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 2xtr_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 VGTFAVSTKF 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 0.000 176.594 176.600 -0.011 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 2 E CB 0.000 29.704 29.700 0.006 0.000 0.812 3 T N -0.296 114.262 114.554 0.007 0.000 2.930 3 T HA 0.793 5.142 4.350 -0.002 0.000 0.290 3 T C -0.348 174.380 174.700 0.047 0.000 1.052 3 T CA -0.838 61.262 62.100 -0.000 0.000 1.017 3 T CB 0.718 69.600 68.868 0.023 0.000 1.137 3 T HN 0.317 nan 8.240 nan 0.000 0.511 4 L N 1.281 122.552 121.223 0.079 0.000 2.322 4 L HA 0.490 4.829 4.340 -0.002 0.000 0.279 4 L C 0.403 177.447 176.870 0.291 0.000 1.036 4 L CA -0.779 54.174 54.840 0.189 0.000 0.807 4 L CB 1.837 44.052 42.059 0.261 0.000 1.226 4 L HN 0.785 nan 8.230 nan 0.000 0.433 5 T N 2.321 117.005 114.554 0.216 0.000 2.743 5 T HA 0.327 4.676 4.350 -0.002 0.000 0.293 5 T C -0.104 174.720 174.700 0.208 0.000 0.945 5 T CA -0.403 61.812 62.100 0.190 0.000 1.030 5 T CB 0.965 69.907 68.868 0.123 0.000 0.912 5 T HN 0.178 nan 8.240 nan 0.000 0.483 6 V N 5.070 125.106 119.914 0.203 0.000 2.432 6 V HA 0.177 4.296 4.120 -0.002 0.000 0.275 6 V C 0.742 177.067 176.094 0.386 0.000 1.043 6 V CA -0.939 61.492 62.300 0.220 0.000 0.925 6 V CB 0.600 32.491 31.823 0.113 0.000 0.985 6 V HN 0.802 nan 8.190 nan 0.000 0.466 7 H N 3.582 122.741 119.070 0.149 0.000 2.815 7 H HA 0.319 4.875 4.556 -0.001 0.000 0.350 7 H C 0.396 175.545 175.328 -0.299 0.000 1.080 7 H CA 0.326 56.371 56.048 -0.005 0.000 1.433 7 H CB 1.406 31.134 29.762 -0.056 0.000 1.432 7 H HN 0.842 nan 8.280 nan 0.000 0.592 8 A N 6.633 129.002 122.820 -0.752 0.000 2.511 8 A HA 0.196 4.515 4.320 -0.002 0.000 0.242 8 A C -2.160 175.061 177.584 -0.605 0.000 1.069 8 A CA -1.113 50.070 52.037 -1.423 0.000 0.763 8 A CB -0.348 18.026 19.000 -1.043 0.000 1.001 8 A HN 0.540 nan 8.150 nan 0.000 0.498 9 P HA 0.165 nan 4.420 nan 0.000 0.265 9 P C -0.287 176.949 177.300 -0.107 0.000 1.193 9 P CA 0.529 63.499 63.100 -0.217 0.000 0.765 9 P CB 0.707 32.423 31.700 0.027 0.000 0.823 10 S N 2.207 117.860 115.700 -0.078 0.000 2.547 10 S HA 0.495 4.964 4.470 -0.002 0.000 0.270 10 S C -2.632 171.919 174.600 -0.082 0.000 1.150 10 S CA -1.431 56.720 58.200 -0.081 0.000 0.850 10 S CB 1.684 64.855 63.200 -0.047 0.000 1.118 10 S HN 0.025 nan 8.310 nan 0.000 0.461 11 P HA -0.057 nan 4.420 nan 0.000 0.220 11 P C 1.536 178.792 177.300 -0.072 0.000 1.148 11 P CA 1.583 64.641 63.100 -0.071 0.000 0.803 11 P CB -0.053 31.605 31.700 -0.070 0.000 0.782 12 S N -1.976 113.674 115.700 -0.083 0.000 2.489 12 S HA -0.050 4.419 4.470 -0.002 0.000 0.228 12 S C 1.645 176.173 174.600 -0.121 0.000 0.995 12 S CA 1.432 59.579 58.200 -0.089 0.000 0.934 12 S CB -1.475 61.676 63.200 -0.082 0.000 0.771 12 S HN 0.261 nan 8.310 nan 0.000 0.522 13 T N -1.744 112.715 114.554 -0.158 0.000 2.969 13 T HA 0.260 4.609 4.350 -0.002 0.000 0.250 13 T C 0.384 175.004 174.700 -0.132 0.000 1.021 13 T CA -0.515 61.463 62.100 -0.204 0.000 1.003 13 T CB -0.541 68.088 68.868 -0.398 0.000 1.040 13 T HN 0.166 nan 8.240 nan 0.000 0.492 14 N N 2.535 121.181 118.700 -0.091 0.000 2.356 14 N HA 0.175 4.913 4.740 -0.002 0.000 0.252 14 N C 0.068 175.555 175.510 -0.038 0.000 1.241 14 N CA 0.037 53.060 53.050 -0.045 0.000 0.861 14 N CB 0.231 38.711 38.487 -0.011 0.000 1.075 14 N HN 0.443 nan 8.380 nan 0.000 0.461 15 L N 3.290 124.494 121.223 -0.033 0.000 2.483 15 L HA 0.055 4.394 4.340 -0.002 0.000 0.275 15 L C -0.875 176.001 176.870 0.010 0.000 1.220 15 L CA -1.187 53.635 54.840 -0.030 0.000 0.833 15 L CB -0.031 41.989 42.059 -0.065 0.000 1.102 15 L HN 0.373 nan 8.230 nan 0.000 0.490 16 P HA -0.085 nan 4.420 nan 0.000 0.226 16 P C -0.043 177.301 177.300 0.073 0.000 1.146 16 P CA 0.912 64.027 63.100 0.025 0.000 0.773 16 P CB 0.304 32.009 31.700 0.009 0.000 0.772 17 S N -2.856 112.892 115.700 0.080 0.000 2.537 17 S HA 0.282 4.750 4.470 -0.002 0.000 0.271 17 S C -1.435 173.168 174.600 0.005 0.000 1.148 17 S CA -0.855 57.416 58.200 0.118 0.000 0.868 17 S CB 0.274 63.494 63.200 0.033 0.000 1.115 17 S HN -0.059 nan 8.310 nan 0.000 0.461 18 Y N 3.207 123.287 120.300 -0.367 0.000 2.904 18 Y HA 0.284 4.832 4.550 -0.002 0.000 0.336 18 Y C 1.535 177.072 175.900 -0.606 0.000 1.263 18 Y CA 2.106 59.757 58.100 -0.749 0.000 1.547 18 Y CB 0.205 37.980 38.460 -1.141 0.000 1.272 18 Y HN 1.275 nan 8.280 nan 0.000 0.596 19 G N 4.515 112.741 108.800 -0.956 0.000 2.187 19 G HA2 -0.448 3.511 3.960 -0.002 0.000 0.261 19 G HA3 -0.448 3.511 3.960 -0.002 0.000 0.261 19 G C 0.628 175.043 174.900 -0.807 0.000 1.000 19 G CA 0.663 44.864 45.100 -1.498 0.000 0.718 19 G HN 1.230 nan 8.290 nan 0.000 0.519 20 N N -1.682 116.755 118.700 -0.438 0.000 2.708 20 N HA -0.115 4.624 4.740 -0.002 0.000 0.251 20 N C 1.816 177.234 175.510 -0.153 0.000 1.123 20 N CA 2.759 55.674 53.050 -0.225 0.000 0.739 20 N CB -1.216 37.174 38.487 -0.163 0.000 1.113 20 N HN 2.263 nan 8.380 nan 0.000 0.561 21 G N -2.305 106.390 108.800 -0.175 0.000 2.168 21 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.263 21 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.263 21 G C 1.027 175.907 174.900 -0.033 0.000 0.977 21 G CA 1.302 46.355 45.100 -0.077 0.000 0.659 21 G HN 1.266 nan 8.290 nan 0.000 0.533 22 A N -0.838 121.951 122.820 -0.051 0.000 2.030 22 A HA 0.662 4.981 4.320 -0.002 0.000 0.215 22 A C 0.783 178.522 177.584 0.258 0.000 1.164 22 A CA 1.558 53.668 52.037 0.122 0.000 0.697 22 A CB -0.031 19.109 19.000 0.234 0.000 0.827 22 A HN 1.533 nan 8.150 nan 0.000 0.457 23 F N -2.186 117.839 119.950 0.125 0.000 2.643 23 F HA 0.757 5.283 4.527 -0.003 0.000 0.314 23 F C -0.307 175.631 175.800 0.228 0.000 1.096 23 F CA -0.679 57.416 58.000 0.158 0.000 0.953 23 F CB 1.138 40.240 39.000 0.170 0.000 1.345 23 F HN 0.011 nan 8.300 nan 0.000 0.468 24 S N 1.040 116.988 115.700 0.414 0.000 2.685 24 S HA 0.729 5.197 4.470 -0.002 0.000 0.282 24 S C -1.759 172.955 174.600 0.190 0.000 1.159 24 S CA -0.891 57.440 58.200 0.219 0.000 0.833 24 S CB 1.713 64.959 63.200 0.077 0.000 1.151 24 S HN 1.084 nan 8.310 nan 0.000 0.485 25 L N 2.122 123.219 121.223 -0.210 0.000 2.295 25 L HA 0.754 5.092 4.340 -0.002 0.000 0.288 25 L C -0.201 176.766 176.870 0.161 0.000 1.079 25 L CA 0.724 55.535 54.840 -0.048 0.000 0.830 25 L CB 0.385 42.259 42.059 -0.308 0.000 1.200 25 L HN 0.870 nan 8.230 nan 0.000 0.438 26 S N 3.233 119.005 115.700 0.121 0.000 2.607 26 S HA 0.875 5.344 4.470 -0.002 0.000 0.273 26 S C -0.550 173.697 174.600 -0.588 0.000 1.148 26 S CA -0.279 57.948 58.200 0.045 0.000 0.833 26 S CB 1.391 64.628 63.200 0.062 0.000 1.130 26 S HN 0.972 nan 8.310 nan 0.000 0.470 27 A N 3.024 125.415 122.820 -0.716 0.000 2.507 27 A HA 0.498 4.817 4.320 -0.002 0.000 0.235 27 A C -2.328 174.910 177.584 -0.577 0.000 1.070 27 A CA -0.598 50.764 52.037 -1.125 0.000 0.768 27 A CB -0.706 18.034 19.000 -0.432 0.000 1.011 27 A HN 0.590 nan 8.150 nan 0.000 0.502 28 P HA 0.127 nan 4.420 nan 0.000 0.275 28 P C -0.499 176.754 177.300 -0.079 0.000 1.227 28 P CA 0.061 63.053 63.100 -0.179 0.000 0.781 28 P CB 0.318 31.953 31.700 -0.108 0.000 0.906 29 H N 2.264 121.288 119.070 -0.077 0.000 3.070 29 H HA 0.172 4.726 4.556 -0.002 0.000 0.313 29 H C -0.875 174.435 175.328 -0.030 0.000 0.997 29 H CA 0.109 56.133 56.048 -0.041 0.000 1.438 29 H CB 0.020 29.769 29.762 -0.021 0.000 1.455 29 H HN 0.017 nan 8.280 nan 0.000 0.575 30 V N 8.912 128.504 119.914 -0.536 0.000 2.293 30 V HA 0.240 4.358 4.120 -0.002 0.000 0.275 30 V C -2.008 173.736 176.094 -0.583 0.000 1.021 30 V CA -1.823 60.199 62.300 -0.464 0.000 0.815 30 V CB 0.787 32.489 31.823 -0.201 0.000 1.025 30 V HN 0.876 nan 8.190 nan 0.000 0.448 31 P HA 0.244 nan 4.420 nan 0.000 0.263 31 P C 1.006 178.242 177.300 -0.106 0.000 1.195 31 P CA 1.095 64.049 63.100 -0.243 0.000 0.762 31 P CB 0.607 32.302 31.700 -0.007 0.000 0.799 32 G N 2.498 111.275 108.800 -0.039 0.000 2.194 32 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.236 32 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.236 32 G C 0.885 175.771 174.900 -0.024 0.000 0.987 32 G CA 0.203 45.292 45.100 -0.018 0.000 0.635 32 G HN 0.728 nan 8.290 nan 0.000 0.520 33 A N 0.092 122.886 122.820 -0.044 0.000 2.238 33 A HA 0.641 4.960 4.320 -0.002 0.000 0.210 33 A C 2.229 179.807 177.584 -0.009 0.000 1.179 33 A CA 1.782 53.799 52.037 -0.032 0.000 0.827 33 A CB -0.348 18.621 19.000 -0.052 0.000 0.856 33 A HN 2.591 nan 8.150 nan 0.000 0.488 34 G N -0.336 108.468 108.800 0.007 0.000 2.681 34 G HA2 -0.065 3.893 3.960 -0.002 0.000 0.220 34 G HA3 -0.065 3.893 3.960 -0.002 0.000 0.220 34 G C -2.514 172.404 174.900 0.030 0.000 1.353 34 G CA -0.496 44.616 45.100 0.021 0.000 0.872 34 G HN 0.348 nan 8.290 nan 0.000 0.557 35 P HA 0.352 nan 4.420 nan 0.000 0.263 35 P C 0.170 177.487 177.300 0.029 0.000 1.175 35 P CA -0.400 62.720 63.100 0.033 0.000 0.761 35 P CB 0.388 32.103 31.700 0.024 0.000 0.794 36 L N 4.732 125.977 121.223 0.038 0.000 2.500 36 L HA 0.129 4.467 4.340 -0.002 0.000 0.272 36 L C -0.593 176.294 176.870 0.029 0.000 1.149 36 L CA 0.614 55.474 54.840 0.032 0.000 0.897 36 L CB -0.816 41.269 42.059 0.042 0.000 1.178 36 L HN 0.225 nan 8.230 nan 0.000 0.473 37 L N 5.097 126.333 121.223 0.022 0.000 2.313 37 L HA 0.378 4.716 4.340 -0.002 0.000 0.268 37 L C 1.096 177.973 176.870 0.011 0.000 1.010 37 L CA -0.776 54.071 54.840 0.012 0.000 0.814 37 