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 3da3_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 0.000 176.629 176.600 0.048 0.000 1.382 2 E CA 0.000 56.419 56.400 0.033 0.000 0.976 2 E CB 0.000 29.718 29.700 0.030 0.000 0.812 3 T N -0.214 114.369 114.554 0.049 0.000 0.606 3 T HA -0.205 4.144 4.350 -0.001 0.000 0.768 3 T C 0.009 174.784 174.700 0.124 0.000 0.992 3 T CA 0.428 62.573 62.100 0.075 0.000 4.044 3 T CB -0.090 68.828 68.868 0.082 0.000 2.286 3 T HN 0.150 nan 8.240 nan 0.000 0.397 4 L N 1.638 122.988 121.223 0.211 0.000 2.343 4 L HA 0.588 4.927 4.340 -0.001 0.000 0.275 4 L C 1.109 178.130 176.870 0.251 0.000 1.056 4 L CA -0.122 54.868 54.840 0.251 0.000 0.804 4 L CB 1.525 43.799 42.059 0.358 0.000 1.203 4 L HN 1.007 nan 8.230 nan 0.000 0.440 5 T N 1.942 116.588 114.554 0.153 0.000 2.837 5 T HA 0.558 4.908 4.350 -0.001 0.000 0.285 5 T C -0.234 174.517 174.700 0.085 0.000 0.984 5 T CA -0.370 61.799 62.100 0.116 0.000 1.049 5 T CB 1.161 70.082 68.868 0.089 0.000 0.947 5 T HN 0.244 nan 8.240 nan 0.000 0.472 6 V N 4.130 124.095 119.914 0.085 0.000 2.427 6 V HA 0.238 4.357 4.120 -0.001 0.000 0.286 6 V C 0.492 176.820 176.094 0.390 0.000 1.034 6 V CA -1.003 61.382 62.300 0.141 0.000 0.893 6 V CB 1.123 32.966 31.823 0.033 0.000 0.982 6 V HN 0.805 nan 8.190 nan 0.000 0.452 7 H N 3.437 122.597 119.070 0.151 0.000 2.886 7 H HA 0.332 4.887 4.556 -0.001 0.000 0.329 7 H C 0.421 175.593 175.328 -0.260 0.000 1.044 7 H CA 0.362 56.415 56.048 0.008 0.000 1.456 7 H CB 1.352 31.082 29.762 -0.055 0.000 1.464 7 H HN 0.881 nan 8.280 nan 0.000 0.573 8 A N 6.804 129.234 122.820 -0.650 0.000 2.520 8 A HA 0.149 4.469 4.320 -0.001 0.000 0.235 8 A C -2.122 175.087 177.584 -0.625 0.000 1.065 8 A CA -1.048 50.109 52.037 -1.467 0.000 0.764 8 A CB -0.395 18.036 19.000 -0.948 0.000 1.002 8 A HN 0.572 nan 8.150 nan 0.000 0.502 9 P HA 0.104 nan 4.420 nan 0.000 0.260 9 P C -0.355 176.863 177.300 -0.138 0.000 1.185 9 P CA 0.877 63.830 63.100 -0.245 0.000 0.763 9 P CB 0.421 32.117 31.700 -0.008 0.000 0.776 10 S N 2.884 118.516 115.700 -0.113 0.000 2.537 10 S HA 0.502 4.972 4.470 -0.001 0.000 0.271 10 S C -2.540 171.995 174.600 -0.109 0.000 1.148 10 S CA -1.564 56.568 58.200 -0.113 0.000 0.868 10 S CB 1.715 64.867 63.200 -0.079 0.000 1.115 10 S HN 0.006 nan 8.310 nan 0.000 0.461 11 P HA -0.119 nan 4.420 nan 0.000 0.216 11 P C 1.598 178.846 177.300 -0.087 0.000 1.150 11 P CA 1.665 64.715 63.100 -0.083 0.000 0.843 11 P CB -0.026 31.627 31.700 -0.080 0.000 0.787 12 S N -1.541 114.099 115.700 -0.101 0.000 2.419 12 S HA -0.115 4.355 4.470 -0.001 0.000 0.233 12 S C 1.573 176.083 174.600 -0.151 0.000 1.016 12 S CA 2.006 60.140 58.200 -0.110 0.000 0.974 12 S CB -0.816 62.321 63.200 -0.105 0.000 0.786 12 S HN 0.358 nan 8.310 nan 0.000 0.492 13 T N -2.563 111.876 114.554 -0.192 0.000 2.969 13 T HA 0.307 4.657 4.350 -0.001 0.000 0.258 13 T C 0.206 174.820 174.700 -0.143 0.000 0.962 13 T CA -0.471 61.492 62.100 -0.228 0.000 0.903 13 T CB -0.544 68.050 68.868 -0.457 0.000 1.177 13 T HN 0.262 nan 8.240 nan 0.000 0.511 14 N N 1.932 120.571 118.700 -0.102 0.000 2.483 14 N HA 0.366 5.105 4.740 -0.001 0.000 0.264 14 N C -0.498 174.997 175.510 -0.026 0.000 1.197 14 N CA -0.392 52.630 53.050 -0.047 0.000 0.927 14 N CB 0.670 39.148 38.487 -0.015 0.000 1.065 14 N HN 0.287 nan 8.380 nan 0.000 0.461 15 L N 4.163 125.376 121.223 -0.017 0.000 2.483 15 L HA 0.066 4.406 4.340 -0.001 0.000 0.276 15 L C -0.793 176.093 176.870 0.027 0.000 1.213 15 L CA -1.247 53.582 54.840 -0.020 0.000 0.843 15 L CB 0.386 42.409 42.059 -0.061 0.000 1.107 15 L HN 0.508 nan 8.230 nan 0.000 0.487 16 P HA -0.099 nan 4.420 nan 0.000 0.219 16 P C 0.079 177.431 177.300 0.088 0.000 1.146 16 P CA 0.927 64.050 63.100 0.040 0.000 0.808 16 P CB 0.200 31.907 31.700 0.012 0.000 0.779 17 S N -2.719 113.006 115.700 0.042 0.000 2.596 17 S HA 0.325 4.795 4.470 -0.001 0.000 0.270 17 S C -1.046 173.423 174.600 -0.219 0.000 1.155 17 S CA -1.039 57.159 58.200 -0.003 0.000 0.827 17 S CB 0.704 63.900 63.200 -0.007 0.000 1.130 17 S HN -0.022 nan 8.310 nan 0.000 0.467 18 Y N 2.018 121.928 120.300 -0.651 0.000 2.712 18 Y HA 0.369 4.918 4.550 -0.001 0.000 0.333 18 Y C 1.572 177.111 175.900 -0.602 0.000 1.225 18 Y CA 1.651 59.331 58.100 -0.700 0.000 1.499 18 Y CB -0.181 37.885 38.460 -0.655 0.000 1.288 18 Y HN 1.742 nan 8.280 nan 0.000 0.575 19 G N 4.580 112.650 108.800 -1.216 0.000 2.180 19 G HA2 -0.459 3.500 3.960 -0.001 0.000 0.263 19 G HA3 -0.459 3.500 3.960 -0.001 0.000 0.263 19 G C 0.652 175.107 174.900 -0.743 0.000 0.989 19 G CA 0.781 44.921 45.100 -1.599 0.000 0.692 19 G HN 1.393 nan 8.290 nan 0.000 0.526 20 N N -1.764 116.670 118.700 -0.443 0.000 2.696 20 N HA -0.043 4.697 4.740 -0.001 0.000 0.249 20 N C 1.914 177.332 175.510 -0.153 0.000 1.090 20 N CA 2.728 55.641 53.050 -0.228 0.000 0.716 20 N CB -1.050 37.330 38.487 -0.179 0.000 1.020 20 N HN 2.225 nan 8.380 nan 0.000 0.548 21 G N -2.212 106.492 108.800 -0.160 0.000 2.320 21 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.242 21 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.242 21 G C 1.086 175.965 174.900 -0.036 0.000 1.033 21 G CA 1.046 46.104 45.100 -0.069 0.000 0.620 21 G HN 1.314 nan 8.290 nan 0.000 0.517 22 A N -0.268 122.522 122.820 -0.049 0.000 2.014 22 A HA 0.563 4.883 4.320 -0.001 0.000 0.218 22 A C 0.876 178.628 177.584 0.280 0.000 1.163 22 A CA 1.897 54.007 52.037 0.121 0.000 0.652 22 A CB -0.381 18.741 19.000 0.202 0.000 0.808 22 A HN 1.722 nan 8.150 nan 0.000 0.449 23 F N -4.446 115.553 119.950 0.081 0.000 2.715 23 F HA 0.811 5.338 4.527 -0.000 0.000 0.318 23 F C -0.603 175.341 175.800 0.241 0.000 1.141 23 F CA -1.211 56.872 58.000 0.139 0.000 0.950 23 F CB 0.869 39.957 39.000 0.145 0.000 1.374 23 F HN -0.253 nan 8.300 nan 0.000 0.477 24 S N 0.717 116.684 115.700 0.446 0.000 2.556 24 S HA 0.562 5.032 4.470 -0.001 0.000 0.271 24 S C -1.179 173.568 174.600 0.245 0.000 1.135 24 S CA -0.885 57.491 58.200 0.293 0.000 0.858 24 S CB 1.911 65.197 63.200 0.144 0.000 1.114 24 S HN 0.769 nan 8.310 nan 0.000 0.468 25 L N 3.036 124.204 121.223 -0.092 0.000 2.559 25 L HA 0.226 4.565 4.340 -0.001 0.000 0.274 25 L C 0.340 177.252 176.870 0.069 0.000 1.205 25 L CA 0.208 55.029 54.840 -0.033 0.000 0.907 25 L CB 0.207 42.092 42.059 -0.291 0.000 1.153 25 L HN 0.722 nan 8.230 nan 0.000 0.490 26 S N 2.735 118.430 115.700 -0.008 0.000 2.647 26 S HA 0.744 5.214 4.470 -0.001 0.000 0.300 26 S C -0.169 173.996 174.600 -0.725 0.000 1.129 26 S CA -0.868 57.220 58.200 -0.186 0.000 1.029 26 S CB 1.805 64.964 63.200 -0.069 0.000 1.007 26 S HN 0.702 nan 8.310 nan 0.000 0.484 27 A N 4.192 126.572 122.820 -0.734 0.000 2.409 27 A HA 0.645 4.964 4.320 -0.001 0.000 0.246 27 A C -1.895 175.378 177.584 -0.518 0.000 1.099 27 A CA -0.988 50.471 52.037 -0.963 0.000 0.789 27 A CB -1.002 17.831 19.000 -0.279 0.000 1.053 27 A HN 0.756 nan 8.150 nan 0.000 0.503 28 P HA 0.156 nan 4.420 nan 0.000 0.272 28 P C -0.741 176.534 177.300 -0.041 0.000 1.230 28 P CA 0.062 63.092 63.100 -0.117 0.000 0.788 28 P CB 0.258 31.939 31.700 -0.031 0.000 0.949 29 H N 0.483 119.514 119.070 -0.064 0.000 2.767 29 H HA 0.391 4.947 4.556 -0.001 0.000 0.316 29 H C -0.916 174.399 175.328 -0.020 0.000 1.059 29 H CA 0.031 56.055 56.048 -0.039 0.000 1.461 29 H CB 0.298 30.042 29.762 -0.029 0.000 1.475 29 H HN 0.069 nan 8.280 nan 0.000 0.531 30 V N 7.896 127.472 119.914 -0.563 0.000 2.638 30 V HA 0.353 4.472 4.120 -0.001 0.000 0.306 30 V C -2.238 173.540 176.094 -0.527 0.000 1.052 30 V CA -2.047 60.020 62.300 -0.389 0.000 0.885 30 V CB 1.862 33.582 31.823 -0.171 0.000 0.999 30 V HN 0.872 nan 8.190 nan 0.000 0.424 31 P HA 0.556 nan 4.420 nan 0.000 0.269 31 P C 0.058 177.293 177.300 -0.109 0.000 1.209 31 P CA 0.942 63.954 63.100 -0.148 0.000 0.776 31 P CB 0.564 32.247 31.700 -0.027 0.000 0.876 32 G N 0.011 108.771 108.800 -0.066 0.000 2.423 32 G HA2 0.451 4.411 3.960 -0.001 0.000 0.684 32 G HA3 0.451 4.411 3.960 -0.001 0.000 0.684 32 G C -1.390 173.486 174.900 -0.039 0.000 1.309 32 G CA -0.288 44.785 45.100 -0.043 0.000 0.950 32 G HN 0.660 nan 8.290 nan 0.000 0.587 33 A N -1.387 121.417 122.820 -0.026 0.000 2.507 33 A HA 1.298 5.618 4.320 -0.001 0.000 0.284 33 A C 1.274 178.845 177.584 -0.022 0.000 1.281 33 A CA 1.126 53.151 52.037 -0.021 0.000 0.744 33 A CB 0.830 19.825 19.000 -0.009 0.000 1.332 33 A HN 3.130 nan 8.150 nan 0.000 0.454 34 G N -1.211 107.578 108.800 -0.018 0.000 2.584 34 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.229 34 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.229 34 G C -1.921 172.962 174.900 -0.028 0.000 1.320 34 G CA 0.114 45.202 45.100 -0.021 0.000 0.891 34 G HN 0.740 nan 8.290 nan 0.000 0.573 35 P HA 0.081 nan 4.420 nan 0.000 0.226 35 P C 2.165 179.436 177.300 -0.048 0.000 1.153 35 P CA 0.983 64.055 63.100 -0.046 0.000 0.777 35 P CB 0.013 31.681 31.700 -0.053 0.000 0.794 36 L N -0.847 120.352 121.223 -0.040 0.000 2.042 36 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 36 L C 2.091 178.940 176.870 -0.036 0.000 1.076 36 L CA 1.689 56.505 54.840 -0.039 0.000 0.749 36 L CB -0.611 41.425 42.059 -0.038 0.000 0.893 36 L HN -0.096 nan 8.230 nan 0.000 0.432 37 L N -1.628 119.574 121.223 -0.035 0.000 2.156 37 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 37 L C 2.411 179.271 176.870 -0.017 0.000 1.095 37 L CA 0.543 55.364 54.840 -0.032 0.000 0.770 37 L CB -0.484 41.556 42.059 -0.032 0.000 0.914 37 L HN 0.145 nan 8.230 nan 0.000 0.439 38 V N -0.258 119.644 119.914 -0.020 0.000 2.287 38 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 38 V C 2.486 178.614 176.094 0.058 0.000 1.053 38 V CA 1.943 64.242 62.300 -0.002 0.000 1.027 38 V CB -0.557 31.248 31.823 -0.030 0.000 0.646 38 V HN 0.419 nan 8.190 nan 0.000 0.447 39 Q N 0.202 119.997 119.800 -0.008 0.000 2.135 39 Q HA -0.177 4.163 4.340 -0.001 0.000 0.204 39 Q C 2.021 178.066 176.000 0.075 0.000 0.981 39 Q CA 2.184 57.989 55.803 0.004 0.000 0.856 39 Q CB -0.598 28.119 28.738 -0.035 0.000 0.902 39 Q HN 0.514 nan 8.270 nan 0.000 0.425 40 V N 0.083 120.027 119.914 0.051 0.000 2.343 40 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 40 V C 2.297 178.477 176.094 0.144 0.000 1.051 40 V CA 1.630 63.973 62.300 0.071 0.000 1.036 40 V CB -0.958 30.874 31.823 0.014 0.000 0.654 40 V HN 0.529 nan 8.190 nan 0.000 0.451 41 V N -2.770 117.214 119.914 0.116 0.000 2.591 41 V HA -0.160 3.960 4.120 -0.001 0.000 0.249 41 V C 2.209 178.411 176.094 0.180 0.000 1.053 41 V CA 1.307 63.719 62.300 0.186 0.000 1.068 41 V CB -1.125 30.727 31.823 0.048 0.000 0.689 41 V HN 0.430 nan 8.190 nan 0.000 0.462 42 Y N 2.021 122.269 120.300 -0.087 0.000 2.145 42 Y HA -0.148 4.401 4.550 -0.001 0.000 0.286 42 Y C 3.041 179.005 175.900 0.105 0.000 1.145 42 Y CA 2.489 60.527 58.100 -0.103 0.000 1.148 42 Y CB -0.373 37.955 38.460 -0.220 0.000 0.981 42 Y HN 0.279 nan 8.280 nan 0.000 0.507 43 S N -0.509 115.349 115.700 0.264 0.000 2.406 43 S HA -0.144 4.325 4.470 -0.001 0.000 0.228 43 S C 1.710 176.454 174.600 0.240 0.000 1.020 43 S CA 0.838 59.165 58.200 0.212 0.000 0.965 43 S CB -0.570 62.724 63.200 0.156 0.000 0.798 43 S HN 0.478 nan 8.310 nan 0.000 0.488 44 F N 1.778 121.831 119.950 0.171 0.000 2.146 44 F HA 0.032 4.559 4.527 -0.001 0.000 0.298 44 F C 1.473 177.354 175.800 0.136 0.000 1.096 44 F CA 0.956 59.042 58.000 0.142 0.000 1.275 44 F CB -0.540 38.540 39.000 0.135 0.000 1.008 44 F HN 0.153 nan 8.300 nan 0.000 0.480 45 F N 0.197 120.040 119.950 -0.177 0.000 2.546 45 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 45 F C 2.075 177.771 175.800 -0.174 0.000 1.120 45 F CA 0.569 58.410 58.000 -0.266 0.000 1.456 45 F CB -0.166 38.786 39.000 -0.080 0.000 1.088 45 F HN 0.066 nan 8.300 nan 0.000 0.572 46 Q N -0.786 119.050 119.800 0.059 0.000 2.392 46 Q HA 0.090 4.430 4.340 -0.001 0.000 0.203 46 Q C 0.876 176.868 176.000 -0.013 0.000 0.917 46 Q CA 0.154 55.986 55.803 0.048 0.000 0.939 46 Q CB 0.364 29.160 28.738 0.098 0.000 1.063 46 Q HN 0.135 nan 8.270 nan 0.000 0.516 47 S N 1.194 116.836 115.700 -0.097 0.000 2.586 47 S HA 0.209 4.679 4.470 -0.001 0.000 0.274 47 S C -1.799 172.727 174.600 -0.124 0.000 1.281 47 S CA -1.557 56.594 58.200 -0.081 0.000 1.035 47 S CB 1.039 64.208 63.200 -0.052 0.000 0.962 47 S HN -0.118 nan 8.310 nan 0.000 0.512 48 P HA -0.012 nan 4.420 nan 0.000 0.225 48 P C 0.781 178.046 177.300 -0.059 0.000 1.148 48 P CA 0.707 63.785 63.100 -0.036 0.000 0.779 48 P CB 0.050 31.752 31.700 0.002 0.000 0.780 49 N N -0.278 118.386 118.700 -0.059 0.000 2.309 49 N HA -0.121 4.619 4.740 -0.001 0.000 0.182 49 N C 1.501 176.962 175.510 -0.082 0.000 1.018 49 N CA 1.242 54.297 53.050 0.008 0.000 0.876 49 N CB -0.630 37.961 38.487 0.173 0.000 0.972 49 N HN 0.269 nan 8.380 nan 0.000 0.434 50 M N -0.892 118.415 119.600 -0.489 0.000 2.213 50 M HA -0.011 4.469 4.480 -0.001 0.000 0.263 50 M C 2.340 178.563 176.300 -0.129 0.000 1.062 50 M CA 1.338 56.267 55.300 -0.619 0.000 1.105 50 M CB -1.147 30.724 32.600 -1.215 0.000 1.385 50 M HN 0.082 nan 8.290 nan 0.000 0.417 51 C N -0.079 119.187 119.300 -0.057 0.000 2.466 51 C HA 0.064 4.523 4.460 -0.001 0.000 0.278 51 C C 2.618 177.579 174.990 -0.049 0.000 1.288 51 C CA 0.655 59.674 59.018 0.002 0.000 1.722 51 C CB -1.244 26.504 27.740 0.012 0.000 2.017 51 C HN 0.744 nan 8.230 nan 0.000 0.488 52 L N 1.178 122.389 121.223 -0.021 0.000 2.046 52 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 52 L C 2.589 179.474 176.870 0.026 0.000 1.077 52 L CA 2.156 56.993 54.840 -0.005 0.000 0.747 52 L CB -1.146 40.920 42.059 0.011 0.000 0.896 52 L HN 0.489 nan 8.230 nan 0.000 0.432 53 Q N -0.964 118.881 119.800 0.074 0.000 2.084 53 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 53 Q C 2.115 178.199 176.000 0.139 0.000 0.978 53 Q CA 1.801 57.681 55.803 0.127 0.000 0.844 53 Q CB -0.154 28.722 28.738 0.229 0.000 0.898 53 Q HN 0.663 nan 8.270 nan 0.000 0.426 54 A N 0.542 123.447 122.820 0.140 0.000 1.877 54 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 54 A C 2.029 179.648 177.584 0.057 0.000 1.186 54 A CA 1.159 53.314 52.037 0.197 0.000 0.620 54 A CB -0.685 18.378 19.000 0.105 0.000 0.822 54 A HN 0.416 nan 8.150 nan 0.000 0.443 55 L N -0.675 120.520 121.223 -0.046 0.000 2.017 55 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 55 L C 2.838 179.696 176.870 -0.019 0.000 1.073 55 L CA 1.819 56.625 54.840 -0.057 0.000 0.745 55 L CB -0.883 41.126 42.059 -0.084 0.000 0.894 55 L HN 0.364 nan 8.230 nan 0.000 0.432 56 T N -1.049 113.501 114.554 -0.007 0.000 2.720 56 T HA -0.255 4.095 4.350 -0.001 0.000 0.268 56 T C 1.861 176.541 174.700 -0.033 0.000 1.037 56 T CA 1.342 63.436 62.100 -0.010 0.000 1.144 56 T CB -0.234 68.637 68.868 0.004 0.000 0.864 56 T HN 0.383 nan 8.240 nan 0.000 0.444 57 Q N -0.102 119.674 119.800 -0.039 0.000 2.167 57 Q HA -0.006 4.334 4.340 -0.001 0.000 0.202 57 Q C 2.167 177.994 176.000 -0.288 0.000 0.970 57 Q CA 0.743 56.424 55.803 -0.203 0.000 0.855 57 Q CB -0.216 28.431 28.738 -0.151 0.000 0.911 57 Q HN 0.301 nan 8.270 nan 0.000 0.438 58 L N 1.054 122.226 121.223 -0.085 0.000 2.005 58 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 58 L C 2.012 178.914 176.870 0.054 0.000 1.072 58 L CA 1.761 56.601 54.840 0.000 0.000 0.744 58 L CB -0.618 41.465 42.059 0.039 0.000 0.895 58 L HN 0.175 nan 8.230 nan 0.000 0.433 59 E N -0.778 119.439 120.200 0.028 0.000 2.058 59 E HA -0.301 4.049 4.350 -0.001 0.000 0.194 59 E C 1.776 178.389 176.600 0.021 0.000 0.997 59 E CA 1.535 57.953 56.400 0.030 0.000 0.801 59 E CB -0.155 29.545 29.700 -0.000 0.000 0.746 59 E HN 0.477 nan 8.360 nan 0.000 0.450 60 D N -0.323 120.068 120.400 -0.015 0.000 2.144 60 D HA -0.192 4.448 4.640 -0.001 0.000 0.199 60 D C 1.687 177.990 176.300 0.006 0.000 0.984 60 D CA 0.871 54.853 54.000 -0.030 0.000 0.834 60 D CB -0.075 40.682 40.800 -0.072 0.000 0.955 60 D HN 0.176 nan 8.370 nan 0.000 0.465 61 Y N 0.284 120.531 120.300 -0.088 0.000 2.286 61 Y HA 0.055 4.605 4.550 -0.001 0.000 0.293 61 Y C 1.985 177.965 175.900 0.133 0.000 1.124 61 Y CA 0.998 59.117 58.100 0.031 0.000 1.178 61 Y CB -0.064 38.359 38.460 -0.062 0.000 1.010 61 Y HN -0.014 nan 8.280 nan 0.000 0.536 62 I N 0.263 120.978 120.570 0.241 0.000 2.127 62 I HA -0.373 3.796 4.170 -0.001 0.000 0.241 62 I C 2.311 178.458 176.117 0.050 0.000 1.075 62 I CA 1.744 63.154 61.300 0.185 0.000 1.334 62 I CB -0.433 37.683 38.000 0.193 0.000 1.040 62 I HN 0.100 nan 8.210 nan 0.000 0.405 63 K N 0.563 120.966 120.400 0.004 0.000 2.152 63 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 63 K C 2.005 178.530 176.600 -0.125 0.000 1.048 63 K CA 1.306 57.563 56.287 -0.050 0.000 0.933 63 K CB -0.045 32.425 32.500 -0.050 0.000 0.721 63 K HN 0.333 nan 8.250 nan 0.000 0.447 64 K N -1.055 119.219 120.400 -0.209 0.000 2.334 64 K HA 0.003 4.323 4.320 -0.001 0.000 0.195 64 K C 1.026 177.181 176.600 -0.742 0.000 1.045 64 K CA 0.787 56.804 56.287 -0.451 0.000 1.004 64 K CB 0.355 32.554 32.500 -0.502 0.000 0.837 64 K HN 0.264 nan 8.250 nan 0.000 0.510 65 H N -1.526 117.380 119.070 -0.272 0.000 3.266 65 H HA 0.227 4.782 4.556 -0.000 0.000 0.246 65 H C -0.022 175.258 175.328 -0.081 0.000 0.998 65 H CA 0.338 56.237 56.048 -0.248 0.000 1.152 65 H CB 1.822 31.265 29.762 -0.531 0.000 1.466 65 H HN 0.219 nan 8.280 nan 0.000 0.481 66 G N 0.339 109.175 108.800 0.060 0.000 3.014 66 G HA2 0.145 4.104 3.960 -0.001 0.000 0.683 66 G HA3 0.145 4.104 3.960 -0.001 0.000 0.683 66 G C 0.583 175.578 174.900 0.158 0.000 1.271 66 G CA -0.283 44.870 45.100 0.088 0.000 0.843 66 G HN 0.402 nan 8.290 nan 0.000 0.612 67 A N 1.223 124.142 122.820 0.164 0.000 1.969 67 A HA 0.229 4.549 4.320 -0.001 0.000 0.218 67 A C 2.575 180.316 177.584 0.261 0.000 1.169 67 A CA 2.841 55.039 52.037 0.268 0.000 0.635 67 A CB -0.379 18.763 19.000 0.237 0.000 0.810 67 A HN 2.260 nan 8.150 nan 0.000 0.445 68 S N -0.550 115.256 115.700 0.176 0.000 2.575 68 S HA 0.047 4.517 4.470 -0.001 0.000 0.215 68 S C 0.583 175.254 174.600 0.118 0.000 0.966 68 S CA 0.043 58.329 58.200 0.143 0.000 0.911 68 S CB -0.627 62.640 63.200 0.112 0.000 0.780 68 S HN 0.447 nan 8.310 nan 0.000 0.514 69 N N 4.162 122.938 118.700 0.128 0.000 2.411 69 N HA 0.118 4.857 4.740 -0.001 0.000 0.265 69 N C -1.318 174.260 175.510 0.114 0.000 1.266 69 N CA -1.598 51.525 53.050 0.122 0.000 0.889 69 N CB 0.827 39.404 38.487 0.151 0.000 1.069 69 N HN 0.056 nan 8.380 nan 0.000 0.476 70 P HA -0.211 nan 4.420 nan 0.000 0.216 70 P C 1.449 178.784 177.300 0.059 0.000 1.150 70 P CA 0.821 63.959 63.100 0.064 0.000 0.843 70 P CB 0.262 31.991 31.700 0.048 0.000 0.787 71 L N -0.383 120.887 121.223 0.079 0.000 2.072 71 L HA -0.066 4.274 4.340 -0.001 0.000 0.205 71 L C 2.263 179.176 176.870 0.072 0.000 1.079 71 L CA 2.098 56.977 54.840 0.066 0.000 0.752 71 L CB -1.643 40.468 42.059 0.087 0.000 0.906 71 L HN -0.083 nan 8.230 nan 0.000 0.436 