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 3cc2_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.821 174.900 -0.131 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 2 I N -1.708 118.751 120.570 -0.185 0.000 3.110 2 I HA 0.849 5.019 4.170 0.000 0.000 0.314 2 I C 0.124 176.097 176.117 -0.241 0.000 1.020 2 I CA -0.590 60.557 61.300 -0.254 0.000 1.169 2 I CB 1.653 39.400 38.000 -0.420 0.000 1.437 2 I HN 0.379 nan 8.210 nan 0.000 0.595 3 S N 0.052 115.608 115.700 -0.240 0.000 2.632 3 S HA 0.493 4.963 4.470 0.000 0.000 0.289 3 S C -1.177 173.299 174.600 -0.206 0.000 1.115 3 S CA -0.454 57.629 58.200 -0.194 0.000 0.889 3 S CB 1.193 64.353 63.200 -0.067 0.000 1.116 3 S HN 0.456 nan 8.310 nan 0.000 0.486 4 Y N 2.123 122.414 120.300 -0.015 0.000 2.650 4 Y HA -0.002 4.548 4.550 0.000 0.000 0.331 4 Y C 1.923 177.831 175.900 0.014 0.000 1.165 4 Y CA 0.149 58.263 58.100 0.024 0.000 1.473 4 Y CB 0.229 38.709 38.460 0.034 0.000 1.224 4 Y HN 0.753 nan 8.280 nan 0.000 0.533 5 S N 0.670 116.467 115.700 0.162 0.000 2.603 5 S HA 0.176 4.646 4.470 0.000 0.000 0.220 5 S C 0.216 174.822 174.600 0.011 0.000 0.967 5 S CA -0.173 58.078 58.200 0.085 0.000 0.920 5 S CB -0.181 63.095 63.200 0.127 0.000 0.773 5 S HN 0.278 nan 8.310 nan 0.000 0.529 6 V N 1.496 121.406 119.914 -0.006 0.000 2.823 6 V HA 0.377 4.497 4.120 0.000 0.000 0.312 6 V C -0.261 175.813 176.094 -0.033 0.000 1.072 6 V CA -1.094 61.137 62.300 -0.115 0.000 0.937 6 V CB 2.054 33.655 31.823 -0.370 0.000 1.013 6 V HN 0.303 nan 8.190 nan 0.000 0.430 7 E N 1.988 122.160 120.200 -0.046 0.000 2.383 7 E HA 0.565 4.915 4.350 0.000 0.000 0.264 7 E C -0.265 176.304 176.600 -0.051 0.000 1.050 7 E CA -0.094 56.285 56.400 -0.035 0.000 0.896 7 E CB 1.261 30.943 29.700 -0.030 0.000 0.982 7 E HN 0.832 nan 8.360 nan 0.000 0.424 8 A N 3.079 125.863 122.820 -0.060 0.000 2.402 8 A HA 0.154 4.474 4.320 0.000 0.000 0.291 8 A C -1.094 176.455 177.584 -0.058 0.000 1.051 8 A CA -0.796 51.196 52.037 -0.076 0.000 0.716 8 A CB 1.248 20.168 19.000 -0.134 0.000 1.223 8 A HN 0.593 nan 8.150 nan 0.000 0.425 9 D N 5.000 125.376 120.400 -0.040 0.000 2.338 9 D HA 0.159 4.799 4.640 0.000 0.000 0.255 9 D C -1.137 175.161 176.300 -0.003 0.000 1.237 9 D CA -1.413 52.577 54.000 -0.016 0.000 0.883 9 D CB 1.361 42.159 40.800 -0.004 0.000 1.087 9 D HN 0.273 nan 8.370 nan 0.000 0.485 10 P HA -0.163 nan 4.420 nan 0.000 0.216 10 P C 0.651 178.022 177.300 0.118 0.000 1.150 10 P CA 0.951 64.074 63.100 0.039 0.000 0.843 10 P CB 0.485 32.199 31.700 0.024 0.000 0.787 11 D N -0.381 120.080 120.400 0.102 0.000 2.264 11 D HA -0.064 4.576 4.640 0.000 0.000 0.208 11 D C 1.451 177.921 176.300 0.282 0.000 0.966 11 D CA 1.762 55.847 54.000 0.142 0.000 0.864 11 D CB -0.269 40.572 40.800 0.069 0.000 0.933 11 D HN 0.369 nan 8.370 nan 0.000 0.499 12 T N -3.412 111.264 114.554 0.204 0.000 3.288 12 T HA 0.247 4.597 4.350 0.000 0.000 0.293 12 T C 0.229 174.850 174.700 -0.133 