L CB 1.581 43.640 42.059 -0.001 0.000 1.304 37 L HN 0.371 nan 8.230 nan 0.000 0.441 38 V N 1.080 120.984 119.914 -0.018 0.000 2.515 38 V HA -0.248 3.871 4.120 -0.002 0.000 0.250 38 V C 2.166 178.216 176.094 -0.074 0.000 1.058 38 V CA 1.943 64.208 62.300 -0.057 0.000 1.064 38 V CB -0.035 31.728 31.823 -0.100 0.000 0.675 38 V HN 0.999 nan 8.190 nan 0.000 0.461 39 Q N -0.061 119.701 119.800 -0.064 0.000 2.135 39 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 39 Q C 1.945 177.989 176.000 0.074 0.000 0.981 39 Q CA 2.666 58.446 55.803 -0.038 0.000 0.856 39 Q CB -0.592 28.114 28.738 -0.054 0.000 0.902 39 Q HN 0.518 nan 8.270 nan 0.000 0.425 40 V N -0.656 119.300 119.914 0.070 0.000 2.358 40 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 40 V C 2.255 178.464 176.094 0.192 0.000 1.047 40 V CA 1.524 63.890 62.300 0.110 0.000 1.035 40 V CB -0.492 31.368 31.823 0.062 0.000 0.658 40 V HN 0.271 nan 8.190 nan 0.000 0.452 41 V N -0.821 119.207 119.914 0.189 0.000 2.407 41 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 41 V C 2.184 178.575 176.094 0.495 0.000 1.055 41 V CA 2.395 64.912 62.300 0.361 0.000 1.049 41 V CB -0.871 31.153 31.823 0.335 0.000 0.662 41 V HN 0.663 nan 8.190 nan 0.000 0.455 42 Y N 1.172 121.498 120.300 0.043 0.000 2.200 42 Y HA -0.198 4.351 4.550 -0.002 0.000 0.290 42 Y C 2.736 178.735 175.900 0.166 0.000 1.137 42 Y CA 1.861 59.923 58.100 -0.064 0.000 1.163 42 Y CB -0.142 38.155 38.460 -0.271 0.000 0.988 42 Y HN 0.187 nan 8.280 nan 0.000 0.518 43 S N 0.192 116.087 115.700 0.324 0.000 2.402 43 S HA -0.163 4.306 4.470 -0.002 0.000 0.229 43 S C 1.703 176.430 174.600 0.211 0.000 1.021 43 S CA 1.155 59.486 58.200 0.218 0.000 0.974 43 S CB -0.733 62.592 63.200 0.209 0.000 0.800 43 S HN 0.595 nan 8.310 nan 0.000 0.484 44 F N 1.638 121.668 119.950 0.133 0.000 2.102 44 F HA -0.060 4.466 4.527 -0.002 0.000 0.298 44 F C 1.657 177.466 175.800 0.016 0.000 1.105 44 F CA 1.111 59.154 58.000 0.072 0.000 1.239 44 F CB -0.588 38.465 39.000 0.089 0.000 0.991 44 F HN 0.150 nan 8.300 nan 0.000 0.474 45 F N 0.349 120.264 119.950 -0.059 0.000 2.216 45 F HA -0.192 4.333 4.527 -0.003 0.000 0.300 45 F C 2.445 178.097 175.800 -0.246 0.000 1.085 45 F CA 1.522 59.387 58.000 -0.225 0.000 1.326 45 F CB -0.551 38.441 39.000 -0.013 0.000 1.027 45 F HN 0.040 nan 8.300 nan 0.000 0.497 46 Q N 0.574 120.346 119.800 -0.046 0.000 2.472 46 Q HA -0.020 4.319 4.340 -0.002 0.000 0.208 46 Q C 0.642 176.592 176.000 -0.082 0.000 0.958 46 Q CA 0.238 56.000 55.803 -0.067 0.000 0.932 46 Q CB -0.079 28.623 28.738 -0.060 0.000 1.007 46 Q HN 0.323 nan 8.270 nan 0.000 0.508 47 S N -2.057 113.547 115.700 -0.161 0.000 2.681 47 S HA 0.482 4.951 4.470 -0.002 0.000 0.299 47 S C -2.135 172.346 174.600 -0.199 0.000 1.113 47 S CA -1.486 56.632 58.200 -0.137 0.000 1.013 47 S CB 1.566 64.705 63.200 -0.103 0.000 1.076 47 S HN -0.123 nan 8.310 nan 0.000 0.534 48 P HA -0.003 nan 4.420 nan 0.000 0.222 48 P C 0.932 178.136 177.300 -0.160 0.000 1.147 48 P CA 0.790 63.827 63.100 -0.105 0.000 0.790 48 P CB -0.087 31.584 31.700 -0.047 0.000 0.780 49 N N -0.269 118.312 118.700 -0.199 0.000 2.364 49 N HA -0.144 4.595 4.740 -0.002 0.000 0.183 49 N C 1.539 176.834 175.510 -0.358 0.000 1.022 49 N CA 1.448 54.399 53.050 -0.165 0.000 0.883 49 N CB -0.354 38.141 38.487 0.014 0.000 0.965 49 N HN 0.296 nan 8.380 nan 0.000 0.438 50 M N -0.383 118.723 119.600 -0.822 0.000 2.175 50 M HA -0.003 4.475 4.480 -0.002 0.000 0.264 50 M C 2.457 178.609 176.300 -0.246 0.000 1.063 50 M CA 1.319 56.062 55.300 -0.929 0.000 1.119 50 M CB -1.071 30.785 32.600 -1.240 0.000 1.377 50 M HN 0.051 nan 8.290 nan 0.000 0.415 51 C N 0.226 119.443 119.300 -0.140 0.000 2.476 51 C HA 0.019 4.478 4.460 -0.002 0.000 0.278 51 C C 2.643 177.590 174.990 -0.071 0.000 1.274 51 C CA 0.853 59.854 59.018 -0.028 0.000 1.713 51 C CB -1.263 26.471 27.740 -0.009 0.000 2.039 51 C HN 0.755 nan 8.230 nan 0.000 0.484 52 L N 1.331 122.521 121.223 -0.056 0.000 2.093 52 L HA -0.078 4.261 4.340 -0.002 0.000 0.208 52 L C 2.539 179.417 176.870 0.013 0.000 1.085 52 L CA 2.341 57.165 54.840 -0.028 0.000 0.755 52 L CB -1.039 41.010 42.059 -0.017 0.000 0.904 52 L HN 0.433 nan 8.230 nan 0.000 0.435 53 Q N -0.018 119.817 119.800 0.059 0.000 2.084 53 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 53 Q C 2.155 178.231 176.000 0.126 0.000 0.978 53 Q CA 2.268 58.152 55.803 0.135 0.000 0.844 53 Q CB -0.515 28.406 28.738 0.305 0.000 0.898 53 Q HN 0.576 nan 8.270 nan 0.000 0.426 54 A N 0.029 122.924 122.820 0.125 0.000 1.930 54 A HA -0.077 4.241 4.320 -0.002 0.000 0.217 54 A C 2.166 179.770 177.584 0.033 0.000 1.175 54 A CA 1.253 53.395 52.037 0.176 0.000 0.627 54 A CB -0.715 18.379 19.000 0.157 0.000 0.815 54 A HN 0.443 nan 8.150 nan 0.000 0.443 55 L N -0.607 120.583 121.223 -0.056 0.000 1.989 55 L HA -0.194 4.145 4.340 -0.002 0.000 0.211 55 L C 2.843 179.708 176.870 -0.009 0.000 1.071 55 L CA 1.903 56.708 54.840 -0.058 0.000 0.749 55 L CB -1.106 40.907 42.059 -0.077 0.000 0.890 55 L HN 0.360 nan 8.230 nan 0.000 0.431 56 T N -0.808 113.749 114.554 0.004 0.000 2.665 56 T HA -0.291 4.057 4.350 -0.002 0.000 0.268 56 T C 1.858 176.555 174.700 -0.004 0.000 1.035 56 T CA 1.614 63.718 62.100 0.007 0.000 1.151 56 T CB -0.318 68.559 68.868 0.015 0.000 0.862 56 T HN 0.401 nan 8.240 nan 0.000 0.438 57 Q N 0.464 120.264 119.800 0.001 0.000 2.096 57 Q HA -0.032 4.307 4.340 -0.002 0.000 0.204 57 Q C 2.460 178.431 176.000 -0.047 0.000 0.982 57 Q CA 1.172 56.920 55.803 -0.092 0.000 0.850 57 Q CB -0.494 28.204 28.738 -0.067 0.000 0.901 57 Q HN 0.475 nan 8.270 nan 0.000 0.422 58 L N 0.644 121.885 121.223 0.030 0.000 2.042 58 L HA -0.229 4.109 4.340 -0.002 0.000 0.210 58 L C 2.303 179.242 176.870 0.114 0.000 1.076 58 L CA 1.369 56.249 54.840 0.067 0.000 0.749 58 L CB -0.510 41.562 42.059 0.022 0.000 0.893 58 L HN 0.319 nan 8.230 nan 0.000 0.432 59 E N 0.011 120.253 120.200 0.070 0.000 2.051 59 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 59 E C 1.789 178.422 176.600 0.055 0.000 0.991 59 E CA 1.332 57.774 56.400 0.071 0.000 0.799 59 E CB -0.098 29.623 29.700 0.035 0.000 0.748 59 E HN 0.466 nan 8.360 nan 0.000 0.449 60 D N 0.293 120.702 120.400 0.016 0.000 2.106 60 D HA -0.211 4.427 4.640 -0.002 0.000 0.191 60 D C 1.738 178.037 176.300 -0.001 0.000 0.997 60 D CA 1.157 55.143 54.000 -0.022 0.000 0.834 60 D CB -0.564 40.193 40.800 -0.071 0.000 0.956 60 D HN 0.201 nan 8.370 nan 0.000 0.448 61 Y N 0.794 121.069 120.300 -0.042 0.000 2.165 61 Y HA -0.162 4.387 4.550 -0.002 0.000 0.286 61 Y C 2.322 178.315 175.900 0.154 0.000 1.155 61 Y CA 1.267 59.418 58.100 0.085 0.000 1.164 61 Y CB -0.183 38.331 38.460 0.090 0.000 0.978 61 Y HN -0.055 nan 8.280 nan 0.000 0.513 62 I N -0.145 120.590 120.570 0.274 0.000 2.315 62 I HA -0.292 3.877 4.170 -0.002 0.000 0.248 62 I C 2.478 178.654 176.117 0.099 0.000 1.117 62 I CA 1.458 62.903 61.300 0.243 0.000 1.404 62 I CB -0.343 37.815 38.000 0.263 0.000 1.071 62 I HN 0.135 nan 8.210 nan 0.000 0.419 63 K N 1.411 121.830 120.400 0.031 0.000 2.002 63 K HA -0.237 4.082 4.320 -0.002 0.000 0.209 63 K C 2.267 178.796 176.600 -0.117 0.000 1.048 63 K CA 1.554 57.821 56.287 -0.034 0.000 0.930 63 K CB -0.055 32.421 32.500 -0.040 0.000 0.714 63 K HN 0.044 nan 8.250 nan 0.000 0.438 64 K N -0.756 119.506 120.400 -0.230 0.000 2.147 64 K HA -0.171 4.148 4.320 -0.002 0.000 0.205 64 K C 1.023 177.297 176.600 -0.543 0.000 1.049 64 K CA 1.819 57.837 56.287 -0.449 0.000 0.936 64 K CB 0.049 32.146 32.500 -0.673 0.000 0.722 64 K HN 0.383 nan 8.250 nan 0.000 0.446 65 H N -2.207 116.727 119.070 -0.226 0.000 3.241 65 H HA 0.270 4.825 4.556 -0.002 0.000 0.260 65 H C -0.230 175.077 175.328 -0.034 0.000 1.084 65 H CA 0.144 56.086 56.048 -0.177 0.000 1.203 65 H CB 1.717 31.272 29.762 -0.345 0.000 1.524 65 H HN 0.335 nan 8.280 nan 0.000 0.521 66 G N 0.553 109.411 108.800 0.097 0.000 3.067 66 G HA2 0.010 3.969 3.960 -0.002 0.000 0.686 66 G HA3 0.010 3.969 3.960 -0.002 0.000 0.686 66 G C 0.695 175.695 174.900 0.166 0.000 1.119 66 G CA -0.312 44.849 45.100 0.101 0.000 0.790 66 G HN 0.373 nan 8.290 nan 0.000 0.605 67 A N 1.276 124.186 122.820 0.149 0.000 2.019 67 A HA 0.230 4.548 4.320 -0.002 0.000 0.219 67 A C 2.507 180.262 177.584 0.284 0.000 1.164 67 A CA 2.823 55.004 52.037 0.241 0.000 0.644 67 A CB -0.304 18.743 19.000 0.078 0.000 0.805 67 A HN 2.331 nan 8.150 nan 0.000 0.449 68 S N -0.785 115.024 115.700 0.181 0.000 2.540 68 S HA 0.080 4.549 4.470 -0.002 0.000 0.218 68 S C 0.480 175.165 174.600 0.140 0.000 0.977 68 S CA -0.032 58.266 58.200 0.163 0.000 0.918 68 S CB -0.560 62.705 63.200 0.109 0.000 0.806 68 S HN 0.448 nan 8.310 nan 0.000 0.496 69 N N 3.605 122.394 118.700 0.148 0.000 2.411 69 N HA 0.146 4.885 4.740 -0.002 0.000 0.261 69 N C -1.869 173.717 175.510 0.128 0.000 1.248 69 N CA -1.473 51.657 53.050 0.135 0.000 0.885 69 N CB 0.880 39.465 38.487 0.164 0.000 1.062 69 N HN -0.001 nan 8.380 nan 0.000 0.471 70 P HA -0.154 nan 4.420 nan 0.000 0.216 70 P C 1.364 178.699 177.300 0.058 0.000 1.150 70 P CA 0.708 63.851 63.100 0.070 0.000 0.837 70 P CB 0.174 31.904 31.700 0.049 0.000 0.786 71 L N -1.274 119.988 121.223 0.065 0.000 2.217 71 L HA -0.045 4.293 4.340 -0.002 0.000 0.211 71 L C 1.870 178.766 176.870 0.044 0.000 1.107 71 L CA 2.029 56.892 54.840 0.038 0.000 0.783 71 L CB -1.529 40.550 42.059 0.033 0.000 0.919 71 L HN -0.087 nan 8.230 nan 0.000 0.442 72 T N -0.077 114.579 114.554 0.170 0.000 2.708 72 T HA -0.150 4.199 4.350 -0.002 0.000 0.266 72 T C 1.934 176.670 174.700 0.059 0.000 1.037 72 T CA 1.859 64.090 62.100 0.219 0.000 1.146 72 T CB -0.317 68.774 68.868 0.372 0.000 0.865 72 T HN 0.312 nan 8.240 nan 0.000 0.435 73 L N 0.679 121.944 121.223 0.069 0.000 2.083 73 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 73 L C 2.842 179.703 176.870 -0.015 0.000 1.083 73 L CA 1.423 56.275 54.840 0.020 0.000 0.752 73 L CB -0.552 41.553 42.059 0.077 0.000 0.899 73 L HN 0.328 nan 8.230 nan 0.000 0.433 74 Q N -0.318 119.467 119.800 -0.026 0.000 2.187 74 Q HA -0.097 4.241 4.340 -0.002 0.000 0.199 74 Q C 2.353 178.289 176.000 -0.106 0.000 0.957 74 Q CA 1.012 56.781 55.803 -0.057 0.000 0.857 74 Q CB 0.062 28.763 28.738 -0.062 0.000 0.929 74 Q HN 0.528 nan 8.270 nan 0.000 0.453 75 I N 0.445 120.911 120.570 -0.173 0.000 2.226 75 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 75 I C 2.047 178.043 176.117 -0.201 0.000 1.100 75 I CA 1.197 62.332 61.300 -0.275 0.000 1.374 75 I CB -0.155 37.560 38.000 -0.475 0.000 1.057 75 I HN 0.212 nan 8.210 nan 0.000 0.413 76 I N -0.386 120.100 120.570 -0.140 0.000 2.163 76 I HA -0.305 3.864 4.170 -0.002 0.000 0.240 76 I C 2.783 178.905 176.117 0.009 0.000 1.081 76 I CA 1.334 62.562 61.300 -0.120 0.000 1.353 76 I CB -0.379 37.471 38.000 -0.250 0.000 1.054 76 I HN 0.147 nan 8.210 nan 0.000 0.407 77 S N 0.095 115.834 115.700 0.065 0.000 2.359 77 S HA -0.231 4.237 4.470 -0.002 0.000 0.223 77 S C 2.097 176.744 174.600 0.078 0.000 1.039 77 S CA 2.469 60.755 58.200 0.144 0.000 1.042 77 S CB -0.394 62.831 63.200 0.041 0.000 0.915 77 S HN 0.459 nan 8.310 nan 0.000 0.439 78 T N 2.331 116.892 114.554 0.012 0.000 2.708 78 T HA -0.043 4.306 4.350 -0.002 0.000 0.266 78 T C 1.710 176.487 174.700 0.129 0.000 1.037 78 T CA 1.534 63.668 62.100 0.056 0.000 1.146 78 T CB -0.601 68.267 68.868 -0.001 0.000 0.865 78 T HN 0.404 nan 8.240 nan 0.000 0.435 79 N N 1.073 119.735 118.700 -0.064 0.000 2.188 79 N HA 0.092 4.831 4.740 -0.002 0.000 0.184 79 N C 1.827 177.481 175.510 0.241 0.000 1.018 79 N CA 0.678 53.667 53.050 -0.102 0.000 0.858 79 N CB -0.457 37.720 38.487 -0.517 0.000 0.989 79 N HN 0.374 nan 8.380 nan 0.000 0.426 80 I N 0.481 121.151 120.570 0.167 0.000 2.226 80 I HA -0.165 4.003 4.170 -0.002 0.000 0.245 80 I C 2.349 178.613 176.117 0.244 0.000 1.100 80 I CA 1.149 62.579 61.300 0.217 0.000 1.374 80 I CB -0.680 37.454 38.000 0.223 0.000 1.057 80 I HN 0.158 nan 8.210 nan 0.000 0.413 81 G N 0.118 109.026 108.800 0.181 0.000 2.503 81 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.221 81 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.221 81 G C 1.558 176.367 174.900 -0.152 0.000 1.131 81 G CA 0.902 45.979 45.100 -0.038 0.000 0.756 81 G HN 0.351 nan 8.290 nan 0.000 0.572 82 Y N -0.734 119.536 120.300 -0.051 0.000 2.224 82 Y HA -0.035 4.513 4.550 -0.002 0.000 0.289 82 Y C 2.516 178.262 175.900 -0.257 0.000 1.146 82 Y CA 1.082 59.062 58.100 -0.200 0.000 1.182 82 Y CB -0.193 38.222 38.460 -0.076 0.000 0.983 82 Y HN 0.215 nan 8.280 nan 0.000 0.524 83 F N -1.680 118.307 119.950 0.061 0.000 2.163 83 F HA -0.219 4.306 4.527 -0.003 0.000 0.297 83 F C 2.446 178.188 175.800 -0.096 0.000 1.094 83 F CA 0.909 58.943 58.000 0.057 0.000 1.290 83 F CB -0.689 38.368 39.000 0.095 0.000 1.017 83 F HN 0.045 nan 8.300 nan 0.000 0.483 84 C N -0.239 119.013 119.300 -0.081 0.000 2.413 84 C HA -0.212 4.247 4.460 -0.002 0.000 0.276 84 C C 2.598 177.403 174.990 -0.308 0.000 1.236 84 C CA 1.496 60.356 59.018 -0.262 0.000 1.735 84 C CB -1.385 26.013 27.740 -0.569 0.000 2.031 84 C HN 0.528 nan 8.230 nan 0.000 0.474 85 N N 0.994 119.397 118.700 -0.496 0.000 2.120 85 N HA -0.095 4.643 4.740 -0.002 0.000 0.188 85 N C 1.695 177.120 175.510 -0.141 0.000 1.024 85 N CA 1.853 54.778 53.050 -0.209 0.000 0.852 85 N CB -0.261 38.081 38.487 -0.241 0.000 1.003 85 N HN 0.447 nan 8.380 nan 0.000 0.424 86 A N -0.127 122.573 122.820 -0.200 0.000 1.877 86 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 86 A C 2.053 179.616 177.584 -0.036 0.000 1.186 86 A CA 2.013 53.971 52.037 -0.132 0.000 0.620 86 A CB -0.994 17.932 19.000 -0.123 0.000 0.822 86 A HN 0.495 nan 8.150 nan 0.000 0.443 87 D N -1.323 119.065 120.400 -0.020 0.000 2.178 87 D HA -0.133 4.505 4.640 -0.002 0.000 0.202 87 D C 2.141 178.460 176.300 0.031 0.000 0.974 87 D CA 1.141 55.154 54.000 0.022 0.000 0.841 87 D CB -0.044 40.780 40.800 0.039 0.000 0.953 87 D HN 0.437 nan 8.370 nan 0.000 0.478 88 R N 0.134 120.653 120.500 0.031 0.000 2.081 88 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 88 R C 1.679 178.003 176.300 0.040 0.000 1.131 88 R CA 1.924 58.050 56.100 0.043 0.000 0.960 88 R CB -0.195 30.150 30.300 0.075 0.000 0.856 88 R HN 0.276 nan 8.270 nan 0.000 0.436 89 N N 0.085 118.823 118.700 0.063 0.000 2.188 89 N HA -0.122 4.617 4.740 -0.002 0.000 0.184 89 N C 1.795 177.393 175.510 0.147 0.000 1.018 89 N CA 1.125 54.263 53.050 0.147 0.000 0.858 89 N CB -0.089 38.480 38.487 0.137 0.000 0.989 89 N HN 0.148 nan 8.380 nan 0.000 0.426 90 L N 0.465 121.740 121.223 0.087 0.000 2.042 90 L HA -0.177 4.161 4.340 -0.002 0.000 0.210 90 L C 2.142 179.045 176.870 0.054 0.000 1.076 90 L CA 0.958 55.846 54.840 0.080 0.000 0.749 90 L CB -0.475 41.622 42.059 0.063 0.000 0.893 90 L HN 0.096 nan 8.230 nan 0.000 0.432 91 V N -0.226 119.704 119.914 0.027 0.000 2.307 91 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 91 V C 2.325 178.389 176.094 -0.050 0.000 1.045 91 V CA 1.486 63.788 62.300 0.004 0.000 1.024 91 V CB -0.321 31.505 31.823 0.005 0.000 0.651 91 V HN 0.340 nan 8.190 nan 0.000 0.449 92 L N -0.690 120.459 121.223 -0.124 0.000 2.141 92 L HA -0.075 4.264 4.340 -0.002 0.000 0.209 92 L C 0.968 177.518 176.870 -0.532 0.000 1.094 92 L CA 1.125 55.760 54.840 -0.342 0.000 0.763 92 L CB -0.364 41.425 42.059 -0.449 0.000 0.908 92 L HN 0.475 nan 8.230 nan 0.000 0.437 93 H N -0.866 118.225 119.070 0.036 0.000 2.336 93 H HA 0.308 4.863 4.556 -0.002 0.000 0.230 93 H C -2.290 173.066 175.328 0.047 0.000 1.426 93 H CA -2.228 53.845 56.048 0.041 0.000 1.359 93 H CB 0.081 29.871 29.762 0.046 0.000 1.555 93 H HN 0.027 nan 8.280 nan 0.000 0.512 94 P HA 0.059 nan 4.420 nan 0.000 0.266 94 P C 1.283 178.643 177.300 0.101 0.000 1.195 94 P CA 1.219 64.370 63.100 0.085 0.000 0.768 94 P CB 0.968 32.704 31.700 0.059 0.000 0.838 95 G N 2.267 111.124 108.800 0.094 0.000 2.399 95 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.216 95 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.216 95 G C 0.324 175.287 174.900 0.106 0.000 1.096 95 G CA 0.129 45.285 45.100 0.094 0.000 0.650 95 G HN 0.741 nan 8.290 nan 0.000 0.512 96 I N 1.783 122.427 120.570 0.123 0.000 2.938 96 I HA 0.590 4.759 4.170 -0.002 0.000 0.285 96 I C 0.958 177.143 176.117 0.114 0.000 1.182 96 I CA 0.023 61.398 61.300 0.126 0.000 1.388 96 I CB 0.946 39.024 38.000 0.130 0.000 1.390 96 I HN 0.582 nan 8.210 nan 0.000 0.600 97 S N 3.728 119.504 115.700 0.127 0.000 2.585 97 S HA 0.188 4.656 4.470 -0.002 0.000 0.273 97 S C 0.990 175.623 174.600 0.054 0.000 1.339 97 S CA -0.611 57.627 58.200 0.064 0.000 1.028 97 S CB 1.635 64.849 63.200 0.023 0.000 0.906 97 S HN 0.578 nan 8.310 nan 0.000 0.528 98 V N 1.756 121.675 119.914 0.009 0.000 2.358 98 V HA -0.143 3.976 4.120 -0.002 0.000 0.246 98 V C 1.986 178.103 176.094 0.037 0.000 1.047 98 V CA 2.093 64.416 62.300 0.039 0.000 1.035 98 V CB -1.530 30.321 31.823 0.047 0.000 0.658 98 V HN 0.961 nan 8.190 nan 0.000 0.452 99 Y N 1.503 121.716 120.300 -0.146 0.000 2.128 99 Y HA -0.287 4.262 4.550 -0.002 0.000 0.284 99 Y C 2.444 178.316 175.900 -0.047 0.000 1.154 99 Y CA 2.215 60.191 58.100 -0.207 0.000 1.149 99 Y CB -0.197 38.106 38.460 -0.262 0.000 0.976 99 Y HN 0.322 nan 8.280 nan 0.000 0.505 100 D N -0.048 120.514 120.400 0.270 0.000 2.117 100 D HA -0.144 4.494 4.640 -0.002 0.000 0.198 100 D C 2.293 178.656 176.300 0.106 0.000 0.982 100 D CA 1.370 55.559 54.000 0.316 0.000 0.828 100 D CB -0.633 40.409 40.800 0.404 0.000 0.967 100 D HN 0.481 nan 8.370 nan 0.000 0.464 101 A N 0.106 122.967 122.820 0.068 0.000 1.972 101 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 101 A C 2.125 179.660 177.584 -0.082 0.000 1.169 101 A CA 1.180 53.233 52.037 0.027 0.000 0.635 101 A CB -0.871 18.159 19.000 0.051 0.000 0.810 101 A HN 0.353 nan 8.150 nan 0.000 0.446 102 Y N -1.043 119.056 120.300 -0.334 0.000 2.314 102 Y HA -0.081 4.468 4.550 -0.002 0.000 0.294 102 Y C 2.375 177.856 175.900 -0.699 0.000 1.119 102 Y CA 1.845 59.630 58.100 -0.524 0.000 1.179 102 Y CB 0.079 38.129 38.460 -0.683 0.000 1.025 102 Y HN 0.465 nan 8.280 nan 0.000 0.541 103 H N -2.246 116.471 119.070 -0.588 0.000 2.595 103 H HA 0.126 4.681 4.556 -0.002 0.000 0.265 103 H C 0.237 175.065 175.328 -0.832 0.000 0.953 103 H CA 0.742 56.254 56.048 -0.895 0.000 1.197 103 H CB 0.351 29.156 29.762 -1.596 0.000 1.438 103 H HN 0.347 nan 8.280 nan 0.000 0.531 104 F N 0.054 119.999 119.950 -0.009 0.000 2.781 104 F HA 0.413 4.939 4.527 -0.002 0.000 0.322 104 F C 1.179 176.955 175.800 -0.040 0.000 1.108 104 F CA -0.836 57.160 58.000 -0.008 0.000 1.179 104 F CB -0.015 39.001 39.000 0.026 0.000 1.072 104 F HN -0.104 nan 8.300 nan 0.000 0.545 105 A N 1.540 124.378 122.820 0.032 0.000 2.587 105 A HA 0.178 4.496 4.320 -0.002 0.000 0.233 105 A C 0.455 178.036 177.584 -0.004 0.000 1.049 105 A CA 0.267 52.303 52.037 -0.002 0.000 0.754 105 