72 T N -0.035 114.645 114.554 0.210 0.000 2.699 72 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 72 T C 1.930 176.667 174.700 0.061 0.000 1.036 72 T CA 2.034 64.281 62.100 0.246 0.000 1.147 72 T CB -0.371 68.710 68.868 0.355 0.000 0.862 72 T HN 0.294 nan 8.240 nan 0.000 0.446 73 L N 0.397 121.644 121.223 0.040 0.000 2.109 73 L HA -0.077 4.263 4.340 -0.001 0.000 0.207 73 L C 2.931 179.790 176.870 -0.018 0.000 1.086 73 L CA 1.182 56.006 54.840 -0.028 0.000 0.760 73 L CB -0.526 41.534 42.059 0.002 0.000 0.910 73 L HN 0.305 nan 8.230 nan 0.000 0.437 74 Q N 0.049 119.840 119.800 -0.015 0.000 2.084 74 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 74 Q C 2.330 178.293 176.000 -0.063 0.000 0.978 74 Q CA 1.485 57.265 55.803 -0.038 0.000 0.844 74 Q CB -0.044 28.666 28.738 -0.047 0.000 0.898 74 Q HN 0.541 nan 8.270 nan 0.000 0.426 75 I N 0.221 120.725 120.570 -0.110 0.000 2.252 75 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 75 I C 2.107 178.167 176.117 -0.095 0.000 1.102 75 I CA 0.975 62.167 61.300 -0.179 0.000 1.385 75 I CB -0.296 37.492 38.000 -0.354 0.000 1.064 75 I HN 0.201 nan 8.210 nan 0.000 0.414 76 I N 0.230 120.770 120.570 -0.050 0.000 2.127 76 I HA -0.341 3.828 4.170 -0.001 0.000 0.241 76 I C 2.834 179.017 176.117 0.110 0.000 1.075 76 I CA 1.686 62.983 61.300 -0.005 0.000 1.334 76 I CB -0.430 37.502 38.000 -0.113 0.000 1.040 76 I HN 0.189 nan 8.210 nan 0.000 0.405 77 S N -0.130 115.656 115.700 0.144 0.000 2.356 77 S HA -0.199 4.271 4.470 -0.001 0.000 0.223 77 S C 2.116 176.793 174.600 0.128 0.000 1.032 77 S CA 2.294 60.627 58.200 0.222 0.000 1.005 77 S CB -0.410 62.848 63.200 0.096 0.000 0.867 77 S HN 0.451 nan 8.310 nan 0.000 0.449 78 T N 2.346 116.941 114.554 0.068 0.000 2.674 78 T HA -0.053 4.297 4.350 -0.001 0.000 0.265 78 T C 1.726 176.552 174.700 0.211 0.000 1.039 78 T CA 1.598 63.762 62.100 0.107 0.000 1.150 78 T CB -0.696 68.192 68.868 0.034 0.000 0.864 78 T HN 0.556 nan 8.240 nan 0.000 0.427 79 N N 0.673 119.430 118.700 0.094 0.000 2.084 79 N HA -0.032 4.708 4.740 -0.001 0.000 0.190 79 N C 1.945 177.672 175.510 0.361 0.000 1.030 79 N CA 1.074 54.208 53.050 0.140 0.000 0.849 79 N CB -0.265 38.169 38.487 -0.089 0.000 1.012 79 N HN 0.288 nan 8.380 nan 0.000 0.423 80 I N 1.024 121.746 120.570 0.254 0.000 2.163 80 I HA -0.213 3.957 4.170 -0.001 0.000 0.243 80 I C 2.618 178.901 176.117 0.278 0.000 1.085 80 I CA 1.228 62.683 61.300 0.259 0.000 1.347 80 I CB -0.772 37.404 38.000 0.294 0.000 1.044 80 I HN 0.242 nan 8.210 nan 0.000 0.408 81 G N -0.204 108.733 108.800 0.228 0.000 2.469 81 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.219 81 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.219 81 G C 1.559 176.375 174.900 -0.140 0.000 1.150 81 G CA 0.723 45.852 45.100 0.049 0.000 0.763 81 G HN 0.305 nan 8.290 nan 0.000 0.561 82 Y N -0.275 119.993 120.300 -0.053 0.000 2.165 82 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 82 Y C 2.553 178.268 175.900 -0.308 0.000 1.155 82 Y CA 1.540 59.506 58.100 -0.224 0.000 1.164 82 Y CB -0.300 38.110 38.460 -0.084 0.000 0.978 82 Y HN 0.219 nan 8.280 nan 0.000 0.513 83 F N -1.943 118.033 119.950 0.043 0.000 2.186 83 F HA -0.255 4.272 4.527 -0.001 0.000 0.299 83 F C 2.502 178.220 175.800 -0.137 0.000 1.090 83 F CA 0.997 59.014 58.000 0.028 0.000 1.307 83 F CB -0.722 38.328 39.000 0.084 0.000 1.019 83 F HN 0.062 nan 8.300 nan 0.000 0.489 84 C N -0.327 118.911 119.300 -0.104 0.000 2.425 84 C HA -0.181 4.279 4.460 -0.001 0.000 0.277 84 C C 2.634 177.265 174.990 -0.597 0.000 1.280 84 C CA 1.509 60.315 59.018 -0.352 0.000 1.744 84 C CB -1.374 26.060 27.740 -0.511 0.000 1.989 84 C HN 0.546 nan 8.230 nan 0.000 0.491 85 N N 0.960 119.182 118.700 -0.798 0.000 2.142 85 N HA -0.072 4.668 4.740 -0.001 0.000 0.186 85 N C 1.698 177.066 175.510 -0.236 0.000 1.023 85 N CA 1.754 54.504 53.050 -0.500 0.000 0.852 85 N CB -0.219 37.992 38.487 -0.460 0.000 0.998 85 N HN 0.402 nan 8.380 nan 0.000 0.424 86 A N -0.076 122.583 122.820 -0.268 0.000 1.902 86 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 86 A C 2.028 179.581 177.584 -0.052 0.000 1.181 86 A CA 1.975 53.921 52.037 -0.151 0.000 0.623 86 A CB -0.994 17.921 19.000 -0.142 0.000 0.818 86 A HN 0.518 nan 8.150 nan 0.000 0.443 87 D N -1.247 119.126 120.400 -0.044 0.000 2.178 87 D HA -0.143 4.497 4.640 -0.001 0.000 0.202 87 D C 2.138 178.453 176.300 0.026 0.000 0.974 87 D CA 1.164 55.170 54.000 0.010 0.000 0.841 87 D CB -0.047 40.768 40.800 0.025 0.000 0.953 87 D HN 0.434 nan 8.370 nan 0.000 0.478 88 R N 0.106 120.616 120.500 0.017 0.000 2.083 88 R HA -0.144 4.195 4.340 -0.001 0.000 0.237 88 R C 1.706 178.057 176.300 0.085 0.000 1.137 88 R CA 1.507 57.647 56.100 0.066 0.000 0.951 88 R CB -0.095 30.273 30.300 0.113 0.000 0.851 88 R HN 0.177 nan 8.270 nan 0.000 0.434 89 N N 0.641 119.397 118.700 0.092 0.000 2.166 89 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 89 N C 1.785 177.370 175.510 0.126 0.000 1.019 89 N CA 1.127 54.272 53.050 0.159 0.000 0.856 89 N CB -0.173 38.374 38.487 0.101 0.000 0.993 89 N HN 0.272 nan 8.380 nan 0.000 0.426 90 L N -0.015 121.246 121.223 0.063 0.000 2.109 90 L HA -0.046 4.293 4.340 -0.001 0.000 0.207 90 L C 2.120 179.021 176.870 0.052 0.000 1.086 90 L CA 0.482 55.354 54.840 0.052 0.000 0.760 90 L CB -0.146 41.940 42.059 0.044 0.000 0.910 90 L HN -0.044 nan 8.230 nan 0.000 0.437 91 V N -0.251 119.690 119.914 0.046 0.000 2.379 91 V HA -0.215 3.905 4.120 -0.001 0.000 0.245 91 V C 2.129 178.217 176.094 -0.011 0.000 1.044 91 V CA 1.386 63.704 62.300 0.029 0.000 1.036 91 V CB -0.188 31.658 31.823 0.037 0.000 0.664 91 V HN 0.344 nan 8.190 nan 0.000 0.453 92 L N -0.964 120.238 121.223 -0.035 0.000 2.492 92 L HA 0.070 4.409 4.340 -0.001 0.000 0.223 92 L C 0.296 176.875 176.870 -0.484 0.000 1.132 92 L CA 0.746 55.466 54.840 -0.200 0.000 0.850 92 L CB -0.178 41.778 42.059 -0.171 0.000 0.966 92 L HN 0.458 nan 8.230 nan 0.000 0.454 93 H N -1.632 117.441 119.070 0.006 0.000 2.488 93 H HA 0.267 4.822 4.556 -0.001 0.000 0.237 93 H C -2.440 172.874 175.328 -0.023 0.000 1.395 93 H CA -1.760 54.278 56.048 -0.017 0.000 1.491 93 H CB 0.402 30.120 29.762 -0.073 0.000 1.567 93 H HN -0.109 nan 8.280 nan 0.000 0.508 94 P HA 0.070 nan 4.420 nan 0.000 0.268 94 P C 1.180 178.510 177.300 0.049 0.000 1.208 94 P CA 0.892 64.020 63.100 0.047 0.000 0.777 94 P CB 0.771 32.491 31.700 0.034 0.000 0.875 95 G N 1.054 109.881 108.800 0.044 0.000 2.166 95 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 95 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 95 G C 0.250 175.168 174.900 0.032 0.000 0.986 95 G CA 0.476 45.599 45.100 0.039 0.000 0.683 95 G HN 0.699 nan 8.290 nan 0.000 0.527 96 I N -1.027 119.557 120.570 0.023 0.000 2.934 96 I HA 0.801 4.971 4.170 -0.001 0.000 0.315 96 I C 0.738 176.872 176.117 0.028 0.000 0.997 96 I CA -0.387 60.912 61.300 -0.002 0.000 1.184 96 I CB 1.637 39.587 38.000 -0.083 0.000 1.400 96 I HN 0.341 nan 8.210 nan 0.000 0.549 97 S N 2.781 118.514 115.700 0.055 0.000 2.545 97 S HA 0.218 4.688 4.470 -0.001 0.000 0.275 97 S C 1.030 175.699 174.600 0.115 0.000 1.299 97 S CA -0.711 57.563 58.200 0.124 0.000 1.048 97 S CB 1.538 64.879 63.200 0.236 0.000 0.938 97 S HN 0.582 nan 8.310 nan 0.000 0.496 98 V N 3.041 123.033 119.914 0.130 0.000 2.370 98 V HA -0.234 3.886 4.120 -0.001 0.000 0.252 98 V C 1.919 178.112 176.094 0.165 0.000 1.068 98 V CA 2.492 64.872 62.300 0.133 0.000 1.061 98 V CB -1.615 30.290 31.823 0.137 0.000 0.656 98 V HN 0.986 nan 8.190 nan 0.000 0.455 99 Y N 1.369 121.681 120.300 0.020 0.000 2.097 99 Y HA -0.259 4.291 4.550 -0.001 0.000 0.282 99 Y C 2.516 178.386 175.900 -0.049 0.000 1.152 99 Y CA 2.206 60.160 58.100 -0.243 0.000 1.136 99 Y CB -0.295 37.684 38.460 -0.802 0.000 0.975 99 Y HN 0.291 nan 8.280 nan 0.000 0.498 100 D N 0.050 120.556 120.400 0.177 0.000 2.218 100 D HA -0.158 4.481 4.640 -0.001 0.000 0.204 100 D C 2.184 178.450 176.300 -0.057 0.000 0.976 100 D CA 1.230 55.292 54.000 0.103 0.000 0.853 100 D CB -0.398 40.447 40.800 0.076 0.000 0.939 100 D HN 0.522 nan 8.370 nan 0.000 0.481 101 A N 0.198 122.982 122.820 -0.061 0.000 1.898 101 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 101 A C 2.108 179.673 177.584 -0.032 0.000 1.181 101 A CA 0.954 52.947 52.037 -0.072 0.000 0.620 101 A CB -0.952 18.035 19.000 -0.021 0.000 0.819 101 A HN 0.317 nan 8.150 nan 0.000 0.442 102 Y N -0.773 119.411 120.300 -0.194 0.000 2.439 102 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 102 Y C 1.983 177.583 175.900 -0.500 0.000 1.130 102 Y CA 1.742 59.636 58.100 -0.343 0.000 1.254 102 Y CB 0.117 38.368 38.460 -0.349 0.000 1.000 102 Y HN 0.491 nan 8.280 nan 0.000 0.554 103 H N -2.100 116.898 119.070 -0.121 0.000 2.893 103 H HA 0.050 4.606 4.556 -0.001 0.000 0.270 103 H C -0.273 175.080 175.328 0.042 0.000 1.095 103 H CA -0.350 55.622 56.048 -0.127 0.000 1.186 103 H CB -0.020 29.509 29.762 -0.389 0.000 1.562 103 H HN 0.030 nan 8.280 nan 0.000 0.536 104 F N 2.719 122.640 119.950 -0.049 0.000 2.569 104 F HA 0.026 4.553 4.527 -0.001 0.000 0.395 104 F C 1.455 177.217 175.800 -0.064 0.000 1.028 104 F CA -0.376 57.593 58.000 -0.051 0.000 1.158 104 F CB 0.420 39.375 39.000 -0.075 0.000 1.023 104 F HN 0.108 nan 8.300 nan 0.000 0.547 105 A N 5.000 127.754 122.820 -0.110 0.000 2.119 105 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 105 A C 1.103 178.568 177.584 -0.198 0.000 1.153 105 A CA 