0.000 1.008 12 T CA -0.490 61.703 62.100 0.155 0.000 0.929 12 T CB 0.823 69.735 68.868 0.074 0.000 1.152 12 T HN -0.211 nan 8.240 nan 0.000 0.517 13 T N 1.191 115.654 114.554 -0.152 0.000 2.900 13 T HA 0.750 5.100 4.350 0.000 0.000 0.303 13 T C -1.717 172.822 174.700 -0.269 0.000 1.142 13 T CA -0.320 61.615 62.100 -0.275 0.000 1.007 13 T CB 1.703 70.486 68.868 -0.141 0.000 1.156 13 T HN 0.534 nan 8.240 nan 0.000 0.490 14 A N 3.024 125.678 122.820 -0.277 0.000 2.386 14 A HA 0.873 5.193 4.320 0.000 0.000 0.311 14 A C -0.837 176.679 177.584 -0.113 0.000 1.068 14 A CA -0.710 51.236 52.037 -0.152 0.000 0.743 14 A CB 1.238 20.145 19.000 -0.156 0.000 1.258 14 A HN 0.744 nan 8.150 nan 0.000 0.429 15 K N 0.049 120.399 120.400 -0.083 0.000 2.350 15 K HA 0.877 5.197 4.320 0.000 0.000 0.241 15 K C -0.732 175.906 176.600 0.063 0.000 0.994 15 K CA -0.576 55.663 56.287 -0.080 0.000 0.839 15 K CB 2.618 34.911 32.500 -0.346 0.000 1.244 15 K HN 1.098 nan 8.250 nan 0.000 0.443 16 A N 1.520 124.452 122.820 0.186 0.000 2.599 16 A HA 0.716 5.036 4.320 0.000 0.000 0.294 16 A C -1.641 176.039 177.584 0.160 0.000 1.055 16 A CA -0.722 51.407 52.037 0.152 0.000 0.683 16 A CB 1.436 20.477 19.000 0.068 0.000 1.278 16 A HN 0.596 nan 8.150 nan 0.000 0.412 17 M N 1.174 120.809 119.600 0.058 0.000 2.520 17 M HA 0.505 4.985 4.480 0.000 0.000 0.283 17 M C -1.719 174.541 176.300 -0.067 0.000 1.237 17 M CA -0.344 54.933 55.300 -0.039 0.000 0.885 17 M CB 2.359 34.895 32.600 -0.107 0.000 1.727 17 M HN 0.619 nan 8.290 nan 0.000 0.468 18 L N 2.168 123.328 121.223 -0.104 0.000 2.346 18 L HA 0.669 5.009 4.340 0.000 0.000 0.274 18 L C -0.612 176.208 176.870 -0.083 0.000 1.007 18 L CA -1.054 53.727 54.840 -0.099 0.000 0.818 18 L CB 1.709 43.679 42.059 -0.148 0.000 1.284 18 L HN 0.561 nan 8.230 nan 0.000 0.424 19 R N 1.943 122.405 120.500 -0.062 0.000 2.534 19 R HA 0.274 4.614 4.340 0.000 0.000 0.301 19 R C -0.333 175.942 176.300 -0.043 0.000 0.961 19 R CA -0.756 55.310 56.100 -0.057 0.000 0.871 19 R CB 1.607 31.875 30.300 -0.053 0.000 1.170 19 R HN 0.641 nan 8.270 nan 0.000 0.446 20 E N 1.380 121.554 120.200 -0.045 0.000 2.294 20 E HA -0.246 4.104 4.350 0.000 0.000 0.228 20 E C -0.389 176.197 176.600 -0.023 0.000 1.253 20 E CA 0.699 57.077 56.400 -0.037 0.000 0.716 20 E CB -0.468 29.211 29.700 -0.035 0.000 1.184 20 E HN 0.175 nan 8.360 nan 0.000 0.374 21 R N 1.051 121.541 120.500 -0.017 0.000 2.401 21 R HA 0.083 4.423 4.340 0.000 0.000 0.299 21 R C 0.478 176.785 176.300 0.011 0.000 1.064 21 R CA 0.246 56.347 56.100 0.001 0.000 1.000 21 R CB 0.363 30.668 30.300 0.008 0.000 0.973 21 R HN 0.328 nan 8.270 nan 0.000 0.438 22 Q N 4.364 124.172 119.800 0.013 0.000 2.553 22 Q HA 0.233 4.573 4.340 0.000 0.000 0.221 22 Q C 0.122 176.139 176.000 0.028 0.000 1.219 22 Q CA 0.112 55.923 55.803 0.012 0.000 0.955 22 Q CB 0.280 29.024 28.738 0.010 0.000 1.399 22 Q HN 0.480 nan 8.270 nan 0.000 0.551 23 M N -2.063 117.560 119.600 