A CB 0.087 19.046 19.000 -0.070 0.000 0.977 105 A HN 0.325 nan 8.150 nan 0.000 0.509 106 K N 2.418 122.823 120.400 0.008 0.000 2.323 106 K HA 0.534 4.853 4.320 -0.002 0.000 0.259 106 K C -2.586 174.011 176.600 -0.005 0.000 0.947 106 K CA -1.674 54.610 56.287 -0.004 0.000 0.819 106 K CB 1.216 33.720 32.500 0.007 0.000 1.109 106 K HN 0.614 nan 8.250 nan 0.000 0.429 107 P HA 0.247 nan 4.420 nan 0.000 0.278 107 P C -1.173 176.081 177.300 -0.077 0.000 1.266 107 P CA -0.734 62.339 63.100 -0.045 0.000 0.807 107 P CB 0.759 32.426 31.700 -0.055 0.000 1.094 108 A N 1.983 124.750 122.820 -0.089 0.000 2.483 108 A HA 0.247 4.566 4.320 -0.002 0.000 0.238 108 A C -1.230 176.217 177.584 -0.230 0.000 1.070 108 A CA -0.723 51.227 52.037 -0.144 0.000 0.770 108 A CB -0.918 18.018 19.000 -0.106 0.000 1.008 108 A HN 0.437 nan 8.150 nan 0.000 0.497 109 P HA -0.175 nan 4.420 nan 0.000 0.218 109 P C 1.532 178.508 177.300 -0.541 0.000 1.148 109 P CA 1.948 64.626 63.100 -0.702 0.000 0.822 109 P CB -0.085 30.657 31.700 -1.597 0.000 0.784 110 S N -1.229 114.244 115.700 -0.378 0.000 2.515 110 S HA -0.094 4.375 4.470 -0.002 0.000 0.231 110 S C 1.616 176.174 174.600 -0.070 0.000 0.987 110 S CA 0.688 58.815 58.200 -0.121 0.000 0.936 110 S CB -0.705 62.483 63.200 -0.020 0.000 0.766 110 S HN 0.060 nan 8.310 nan 0.000 0.528 111 Q N 0.008 119.755 119.800 -0.090 0.000 2.247 111 Q HA 0.284 4.622 4.340 -0.002 0.000 0.204 111 Q C -0.566 175.393 176.000 -0.067 0.000 0.872 111 Q CA -0.285 55.476 55.803 -0.070 0.000 0.951 111 Q CB -0.352 28.340 28.738 -0.077 0.000 1.099 111 Q HN 0.765 nan 8.270 nan 0.000 0.501 112 Y N 2.070 122.286 120.300 -0.141 0.000 2.717 112 Y HA -0.035 4.514 4.550 -0.002 0.000 0.330 112 Y C -0.301 175.549 175.900 -0.084 0.000 1.217 112 Y CA 0.196 58.226 58.100 -0.116 0.000 1.506 112 Y CB 0.446 38.836 38.460 -0.117 0.000 1.268 112 Y HN -0.066 nan 8.280 nan 0.000 0.561 113 D N 5.191 125.075 120.400 -0.860 0.000 2.440 113 D HA 0.072 4.711 4.640 -0.002 0.000 0.252 113 D C 0.068 176.012 176.300 -0.592 0.000 1.180 113 D CA -0.461 53.245 54.000 -0.490 0.000 0.894 113 D CB 0.234 40.852 40.800 -0.303 0.000 1.111 113 D HN 0.591 nan 8.370 nan 0.000 0.544 114 Y N 4.382 124.446 120.300 -0.393 0.000 2.145 114 Y HA -0.155 4.392 4.550 -0.005 0.000 0.286 114 Y C 1.913 177.738 175.900 -0.124 0.000 1.145 114 Y CA 1.311 59.321 58.100 -0.150 0.000 1.148 114 Y CB 0.253 38.701 38.460 -0.020 0.000 0.981 114 Y HN 0.327 nan 8.280 nan 0.000 0.507 115 R N 0.053 120.601 120.500 0.079 0.000 2.103 115 R HA -0.167 4.172 4.340 -0.002 0.000 0.242 115 R C 2.429 178.669 176.300 -0.100 0.000 1.142 115 R CA 1.741 57.860 56.100 0.032 0.000 0.960 115 R CB -1.272 29.034 30.300 0.011 0.000 0.858 115 R HN 0.537 nan 8.270 nan 0.000 0.439 116 S N -1.257 114.348 115.700 -0.159 0.000 2.524 116 S HA 0.109 4.578 4.470 -0.002 0.000 0.216 116 S C 1.733 176.205 174.600 -0.214 0.000 0.987 116 S CA 0.115 58.216 58.200 -0.165 0.000 0.909 116 S CB 0.279 63.393 63.200 -0.144 0.000 0.781 116 S HN 0.182 nan 8.310 nan 0.000 0.521 117 M N 1.995 121.403 119.600 -0.320 0.000 2.304 117 M HA 0.241 4.720 4.480 -0.002 0.000 0.281 117 M C 0.215 176.372 176.300 -0.237 0.000 1.014 117 M CA -0.284 54.837 55.300 -0.298 0.000 1.054 117 M CB 0.236 32.553 32.600 -0.472 0.000 1.551 117 M HN 0.362 nan 8.290 nan 0.000 0.548 118 N N 2.160 120.618 118.700 -0.402 0.000 2.345 118 N HA 0.030 4.769 4.740 -0.002 0.000 0.243 118 N C -0.882 174.513 175.510 -0.190 0.000 1.246 118 N CA 0.756 53.556 53.050 -0.416 0.000 0.863 118 N CB 0.889 38.699 38.487 -1.129 0.000 1.096 118 N HN 0.234 nan 8.380 nan 0.000 0.446 119 M N 1.190 120.755 119.600 -0.057 0.000 2.578 119 M HA 0.211 4.689 4.480 -0.002 0.000 0.321 119 M C 0.939 177.180 176.300 -0.098 0.000 1.182 119 M CA -0.987 54.281 55.300 -0.052 0.000 0.965 119 M CB 1.898 34.499 32.600 0.002 0.000 1.694 119 M HN 0.400 nan 8.290 nan 0.000 0.461 120 K N 0.402 120.742 120.400 -0.100 0.000 2.228 120 K HA 0.004 4.322 4.320 -0.002 0.000 0.202 120 K C 0.451 177.014 176.600 -0.061 0.000 1.051 120 K CA 0.827 57.041 56.287 -0.122 0.000 0.960 120 K CB -0.060 32.392 32.500 -0.081 0.000 0.743 120 K HN 0.605 nan 8.250 nan 0.000 0.458 121 Q N 0.622 120.415 119.800 -0.013 0.000 2.257 121 Q HA 0.341 4.680 4.340 -0.002 0.000 0.255 121 Q C -0.802 175.231 176.000 0.055 0.000 0.920 121 Q CA -0.198 55.621 55.803 0.027 0.000 0.927 121 Q CB 0.916 29.667 28.738 0.022 0.000 1.229 121 Q HN -0.009 nan 8.270 nan 0.000 0.433 122 M N 1.643 121.289 119.600 0.077 0.000 2.478 122 M HA 0.223 4.702 4.480 -0.002 0.000 0.327 122 M C 1.127 177.463 176.300 0.060 0.000 1.187 122 M CA -0.505 54.838 55.300 0.071 0.000 1.022 122 M CB 1.811 34.440 32.600 0.048 0.000 1.629 122 M HN 0.849 nan 8.290 nan 0.000 0.461 123 S N 0.008 115.737 115.700 0.049 0.000 2.428 123 S HA 0.075 4.543 4.470 -0.002 0.000 0.230 123 S C 1.473 176.120 174.600 0.079 0.000 1.014 123 S CA 0.677 58.913 58.200 0.059 0.000 0.957 123 S CB -0.392 62.841 63.200 0.055 0.000 0.784 123 S HN 1.183 nan 8.310 nan 0.000 0.499 124 G N 1.395 110.242 108.800 0.078 0.000 2.184 124 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.264 124 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.264 124 G C 0.223 175.198 174.900 0.125 0.000 0.975 124 G CA 0.330 45.516 45.100 0.143 0.000 0.642 124 G HN 0.604 nan 8.290 nan 0.000 0.536 125 N N -0.120 118.631 118.700 0.085 0.000 2.374 125 N HA 0.361 5.100 4.740 -0.002 0.000 0.284 125 N C 2.302 177.857 175.510 0.075 0.000 1.280 125 N CA 0.541 53.637 53.050 0.077 0.000 0.963 125 N CB 0.920 39.444 38.487 0.063 0.000 1.141 125 N HN 0.607 nan 8.380 nan 0.000 0.565 126 V N -1.512 118.437 119.914 0.058 0.000 2.720 126 V HA -0.137 3.982 4.120 -0.002 0.000 0.256 126 V C 1.945 178.109 176.094 0.116 0.000 1.082 126 V CA 2.207 64.539 62.300 0.053 0.000 1.101 126 V CB -1.657 30.159 31.823 -0.012 0.000 0.693 126 V HN 0.778 nan 8.190 nan 0.000 0.479 127 T N -2.907 111.739 114.554 0.152 0.000 2.995 127 T HA -0.121 4.228 4.350 -0.002 0.000 0.269 127 T C 1.741 176.561 174.700 0.201 0.000 1.091 127 T CA 1.496 63.789 62.100 0.321 0.000 1.128 127 T CB -0.824 68.159 68.868 0.192 0.000 0.891 127 T HN 0.522 nan 8.240 nan 0.000 0.492 128 T N 3.052 117.631 114.554 0.043 0.000 2.684 128 T HA -0.044 4.304 4.350 -0.002 0.000 0.267 128 T C -0.511 174.056 174.700 -0.221 0.000 1.036 128 T CA 1.522 63.543 62.100 -0.132 0.000 1.148 128 T CB -1.378 67.322 68.868 -0.280 0.000 0.863 128 T HN 0.396 nan 8.240 nan 0.000 0.436 129 P HA -0.036 nan 4.420 nan 0.000 0.216 129 P C 1.420 178.674 177.300 -0.077 0.000 1.150 129 P CA 1.029 64.106 63.100 -0.039 0.000 0.843 129 P CB -0.204 31.509 31.700 0.023 0.000 0.787 130 I N -1.569 118.922 120.570 -0.132 0.000 2.286 130 I HA -0.167 4.001 4.170 -0.002 0.000 0.245 130 I C 2.147 178.179 176.117 -0.142 0.000 1.104 130 I CA 1.123 62.299 61.300 -0.207 0.000 1.397 130 I CB -0.708 36.973 38.000 -0.532 0.000 1.072 130 I HN -0.176 nan 8.210 nan 0.000 0.417 131 V N 1.323 121.181 119.914 -0.094 0.000 2.343 131 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 131 V C 2.758 178.636 176.094 -0.360 0.000 1.051 131 V CA 2.027 64.214 62.300 -0.189 0.000 1.036 131 V CB -1.039 30.721 31.823 -0.105 0.000 0.654 131 V HN 0.494 nan 8.190 nan 0.000 0.451 132 A N -0.257 122.433 122.820 -0.216 0.000 1.969 132 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 132 A C 2.147 179.503 177.584 -0.380 0.000 1.169 132 A CA 1.878 53.806 52.037 -0.183 0.000 0.635 132 A CB -0.498 18.470 19.000 -0.054 0.000 0.810 132 A HN 0.467 nan 8.150 nan 0.000 0.445 133 L N -0.197 120.912 121.223 -0.190 0.000 2.046 133 L HA -0.046 4.293 4.340 -0.002 0.000 0.208 133 L C 2.646 179.364 176.870 -0.254 0.000 1.077 133 L CA 2.074 56.854 54.840 -0.101 0.000 0.747 133 L CB -0.777 41.252 42.059 -0.050 0.000 0.896 133 L HN 0.336 nan 8.230 nan 0.000 0.432 134 A N -0.849 121.758 122.820 -0.355 0.000 1.892 134 A HA -0.317 4.002 4.320 -0.002 0.000 0.218 134 A C 2.126 179.469 177.584 -0.402 0.000 1.188 134 A CA 2.246 53.997 52.037 -0.478 0.000 0.631 134 A CB -1.281 17.673 19.000 -0.077 0.000 0.822 134 A HN 0.747 nan 8.150 nan 0.000 0.447 135 H N -3.462 115.521 119.070 -0.145 0.000 2.457 135 H HA -0.109 4.446 4.556 -0.002 0.000 0.294 135 H C 1.918 177.046 175.328 -0.334 0.000 1.064 135 H CA 1.409 57.297 56.048 -0.265 0.000 1.330 135 H CB -0.190 29.221 29.762 -0.584 0.000 1.395 135 H HN 0.721 nan 8.280 nan 0.000 0.541 136 Y N 1.602 121.806 120.300 -0.161 0.000 2.114 136 Y HA -0.224 4.327 4.550 0.001 0.000 0.284 136 Y C 1.974 177.772 175.900 -0.170 0.000 1.143 136 Y CA 1.399 59.516 58.100 0.028 0.000 1.135 136 Y CB -0.407 38.150 38.460 0.160 0.000 0.980 136 Y HN 0.061 nan 8.280 nan 0.000 0.499 137 L N -1.631 119.283 121.223 -0.515 0.000 2.141 137 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 137 L C 1.449 177.808 176.870 -0.851 0.000 1.094 137 L CA 0.994 55.288 54.840 -0.910 0.000 0.763 137 L CB -0.410 40.678 42.059 -1.619 0.000 0.908 137 L HN 0.421 nan 8.230 nan 0.000 0.437 138 W N -1.855 119.245 121.300 -0.334 0.000 2.355 138 W HA 0.348 5.005 4.660 -0.005 0.000 0.303 138 W C 1.741 178.123 176.519 -0.229 0.000 0.939 138 W CA 0.284 57.371 57.345 -0.429 0.000 1.377 138 W CB -0.539 28.367 29.460 -0.923 0.000 1.048 138 W HN 0.002 nan 8.180 nan 0.000 0.542 139 G N 1.040 109.872 108.800 0.053 0.000 2.880 139 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.209 139 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.209 