0.745 52.704 52.037 -0.129 0.000 0.692 105 A CB -0.251 18.693 19.000 -0.093 0.000 0.799 105 A HN 0.585 nan 8.150 nan 0.000 0.458 106 K N 1.078 121.268 120.400 -0.351 0.000 2.463 106 K HA 0.417 4.737 4.320 -0.001 0.000 0.255 106 K C -3.055 173.410 176.600 -0.225 0.000 0.942 106 K CA -2.076 54.045 56.287 -0.277 0.000 0.814 106 K CB 1.787 34.110 32.500 -0.294 0.000 1.122 106 K HN 0.012 nan 8.250 nan 0.000 0.425 107 P HA 0.101 nan 4.420 nan 0.000 0.274 107 P C -0.761 176.480 177.300 -0.099 0.000 1.231 107 P CA -0.464 62.585 63.100 -0.084 0.000 0.790 107 P CB 0.870 32.544 31.700 -0.042 0.000 0.951 108 A N 3.640 126.398 122.820 -0.104 0.000 2.546 108 A HA 0.194 4.514 4.320 -0.001 0.000 0.243 108 A C -1.310 176.164 177.584 -0.184 0.000 1.063 108 A CA -0.673 51.291 52.037 -0.123 0.000 0.757 108 A CB -0.919 18.026 19.000 -0.092 0.000 0.991 108 A HN 0.392 nan 8.150 nan 0.000 0.503 109 P HA -0.111 nan 4.420 nan 0.000 0.223 109 P C 1.390 178.267 177.300 -0.706 0.000 1.151 109 P CA 1.641 64.354 63.100 -0.644 0.000 0.787 109 P CB 0.186 31.270 31.700 -1.028 0.000 0.788 110 S N -1.867 113.604 115.700 -0.382 0.000 2.593 110 S HA 0.030 4.500 4.470 -0.001 0.000 0.217 110 S C 1.443 175.995 174.600 -0.080 0.000 0.966 110 S CA 0.251 58.368 58.200 -0.137 0.000 0.914 110 S CB -0.594 62.627 63.200 0.035 0.000 0.776 110 S HN 0.034 nan 8.310 nan 0.000 0.523 111 Q N 0.264 120.005 119.800 -0.097 0.000 2.179 111 Q HA 0.252 4.591 4.340 -0.001 0.000 0.213 111 Q C -0.808 175.156 176.000 -0.061 0.000 0.833 111 Q CA -0.349 55.411 55.803 -0.072 0.000 0.990 111 Q CB 0.094 28.787 28.738 -0.075 0.000 1.132 111 Q HN 0.754 nan 8.270 nan 0.000 0.493 112 Y N 2.085 122.287 120.300 -0.164 0.000 2.717 112 Y HA -0.022 4.528 4.550 -0.000 0.000 0.330 112 Y C -0.344 175.498 175.900 -0.095 0.000 1.217 112 Y CA 0.150 58.170 58.100 -0.134 0.000 1.506 112 Y CB 0.473 38.842 38.460 -0.152 0.000 1.268 112 Y HN -0.059 nan 8.280 nan 0.000 0.561 113 D N 5.177 125.103 120.400 -0.790 0.000 2.462 113 D HA 0.076 4.716 4.640 -0.001 0.000 0.245 113 D C 0.110 175.963 176.300 -0.745 0.000 1.122 113 D CA -0.474 53.194 54.000 -0.553 0.000 0.864 113 D CB 0.360 40.964 40.800 -0.327 0.000 1.098 113 D HN 0.585 nan 8.370 nan 0.000 0.541 114 Y N 4.612 124.584 120.300 -0.546 0.000 2.114 114 Y HA -0.165 4.385 4.550 -0.001 0.000 0.284 114 Y C 1.908 177.696 175.900 -0.187 0.000 1.143 114 Y CA 1.444 59.373 58.100 -0.286 0.000 1.135 114 Y CB 0.187 38.568 38.460 -0.131 0.000 0.980 114 Y HN 0.352 nan 8.280 nan 0.000 0.499 115 R N 0.070 120.502 120.500 -0.114 0.000 2.113 115 R HA -0.185 4.154 4.340 -0.001 0.000 0.244 115 R C 2.528 178.704 176.300 -0.207 0.000 1.142 115 R CA 1.811 57.837 56.100 -0.124 0.000 0.953 115 R CB -1.509 28.758 30.300 -0.055 0.000 0.860 115 R HN 0.546 nan 8.270 nan 0.000 0.438 116 S N -1.228 114.336 115.700 -0.227 0.000 2.503 116 S HA 0.085 4.555 4.470 -0.001 0.000 0.217 116 S C 1.821 176.285 174.600 -0.225 0.000 0.999 116 S CA 0.171 58.253 58.200 -0.197 0.000 0.914 116 S CB 0.240 63.342 63.200 -0.163 0.000 0.782 116 S HN 0.186 nan 8.310 nan 0.000 0.520 117 M N 2.148 121.554 119.600 -0.324 0.000 2.491 117 M HA 0.233 4.713 4.480 -0.001 0.000 0.259 117 M C 0.368 176.564 176.300 -0.173 0.000 1.163 117 M CA -0.221 54.923 55.300 -0.261 0.000 1.109 117 M CB 0.102 32.471 32.600 -0.385 0.000 1.353 117 M HN 0.395 nan 8.290 nan 0.000 0.500 118 N N 2.316 120.820 118.700 -0.327 0.000 2.353 118 N HA 0.026 4.766 4.740 -0.001 0.000 0.248 118 N C -0.946 174.485 175.510 -0.132 0.000 1.240 118 N CA 0.780 53.665 53.050 -0.274 0.000 0.862 118 N CB 0.753 38.739 38.487 -0.836 0.000 1.086 118 N HN 0.225 nan 8.380 nan 0.000 0.453 119 M N 0.855 120.445 119.600 -0.017 0.000 2.602 119 M HA 0.210 4.689 4.480 -0.001 0.000 0.312 119 M C 1.354 177.608 176.300 -0.077 0.000 1.181 119 M CA -0.868 54.414 55.300 -0.030 0.000 0.910 119 M CB 2.608 35.222 32.600 0.023 0.000 1.723 119 M HN 0.592 nan 8.290 nan 0.000 0.459 120 K N 1.039 121.390 120.400 -0.081 0.000 2.097 120 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 120 K C 0.577 177.163 176.600 -0.023 0.000 1.049 120 K CA 1.352 57.586 56.287 -0.090 0.000 0.933 120 K CB 0.321 32.793 32.500 -0.047 0.000 0.717 120 K HN 0.660 nan 8.250 nan 0.000 0.442 121 Q N 1.024 120.835 119.800 0.018 0.000 2.267 121 Q HA 0.219 4.559 4.340 -0.001 0.000 0.255 121 Q C -1.002 175.049 176.000 0.085 0.000 0.923 121 Q CA -0.288 55.548 55.803 0.055 0.000 0.925 121 Q CB 0.978 29.743 28.738 0.045 0.000 1.195 121 Q HN 0.167 nan 8.270 nan 0.000 0.417 122 M N 1.337 121.001 119.600 0.106 0.000 2.578 122 M HA 0.200 4.679 4.480 -0.001 0.000 0.321 122 M C 1.073 177.426 176.300 0.089 0.000 1.182 122 M CA -0.475 54.887 55.300 0.103 0.000 0.965 122 M CB 1.971 34.631 32.600 0.101 0.000 1.694 122 M HN 0.808 nan 8.290 nan 0.000 0.461 123 S N 0.132 115.874 115.700 0.070 0.000 2.436 123 S HA 0.079 4.548 4.470 -0.001 0.000 0.228 123 S C 1.417 176.073 174.600 0.094 0.000 1.014 123 S CA 0.814 59.058 58.200 0.074 0.000 0.950 123 S CB -0.314 62.923 63.200 0.062 0.000 0.784 123 S HN 1.192 nan 8.310 nan 0.000 0.504 124 G N 1.385 110.244 108.800 0.099 0.000 2.179 124 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 124 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 124 G C 0.177 175.156 174.900 0.131 0.000 0.977 124 G CA 0.298 45.493 45.100 0.159 0.000 0.641 124 G HN 0.619 nan 8.290 nan 0.000 0.533 125 N N -0.119 118.634 118.700 0.089 0.000 2.322 125 N HA 0.347 5.087 4.740 -0.001 0.000 0.270 125 N C 2.315 177.870 175.510 0.075 0.000 1.286 125 N CA 0.522 53.621 53.050 0.082 0.000 0.948 125 N CB 1.019 39.548 38.487 0.070 0.000 1.164 125 N HN 0.612 nan 8.380 nan 0.000 0.551 126 V N -1.252 118.702 119.914 0.067 0.000 2.594 126 V HA -0.166 3.953 4.120 -0.001 0.000 0.253 126 V C 2.022 178.178 176.094 0.103 0.000 1.069 126 V CA 2.303 64.640 62.300 0.062 0.000 1.082 126 V CB -1.699 30.136 31.823 0.020 0.000 0.680 126 V HN 0.794 nan 8.190 nan 0.000 0.469 127 T N -2.525 112.108 114.554 0.132 0.000 3.007 127 T HA -0.151 4.199 4.350 -0.001 0.000 0.270 127 T C 1.716 176.511 174.700 0.158 0.000 1.107 127 T CA 1.705 63.967 62.100 0.270 0.000 1.118 127 T CB -0.970 68.006 68.868 0.180 0.000 0.889 127 T HN 0.562 nan 8.240 nan 0.000 0.506 128 T N 2.779 117.334 114.554 0.002 0.000 2.777 128 T HA -0.004 4.345 4.350 -0.001 0.000 0.266 128 T C -0.538 173.977 174.700 -0.308 0.000 1.040 128 T CA 1.161 63.156 62.100 -0.175 0.000 1.141 128 T CB -1.287 67.412 68.868 -0.282 0.000 0.868 128 T HN 0.390 nan 8.240 nan 0.000 0.444 129 P HA -0.058 nan 4.420 nan 0.000 0.216 129 P C 1.466 178.674 177.300 -0.154 0.000 1.157 129 P CA 1.109 64.112 63.100 -0.162 0.000 0.880 129 P CB -0.259 31.417 31.700 -0.041 0.000 0.791 130 I N -1.673 118.790 120.570 -0.178 0.000 2.394 130 I HA -0.143 4.027 4.170 -0.001 0.000 0.251 130 I C 2.062 178.079 176.117 -0.168 0.000 1.136 130 I CA 1.177 62.342 61.300 -0.225 0.000 1.425 130 I CB -0.746 36.958 38.000 -0.493 0.000 1.079 130 I HN -0.155 nan 8.210 nan 0.000 0.425 131 V N 1.350 121.176 119.914 -0.147 0.000 2.548 131 V HA -0.172 3.947 4.120 -0.001 0.000 0.249 131 V C 2.817 178.655 176.094 -0.426 0.000 1.055 131 V CA 1.668 63.832 62.300 -0.227 0.000 1.065 131 V CB -0.890 30.850 31.823 -0.137 0.000 0.681 131 V HN 0.447 nan 8.190 nan 0.000 0.462 132 A N -0.010 122.622 122.820 -0.313 0.000 1.933 132 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 132 A C 2.158 179.483 177.584 -0.432 0.000 1.175 132 A CA 1.879 53.715 52.037 -0.335 0.000 0.628 132 A CB -0.525 18.271 19.000 -0.340 0.000 0.814 132 A HN 0.424 nan 8.150 nan 0.000 0.444 133 L N -0.163 120.910 121.223 -0.250 0.000 2.017 133 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 133 L C 2.800 179.545 176.870 -0.208 0.000 1.073 133 L CA 2.079 56.849 54.840 -0.117 0.000 0.745 133 L CB -0.989 41.019 42.059 -0.085 0.000 0.894 133 L HN 0.403 nan 8.230 nan 0.000 0.432 134 A N -0.859 121.781 122.820 -0.301 0.000 1.909 134 A HA -0.377 3.943 4.320 -0.001 0.000 0.221 134 A C 2.171 179.594 177.584 -0.267 0.000 1.223 134 A CA 2.584 54.421 52.037 -0.334 0.000 0.658 134 A CB -1.417 17.522 19.000 -0.101 0.000 0.831 134 A HN 0.753 nan 8.150 nan 0.000 0.462 135 H N -3.966 115.040 119.070 -0.106 0.000 2.495 135 H HA -0.021 4.535 4.556 -0.001 0.000 0.287 135 H C 1.869 177.099 175.328 -0.163 0.000 1.033 135 H CA 1.125 57.063 56.048 -0.183 0.000 1.307 135 H CB -0.094 29.332 29.762 -0.559 0.000 1.401 135 H HN 0.745 nan 8.280 nan 0.000 0.555 136 Y N 1.369 121.677 120.300 0.014 0.000 2.130 136 Y HA -0.163 4.387 4.550 -0.000 0.000 0.287 136 Y C 2.033 177.904 175.900 -0.047 0.000 1.124 136 Y CA 1.126 59.336 58.100 0.183 0.000 1.118 136 Y CB -0.377 38.284 38.460 0.335 0.000 0.994 136 Y HN 0.015 nan 8.280 nan 0.000 0.497 137 L N -1.147 119.946 121.223 -0.217 0.000 2.013 137 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 137 L C 1.746 178.275 176.870 -0.569 0.000 1.073 137 L CA 1.607 56.049 54.840 -0.663 0.000 0.753 137 L CB -0.579 40.565 42.059 -1.526 0.000 0.890 137 L HN 0.455 nan 8.230 nan 0.000 0.432 138 W N -1.695 119.493 121.300 -0.187 0.000 2.725 138 W HA 0.330 4.990 4.660 -0.000 0.000 0.336 138 W C 1.969 178.483 176.519 -0.008 0.000 1.012 138 W CA 0.375 57.577 57.345 -0.237 0.000 1.566 138 W CB -0.760 28.303 29.460 -0.661 0.000 1.068 138 W HN 0.058 nan 8.180 nan 0.000 0.546 139 G N 1.306 110.234 108.800 0.213 0.000 2.484 139 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 139 