000 1.132 268 S HN 0.676 nan 8.310 nan 0.000 0.492 269 G N 0.351 108.029 108.800 -1.870 0.000 2.489 269 G HA2 0.619 4.545 3.960 -0.056 0.000 0.305 269 G HA3 0.619 4.545 3.960 -0.056 0.000 0.305 269 G C -2.177 172.089 174.900 -1.056 0.000 1.311 269 G CA -0.634 43.710 45.100 -1.261 0.000 0.813 269 G HN 0.621 nan 8.290 nan 0.000 0.480 270 K N 0.209 120.411 120.400 -0.331 0.000 2.553 270 K HA 0.466 4.752 4.320 -0.056 0.000 0.250 270 K C 0.145 176.845 176.600 0.167 0.000 0.953 270 K CA -0.795 55.452 56.287 -0.067 0.000 0.800 270 K CB 2.287 34.737 32.500 -0.084 0.000 1.243 270 K HN 0.666 nan 8.250 nan 0.000 0.435 271 R N 0.000 120.652 120.500 0.253 0.000 2.786 271 R HA 0.000 4.306 4.340 -0.056 0.000 0.208 271 R CA 0.000 56.223 56.100 0.205 0.000 0.921 271 R CB 0.000 30.411 30.300 0.185 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535