139 G C 0.791 175.713 174.900 0.036 0.000 1.157 139 G CA 0.605 45.799 45.100 0.156 0.000 0.779 139 G HN 0.135 nan 8.290 nan 0.000 0.539 140 N N -0.897 117.800 118.700 -0.006 0.000 2.747 140 N HA -0.183 4.556 4.740 -0.002 0.000 0.249 140 N C 1.425 176.942 175.510 0.011 0.000 1.107 140 N CA 1.692 54.740 53.050 -0.003 0.000 0.707 140 N CB -1.378 37.121 38.487 0.020 0.000 1.054 140 N HN 1.157 nan 8.380 nan 0.000 0.555 141 G N -2.481 106.333 108.800 0.024 0.000 2.176 141 G HA2 -0.102 3.856 3.960 -0.002 0.000 0.253 141 G HA3 -0.102 3.856 3.960 -0.002 0.000 0.253 141 G C 0.435 175.378 174.900 0.070 0.000 0.979 141 G CA 0.887 46.044 45.100 0.095 0.000 0.641 141 G HN 1.516 nan 8.290 nan 0.000 0.530 142 A N 0.184 122.996 122.820 -0.014 0.000 2.561 142 A HA 0.467 4.786 4.320 -0.002 0.000 0.234 142 A C 0.594 178.160 177.584 -0.029 0.000 1.055 142 A CA 1.088 53.105 52.037 -0.034 0.000 0.756 142 A CB 0.174 19.127 19.000 -0.079 0.000 0.986 142 A HN 0.758 nan 8.150 nan 0.000 0.505 143 E N 0.826 121.040 120.200 0.022 0.000 2.373 143 E HA 0.270 4.618 4.350 -0.002 0.000 0.267 143 E C -0.009 176.595 176.600 0.007 0.000 1.032 143 E CA -0.319 56.128 56.400 0.078 0.000 0.889 143 E CB 0.432 30.172 29.700 0.066 0.000 0.984 143 E HN 0.592 nan 8.360 nan 0.000 0.425 144 R N 1.231 121.781 120.500 0.084 0.000 2.939 144 R HA 0.530 4.868 4.340 -0.002 0.000 0.254 144 R C -0.770 175.597 176.300 0.113 0.000 1.123 144 R CA -0.835 55.278 56.100 0.022 0.000 1.020 144 R CB 1.519 31.831 30.300 0.020 0.000 1.206 144 R HN 0.658 nan 8.270 nan 0.000 0.491 145 S N -1.250 114.509 115.700 0.097 0.000 2.556 145 S HA 0.611 5.080 4.470 -0.002 0.000 0.271 145 S C -1.274 173.410 174.600 0.140 0.000 1.135 145 S CA -0.750 57.527 58.200 0.130 0.000 0.858 145 S CB 1.961 65.216 63.200 0.090 0.000 1.114 145 S HN 0.356 nan 8.310 nan 0.000 0.468 146 V N 2.410 122.428 119.914 0.172 0.000 2.841 146 V HA 0.548 4.666 4.120 -0.002 0.000 0.310 146 V C -0.791 175.385 176.094 0.136 0.000 1.090 146 V CA -0.853 61.544 62.300 0.163 0.000 0.930 146 V CB 1.886 33.853 31.823 0.241 0.000 1.014 146 V HN 1.086 nan 8.190 nan 0.000 0.425 147 N N 4.322 123.087 118.700 0.107 0.000 2.513 147 N HA 0.133 4.872 4.740 -0.002 0.000 0.268 147 N C 1.094 176.658 175.510 0.089 0.000 1.180 147 N CA 0.107 53.210 53.050 0.088 0.000 0.948 147 N CB 1.424 39.953 38.487 0.069 0.000 1.083 147 N HN 0.907 nan 8.380 nan 0.000 0.455 148 I N 3.098 123.713 120.570 0.074 0.000 2.530 148 I HA -0.252 3.917 4.170 -0.002 0.000 0.257 148 I C 1.737 177.890 176.117 0.059 0.000 1.179 148 I CA 1.037 62.374 61.300 0.060 0.000 1.440 148 I CB 0.024 38.050 38.000 0.043 0.000 1.087 148 I HN 0.642 nan 8.210 nan 0.000 0.440 149 A N 0.162 123.018 122.820 0.060 0.000 2.167 149 A HA -0.073 4.246 4.320 -0.002 0.000 0.214 149 A C 1.523 179.153 177.584 0.077 0.000 1.151 149 A CA 0.945 53.020 52.037 0.063 0.000 0.735 149 A CB -0.366 18.669 19.000 0.058 0.000 0.802 149 A HN 0.489 nan 8.150 nan 0.000 0.467 150 N N -0.222 118.530 118.700 0.087 0.000 2.236 150 N HA 0.120 4.858 4.740 -0.002 0.000 0.196 150 N C 1.032 176.613 175.510 0.118 0.000 1.114 150 N CA 0.484 53.593 53.050 0.099 0.000 0.859 150 N CB 0.284 38.830 38.487 0.100 0.000 0.982 150 N HN 0.777 nan 8.380 nan 0.000 0.493 151 I N -3.572 117.066 120.570 0.113 0.000 3.875 151 I HA 0.393 4.562 4.170 -0.002 0.000 0.329 151 I C 0.886 177.071 176.117 0.113 0.000 1.295 151 I CA -0.169 61.201 61.300 0.117 0.000 1.129 151 I CB -0.168 37.882 38.000 0.084 0.000 1.008 151 I HN -0.081 nan 8.210 nan 0.000 0.413 152 G N 2.495 111.371 108.800 0.126 0.000 2.249 152 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.273 152 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.273 152 G C 0.144 175.193 174.900 0.247 0.000 1.036 152 G CA 0.103 45.299 45.100 0.160 0.000 0.824 152 G HN 0.472 nan 8.290 nan 0.000 0.504 153 L N -0.490 120.858 121.223 0.209 0.000 2.578 153 L HA 0.146 4.484 4.340 -0.002 0.000 0.279 153 L C 0.838 177.838 176.870 0.216 0.000 1.227 153 L CA 0.944 55.938 54.840 0.256 0.000 0.900 153 L CB 0.368 42.483 42.059 0.093 0.000 1.144 153 L HN 0.188 nan 8.230 nan 0.000 0.496 154 K N 4.951 125.454 120.400 0.171 0.000 2.535 154 K HA 0.486 4.804 4.320 -0.002 0.000 0.253 154 K C -1.129 175.424 176.600 -0.079 0.000 0.953 154 K CA -0.797 55.435 56.287 -0.092 0.000 0.863 154 K CB 2.217 34.487 32.500 -0.384 0.000 1.111 154 K HN 0.312 nan 8.250 nan 0.000 0.431 155 I N 2.177 122.755 120.570 0.012 0.000 2.359 155 I HA 0.205 4.374 4.170 -0.002 0.000 0.294 155 I C 0.126 176.265 176.117 0.037 0.000 0.987 155 I CA -0.576 60.760 61.300 0.059 0.000 1.225 155 I CB 1.567 39.613 38.000 0.076 0.000 1.366 155 I HN 0.445 nan 8.210 nan 0.000 0.466 156 S N 8.325 124.036 115.700 0.018 0.000 2.520 156 S HA 0.339 4.808 4.470 -0.002 0.000 0.324 156 S C -1.782 172.765 174.600 -0.088 0.000 1.069 156 S CA -1.003 57.205 58.200 0.012 0.000 1.121 156 S CB 1.488 64.691 63.200 0.005 0.000 0.971 156 S HN 0.419 nan 8.310 nan 0.000 0.463 157 P HA -0.035 nan 4.420 nan 0.000 0.217 157 P C 1.470 178.504 177.300 -0.443 0.000 1.150 157 P CA 0.945 63.832 63.100 -0.356 0.000 0.832 157 P CB 0.069 31.580 31.700 -0.316 0.000 0.787 158 M N -1.046 118.352 119.600 -0.336 0.000 2.539 158 M HA -0.135 4.343 4.480 -0.002 0.000 0.261 158 M C 1.239 177.419 176.300 -0.199 0.000 1.069 158 M CA 1.546 56.675 55.300 -0.286 0.000 1.081 158 M CB -0.563 31.985 32.600 -0.087 0.000 1.412 158 M HN 0.014 nan 8.290 nan 0.000 0.482 159 K N -0.186 120.106 120.400 -0.179 0.000 2.393 159 K HA 0.260 4.578 4.320 -0.002 0.000 0.193 159 K C 0.270 176.749 176.600 -0.201 0.000 1.026 159 K CA 0.082 56.282 56.287 -0.145 0.000 1.064 159 K CB 0.503 32.953 32.500 -0.083 0.000 0.833 159 K HN 0.275 nan 8.250 nan 0.000 0.521 160 I N 2.298 122.672 120.570 -0.326 0.000 2.352 160 I HA -0.009 4.160 4.170 -0.002 0.000 0.290 160 I C 0.917 176.862 176.117 -0.287 0.000 1.036 160 I CA -0.488 60.578 61.300 -0.390 0.000 1.336 160 I CB 1.035 38.629 38.000 -0.678 0.000 1.407 160 I HN 0.049 nan 8.210 nan 0.000 0.497 161 N N 4.115 122.699 118.700 -0.193 0.000 2.061 161 N HA -0.244 4.494 4.740 -0.002 0.000 0.193 161 N C 1.578 176.986 175.510 -0.169 0.000 1.030 161 N CA 1.358 54.318 53.050 -0.151 0.000 0.856 161 N CB -0.172 38.256 38.487 -0.099 0.000 1.023 161 N HN 0.638 nan 8.380 nan 0.000 0.424 162 Q N 0.401 120.100 119.800 -0.168 0.000 2.096 162 Q HA -0.086 4.252 4.340 -0.002 0.000 0.204 162 Q C 1.956 177.826 176.000 -0.215 0.000 0.982 162 Q CA 1.251 56.958 55.803 -0.161 0.000 0.850 162 Q CB -0.006 28.659 28.738 -0.121 0.000 0.901 162 Q HN 0.409 nan 8.270 nan 0.000 0.422 163 I N 0.027 120.417 120.570 -0.300 0.000 2.406 163 I HA -0.177 3.992 4.170 -0.002 0.000 0.249 163 I C 2.473 178.366 176.117 -0.374 0.000 1.122 163 I CA 0.865 61.940 61.300 -0.375 0.000 1.431 163 I CB -0.352 37.318 38.000 -0.550 0.000 1.087 163 I HN 0.177 nan 8.210 nan 0.000 0.424 164 K N 1.428 121.630 120.400 -0.329 0.000 2.063 164 K HA -0.233 4.086 4.320 -0.002 0.000 0.208 164 K C 1.631 178.092 176.600 -0.232 0.000 1.048 164 K CA 1.988 58.104 56.287 -0.285 0.000 0.928 164 K CB -0.003 32.370 32.500 -0.211 0.000 0.713 164 K HN 0.160 nan 8.250 nan 0.000 0.442 165 D N 0.682 120.962 120.400 -0.200 0.000 2.097 165 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 165 D C 1.920 178.101 176.300 -0.197 0.000 0.984 165 D CA 1.245 55.144 54.000 -0.169 0.000 0.826 165 D CB -0.139 40.574 40.800 -0.145 0.000 0.973 165 D HN 0.295 nan 8.370 nan 0.000 0.460 166 I N 0.617 121.047 120.570 -0.234 0.000 2.208 166 I HA -0.259 3.909 4.170 -0.002 0.000 0.245 166 I C 2.388 178.361 176.117 -0.240 0.000 1.097 166 I CA 0.852 61.983 61.300 -0.281 0.000 1.363 166 I CB -0.222 37.603 38.000 -0.292 0.000 1.051 166 I HN -0.022 nan 8.210 nan 0.000 0.413 167 I N 0.397 120.818 120.570 -0.249 0.000 2.226 167 I HA -0.255 3.913 4.170 -0.002 0.000 0.245 167 I C 2.449 178.494 176.117 -0.120 0.000 1.100 167 I CA 1.207 62.380 61.300 -0.212 0.000 1.374 167 I CB -0.282 37.477 38.000 -0.403 0.000 1.057 167 I HN 0.135 nan 8.210 nan 0.000 0.413 168 K N 0.611 120.933 120.400 -0.129 0.000 2.155 168 K HA -0.059 4.260 4.320 -0.002 0.000 0.203 168 K C 2.247 178.801 176.600 -0.077 0.000 1.052 168 K CA 1.541 57.777 56.287 -0.084 0.000 0.948 168 K CB -0.669 31.780 32.500 -0.085 0.000 0.728 168 K HN 0.409 nan 8.250 nan 0.000 0.448 169 S N -0.455 115.181 115.700 -0.106 0.000 2.419 169 S HA -0.076 4.392 4.470 -0.002 0.000 0.233 169 S C 1.616 176.172 174.600 -0.074 0.000 1.016 169 S CA 1.462 59.602 58.200 -0.101 0.000 0.974 169 S CB -0.325 62.785 63.200 -0.149 0.000 0.786 169 S HN 0.424 nan 8.310 nan 0.000 0.492 170 G N 0.403 109.166 108.800 -0.060 0.000 2.175 170 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.244 170 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.244 170 G C 0.302 175.196 174.900 -0.010 0.000 0.982 170 G CA 0.271 45.359 45.100 -0.021 0.000 0.641 170 G HN 1.674 nan 8.290 nan 0.000 0.527 171 V N -1.152 118.728 119.914 -0.057 0.000 3.178 171 V HA 0.632 4.751 4.120 -0.002 0.000 0.306 171 V C 0.741 176.917 176.094 0.136 0.000 1.107 171 V CA -0.063 62.230 62.300 -0.012 0.000 1.195 171 V CB 1.589 33.282 31.823 -0.217 0.000 0.993 171 V HN 0.811 nan 8.190 nan 0.000 0.493 172 V N 4.156 124.229 119.914 0.265 0.000 2.735 172 V HA 0.964 5.082 4.120 -0.002 0.000 0.310 172 V C 0.703 176.974 176.094 0.295 0.000 1.061 172 V CA 0.541 62.995 62.300 0.257 0.000 0.913 