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 139 G C 0.572 175.539 174.900 0.112 0.000 1.130 139 G CA 0.714 45.955 45.100 0.234 0.000 0.784 139 G HN 0.245 nan 8.290 nan 0.000 0.543 140 N N -1.296 117.448 118.700 0.074 0.000 2.740 140 N HA -0.142 4.597 4.740 -0.001 0.000 0.248 140 N C 1.234 176.777 175.510 0.055 0.000 1.062 140 N CA 1.221 54.301 53.050 0.050 0.000 0.704 140 N CB -1.275 37.246 38.487 0.057 0.000 0.968 140 N HN 0.860 nan 8.380 nan 0.000 0.547 141 G N -2.167 106.685 108.800 0.087 0.000 2.166 141 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.260 141 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.260 141 G C 0.425 175.396 174.900 0.119 0.000 0.986 141 G CA 0.730 45.918 45.100 0.146 0.000 0.683 141 G HN 1.141 nan 8.290 nan 0.000 0.527 142 A N -0.360 122.482 122.820 0.037 0.000 2.425 142 A HA 0.571 4.891 4.320 -0.001 0.000 0.242 142 A C 0.535 178.110 177.584 -0.015 0.000 1.077 142 A CA 0.690 52.721 52.037 -0.009 0.000 0.781 142 A CB 0.339 19.304 19.000 -0.058 0.000 1.020 142 A HN 0.665 nan 8.150 nan 0.000 0.494 143 E N 0.407 120.614 120.200 0.012 0.000 2.331 143 E HA 0.377 4.727 4.350 -0.001 0.000 0.272 143 E C -0.172 176.428 176.600 0.001 0.000 1.036 143 E CA -0.546 55.895 56.400 0.069 0.000 0.864 143 E CB 0.482 30.220 29.700 0.063 0.000 1.035 143 E HN 0.575 nan 8.360 nan 0.000 0.408 144 R N 1.391 121.947 120.500 0.093 0.000 2.960 144 R HA 0.603 4.943 4.340 -0.001 0.000 0.249 144 R C -1.036 175.341 176.300 0.129 0.000 1.192 144 R CA -0.959 55.169 56.100 0.046 0.000 1.035 144 R CB 1.511 31.846 30.300 0.059 0.000 1.234 144 R HN 0.490 nan 8.270 nan 0.000 0.493 145 S N -0.610 115.166 115.700 0.127 0.000 2.537 145 S HA 0.574 5.044 4.470 -0.001 0.000 0.271 145 S C -1.886 172.809 174.600 0.159 0.000 1.148 145 S CA -0.620 57.663 58.200 0.140 0.000 0.868 145 S CB 1.457 64.711 63.200 0.091 0.000 1.115 145 S HN 0.290 nan 8.310 nan 0.000 0.461 146 V N 4.671 124.692 119.914 0.179 0.000 2.808 146 V HA 0.532 4.651 4.120 -0.001 0.000 0.308 146 V C -0.669 175.515 176.094 0.150 0.000 1.099 146 V CA -0.827 61.579 62.300 0.176 0.000 0.920 146 V CB 1.972 33.944 31.823 0.249 0.000 1.014 146 V HN 1.001 nan 8.190 nan 0.000 0.425 147 N N 4.268 123.042 118.700 0.123 0.000 2.483 147 N HA 0.100 4.839 4.740 -0.001 0.000 0.264 147 N C 1.124 176.704 175.510 0.116 0.000 1.197 147 N CA 0.333 53.447 53.050 0.108 0.000 0.927 147 N CB 1.306 39.847 38.487 0.089 0.000 1.065 147 N HN 0.872 nan 8.380 nan 0.000 0.461 148 I N 3.335 123.970 120.570 0.109 0.000 2.423 148 I HA -0.261 3.909 4.170 -0.001 0.000 0.254 148 I C 1.853 178.031 176.117 0.101 0.000 1.151 148 I CA 1.069 62.431 61.300 0.104 0.000 1.421 148 I CB 0.040 38.098 38.000 0.097 0.000 1.079 148 I HN 0.652 nan 8.210 nan 0.000 0.431 149 A N 0.253 123.130 122.820 0.095 0.000 2.216 149 A HA -0.117 4.202 4.320 -0.001 0.000 0.214 149 A C 1.571 179.213 177.584 0.096 0.000 1.160 149 A CA 1.252 53.344 52.037 0.091 0.000 0.725 149 A CB -0.472 18.576 19.000 0.081 0.000 0.784 149 A HN 0.542 nan 8.150 nan 0.000 0.472 150 N N -0.488 118.276 118.700 0.107 0.000 2.197 150 N HA 0.107 4.847 4.740 -0.001 0.000 0.201 150 N C 1.149 176.739 175.510 0.133 0.000 1.148 150 N CA 0.601 53.719 53.050 0.113 0.000 0.883 150 N CB 0.240 38.794 38.487 0.111 0.000 1.012 150 N HN 0.765 nan 8.380 nan 0.000 0.507 151 I N -2.401 118.251 120.570 0.137 0.000 3.810 151 I HA 0.357 4.526 4.170 -0.001 0.000 0.322 151 I C 0.755 176.953 176.117 0.135 0.000 1.288 151 I CA -0.066 61.320 61.300 0.143 0.000 1.143 151 I CB -0.457 37.611 38.000 0.113 0.000 1.012 151 I HN -0.083 nan 8.210 nan 0.000 0.423 152 G N 2.604 111.489 108.800 0.143 0.000 2.295 152 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.287 152 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.287 152 G C 0.072 175.119 174.900 0.245 0.000 1.055 152 G CA -0.014 45.186 45.100 0.167 0.000 0.922 152 G HN 0.479 nan 8.290 nan 0.000 0.503 153 L N -0.465 120.889 121.223 0.218 0.000 2.559 153 L HA 0.239 4.578 4.340 -0.001 0.000 0.274 153 L C 0.691 177.690 176.870 0.216 0.000 1.205 153 L CA 0.480 55.478 54.840 0.263 0.000 0.907 153 L CB 0.779 42.921 42.059 0.138 0.000 1.153 153 L HN 0.235 nan 8.230 nan 0.000 0.490 154 K N 4.915 125.443 120.400 0.214 0.000 2.535 154 K HA 0.423 4.743 4.320 -0.001 0.000 0.253 154 K C -0.897 175.610 176.600 -0.155 0.000 0.953 154 K CA -0.414 55.819 56.287 -0.090 0.000 0.863 154 K CB 0.671 32.999 32.500 -0.286 0.000 1.111 154 K HN 0.237 nan 8.250 nan 0.000 0.431 155 I N 2.242 122.777 120.570 -0.060 0.000 2.440 155 I HA 0.336 4.506 4.170 -0.001 0.000 0.294 155 I C -0.214 175.900 176.117 -0.006 0.000 0.995 155 I CA -0.551 60.736 61.300 -0.023 0.000 1.306 155 I CB 1.594 39.593 38.000 -0.001 0.000 1.407 155 I HN 0.552 nan 8.210 nan 0.000 0.501 156 S N 7.154 122.861 115.700 0.013 0.000 2.395 156 S HA 0.311 4.780 4.470 -0.001 0.000 0.207 156 S C -1.744 172.844 174.600 -0.021 0.000 1.454 156 S CA -0.860 57.356 58.200 0.027 0.000 1.211 156 S CB 1.308 64.520 63.200 0.019 0.000 1.093 156 S HN 0.404 nan 8.310 nan 0.000 0.472 157 P HA -0.146 nan 4.420 nan 0.000 0.218 157 P C 1.475 178.584 177.300 -0.318 0.000 1.146 157 P CA 0.763 63.713 63.100 -0.252 0.000 0.820 157 P CB 0.079 31.653 31.700 -0.210 0.000 0.778 158 M N -0.620 118.879 119.600 -0.167 0.000 2.435 158 M HA -0.130 4.350 4.480 -0.001 0.000 0.262 158 M C 1.210 177.422 176.300 -0.146 0.000 1.065 158 M CA 1.647 56.848 55.300 -0.165 0.000 1.076 158 M CB -0.871 31.741 32.600 0.020 0.000 1.403 158 M HN -0.175 nan 8.290 nan 0.000 0.454 159 K N -1.006 119.317 120.400 -0.130 0.000 2.374 159 K HA 0.226 4.546 4.320 -0.001 0.000 0.196 159 K C 0.774 177.287 176.600 -0.144 0.000 1.023 159 K CA 0.082 56.315 56.287 -0.091 0.000 1.103 159 K CB 0.654 33.150 32.500 -0.007 0.000 0.848 159 K HN 0.360 nan 8.250 nan 0.000 0.528 160 I N -0.170 120.229 120.570 -0.285 0.000 6.424 160 I HA 0.009 4.179 4.170 -0.001 0.000 0.182 160 I C 1.342 177.295 176.117 -0.272 0.000 0.947 160 I CA -0.093 60.980 61.300 -0.379 0.000 1.981 160 I CB 0.017 37.577 38.000 -0.733 0.000 1.368 160 I HN -0.046 nan 8.210 nan 0.000 0.516 161 N N -1.015 117.496 118.700 -0.314 0.000 2.181 161 N HA 0.024 4.764 4.740 -0.001 0.000 0.207 161 N C 1.221 176.552 175.510 -0.298 0.000 1.182 161 N CA 0.015 52.919 53.050 -0.243 0.000 0.893 161 N CB 0.390 38.768 38.487 -0.180 0.000 1.032 161 N HN 0.360 nan 8.380 nan 0.000 0.513 162 Q N 0.275 119.834 119.800 -0.401 0.000 2.378 162 Q HA 0.053 4.392 4.340 -0.001 0.000 0.205 162 Q C 1.770 177.495 176.000 -0.458 0.000 0.954 162 Q CA 0.524 56.050 55.803 -0.461 0.000 0.901 162 Q CB 0.109 28.481 28.738 -0.610 0.000 0.981 162 Q HN 0.519 nan 8.270 nan 0.000 0.483 163 I N 1.124 121.463 120.570 -0.385 0.000 2.567 163 I HA -0.196 3.974 4.170 -0.001 0.000 0.257 163 I C 0.346 176.306 176.117 -0.262 0.000 1.184 163 I CA 0.821 61.931 61.300 -0.315 0.000 1.451 163 I CB 0.202 38.066 38.000 -0.227 0.000 1.089 163 I HN 0.001 nan 8.210 nan 0.000 0.441 164 K N 1.946 122.193 120.400 -0.255 0.000 3.225 164 K HA -0.016 4.304 4.320 -0.001 0.000 0.282 164 K C 0.289 176.724 176.600 -0.276 0.000 1.060 164 K CA 0.313 56.466 56.287 -0.223 0.000 1.186 164 K CB -0.937 31.448 32.500 -0.191 0.000 1.214 164 K HN 0.575 nan 8.250 nan 0.000 0.428 165 D N -1.143 119.075 120.400 -0.303 0.000 2.398 165 D HA -0.043 4.596 4.640 -0.001 0.000 0.210 165 D C 1.276 177.454 176.300 -0.203 0.000 1.094 165 D CA -0.258 53.554 54.000 -0.312 0.000 0.839 165 D CB -0.355 40.210 40.800 -0.391 0.000 0.963 165 D HN 0.328 nan 8.370 nan 0.000 0.506 166 I N -2.041 118.428 120.570 -0.168 0.000 3.083 166 I HA 0.049 4.218 4.170 -0.001 0.000 0.273 166 I C 1.834 177.899 176.117 -0.087 0.000 1.297 166 I CA 0.368 61.605 61.300 -0.105 0.000 1.452 166 I CB -0.377 37.568 38.000 -0.091 0.000 1.078 166 I HN -0.077 nan 8.210 nan 0.000 0.484 167 I N 1.794 122.297 120.570 -0.112 0.000 3.334 167 I HA -0.192 3.978 4.170 -0.001 0.000 0.282 167 I C 1.799 177.878 176.117 -0.063 0.000 1.313 167 I CA 0.764 62.010 61.300 -0.089 0.000 1.396 167 I CB -0.330 37.600 38.000 -0.116 0.000 1.054 167 I HN 0.468 nan 8.210 nan 0.000 0.495 168 K N -0.011 120.354 120.400 -0.058 0.000 3.445 168 K HA -0.339 3.981 4.320 -0.001 0.000 0.316 168 K C 1.416 178.020 176.600 0.007 0.000 1.278 168 K CA 1.125 57.401 56.287 -0.018 0.000 0.976 168 K CB -1.706 30.792 32.500 -0.003 0.000 1.238 168 K HN 0.576 nan 8.250 nan 0.000 0.430 169 S N -0.469 115.224 115.700 -0.011 0.000 2.387 169 S HA -0.096 4.374 4.470 -0.001 0.000 0.230 169 S C 1.335 176.029 174.600 0.157 0.000 1.035 169 S CA 0.817 59.054 58.200 0.062 0.000 1.014 169 S CB -0.770 62.461 63.200 0.051 0.000 0.836 169 S HN 0.646 nan 8.310 nan 0.000 0.466 170 G N 1.874 110.776 108.800 0.170 0.000 2.257 170 G HA2 0.387 4.347 3.960 -0.001 0.000 0.235 170 G HA3 0.387 4.347 3.960 -0.001 0.000 0.235 170 G C 0.349 175.337 174.900 0.147 0.000 1.225 170 G CA 0.008 45.247 45.100 0.232 0.000 0.878 170 G HN 0.922 nan 8.290 nan 0.000 0.505 171 V N 2.566 122.555 119.914 0.125 0.000 3.751 171 V HA 0.569 4.689 4.120 -0.001 0.000 0.279 171 V C 1.477 177.638 176.094 0.112 0.000 1.010 171 V CA 0.325 62.701 62.300 0.128 0.000 1.015 171 V CB 0.100 31.957 31.823 0.056 0.000 1.240 171 V HN 1.243 nan 8.190 nan 0.000 0.438 172 V N -1.320 118.525 119.914 -0.114 0.000 3.561 172 V HA 0.952 5.072 4.120 -0.001 0.000 0.290 172 V C 1.440 177.539 176.094 0.009 0.000 1.052 172 V CA 0.431 62.676 62.300 -0.091 0.000 