172 V CB 0.663 32.568 31.823 0.137 0.000 1.005 172 V HN 1.843 nan 8.190 nan 0.000 0.428 173 G N 3.769 112.675 108.800 0.177 0.000 2.301 173 G HA2 0.031 3.990 3.960 -0.002 0.000 0.194 173 G HA3 0.031 3.990 3.960 -0.002 0.000 0.194 173 G C -0.409 174.330 174.900 -0.268 0.000 1.266 173 G CA -0.093 44.951 45.100 -0.093 0.000 1.210 173 G HN 0.772 nan 8.290 nan 0.000 0.524 174 T N 0.885 115.036 114.554 -0.672 0.000 2.824 174 T HA 0.711 5.060 4.350 -0.002 0.000 0.282 174 T C -1.365 172.799 174.700 -0.893 0.000 0.993 174 T CA -0.007 61.781 62.100 -0.519 0.000 0.967 174 T CB 1.089 69.804 68.868 -0.254 0.000 0.960 174 T HN 0.560 nan 8.240 nan 0.000 0.441 175 F N 1.343 121.323 119.950 0.049 0.000 2.561 175 F HA 0.643 5.169 4.527 -0.002 0.000 0.313 175 F C 0.408 176.245 175.800 0.061 0.000 1.126 175 F CA -1.277 56.748 58.000 0.042 0.000 0.918 175 F CB 1.290 40.305 39.000 0.025 0.000 1.199 175 F HN 0.656 nan 8.300 nan 0.000 0.444 176 A N 2.121 125.059 122.820 0.197 0.000 2.483 176 A HA 0.622 4.941 4.320 -0.002 0.000 0.238 176 A C -0.599 177.087 177.584 0.170 0.000 1.070 176 A CA -0.175 51.956 52.037 0.155 0.000 0.770 176 A CB 0.311 19.379 19.000 0.112 0.000 1.008 176 A HN 0.601 nan 8.150 nan 0.000 0.497 177 V N 1.200 121.222 119.914 0.179 0.000 2.789 177 V HA 0.719 4.838 4.120 -0.002 0.000 0.311 177 V C -0.118 176.061 176.094 0.142 0.000 1.073 177 V CA -0.217 62.172 62.300 0.148 0.000 0.921 177 V CB 2.138 34.083 31.823 0.203 0.000 1.009 177 V HN 1.060 nan 8.190 nan 0.000 0.426 178 S N 2.533 118.289 115.700 0.094 0.000 2.536 178 S HA 0.649 5.118 4.470 -0.002 0.000 0.246 178 S C -0.869 173.779 174.600 0.080 0.000 1.077 178 S CA -0.061 58.200 58.200 0.103 0.000 1.091 178 S CB 1.158 64.412 63.200 0.091 0.000 1.148 178 S HN 1.068 nan 8.310 nan 0.000 0.447 179 T N 2.816 117.430 114.554 0.099 0.000 2.769 179 T HA 0.578 4.926 4.350 -0.002 0.000 0.306 179 T C -1.887 172.897 174.700 0.140 0.000 1.400 179 T CA -0.704 61.445 62.100 0.082 0.000 1.007 179 T CB 1.499 70.386 68.868 0.031 0.000 1.392 179 T HN 0.795 nan 8.240 nan 0.000 0.500 180 K N 1.552 121.993 120.400 0.069 0.000 2.221 180 K HA 0.845 5.163 4.320 -0.002 0.000 0.243 180 K C -1.272 175.427 176.600 0.165 0.000 0.968 180 K CA -0.746 55.526 56.287 -0.025 0.000 0.846 180 K CB 1.554 33.793 32.500 -0.435 0.000 1.141 180 K HN 0.626 nan 8.250 nan 0.000 0.434 181 F N -2.579 117.297 119.950 -0.123 0.000 2.703 181 F HA 0.317 4.843 4.527 -0.001 0.000 0.308 181 F C -1.293 174.499 175.800 -0.014 0.000 1.126 181 F CA -1.118 56.839 58.000 -0.071 0.000 0.959 181 F CB 1.271 40.247 39.000 -0.040 0.000 1.297 181 F HN 0.380 nan 8.300 nan 0.000 0.441 182 T N 0.852 115.507 114.554 0.168 0.000 2.910 182 T HA 0.362 4.711 4.350 -0.002 0.000 0.293 182 T C -1.428 173.435 174.700 0.272 0.000 1.015 182 T CA 0.010 62.179 62.100 0.114 0.000 1.094 182 T CB 0.463 69.376 68.868 0.075 0.000 0.968 182 T HN 0.798 nan 8.240 nan 0.000 0.521 183 H N 0.482 119.594 119.070 0.070 0.000 2.934 183 H HA 0.545 5.099 4.556 -0.003 0.000 0.340 183 H C -1.033 174.338 175.328 0.071 0.000 1.008 183 H CA -0.504 55.630 56.048 0.143 0.000 1.317 183 H CB 0.747 30.591 29.762 0.137 0.000 1.670 183 H HN 0.738 nan 8.280 nan 0.000 0.516 184 A N 3.905 126.562 122.820 -0.271 0.000 2.366 184 A HA 0.279 4.597 4.320 -0.002 0.000 0.322 184 A C 1.318 178.745 177.584 -0.262 0.000 1.397 184 A CA 0.049 51.975 52.037 -0.185 0.000 0.984 184 A CB -0.242 18.692 19.000 -0.110 0.000 1.149 184 A HN 0.939 nan 8.150 nan 0.000 0.540 185 T N -0.174 114.241 114.554 -0.233 0.000 2.985 185 T HA -0.017 4.332 4.350 -0.002 0.000 0.266 185 T C 1.582 175.978 174.700 -0.507 0.000 1.076 185 T CA 1.384 63.283 62.100 -0.334 0.000 1.135 185 T CB -0.142 68.598 68.868 -0.214 0.000 0.890 185 T HN 0.667 nan 8.240 nan 0.000 0.480 186 G N 0.744 109.366 108.800 -0.296 0.000 2.848 186 G HA2 0.008 3.966 3.960 -0.002 0.000 0.208 186 G HA3 0.008 3.966 3.960 -0.002 0.000 0.208 186 G C 0.988 175.784 174.900 -0.174 0.000 1.152 186 G CA 0.235 45.194 45.100 -0.235 0.000 0.789 186 G HN 0.409 nan 8.290 nan 0.000 0.531 187 D N -0.637 119.682 120.400 -0.136 0.000 2.277 187 D HA -0.007 4.632 4.640 -0.002 0.000 0.208 187 D C 1.474 177.823 176.300 0.081 0.000 0.962 187 D CA 0.768 54.767 54.000 -0.002 0.000 0.865 187 D CB 0.103 40.946 40.800 0.072 0.000 0.939 187 D HN 0.690 nan 8.370 nan 0.000 0.510 188 Y N -3.036 117.240 120.300 -0.040 0.000 2.729 188 Y HA 0.376 4.925 4.550 -0.002 0.000 0.266 188 Y C -0.294 175.608 175.900 0.004 0.000 1.064 188 Y CA -0.818 57.276 58.100 -0.009 0.000 1.251 188 Y CB -0.079 38.386 38.460 0.008 0.000 1.379 188 Y HN -0.290 nan 8.280 nan 0.000 0.569 189 N N 1.346 119.644 118.700 -0.670 0.000 2.577 189 N HA 0.157 4.896 4.740 -0.002 0.000 0.275 189 N C -0.084 175.268 175.510 -0.263 0.000 1.091 189 N CA -0.157 52.641 53.050 -0.421 0.000 0.843 189 N CB 2.259 40.398 38.487 -0.579 0.000 1.295 189 N HN 0.176 nan 8.380 nan 0.000 0.530 190 V N 5.036 124.870 119.914 -0.133 0.000 3.041 190 V HA -0.022 4.097 4.120 -0.002 0.000 0.260 190 V C 1.646 177.705 176.094 -0.057 0.000 1.105 190 V CA 0.911 63.156 62.300 -0.093 0.000 1.125 190 V CB -0.367 31.424 31.823 -0.054 0.000 0.730 190 V HN 0.570 nan 8.190 nan 0.000 0.479 191 I N 0.193 120.744 120.570 -0.031 0.000 2.185 191 I HA -0.105 4.063 4.170 -0.002 0.000 0.235 191 I C 2.546 178.727 176.117 0.108 0.000 1.069 191 I CA 2.045 63.383 61.300 0.064 0.000 1.354 191 I CB -1.880 36.175 38.000 0.092 0.000 1.093 191 I HN 0.261 nan 8.210 nan 0.000 0.411 192 T N 1.275 115.826 114.554 -0.005 0.000 2.665 192 T HA -0.167 4.181 4.350 -0.002 0.000 0.268 192 T C 1.947 176.395 174.700 -0.419 0.000 1.035 192 T CA 1.669 63.615 62.100 -0.257 0.000 1.151 192 T CB -0.937 67.802 68.868 -0.215 0.000 0.862 192 T HN 0.559 nan 8.240 nan 0.000 0.438 193 G N 1.203 109.839 108.800 -0.273 0.000 2.469 193 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.220 193 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.220 193 G C 1.837 176.634 174.900 -0.172 0.000 1.136 193 G CA 1.008 45.965 45.100 -0.238 0.000 0.759 193 G HN 0.620 nan 8.290 nan 0.000 0.562 194 A N 0.238 123.000 122.820 -0.096 0.000 1.940 194 A HA -0.002 4.317 4.320 -0.002 0.000 0.219 194 A C 2.152 179.725 177.584 -0.018 0.000 1.176 194 A CA 2.029 54.038 52.037 -0.047 0.000 0.631 194 A CB -0.475 18.540 19.000 0.025 0.000 0.814 194 A HN 0.909 nan 8.150 nan 0.000 0.446 195 Y N -4.302 115.994 120.300 -0.007 0.000 2.585 195 Y HA 0.498 5.046 4.550 -0.002 0.000 0.272 195 Y C 1.496 177.461 175.900 0.108 0.000 1.119 195 Y CA -0.084 58.088 58.100 0.121 0.000 1.255 195 Y CB 0.110 38.743 38.460 0.288 0.000 1.284 195 Y HN 0.010 nan 8.280 nan 0.000 0.499 196 L N 0.388 121.182 121.223 -0.715 0.000 2.357 196 L HA 0.397 4.735 4.340 -0.002 0.000 0.211 196 L C 1.862 178.543 176.870 -0.315 0.000 1.075 196 L CA 0.691 55.245 54.840 -0.477 0.000 0.830 196 L CB -0.433 41.245 42.059 -0.635 0.000 0.996 196 L HN 0.596 nan 8.230 nan 0.000 0.467 197 G N 1.041 109.673 108.800 -0.280 0.000 2.591 197 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.298 197 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.298 197 G C 0.060 174.851 174.900 -0.181 0.000 1.195 197 G CA 0.071 45.059 45.100 -0.186 0.000 0.989 197 G HN 0.334 nan 8.290 nan 0.000 0.551 198 N N 1.979 120.605 118.700 -0.122 0.000 2.419 198 N HA 0.566 5.305 4.740 -0.002 0.000 0.264 198 N C 0.546 176.005 175.510 -0.085 0.000 1.031 198 N CA 0.414 53.417 53.050 -0.079 0.000 0.951 198 N CB 0.841 39.308 38.487 -0.033 0.000 1.101 198 N HN 0.829 nan 8.380 nan 0.000 0.488 199 I N -1.908 118.603 120.570 -0.099 0.000 3.133 199 I HA 0.655 4.823 4.170 -0.002 0.000 0.311 199 I C -0.410 175.742 176.117 0.058 0.000 1.072 199 I CA -0.704 60.507 61.300 -0.147 0.000 1.015 199 I CB 2.192 39.904 38.000 -0.480 0.000 1.233 199 I HN 0.053 nan 8.210 nan 0.000 0.473 200 T N 3.610 118.275 114.554 0.186 0.000 2.824 200 T HA 0.693 5.041 4.350 -0.002 0.000 0.282 200 T C -0.448 174.228 174.700 -0.041 0.000 0.993 200 T CA -0.438 61.685 62.100 0.038 0.000 0.967 200 T CB 1.585 70.525 68.868 0.121 0.000 0.960 200 T HN 0.401 nan 8.240 nan 0.000 0.441 201 L N 2.058 123.034 121.223 -0.411 0.000 2.333 201 L HA 0.755 5.093 4.340 -0.002 0.000 0.263 201 L C -0.547 176.068 176.870 -0.426 0.000 1.014 201 L CA -1.295 53.251 54.840 -0.490 0.000 0.820 201 L CB 2.299 43.798 42.059 -0.933 0.000 1.352 201 L HN 0.386 nan 8.230 nan 0.000 0.421 202 K N 0.428 120.768 120.400 -0.099 0.000 2.324 202 K HA 0.620 4.939 4.320 -0.002 0.000 0.253 202 K C -0.997 175.710 176.600 0.178 0.000 0.932 202 K CA -0.223 56.120 56.287 0.093 0.000 0.799 202 K CB 2.114 34.728 32.500 0.191 0.000 1.154 202 K HN 0.529 nan 8.250 nan 0.000 0.425 203 T N 2.614 117.346 114.554 0.297 0.000 2.893 203 T HA 0.596 4.945 4.350 -0.002 0.000 0.291 203 T C -1.615 173.237 174.700 0.254 0.000 1.028 203 T CA -0.581 61.706 62.100 0.312 0.000 0.995 203 T CB 0.785 69.905 68.868 0.419 0.000 1.051 203 T HN 0.696 nan 8.240 nan 0.000 0.470 204 E N 1.288 121.636 120.200 0.248 0.000 2.331 204 E HA 0.708 5.057 4.350 -0.002 0.000 0.275 204 E C -0.143 176.587 176.600 0.215 0.000 0.895 204 E CA -1.154 55.376 56.400 0.218 0.000 0.753 204 E CB 2.212 31.997 29.700 0.142 0.000 1.216 204 E HN 0.932 nan 8.360 nan 0.000 0.434 205 G N 0.600 109.528 108.800 0.213 0.000 2.441 205 G HA2 0.360 4.319 3.960 -0.002 0.000 0.225 205 G HA3 0.360 4.319 3.960 -0.002 0.000 0.225 205 G C -1.301 173.670 174.900 0.118 0.000 1.200 205 G CA -0.567 44.568 45.100 0.057 0.000 0.947 205 G HN 0.380 nan 8.290 nan 0.000 0.484 206 T N 0.609 115.159 114.554 -0.007 0.000 2.879 206 T HA 0.551 4.900 4.350 -0.002 0.000 0.290 206 T C -1.314 173.503 174.700 0.195 0.000 0.993 206 T CA -0.220 61.930 62.100 0.083 0.000 0.975 206 T CB 1.621 70.487 68.868 -0.003 0.000 0.981 206 T HN 0.697 nan 8.240 nan 0.000 0.439 207 L N 3.974 125.379 121.223 0.303 0.000 2.280 207 L HA 0.584 4.922 4.340 -0.002 0.000 0.287 207 L C -0.194 176.839 176.870 0.271 0.000 1.023 207 L CA 0.141 55.187 54.840 0.343 0.000 0.819 207 L CB 1.099 43.325 42.059 0.278 0.000 1.212 207 L HN 0.558 nan 8.230 nan 0.000 0.420 208 T N 6.839 121.539 114.554 0.242 0.000 2.749 208 T HA 0.600 4.949 4.350 -0.002 0.000 0.287 208 T C -0.197 174.659 174.700 0.260 0.000 0.970 208 T CA -0.180 62.032 62.100 0.187 0.000 0.980 208 T CB 0.358 69.293 68.868 0.112 0.000 0.924 208 T HN 0.436 nan 8.240 nan 0.000 0.456 209 I N 1.289 122.013 120.570 0.257 0.000 2.465 209 I HA 0.484 4.653 4.170 -0.002 0.000 0.291 209 I C 0.255 176.483 176.117 0.184 0.000 1.014 209 I CA -1.001 60.458 61.300 0.265 0.000 1.093 209 I CB 1.939 40.100 38.000 0.269 0.000 1.267 209 I HN 0.418 nan 8.210 nan 0.000 0.431 210 S N 2.792 118.581 115.700 0.147 0.000 2.614 210 S HA 0.362 4.830 4.470 -0.002 0.000 0.265 210 S C 1.344 176.002 174.600 0.096 0.000 1.303 210 S CA -0.049 58.210 58.200 0.098 0.000 1.000 210 S CB 1.737 64.978 63.200 0.067 0.000 0.935 210 S HN 0.831 nan 8.310 nan 0.000 0.551 211 A N 2.028 124.891 122.820 0.072 0.000 2.019 211 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 211 A C 1.738 179.355 177.584 0.055 0.000 1.164 211 A CA 1.790 53.864 52.037 0.062 0.000 0.644 211 A CB -0.879 18.149 19.000 0.047 0.000 0.805 211 A HN 0.867 nan 8.150 nan 0.000 0.449 212 N N -0.796 117.934 118.700 0.049 0.000 2.571 212 N HA 0.185 4.923 4.740 -0.002 0.000 0.189 212 N C 1.041 176.583 175.510 0.053 0.000 1.154 212 N CA 1.433 54.508 53.050 0.040 0.000 0.907 212 N CB -0.527 37.975 38.487 0.025 0.000 0.977 212 N HN 0.823 nan 8.380 nan 0.000 0.449 213 G N -1.544 107.306 108.800 0.083 0.000 2.175 213 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.244 213 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.244 213 G C -0.163 174.832 174.900 0.158 0.000 0.982 213 G CA 0.254 45.426 45.100 0.121 0.000 0.641 213 G HN 0.467 nan 8.290 nan 0.000 0.527 214 S N 1.575 117.327 115.700 0.088 0.000 2.549 214 S HA 0.580 5.049 4.470 -0.002 0.000 0.279 214 S C 0.076 174.750 174.600 0.123 0.000 1.321 214 S CA 0.386 58.592 58.200 0.009 0.000 1.054 214 S CB 0.418 63.598 63.200 -0.034 0.000 0.899 214 S HN 0.809 nan 8.310 nan 0.000 0.497 215 W N 0.413 121.736 121.300 0.038 0.000 3.127 215 W HA 0.597 5.256 4.660 -0.002 0.000 0.330 215 W C -1.659 174.895 176.519 0.060 0.000 1.187 215 W CA -0.922 56.457 57.345 0.056 0.000 1.198 215 W CB 0.869 30.367 29.460 0.062 0.000 1.408 215 W HN 0.347 nan 8.180 nan 0.000 0.529 216 T N 2.704 117.515 114.554 0.429 0.000 2.848 216 T HA 0.321 4.670 4.350 -0.002 0.000 0.285 216 T C -1.721 173.277 174.700 0.495 0.000 0.995 216 T CA -0.313 62.000 62.100 0.355 0.000 0.970 216 T CB 1.702 70.651 68.868 0.135 0.000 0.976 216 T HN 0.335 nan 8.240 nan 0.000 0.441 217 Y N 3.692 124.232 120.300 0.400 0.000 2.331 217 Y HA 0.479 5.027 4.550 -0.003 0.000 0.338 217 Y C -0.310 175.686 175.900 0.160 0.000 0.992 217 Y CA -1.175 57.063 58.100 0.229 0.000 1.121 217 Y CB 0.802 39.367 38.460 0.176 0.000 1.184 217 Y HN 0.504 nan 8.280 nan 0.000 0.469 218 N N 4.317 122.681 118.700 -0.560 0.000 2.417 218 N HA 0.634 5.373 4.740 -0.002 0.000 0.274 218 N C -0.652 174.398 175.510 -0.766 0.000 0.987 218 N CA -0.225 52.544 53.050 -0.468 0.000 0.912 218 N CB 1.900 40.262 38.487 -0.208 0.000 1.177 218 N HN 0.958 nan 8.380 nan 0.000 0.490 219 G N -0.062 108.434 108.800 -0.506 0.000 2.600 219 G HA2 0.414 4.373 3.960 -0.002 0.000 0.293 219 G HA3 0.414 4.373 3.960 -0.002 0.000 0.293 219 G C -1.731 173.189 174.900 0.033 0.000 1.408 219 G CA -0.321 44.609 45.100 -0.283 0.000 0.782 219 G HN 0.329 nan 8.290 nan 0.000 0.482 220 V N -0.510 119.456 119.914 0.087 0.000 2.581 220 V HA 0.804 4.923 4.120 -0.002 0.000 0.303 220 V C -0.758 175.392 176.094 0.092 0.000 1.041 220 V CA -0.541 61.781 62.300 0.036 0.000 0.907 220 V CB 1.765 33.578 31.823 -0.016 0.000 0.994 220 V HN 0.687 nan 8.190 nan 0.000 0.442 221 V N 7.222 127.165 119.914 0.049 0.000 2.709 221 V HA 0.702 4.821 4.120 -0.002 0.000 0.308 221 V C -0.164 175.946 176.094 0.028 0.000 1.062 221 V CA -0.694 61.661 62.300 0.093 0.000 0.901 221 V CB 2.077 33.973 31.823 0.122 0.000 1.003 221 V HN 0.963 nan 8.190 nan 0.000 0.425 222 R N 1.328 121.846 120.500 0.031 0.000 2.855 222 R HA 0.611 4.949 4.340 -0.002 0.000 0.266 222 R C -0.673 175.641 176.300 0.024 0.000 1.034 222 R CA -0.753 55.361 56.100 0.022 0.000 0.944 222 R CB 2.093 32.412 30.300 0.032 0.000 1.219 222 R HN 0.658 nan 8.270 nan 0.000 0.474 223 S N 0.059 115.790 115.700 0.052 0.000 2.565 223 S HA 0.044 4.513 4.470 -0.002 0.000 0.276 223 S C 0.285 174.954 174.600 0.114 0.000 1.326 223 S CA -0.224 58.039 58.200 0.104 0.000 1.045 223 S CB 0.470 63.780 63.200 0.183 0.000 0.918 223 S HN 0.586 nan 8.310 nan 0.000 0.505 224 Y N 3.561 123.858 120.300 -0.004 0.000 2.262 224 Y HA 0.150 4.699 4.550 -0.002 0.000 0.295 224 Y C 0.571 176.451 175.900 -0.034 0.000 1.121 224 Y CA 0.850 58.937 58.100 -0.022 0.000 1.144 224 Y CB 0.006 38.440 38.460 -0.043 0.000 1.043 224 Y HN 0.559 nan 8.280 nan 0.000 0.528 225 D N 1.022 121.465 120.400 0.072 0.000 2.372 225 D HA -0.009 4.630 4.640 -0.002 0.000 0.243 225 D C 0.525 176.687 176.300 -0.230 0.000 1.121 225 D CA 0.469 54.355 54.000 -0.189 0.000 0.898 225 D CB 1.070 41.625 40.800 -0.409 0.000 1.202 225 D HN 0.392 nan 8.370 nan 0.000 0.428 226 D N 0.253 120.513 120.400 -0.233 0.000 2.183 226 D HA -0.064 4.575 4.640 -0.002 0.000 0.203 226 D C 0.587 176.793 176.300 -0.158 0.000 0.969 226 D CA 1.065 54.975 54.000 -0.150 0.000 0.842 226 D CB -0.021 40.708 40.800 -0.118 0.000 0.957 226 D HN 0.495 nan 8.370 nan 0.000 0.484 227 K N -1.666 118.536 120.400 -0.330 0.000 2.579 227 K HA 0.483 4.802 4.320 -0.002 0.000 0.284 227 K C -1.763 174.494 176.600 -0.573 0.000 0.990 227 K CA -0.969 55.153 56.287 -0.276 0.000 0.880 227 K CB 1.187 33.644 32.500 -0.072 0.000 1.488 227 K HN -0.104 nan 8.250 nan 0.000 0.425 228 Y N 0.083 120.414 120.300 0.051 0.000 2.499 228 Y HA 0.295 4.844 4.550 -0.002 0.000 0.347 228 Y C -0.765 175.155 175.900 0.033 0.000 0.987 228 Y CA -0.797 57.323 58.100 0.034 0.000 1.044 228 Y CB 2.068 40.547 38.460 0.033 0.000 1.245 228 Y HN 0.522 nan 8.280 nan 0.000 0.461 229 D N 2.082 122.563 120.400 0.135 0.000 2.264 229 D HA 0.100 4.739 4.640 -0.002 0.000 0.250 229 D C -1.032 175.282 176.300 0.023 0.000 1.113 229 D CA -0.097 53.933 54.000 0.050 0.000 0.871 229 D CB 1.025 41.826 40.800 0.002 0.000 1.167 229 D HN 0.381 nan 8.370 nan 0.000 0.447 230 F N 4.077 123.894 119.950 -0.221 0.000 2.368 230 F HA 0.168 4.694 4.527 -0.001 0.000 0.362 230 F C -0.093 175.590 175.800 -0.195 0.000 1.137 230 F CA -0.524 57.324 58.000 -0.255 0.000 1.161 230 F CB -0.099 38.491 39.000 -0.684 0.000 1.265 230 F HN 0.279 nan 8.300 nan 0.000 0.530 231 N N 3.169 121.579 118.700 -0.484 0.000 2.853 231 N HA 0.491 5.229 4.740 -0.002 0.000 0.258 231 N C 0.174 175.073 175.510 -1.017 0.000 1.444 231 N CA -0.416 52.340 53.050 -0.490 0.000 0.837 231 N CB 0.852 39.213 38.487 -0.209 0.000 1.489 231 N HN 0.266 nan 8.380 nan 0.000 0.529 232 A N -0.031 122.372 122.820 -0.695 0.000 1.997 232 A HA -0.214 4.104 4.320 -0.002 0.000 0.221 232 A C 1.951 179.203 177.584 -0.553 0.000 1.172 232 A CA 2.683 54.356 52.037 -0.607 0.000 0.645 232 A CB -1.319 17.521 19.000 -0.266 0.000 0.813 232 A HN 0.892 nan 8.150 nan 0.000 0.454 233 S N -1.292 114.150 115.700 -0.429 0.000 2.486 233 S HA -0.056 4.412 4.470 -0.002 0.000 0.220 233 S C 1.696 176.133 174.600 -0.271 0.000 1.011 233 S CA 1.322 59.359 58.200 -0.273 0.000 0.921 233 S CB -0.718 62.375 63.200 -0.179 0.000 0.785 233 S HN 0.748 nan 8.310 nan 0.000 0.517 234 T N -1.329 113.001 114.554 -0.372 0.000 3.065 234 T HA 0.193 4.542 4.350 -0.002 0.000 0.252 234 T C 0.446 175.033 174.700 -0.188 0.000 1.099 234 T CA -0.303 61.655 62.100 -0.236 0.000 1.063 234 T CB -0.629 68.134 68.868 -0.175 0.000 0.948 234 T HN 0.422 nan 8.240 nan 0.000 0.506 235 H N 2.279 121.202 119.070 -0.244 0.000 3.016 235 H HA 0.447 5.002 4.556 -0.003 0.000 0.345 235 H C 0.453 175.688 175.328 -0.156 0.000 1.066 235 H CA 0.210 56.127 56.048 -0.219 0.000 1.390 235 H CB 0.295 29.916 29.762 -0.236 0.000 1.344 235 H HN 0.159 nan 8.280 nan 0.000 0.605 236 R N 0.488 120.983 120.500 -0.008 0.000 2.795 236 R HA 0.529 4.868 4.340 -0.002 0.000 0.275 236 R C 0.487 176.751 176.300 -0.061 0.000 0.981 236 R CA -0.211 55.858 56.100 -0.051 0.000 0.917 236 R CB 2.259 32.507 30.300 -0.087 0.000 1.202 236 R HN 0.979 nan 8.270 nan 0.000 0.469 237 G N 0.932 109.698 108.800 -0.056 0.000 2.725 237 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 237 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 237 G C 0.742 175.615 174.900 -0.045 0.000 1.357 237 G CA -0.144 44.922 45.100 -0.056 0.000 0.866 237 G HN 0.648 nan 8.290 nan 0.000 0.548 238 I N -1.669 118.876 120.570 -0.041 0.000 2.716 238 I HA 0.185 4.354 4.170 -0.002 0.000 0.259 238 I C 2.542 178.635 176.117 -0.040 0.000 1.172 238 I CA 1.087 62.366 61.300 -0.034 0.000 1.478 238 I CB -0.405 37.580 38.000 -0.025 0.000 1.104 238 I HN 0.476 nan 8.210 nan 0.000 0.439 239 I N 2.500 123.041 120.570 -0.048 0.000 2.252 239 I HA -0.136 4.033 4.170 -0.002 0.000 0.245 239 I C 2.845 178.908 176.117 -0.089 0.000 1.102 239 I CA 1.634 62.898 61.300 -0.059 0.000 1.385 239 I CB -0.860 37.111 38.000 -0.049 0.000 1.064 239 I HN 0.338 nan 8.210 nan 0.000 0.414 240 G N 0.557 109.299 108.800 -0.097 0.000 2.440 240 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.218 240 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.218 240 G C 1.477 176.334 174.900 -0.071 0.000 1.154 240 G CA 0.726 45.742 45.100 -0.140 0.000 0.767 240 G HN 0.430 nan 8.290 nan 0.000 0.552 241 E N 0.180 120.358 120.200 -0.037 0.000 2.130 241 E HA -0.151 4.197 4.350 -0.002 0.000 0.196 241 E C 2.664 179.248 176.600 -0.027 0.000 0.998 241 E CA 1.132 57.519 56.400 -0.022 0.000 0.806 241 E CB -0.165 29.520 29.700 -0.024 0.000 0.738 241 E HN 0.429 nan 8.360 nan 0.000 0.459 242 S N 0.538 116.212 115.700 -0.042 0.000 2.355 242 S HA -0.100 4.369 4.470 -0.002 0.000 0.222 242 S C 2.000 176.572 174.600 -0.047 0.000 1.031 242 S CA 0.713 58.890 58.200 -0.039 0.000 0.993 242 S CB -0.165 63.010 63.200 -0.043 0.000 0.859 242 S HN 0.170 nan 8.310 nan 0.000 0.453 243 L N 0.804 121.965 121.223 -0.102 0.000 2.079 243 L HA -0.130 4.208 4.340 -0.002 0.000 0.210 243 L C 2.747 179.593 176.870 -0.041 0.000 1.081 243 L CA 1.655 56.418 54.840 -0.128 0.000 0.752 243 L CB -1.241 40.586 42.059 -0.387 0.000 0.896 243 L HN 0.354 nan 8.230 nan 0.000 0.433 244 T N -0.737 113.833 114.554 0.026 0.000 2.737 244 T HA -0.146 4.202 4.350 -0.002 0.000 0.265 244 T C 2.035 176.726 174.700 -0.015 0.000 1.038 244 T CA 1.129 63.251 62.100 0.037 0.000 1.144 244 T CB -0.141 68.746 68.868 0.031 0.000 0.866 244 T HN 0.296 nan 8.240 nan 0.000 0.434 245 R N 0.574 121.067 120.500 -0.011 0.000 2.096 245 R HA 0.029 4.367 4.340 -0.002 0.000 0.235 245 R C 2.469 178.770 176.300 0.001 0.000 1.127 245 R CA 1.032 57.123 56.100 -0.015 0.000 0.968 245 R CB -0.585 29.710 30.300 -0.010 0.000 0.861 245 R HN 0.369 nan 8.270 nan 0.000 0.440 246 L N -0.574 120.677 121.223 0.045 0.000 2.046 246 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 246 L C 2.531 179.502 176.870 0.168 0.000 1.077 246 L CA 1.427 56.362 54.840 0.159 0.000 0.747 246 L CB -0.732 41.426 42.059 0.165 0.000 0.896 246 L HN 0.357 nan 8.230 nan 0.000 0.432 247 G N -0.752 108.063 108.800 0.026 0.000 2.471 247 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.219 247 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.219 247 G C 1.667 176.557 174.900 -0.016 0.000 1.125 247 G CA 0.693 45.744 45.100 -0.083 0.000 0.775 247 G HN 0.454 nan 8.290 nan 0.000 0.548 248 A N 0.241 123.034 122.820 -0.045 0.000 2.021 248 A HA 0.301 4.619 4.320 -0.002 0.000 0.216 248 A C 2.308 179.825 177.584 -0.111 0.000 1.163 248 A CA 0.913 52.916 52.037 -0.057 0.000 0.676 248 A CB -0.157 18.804 19.000 -0.065 0.000 0.818 248 A HN 0.368 nan 8.150 nan 0.000 0.453 249 M N -1.702 117.762 119.600 -0.227 0.000 2.388 249 M HA 0.201 4.679 4.480 -0.002 0.000 0.265 249 M C -0.650 175.242 176.300 -0.679 0.000 1.088 249 M CA 0.683 55.638 55.300 -0.575 0.000 1.134 249 M CB 0.187 32.188 32.600 -1.000 0.000 1.384 249 M HN 0.314 nan 8.290 nan 0.000 0.447 250 F N -0.871 119.138 119.950 0.099 0.000 2.546 250 F HA 0.379 4.904 4.527 -0.003 0.000 0.320 250 F C 0.495 176.393 175.800 0.163 0.000 1.076 250 F CA -1.265 56.801 58.000 0.111 0.000 0.928 250 F CB 1.219 40.270 39.000 0.084 0.000 1.189 250 F HN -0.283 nan 8.300 nan 0.000 0.465 251 S N 0.642 116.494 115.700 0.255 0.000 2.579 251 S HA 0.676 5.145 4.470 -0.002 0.000 0.275 251 S C 0.352 174.886 174.600 -0.109 0.000 1.345 251 S CA 0.172 58.432 58.200 0.100 0.000 1.031 251 S CB 0.935 64.167 63.200 0.053 0.000 0.892 251 S HN 1.043 nan 8.310 nan 0.000 0.529 252 G N 1.108 109.677 108.800 -0.385 0.000 2.430 252 G HA2 0.501 4.460 3.960 -0.002 0.000 0.300 252 G HA3 0.501 4.460 3.960 -0.002 0.000 0.300 252 G C -2.116 172.317 174.900 -0.778 0.000 1.330 252 G CA -0.777 43.653 45.100 -1.116 0.000 0.813 252 G HN 0.505 nan 8.290 nan 0.000 0.487 253 K N 0.462 120.431 120.400 -0.719 0.000 2.482 253 K HA 0.339 4.657 4.320 -0.002 0.000 0.251 253 K C -0.521 176.181 176.600 0.171 0.000 0.936 253 K CA -0.593 55.606 56.287 -0.147 0.000 0.791 253 K CB 2.764 35.234 32.500 -0.050 0.000 1.213 253 K HN 0.616 nan 8.250 nan 0.000 0.428 254 E N 1.438 121.834 120.200 0.327 0.000 2.422 254 E HA 0.057 4.406 4.350 -0.002 0.000 0.260 254 E C -0.639 176.202 176.600 0.401 0.000 1.108 254 E CA 0.508 57.157 56.400 0.416 0.000 0.943 254 E CB 0.358 30.213 29.700 0.259 0.000 0.961 254 E HN 0.426 nan 8.360 nan 0.000 0.443 255 Y N -2.381 118.075 120.300 0.261 0.000 2.788 255 Y HA 0.393 4.943 4.550 -0.001 0.000 0.335 255 Y C -1.320 174.702 175.900 0.202 0.000 1.287 255 Y CA -1.227 56.979 58.100 0.177 0.000 1.068 255 Y CB 0.970 39.507 38.460 0.127 0.000 1.340 255 Y HN 0.320 nan 8.280 nan 0.000 0.449 256 Q N 1.008 120.989 119.800 0.301 0.000 2.399 256 Q HA 0.732 5.071 4.340 -0.002 0.000 0.276 256 Q C -1.522 174.649 176.000 0.285 0.000 1.098 256 Q CA -1.091 54.823 55.803 0.186 0.000 0.827 256 Q CB 3.368 32.182 28.738 0.126 0.000 1.386 256 Q HN 0.634 nan 8.270 nan 0.000 0.443 257 I N 2.141 122.865 120.570 0.257 0.000 2.418 257 I HA 0.298 4.467 4.170 -0.002 0.000 0.287 257 I C -0.688 175.588 176.117 0.266 0.000 1.008 257 I CA -0.552 60.933 61.300 0.307 0.000 1.104 257 I CB 1.224 39.458 38.000 0.390 0.000 1.264 257 I HN 0.333 nan 8.210 nan 0.000 0.438 258 L N 6.152 127.496 121.223 0.201 0.000 2.436 258 L HA 0.303 4.641 4.340 -0.002 0.000 0.265 258 L C -0.270 176.718 176.870 0.197 0.000 1.168 258 L CA -0.464 54.471 54.840 0.160 0.000 0.815 258 L CB 0.962 43.082 42.059 0.101 0.000 1.109 258 L HN 0.459 nan 8.230 nan 0.000 0.462 259 L N 4.855 126.195 121.223 0.195 0.000 2.594 259 L HA 0.458 4.796 4.340 -0.002 0.000 0.245 259 L C -2.329 174.616 176.870 0.125 0.000 1.460 259 L CA -1.414 53.540 54.840 0.190 0.000 0.865 259 L CB 0.426 42.651 42.059 0.278 0.000 1.131 259 L HN 0.261 nan 8.230 nan 0.000 0.506 260 P HA 0.618 nan 4.420 nan 0.000 0.276 260 P C 0.176 177.507 177.300 0.052 0.000 1.252 260 P CA 0.312 63.449 63.100 0.061 0.000 0.802 260 P CB 1.166 32.897 31.700 0.051 0.000 1.035 261 G N 0.292 109.112 108.800 0.034 0.000 2.566 261 G HA2 0.118 4.077 3.960 -0.002 0.000 0.599 261 G HA3 0.118 4.077 3.960 -0.002 0.000 0.599 261 G C -1.351 173.553 174.900 0.006 0.000 1.292 261 G CA -0.219 44.894 45.100 0.022 0.000 0.922 261 G HN 0.875 nan 8.290 nan 0.000 0.514 262 E N -1.654 118.535 120.200 -0.019 0.000 2.413 262 E HA 0.742 5.090 4.350 -0.002 0.000 0.277 262 E C -0.183 176.359 176.600 -0.096 0.000 0.958 262 E CA -1.053 55.312 56.400 -0.058 0.000 0.779 262 E CB 2.180 31.825 29.700 -0.091 0.000 1.278 262 E HN 1.579 nan 8.360 nan 0.000 0.456 263 I N -1.992 118.513 120.570 -0.109 0.000 2.846 263 I HA 0.551 4.719 4.170 -0.002 0.000 0.307 263 I C -0.690 175.308 176.117 -0.198 0.000 1.053 263 I CA -1.166 60.076 61.300 -0.096 0.000 1.050 263 I CB 2.113 40.119 38.000 0.011 0.000 1.239 263 I HN 0.488 nan 8.210 nan 0.000 0.439 264 H N 4.929 124.026 119.070 0.046 0.000 2.488 264 H HA 0.576 5.131 4.556 -0.002 0.000 0.322 264 H C -0.476 174.874 175.328 0.038 0.000 1.078 264 H CA -0.320 55.747 56.048 0.032 0.000 1.260 264 H CB 1.867 31.638 29.762 0.016 0.000 1.425 264 H HN 0.649 nan 8.280 nan 0.000 0.471 265 I N -0.339 120.318 120.570 0.146 0.000 2.797 265 I HA 0.556 4.725 4.170 -0.002 0.000 0.307 265 I C -0.457 175.704 176.117 0.073 0.000 1.033 265 I CA -0.961 60.413 61.300 0.123 0.000 1.071 265 I CB 2.375 40.473 38.000 0.164 0.000 1.255 265 I HN 0.233 nan 8.210 nan 0.000 0.445 266 K N 3.543 123.992 120.400 0.082 0.000 2.637 266 K HA 0.417 4.736 4.320 -0.002 0.000 0.248 266 K C -1.502 175.161 176.600 0.105 0.000 0.971 266 K CA -0.395 55.929 56.287 0.063 0.000 0.858 266 K CB 1.376 33.892 32.500 0.028 0.000 1.170 266 K HN 0.698 nan 8.250 nan 0.000 0.443 267 E N 1.349 121.662 120.200 0.189 0.000 2.343 267 E HA 0.431 4.779 4.350 -0.002 0.000 0.270 267 E C -1.198 175.491 176.600 0.148 0.000 0.895 267 E CA -0.801 55.713 56.400 0.189 0.000 0.767 267 E CB 2.405 32.277 29.700 0.286 0.000 1.248 267 E HN 0.452 nan 8.360 nan 0.000 0.440 268 S N -0.658 114.917 115.700 -0.208 0.000 2.595 268 S HA 0.937 5.406 4.470 -0.002 0.000 0.281 268 S C -0.473 173.370 174.600 -1.261 0.000 1.117 268 S CA -0.280 57.516 58.200 -0.673 0.000 0.873 268 S CB 2.142 65.136 63.200 -0.344 0.000 1.108 268 S HN 0.690 nan 8.310 nan 0.000 0.477 269 G N 1.330 109.020 108.800 -1.850 0.000 2.427 269 G HA2 0.513 4.471 3.960 -0.002 0.000 0.306 269 G HA3 0.513 4.471 3.960 -0.002 0.000 0.306 269 G C -2.203 172.060 174.900 -1.060 0.000 1.280 269 G CA -0.598 43.680 45.100 -1.370 0.000 0.837 269 G HN 0.536 nan 8.290 nan 0.000 0.482 270 K N -0.255 119.959 120.400 -0.310 0.000 2.395 270 K HA 0.514 4.832 4.320 -0.002 0.000 0.247 270 K C -0.130 176.661 176.600 0.319 0.000 0.973 270 K CA -0.851 55.428 56.287 -0.013 0.000 0.828 270 K CB 3.144 35.628 32.500 -0.027 0.000 1.272 270 K HN 0.574 nan 8.250 nan 0.000 0.439 271 R N 0.000 120.662 120.500 0.269 0.000 2.786 271 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 271 R CA 0.000 56.220 56.100 0.199 0.000 0.921 271 R CB 0.000 30.384 30.300 0.140 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535