0.973 172 V CB 0.242 31.969 31.823 -0.160 0.000 1.243 172 V HN 2.713 nan 8.190 nan 0.000 0.432 173 G N -0.167 108.662 108.800 0.047 0.000 2.659 173 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.212 173 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.212 173 G C 0.295 175.167 174.900 -0.046 0.000 1.226 173 G CA 0.217 45.313 45.100 -0.007 0.000 0.739 173 G HN 1.493 nan 8.290 nan 0.000 0.528 174 T N 0.432 114.879 114.554 -0.178 0.000 3.011 174 T HA 0.640 4.989 4.350 -0.001 0.000 0.303 174 T C -1.597 172.862 174.700 -0.402 0.000 0.997 174 T CA -0.284 61.713 62.100 -0.171 0.000 1.007 174 T CB 1.945 70.726 68.868 -0.146 0.000 1.017 174 T HN 0.502 nan 8.240 nan 0.000 0.443 175 F N 3.887 123.862 119.950 0.042 0.000 2.730 175 F HA 0.403 4.930 4.527 -0.000 0.000 0.335 175 F C -2.454 173.372 175.800 0.044 0.000 1.212 175 F CA -2.170 55.846 58.000 0.027 0.000 1.016 175 F CB 2.232 41.236 39.000 0.006 0.000 1.290 175 F HN 0.261 nan 8.300 nan 0.000 0.495 176 P HA 0.210 nan 4.420 nan 0.000 0.271 176 P C -0.745 176.639 177.300 0.140 0.000 1.220 176 P CA -0.012 63.179 63.100 0.152 0.000 0.768 176 P CB 1.679 33.441 31.700 0.103 0.000 0.848 177 V N 3.160 123.164 119.914 0.151 0.000 2.448 177 V HA 0.453 4.573 4.120 -0.001 0.000 0.295 177 V C 0.232 176.384 176.094 0.098 0.000 1.025 177 V CA -0.125 62.229 62.300 0.090 0.000 0.859 177 V CB 1.601 33.467 31.823 0.071 0.000 0.988 177 V HN 0.629 nan 8.190 nan 0.000 0.431 178 S N 3.228 118.955 115.700 0.046 0.000 2.737 178 S HA 0.659 5.129 4.470 -0.001 0.000 0.269 178 S C -0.745 173.868 174.600 0.022 0.000 1.150 178 S CA -0.277 57.957 58.200 0.056 0.000 1.077 178 S CB 1.192 64.427 63.200 0.058 0.000 1.075 178 S HN 0.929 nan 8.310 nan 0.000 0.476 179 T N 3.291 117.865 114.554 0.033 0.000 2.889 179 T HA 0.519 4.869 4.350 -0.001 0.000 0.315 179 T C -1.700 173.031 174.700 0.051 0.000 1.291 179 T CA -0.791 61.315 62.100 0.009 0.000 1.028 179 T CB 1.100 69.949 68.868 -0.032 0.000 1.235 179 T HN 0.716 nan 8.240 nan 0.000 0.491 180 K N 2.730 123.091 120.400 -0.065 0.000 2.110 180 K HA 0.796 5.115 4.320 -0.001 0.000 0.263 180 K C -0.801 175.839 176.600 0.068 0.000 0.975 180 K CA -0.711 55.475 56.287 -0.169 0.000 0.895 180 K CB 0.967 33.042 32.500 -0.709 0.000 1.060 180 K HN 0.535 nan 8.250 nan 0.000 0.448 181 F N -2.300 117.583 119.950 -0.111 0.000 2.654 181 F HA 0.408 4.935 4.527 -0.001 0.000 0.308 181 F C -1.229 174.589 175.800 0.031 0.000 1.108 181 F CA -1.100 56.874 58.000 -0.044 0.000 0.957 181 F CB 1.605 40.582 39.000 -0.039 0.000 1.309 181 F HN 0.375 nan 8.300 nan 0.000 0.446 182 T N 1.327 115.940 114.554 0.098 0.000 2.856 182 T HA 0.297 4.647 4.350 -0.001 0.000 0.292 182 T C -1.411 173.394 174.700 0.174 0.000 0.980 182 T CA -0.012 62.119 62.100 0.052 0.000 1.091 182 T CB 0.251 69.158 68.868 0.065 0.000 0.936 182 T HN 0.755 nan 8.240 nan 0.000 0.503 183 H N 1.298 120.354 119.070 -0.023 0.000 2.658 183 H HA 0.579 5.134 4.556 -0.000 0.000 0.337 183 H C -0.830 174.524 175.328 0.044 0.000 1.009 183 H CA -0.603 55.493 56.048 0.079 0.000 1.231 183 H CB 0.867 30.659 29.762 0.051 0.000 1.508 183 H HN 0.705 nan 8.280 nan 0.000 0.517 184 A N 4.113 126.739 122.820 -0.324 0.000 2.478 184 A HA 0.232 4.552 4.320 -0.001 0.000 0.327 184 A C 1.404 178.789 177.584 -0.333 0.000 1.431 184 A CA 0.024 51.913 52.037 -0.247 0.000 1.014 184 A CB -0.525 18.406 19.000 -0.116 0.000 1.143 184 A HN 0.963 nan 8.150 nan 0.000 0.532 185 T N -0.016 114.337 114.554 -0.335 0.000 2.867 185 T HA -0.095 4.255 4.350 -0.001 0.000 0.268 185 T C 1.830 176.220 174.700 -0.516 0.000 1.057 185 T CA 1.671 63.521 62.100 -0.417 0.000 1.136 185 T CB -0.379 68.319 68.868 -0.283 0.000 0.874 185 T HN 0.677 nan 8.240 nan 0.000 0.466 186 G N 1.311 109.937 108.800 -0.291 0.000 2.462 186 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.220 186 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.220 186 G C 1.317 176.127 174.900 -0.150 0.000 1.121 186 G CA 0.807 45.784 45.100 -0.205 0.000 0.758 186 G HN 0.443 nan 8.290 nan 0.000 0.559 187 D N -0.732 119.611 120.400 -0.095 0.000 2.218 187 D HA -0.081 4.559 4.640 -0.001 0.000 0.204 187 D C 1.739 178.111 176.300 0.119 0.000 0.976 187 D CA 1.328 55.347 54.000 0.032 0.000 0.853 187 D CB 0.022 40.882 40.800 0.099 0.000 0.939 187 D HN 0.720 nan 8.370 nan 0.000 0.481 188 Y N -3.013 117.272 120.300 -0.025 0.000 2.449 188 Y HA 0.320 4.870 4.550 -0.001 0.000 0.278 188 Y C -0.064 175.847 175.900 0.018 0.000 1.066 188 Y CA -0.764 57.340 58.100 0.006 0.000 1.166 188 Y CB 0.049 38.525 38.460 0.026 0.000 1.346 188 Y HN -0.290 nan 8.280 nan 0.000 0.562 189 N N 1.690 119.960 118.700 -0.717 0.000 2.564 189 N HA 0.176 4.916 4.740 -0.001 0.000 0.248 189 N C 0.307 175.666 175.510 -0.251 0.000 0.986 189 N CA -0.091 52.687 53.050 -0.454 0.000 0.921 189 N CB 2.129 40.254 38.487 -0.603 0.000 1.136 189 N HN 0.230 nan 8.380 nan 0.000 0.509 190 V N 5.200 125.047 119.914 -0.112 0.000 2.667 190 V HA -0.090 4.030 4.120 -0.001 0.000 0.252 190 V C 1.810 177.894 176.094 -0.017 0.000 1.065 190 V CA 1.075 63.338 62.300 -0.061 0.000 1.083 190 V CB -0.341 31.465 31.823 -0.027 0.000 0.692 190 V HN 0.581 nan 8.190 nan 0.000 0.468 191 I N 0.179 120.756 120.570 0.012 0.000 2.141 191 I HA -0.133 4.037 4.170 -0.001 0.000 0.236 191 I C 2.534 178.766 176.117 0.191 0.000 1.071 191 I CA 2.194 63.557 61.300 0.106 0.000 1.345 191 I CB -1.884 36.186 38.000 0.117 0.000 1.066 191 I HN 0.286 nan 8.210 nan 0.000 0.406 192 T N 0.962 115.550 114.554 0.056 0.000 2.821 192 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 192 T C 1.948 176.468 174.700 -0.299 0.000 1.046 192 T CA 1.340 63.362 62.100 -0.131 0.000 1.139 192 T CB -0.756 68.028 68.868 -0.139 0.000 0.871 192 T HN 0.532 nan 8.240 nan 0.000 0.454 193 G N 1.233 109.908 108.800 -0.208 0.000 2.442 193 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.219 193 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.219 193 G C 1.785 176.617 174.900 -0.112 0.000 1.141 193 G CA 0.913 45.898 45.100 -0.192 0.000 0.763 193 G HN 0.592 nan 8.290 nan 0.000 0.554 194 A N 0.122 122.933 122.820 -0.015 0.000 1.969 194 A HA 0.106 4.426 4.320 -0.001 0.000 0.218 194 A C 2.109 179.793 177.584 0.167 0.000 1.169 194 A CA 1.780 53.849 52.037 0.054 0.000 0.635 194 A CB -0.405 18.642 19.000 0.079 0.000 0.810 194 A HN 0.834 nan 8.150 nan 0.000 0.445 195 Y N -4.349 116.026 120.300 0.125 0.000 2.526 195 Y HA 0.505 5.055 4.550 -0.001 0.000 0.265 195 Y C 1.505 177.551 175.900 0.243 0.000 1.092 195 Y CA -0.138 58.163 58.100 0.334 0.000 1.277 195 Y CB 0.128 38.821 38.460 0.388 0.000 1.228 195 Y HN 0.005 nan 8.280 nan 0.000 0.507 196 L N 0.351 121.240 121.223 -0.557 0.000 2.316 196 L HA 0.382 4.722 4.340 -0.001 0.000 0.207 196 L C 1.946 178.625 176.870 -0.319 0.000 1.070 196 L CA 0.748 55.323 54.840 -0.440 0.000 0.820 196 L CB -0.374 41.320 42.059 -0.608 0.000 0.992 196 L HN 0.594 nan 8.230 nan 0.000 0.466 197 G N 0.973 109.610 108.800 -0.273 0.000 2.634 197 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.318 197 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.318 197 G C 0.112 174.883 174.900 -0.214 0.000 1.207 197 G CA 0.226 45.207 45.100 -0.198 0.000 0.987 197 G HN 0.352 nan 8.290 nan 0.000 0.547 198 N N 2.076 120.672 118.700 -0.173 0.000 2.458 198 N HA 0.541 5.280 4.740 -0.001 0.000 0.270 198 N C 0.445 175.821 175.510 -0.224 0.000 1.102 198 N CA 0.542 53.503 53.050 -0.147 0.000 0.967 198 N CB 0.737 39.180 38.487 -0.074 0.000 1.078 198 N HN 0.850 nan 8.380 nan 0.000 0.471 199 I N -2.070 118.364 120.570 -0.227 0.000 2.846 199 I HA 0.584 4.753 4.170 -0.001 0.000 0.307 199 I C -0.423 175.686 176.117 -0.014 0.000 1.053 199 I CA -0.822 60.283 61.300 -0.325 0.000 1.050 199 I CB 2.156 39.826 38.000 -0.551 0.000 1.239 199 I HN 0.068 nan 8.210 nan 0.000 0.439 200 T N 5.512 120.191 114.554 0.209 0.000 2.749 200 T HA 0.630 4.980 4.350 -0.001 0.000 0.287 200 T C -0.164 174.567 174.700 0.052 0.000 0.970 200 T CA -0.394 61.778 62.100 0.121 0.000 0.980 200 T CB 0.975 70.007 68.868 0.273 0.000 0.924 200 T HN 0.362 nan 8.240 nan 0.000 0.456 201 L N 2.386 123.416 121.223 -0.321 0.000 2.319 201 L HA 0.731 5.071 4.340 -0.001 0.000 0.267 201 L C -0.168 176.548 176.870 -0.257 0.000 1.011 201 L CA -1.327 53.291 54.840 -0.370 0.000 0.818 201 L CB 1.941 43.558 42.059 -0.737 0.000 1.316 201 L HN 0.368 nan 8.230 nan 0.000 0.432 202 K N 0.593 121.004 120.400 0.018 0.000 2.292 202 K HA 0.539 4.858 4.320 -0.001 0.000 0.257 202 K C -1.001 175.735 176.600 0.227 0.000 0.940 202 K CA -0.235 56.131 56.287 0.131 0.000 0.811 202 K CB 1.944 34.559 32.500 0.192 0.000 1.120 202 K HN 0.503 nan 8.250 nan 0.000 0.428 203 T N 3.165 117.889 114.554 0.283 0.000 2.879 203 T HA 0.502 4.851 4.350 -0.001 0.000 0.290 203 T C -1.473 173.362 174.700 0.225 0.000 0.993 203 T CA -0.633 61.639 62.100 0.287 0.000 0.975 203 T CB 0.669 69.764 68.868 0.377 0.000 0.981 203 T HN 0.611 nan 8.240 nan 0.000 0.439 204 E N 1.999 122.322 120.200 0.204 0.000 2.195 204 E HA 0.830 5.180 4.350 -0.001 0.000 0.271 204 E C 0.317 177.028 176.600 0.184 0.000 0.923 204 E CA -0.436 56.070 56.400 0.176 0.000 0.790 204 E CB 1.976 31.748 29.700 0.120 0.000 1.155 204 E HN 0.975 nan 8.360 nan 0.000 0.402 205 G N 0.504 109.423 108.800 0.199 0.000 2.321 205 G HA2 0.374 4.334 3.960 -0.001 0.000 0.296 205 G HA3 0.374 4.334 3.960 -0.001 0.000 0.296 205 G C -1.210 173.798 174.900 0.180 0.000 1.287 205 G CA -0.782 44.361 45.100 0.072 0.000 0.846 205 G HN 0.402 nan 8.290 nan 0.000 0.508 206 T N 0.310 114.904 114.554 0.068 0.000 2.855 206 T HA 0.586 4.936 4.350 -0.001 0.000 0.281 206 T C -0.775 174.109 174.700 0.308 0.000 1.007 206 T CA -0.340 61.860 62.100 0.167 0.000 1.009 206 T CB 1.850 70.766 68.868 0.081 0.000 0.983 206 T HN 0.681 nan 8.240 nan 0.000 0.455 207 L N 3.091 124.529 121.223 0.359 0.000 2.287 207 L HA 0.516 4.856 4.340 -0.001 0.000 0.287 207 L C -0.239 176.817 176.870 0.310 0.000 1.022 207 L CA 0.041 55.096 54.840 0.359 0.000 0.814 207 L CB 1.149 43.337 42.059 0.215 0.000 1.217 207 L HN 0.649 nan 8.230 nan 0.000 0.420 208 T N 6.926 121.649 114.554 0.281 0.000 2.853 208 T HA 0.524 4.874 4.350 -0.001 0.000 0.317 208 T C 0.060 174.933 174.700 0.288 0.000 1.059 208 T CA -0.058 62.179 62.100 0.229 0.000 0.954 208 T CB -0.214 68.749 68.868 0.157 0.000 0.994 208 T HN 0.387 nan 8.240 nan 0.000 0.479 209 I N 2.979 123.728 120.570 0.297 0.000 2.392 209 I HA 0.402 4.571 4.170 -0.001 0.000 0.295 209 I C 0.903 177.141 176.117 0.201 0.000 0.985 209 I CA -0.642 60.835 61.300 0.294 0.000 1.221 209 I CB 1.562 39.728 38.000 0.276 0.000 1.366 209 I HN 0.554 nan 8.210 nan 0.000 0.467 210 S N 4.083 119.882 115.700 0.166 0.000 2.745 210 S HA 0.577 5.047 4.470 -0.001 0.000 0.292 210 S C 1.013 175.670 174.600 0.095 0.000 1.133 210 S CA -0.280 57.983 58.200 0.105 0.000 0.998 210 S CB 1.702 64.945 63.200 0.073 0.000 1.087 210 S HN 0.703 nan 8.310 nan 0.000 0.551 211 A N 1.067 123.927 122.820 0.066 0.000 2.125 211 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 211 A C 1.524 179.140 177.584 0.052 0.000 1.156 211 A CA 1.440 53.511 52.037 0.056 0.000 0.671 211 A CB -1.009 18.014 19.000 0.039 0.000 0.794 211 A HN 0.909 nan 8.150 nan 0.000 0.459 212 N N -1.620 117.110 118.700 0.051 0.000 2.273 212 N HA 0.284 5.023 4.740 -0.001 0.000 0.231 212 N C 0.922 176.464 175.510 0.053 0.000 1.134 212 N CA 0.790 53.865 53.050 0.041 0.000 0.856 212 N CB -0.105 38.397 38.487 0.024 0.000 1.068 212 N HN 0.597 nan 8.380 nan 0.000 0.510 213 G N 0.300 109.151 108.800 0.085 0.000 2.284 213 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.247 213 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.247 213 G C 0.166 175.168 174.900 0.170 0.000 1.012 213 G CA 0.476 45.651 45.100 0.125 0.000 0.618 213 G HN 0.921 nan 8.290 nan 0.000 0.521 214 S N 1.364 117.109 115.700 0.076 0.000 2.562 214 S HA 0.547 5.016 4.470 -0.001 0.000 0.281 214 S C 0.226 174.886 174.600 0.101 0.000 1.333 214 S CA 0.577 58.761 58.200 -0.025 0.000 1.052 214 S CB 0.365 63.525 63.200 -0.067 0.000 0.884 214 S HN 1.424 nan 8.310 nan 0.000 0.506 215 W N 0.567 121.884 121.300 0.027 0.000 3.107 215 W HA 0.598 5.258 4.660 -0.001 0.000 0.331 215 W C -1.812 174.734 176.519 0.046 0.000 1.204 215 W CA -0.959 56.412 57.345 0.043 0.000 1.184 215 W CB 0.834 30.319 29.460 0.041 0.000 1.421 215 W HN 0.528 nan 8.180 nan 0.000 0.544 216 T N 2.302 117.098 114.554 0.404 0.000 2.861 216 T HA 0.314 4.664 4.350 -0.001 0.000 0.287 216 T C -1.781 173.175 174.700 0.426 0.000 1.003 216 T CA -0.352 61.946 62.100 0.329 0.000 0.977 216 T CB 1.840 70.785 68.868 0.129 0.000 0.996 216 T HN 0.328 nan 8.240 nan 0.000 0.448 217 Y N 3.672 124.142 120.300 0.283 0.000 2.369 217 Y HA 0.550 5.100 4.550 -0.001 0.000 0.337 217 Y C -0.384 175.556 175.900 0.066 0.000 0.961 217 Y CA -1.459 56.726 58.100 0.142 0.000 1.186 217 Y CB 0.613 39.125 38.460 0.088 0.000 1.139 217 Y HN 0.496 nan 8.280 nan 0.000 0.494 218 N N 4.048 122.505 118.700 -0.404 0.000 2.501 218 N HA 0.611 5.351 4.740 -0.001 0.000 0.245 218 N C -0.553 174.566 175.510 -0.652 0.000 0.974 218 N CA 0.075 52.876 53.050 -0.416 0.000 0.941 218 N CB 1.107 39.523 38.487 -0.119 0.000 1.122 218 N HN 0.947 nan 8.380 nan 0.000 0.507 219 G N 0.299 108.661 108.800 -0.730 0.000 2.721 219 G HA2 0.539 4.498 3.960 -0.001 0.000 0.296 219 G HA3 0.539 4.498 3.960 -0.001 0.000 0.296 219 G C -1.410 173.386 174.900 -0.174 0.000 1.383 219 G CA -0.564 44.239 45.100 -0.494 0.000 0.788 219 G HN 0.361 nan 8.290 nan 0.000 0.500 220 V N -1.942 117.976 119.914 0.008 0.000 2.628 220 V HA 0.873 4.993 4.120 -0.001 0.000 0.306 220 V C -0.407 175.764 176.094 0.129 0.000 1.045 220 V CA -1.033 61.319 62.300 0.087 0.000 0.905 220 V CB 1.281 33.171 31.823 0.113 0.000 0.997 220 V HN 0.668 nan 8.190 nan 0.000 0.436 221 V N 4.886 124.875 119.914 0.126 0.000 2.604 221 V HA 0.829 4.948 4.120 -0.001 0.000 0.305 221 V C 0.023 176.187 176.094 0.116 0.000 1.043 221 V CA -0.618 61.771 62.300 0.148 0.000 0.888 221 V CB 1.698 33.612 31.823 0.151 0.000 0.995 221 V HN 1.247 nan 8.190 nan 0.000 0.429 222 R N 1.635 122.203 120.500 0.114 0.000 2.817 222 R HA 0.712 5.052 4.340 -0.001 0.000 0.268 222 R C -0.569 175.791 176.300 0.099 0.000 1.027 222 R CA -0.587 55.573 56.100 0.100 0.000 0.928 222 R CB 1.661 32.021 30.300 0.099 0.000 1.228 222 R HN 0.547 nan 8.270 nan 0.000 0.469 223 S N 0.242 116.007 115.700 0.108 0.000 2.533 223 S HA -0.011 4.459 4.470 -0.001 0.000 0.282 223 S C 0.269 174.954 174.600 0.142 0.000 1.304 223 S CA -0.523 57.761 58.200 0.140 0.000 1.063 223 S CB 0.221 63.525 63.200 0.174 0.000 0.881 223 S HN 0.644 nan 8.310 nan 0.000 0.493 224 Y N 3.885 124.199 120.300 0.024 0.000 2.231 224 Y HA 0.121 4.671 4.550 -0.001 0.000 0.294 224 Y C 0.478 176.363 175.900 -0.024 0.000 1.120 224 Y CA 0.668 58.769 58.100 0.001 0.000 1.141 224 Y CB 0.167 38.618 38.460 -0.016 0.000 1.022 224 Y HN 0.554 nan 8.280 nan 0.000 0.523 225 D N 0.797 121.105 120.400 -0.154 0.000 2.264 225 D HA 0.027 4.667 4.640 -0.001 0.000 0.249 225 D C 0.461 176.553 176.300 -0.347 0.000 1.070 225 D CA -0.015 53.770 54.000 -0.357 0.000 0.912 225 D CB 1.212 41.774 40.800 -0.396 0.000 1.193 225 D HN 0.269 nan 8.370 nan 0.000 0.427 226 D N 0.944 121.154 120.400 -0.317 0.000 2.144 226 D HA -0.045 4.595 4.640 -0.001 0.000 0.200 226 D C 0.217 176.381 176.300 -0.227 0.000 0.978 226 D CA 1.308 55.180 54.000 -0.212 0.000 0.833 226 D CB 0.397 41.101 40.800 -0.159 0.000 0.961 226 D HN 0.314 nan 8.370 nan 0.000 0.470 227 K N -1.334 118.838 120.400 -0.380 0.000 2.533 227 K HA 0.453 4.773 4.320 -0.001 0.000 0.272 227 K C -1.495 174.758 176.600 -0.579 0.000 0.985 227 K CA -0.732 55.374 56.287 -0.303 0.000 0.876 227 K CB 2.336 34.766 32.500 -0.117 0.000 1.452 227 K HN -0.189 nan 8.250 nan 0.000 0.439 228 Y N 0.070 120.390 120.300 0.034 0.000 2.492 228 Y HA 0.239 4.789 4.550 -0.000 0.000 0.346 228 Y C -0.681 175.231 175.900 0.020 0.000 0.997 228 Y CA -1.013 57.099 58.100 0.020 0.000 1.025 228 Y CB 1.724 40.195 38.460 0.019 0.000 1.263 228 Y HN 0.420 nan 8.280 nan 0.000 0.454 229 D N 2.387 122.872 120.400 0.141 0.000 2.277 229 D HA 0.094 4.734 4.640 -0.001 0.000 0.249 229 D C -0.975 175.324 176.300 -0.002 0.000 1.134 229 D CA -0.052 53.973 54.000 0.042 0.000 0.863 229 D CB 1.146 41.946 40.800 -0.000 0.000 1.143 229 D HN 0.377 nan 8.370 nan 0.000 0.458 230 F N 4.072 123.866 119.950 -0.259 0.000 2.368 230 F HA 0.171 4.698 4.527 -0.000 0.000 0.362 230 F C -0.062 175.603 175.800 -0.224 0.000 1.137 230 F CA -0.508 57.310 58.000 -0.303 0.000 1.161 230 F CB -0.057 38.536 39.000 -0.678 0.000 1.265 230 F HN 0.300 nan 8.300 nan 0.000 0.530 231 N N 3.101 121.408 118.700 -0.656 0.000 2.934 231 N HA 0.500 5.240 4.740 -0.001 0.000 0.253 231 N C -0.131 174.709 175.510 -1.117 0.000 1.466 231 N CA -0.423 52.257 53.050 -0.616 0.000 0.858 231 N CB 0.919 39.248 38.487 -0.263 0.000 1.459 231 N HN 0.244 nan 8.380 nan 0.000 0.532 232 A N -0.124 122.224 122.820 -0.787 0.000 2.019 232 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 232 A C 1.839 179.109 177.584 -0.523 0.000 1.164 232 A CA 2.020 53.624 52.037 -0.722 0.000 0.644 232 A CB -1.278 17.543 19.000 -0.298 0.000 0.805 232 A HN 0.864 nan 8.150 nan 0.000 0.449 233 S N -0.674 114.791 115.700 -0.393 0.000 2.489 233 S HA -0.085 4.385 4.470 -0.001 0.000 0.228 233 S C 1.608 176.063 174.600 -0.241 0.000 0.995 233 S CA 1.492 59.546 58.200 -0.243 0.000 0.934 233 S CB -0.787 62.312 63.200 -0.168 0.000 0.771 233 S HN 0.734 nan 8.310 nan 0.000 0.522 234 T N -1.813 112.526 114.554 -0.360 0.000 3.022 234 T HA 0.246 4.596 4.350 -0.001 0.000 0.250 234 T C 0.369 174.942 174.700 -0.211 0.000 1.060 234 T CA -0.394 61.550 62.100 -0.260 0.000 1.013 234 T CB -0.721 68.009 68.868 -0.230 0.000 0.982 234 T HN 0.588 nan 8.240 nan 0.000 0.508 235 H N 1.627 120.554 119.070 -0.239 0.000 2.815 235 H HA 0.454 5.009 4.556 -0.001 0.000 0.350 235 H C 0.241 175.483 175.328 -0.143 0.000 1.080 235 H CA -0.661 55.265 56.048 -0.204 0.000 1.433 235 H CB 0.566 30.190 29.762 -0.229 0.000 1.432 235 H HN -0.052 nan 8.280 nan 0.000 0.592 236 R N 1.572 122.078 120.500 0.010 0.000 2.807 236 R HA 0.479 4.819 4.340 -0.001 0.000 0.276 236 R C 0.045 176.319 176.300 -0.044 0.000 0.979 236 R CA -0.258 55.818 56.100 -0.039 0.000 0.928 236 R CB 2.114 32.367 30.300 -0.080 0.000 1.191 236 R HN 1.029 nan 8.270 nan 0.000 0.471 237 G N 1.679 110.452 108.800 -0.045 0.000 2.795 237 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.664 237 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.664 237 G C 0.755 175.633 174.900 -0.036 0.000 1.381 237 G CA -0.471 44.603 45.100 -0.043 0.000 0.853 237 G HN 0.429 nan 8.290 nan 0.000 0.545 238 I N 0.363 120.915 120.570 -0.031 0.000 2.208 238 I HA -0.133 4.036 4.170 -0.001 0.000 0.245 238 I C 2.939 179.035 176.117 -0.036 0.000 1.097 238 I CA 1.835 63.118 61.300 -0.028 0.000 1.363 238 I CB -1.024 36.965 38.000 -0.018 0.000 1.051 238 I HN 0.530 nan 8.210 nan 0.000 0.413 239 I N 0.530 121.078 120.570 -0.037 0.000 2.315 239 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 239 I C 2.677 178.744 176.117 -0.084 0.000 1.117 239 I CA 1.305 62.576 61.300 -0.049 0.000 1.404 239 I CB -0.772 37.209 38.000 -0.031 0.000 1.071 239 I HN 0.210 nan 8.210 nan 0.000 0.419 240 G N 0.573 109.324 108.800 -0.081 0.000 2.440 240 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 240 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 240 G C 1.475 176.308 174.900 -0.112 0.000 1.154 240 G CA 0.653 45.674 45.100 -0.131 0.000 0.767 240 G HN 0.424 nan 8.290 nan 0.000 0.552 241 E N 0.255 120.421 120.200 -0.058 0.000 2.118 241 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 241 E C 2.673 179.236 176.600 -0.062 0.000 0.992 241 E CA 1.154 57.527 56.400 -0.046 0.000 0.804 241 E CB -0.158 29.519 29.700 -0.037 0.000 0.741 241 E HN 0.470 nan 8.360 nan 0.000 0.458 242 S N 0.437 116.092 115.700 -0.075 0.000 2.368 242 S HA -0.115 4.355 4.470 -0.001 0.000 0.224 242 S C 1.960 176.502 174.600 -0.096 0.000 1.029 242 S CA 0.500 58.656 58.200 -0.074 0.000 0.988 242 S CB -0.009 63.151 63.200 -0.066 0.000 0.838 242 S HN 0.049 nan 8.310 nan 0.000 0.462 243 L N 1.785 122.914 121.223 -0.157 0.000 2.042 243 L HA -0.055 4.285 4.340 -0.001 0.000 0.210 243 L C 2.776 179.553 176.870 -0.155 0.000 1.076 243 L CA 2.041 56.750 54.840 -0.218 0.000 0.749 243 L CB -1.751 39.996 42.059 -0.520 0.000 0.893 243 L HN 0.328 nan 8.230 nan 0.000 0.432 244 T N -1.074 113.434 114.554 -0.078 0.000 2.708 244 T HA -0.184 4.166 4.350 -0.001 0.000 0.266 244 T C 2.092 176.746 174.700 -0.076 0.000 1.037 244 T CA 1.283 63.379 62.100 -0.008 0.000 1.146 244 T CB -0.082 68.806 68.868 0.033 0.000 0.865 244 T HN 0.267 nan 8.240 nan 0.000 0.435 245 R N 0.308 120.761 120.500 -0.078 0.000 2.092 245 R HA 0.065 4.404 4.340 -0.001 0.000 0.231 245 R C 2.472 178.693 176.300 -0.131 0.000 1.119 245 R CA 0.965 57.008 56.100 -0.095 0.000 0.970 245 R CB -0.459 29.795 30.300 -0.077 0.000 0.864 245 R HN 0.359 nan 8.270 nan 0.000 0.440 246 L N -0.742 120.419 121.223 -0.103 0.000 2.005 246 L HA -0.075 4.265 4.340 -0.001 0.000 0.207 246 L C 2.569 179.371 176.870 -0.113 0.000 1.072 246 L CA 1.477 56.266 54.840 -0.085 0.000 0.744 246 L CB -0.836 41.245 42.059 0.036 0.000 0.895 246 L HN 0.350 nan 8.230 nan 0.000 0.433 247 G N -0.598 108.134 108.800 -0.113 0.000 2.479 247 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.220 247 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.220 247 G C 1.678 176.533 174.900 -0.074 0.000 1.115 247 G CA 0.812 45.804 45.100 -0.180 0.000 0.757 247 G HN 0.478 nan 8.290 nan 0.000 0.560 248 A N -0.002 122.747 122.820 -0.117 0.000 1.970 248 A HA 0.262 4.581 4.320 -0.001 0.000 0.216 248 A C 2.250 179.751 177.584 -0.139 0.000 1.170 248 A CA 1.380 53.364 52.037 -0.088 0.000 0.645 248 A CB -0.200 18.740 19.000 -0.100 0.000 0.816 248 A HN 0.385 nan 8.150 nan 0.000 0.447 249 M N -1.680 117.725 119.600 -0.326 0.000 2.388 249 M HA 0.181 4.661 4.480 -0.001 0.000 0.265 249 M C -0.759 175.175 176.300 -0.611 0.000 1.088 249 M CA 0.831 55.767 55.300 -0.606 0.000 1.134 249 M CB 0.222 32.181 32.600 -1.068 0.000 1.384 249 M HN 0.289 nan 8.290 nan 0.000 0.447 250 F N -1.112 118.882 119.950 0.074 0.000 2.593 250 F HA 0.382 4.909 4.527 -0.000 0.000 0.320 250 F C 0.363 176.235 175.800 0.120 0.000 1.060 250 F CA -1.915 56.132 58.000 0.078 0.000 0.940 250 F CB 0.958 39.987 39.000 0.048 0.000 1.268 250 F HN -0.182 nan 8.300 nan 0.000 0.475 251 S N 0.171 116.027 115.700 0.260 0.000 2.548 251 S HA 0.820 5.290 4.470 -0.001 0.000 0.277 251 S C 0.037 174.601 174.600 -0.060 0.000 1.315 251 S CA -0.198 58.065 58.200 0.106 0.000 1.050 251 S CB 1.102 64.340 63.200 0.064 0.000 0.918 251 S HN 1.136 nan 8.310 nan 0.000 0.497 252 G N 0.881 109.487 108.800 -0.324 0.000 2.550 252 G HA2 0.560 4.520 3.960 -0.001 0.000 0.293 252 G HA3 0.560 4.520 3.960 -0.001 0.000 0.293 252 G C -1.997 172.383 174.900 -0.867 0.000 1.402 252 G CA -0.952 43.578 45.100 -0.950 0.000 0.784 252 G HN 0.695 nan 8.290 nan 0.000 0.482 253 K N 0.273 120.234 120.400 -0.732 0.000 2.443 253 K HA 0.384 4.704 4.320 -0.001 0.000 0.252 253 K C -0.440 176.219 176.600 0.098 0.000 0.933 253 K CA -0.535 55.630 56.287 -0.204 0.000 0.792 253 K CB 2.055 34.521 32.500 -0.057 0.000 1.185 253 K HN 0.543 nan 8.250 nan 0.000 0.425 254 E N 2.806 123.145 120.200 0.232 0.000 2.414 254 E HA 0.004 4.354 4.350 -0.001 0.000 0.263 254 E C -0.846 175.948 176.600 0.324 0.000 1.000 254 E CA 0.428 57.021 56.400 0.321 0.000 0.914 254 E CB 0.337 30.146 29.700 0.181 0.000 0.948 254 E HN 0.371 nan 8.360 nan 0.000 0.444 255 Y N -0.522 119.934 120.300 0.260 0.000 2.665 255 Y HA 0.479 5.029 4.550 -0.000 0.000 0.336 255 Y C -0.657 175.363 175.900 0.200 0.000 1.085 255 Y CA -1.371 56.840 58.100 0.185 0.000 1.096 255 Y CB 0.994 39.547 38.460 0.155 0.000 1.301 255 Y HN 0.270 nan 8.280 nan 0.000 0.493 256 Q N 1.532 121.503 119.800 0.285 0.000 2.274 256 Q HA 0.631 4.971 4.340 -0.001 0.000 0.260 256 Q C -1.271 174.908 176.000 0.298 0.000 0.974 256 Q CA -0.797 55.120 55.803 0.191 0.000 0.876 256 Q CB 2.810 31.620 28.738 0.120 0.000 1.297 256 Q HN 0.620 nan 8.270 nan 0.000 0.446 257 I N 2.604 123.333 120.570 0.265 0.000 2.404 257 I HA 0.314 4.484 4.170 -0.001 0.000 0.293 257 I C -0.585 175.678 176.117 0.243 0.000 0.992 257 I CA -0.721 60.765 61.300 0.309 0.000 1.149 257 I CB 1.079 39.307 38.000 0.381 0.000 1.315 257 I HN 0.351 nan 8.210 nan 0.000 0.446 258 L N 6.231 127.570 121.223 0.194 0.000 2.326 258 L HA 0.325 4.665 4.340 -0.001 0.000 0.278 258 L C -0.399 176.577 176.870 0.177 0.000 1.092 258 L CA -0.518 54.409 54.840 0.144 0.000 0.810 258 L CB 1.366 43.483 42.059 0.096 0.000 1.153 258 L HN 0.453 nan 8.230 nan 0.000 0.439 259 L N 6.471 127.799 121.223 0.175 0.000 2.581 259 L HA 0.484 4.824 4.340 -0.001 0.000 0.241 259 L C -2.254 174.694 176.870 0.129 0.000 1.265 259 L CA -1.542 53.409 54.840 0.184 0.000 0.954 259 L CB 0.309 42.530 42.059 0.270 0.000 1.269 259 L HN 0.279 nan 8.230 nan 0.000 0.475 260 P HA 0.611 nan 4.420 nan 0.000 0.282 260 P C 0.157 177.505 177.300 0.079 0.000 1.287 260 P CA 0.148 63.295 63.100 0.078 0.000 0.792 260 P CB 0.968 32.706 31.700 0.064 0.000 1.163 261 G N -0.842 107.999 108.800 0.068 0.000 2.728 261 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.294 261 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.294 261 G C -1.272 173.673 174.900 0.075 0.000 1.342 261 G CA -0.262 44.879 45.100 0.068 0.000 0.866 261 G HN 0.820 nan 8.290 nan 0.000 0.534 262 E N -1.088 119.158 120.200 0.075 0.000 2.352 262 E HA 0.588 4.938 4.350 -0.001 0.000 0.280 262 E C -0.184 176.469 176.600 0.089 0.000 0.930 262 E CA -0.718 55.731 56.400 0.083 0.000 0.765 262 E CB 1.687 31.434 29.700 0.078 0.000 1.219 262 E HN 1.076 nan 8.360 nan 0.000 0.434 263 I N -0.325 120.303 120.570 0.097 0.000 2.910 263 I HA 0.593 4.763 4.170 -0.001 0.000 0.310 263 I C -0.696 175.501 176.117 0.133 0.000 1.043 263 I CA -1.014 60.351 61.300 0.108 0.000 1.053 263 I CB 1.824 39.880 38.000 0.092 0.000 1.242 263 I HN 0.521 nan 8.210 nan 0.000 0.452 264 H N 4.454 123.544 119.070 0.034 0.000 2.476 264 H HA 0.725 5.281 4.556 -0.000 0.000 0.328 264 H C -0.990 174.345 175.328 0.012 0.000 1.073 264 H CA -0.725 55.331 56.048 0.013 0.000 1.229 264 H CB 1.307 31.072 29.762 0.004 0.000 1.432 264 H HN 0.745 nan 8.280 nan 0.000 0.477 265 I N 2.021 122.281 120.570 -0.517 0.000 2.740 265 I HA 0.551 4.720 4.170 -0.001 0.000 0.303 265 I C -1.493 174.287 176.117 -0.561 0.000 1.044 265 I CA -1.113 59.946 61.300 -0.403 0.000 1.064 265 I CB 2.283 40.209 38.000 -0.122 0.000 1.249 265 I HN 0.688 nan 8.210 nan 0.000 0.433 266 K N 3.075 123.298 120.400 -0.294 0.000 2.565 266 K HA 0.612 4.931 4.320 -0.001 0.000 0.249 266 K C -1.575 175.005 176.600 -0.035 0.000 0.958 266 K CA -0.693 55.495 56.287 -0.165 0.000 0.806 266 K CB 2.189 34.622 32.500 -0.112 0.000 1.194 266 K HN 0.511 nan 8.250 nan 0.000 0.434 267 E N 2.046 122.281 120.200 0.059 0.000 2.256 267 E HA 0.297 4.646 4.350 -0.001 0.000 0.268 267 E C -1.011 175.668 176.600 0.132 0.000 0.877 267 E CA -0.617 55.846 56.400 0.105 0.000 0.757 267 E CB 2.293 32.103 29.700 0.184 0.000 1.183 267 E HN 0.811 nan 8.360 nan 0.000 0.418 268 S N 0.410 116.038 115.700 -0.120 0.000 2.739 268 S HA 0.991 5.461 4.470 -0.001 0.000 0.306 268 S C 0.296 174.242 174.600 -1.090 0.000 1.115 268 S CA -0.563 57.367 58.200 -0.451 0.000 0.985 268 S CB 2.386 65.418 63.200 -0.280 0.000 1.133 268 S HN 0.630 nan 8.310 nan 0.000 0.541 269 G N -0.233 107.558 108.800 -1.681 0.000 2.489 269 G HA2 0.600 4.560 3.960 -0.001 0.000 0.305 269 G HA3 0.600 4.560 3.960 -0.001 0.000 0.305 269 G C -2.361 171.817 174.900 -1.204 0.000 1.311 269 G CA -0.955 43.211 45.100 -1.557 0.000 0.813 269 G HN 0.644 nan 8.290 nan 0.000 0.480 270 K N 0.171 120.249 120.400 -0.536 0.000 2.501 270 K HA 0.534 4.854 4.320 -0.001 0.000 0.252 270 K C 0.190 176.873 176.600 0.139 0.000 0.934 270 K CA -0.763 55.432 56.287 -0.153 0.000 0.797 270 K CB 2.634 35.070 32.500 -0.106 0.000 1.270 270 K HN 0.488 nan 8.250 nan 0.000 0.431 271 R N 0.000 120.640 120.500 0.234 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 271 R CA 0.000 56.219 56.100 0.199 0.000 0.921 271 R CB 0.000 30.393 30.300 0.155 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535