0.037 0.000 2.721 23 M HA 0.471 4.951 4.480 0.000 0.000 0.271 23 M C -0.610 175.709 176.300 0.033 0.000 1.259 23 M CA -1.093 54.241 55.300 0.057 0.000 0.835 23 M CB 1.736 34.401 32.600 0.108 0.000 1.689 23 M HN 0.038 nan 8.290 nan 0.000 0.470 24 S N 0.671 116.363 115.700 -0.014 0.000 2.515 24 S HA 0.127 4.597 4.470 0.000 0.000 0.285 24 S C 0.341 174.922 174.600 -0.033 0.000 1.265 24 S CA -0.377 57.726 58.200 -0.161 0.000 1.079 24 S CB -0.103 62.712 63.200 -0.643 0.000 0.877 24 S HN 0.646 nan 8.310 nan 0.000 0.493 25 F N 5.713 125.560 119.950 -0.171 0.000 2.234 25 F HA 0.089 4.616 4.527 0.000 0.000 0.299 25 F C 1.809 177.507 175.800 -0.170 0.000 1.087 25 F CA 1.444 59.370 58.000 -0.124 0.000 1.340 25 F CB -0.284 38.638 39.000 -0.129 0.000 1.031 25 F HN 0.668 nan 8.300 nan 0.000 0.500 26 K N -0.759 119.383 120.400 -0.430 0.000 2.097 26 K HA -0.152 4.168 4.320 0.000 0.000 0.205 26 K C 1.936 178.305 176.600 -0.384 0.000 1.050 26 K CA 1.765 57.690 56.287 -0.604 0.000 0.938 26 K CB -0.492 31.571 32.500 -0.729 0.000 0.718 26 K HN 0.478 nan 8.250 nan 0.000 0.442 27 H N -0.446 118.433 119.070 -0.318 0.000 2.423 27 H HA 0.003 4.559 4.556 0.000 0.000 0.297 27 H C 2.132 177.328 175.328 -0.220 0.000 1.075 27 H CA 0.614 56.507 56.048 -0.259 0.000 1.342 27 H CB 0.323 30.056 29.762 -0.049 0.000 1.395 27 H HN 0.085 nan 8.280 nan 0.000 0.530 28 S N 0.561 116.244 115.700 -0.028 0.000 2.368 28 S HA -0.107 4.363 4.470 0.000 0.000 0.224 28 S C 1.886 176.422 174.600 -0.107 0.000 1.029 28 S CA 1.009 59.235 58.200 0.043 0.000 0.988 28 S CB 0.023 63.374 63.200 0.252 0.000 0.838 28 S HN 0.386 nan 8.310 nan 0.000 0.462 29 K N 1.575 121.790 120.400 -0.308 0.000 2.057 29 K HA -0.012 4.308 4.320 0.000 0.000 0.207 29 K C 2.406 178.865 176.600 -0.235 0.000 1.049 29 K CA 1.231 57.333 56.287 -0.310 0.000 0.931 29 K CB -0.337 31.914 32.500 -0.414 0.000 0.714 29 K HN 0.318 nan 8.250 nan 0.000 0.440 30 A N 1.491 124.155 122.820 -0.260 0.000 1.902 30 A HA -0.156 4.164 4.320 0.000 0.000 0.217 30 A C 2.157 179.638 177.584 -0.172 0.000 1.181 30 A CA 1.363 53.267 52.037 -0.220 0.000 0.623 30 A CB -0.610 18.209 19.000 -0.301 0.000 0.818 30 A HN 0.176 nan 8.150 nan 0.000 0.443 31 I N -0.400 120.023 120.570 -0.245 0.000 2.202 31 I HA -0.255 3.915 4.170 0.000 0.000 0.242 31 I C 3.015 178.928 176.117 -0.341 0.000 1.091 31 I CA 0.976 62.063 61.300 -0.356 0.000 1.368 31 I CB -0.432 37.106 38.000 -0.771 0.000 1.058 31 I HN 0.363 nan 8.210 nan 0.000 0.410 32 A N 1.062 123.714 122.820 -0.279 0.000 1.865 32 A HA -0.290 4.030 4.320 0.000 0.000 0.217 32 A C 2.445 179.979 177.584 -0.084 0.000 1.191 32 A CA 2.145 54.155 52.037 -0.045 0.000 0.623 32 A CB -0.831 18.212 19.000 0.072 0.000 0.826 32 A HN 0.387 nan 8.150 nan 0.000 0.444 33 R N -0.449 119.981 120.500 -0.116 0.000 2.119 33 R HA -0.258 4.082 4.340 0.000 0.000 0.246 33 R C 2.064 178.285 176.300 -0.131 0.000 1.146 33 R CA 2.215 58.243 56.100 -0.121 0.000 0.962 33 R CB -0.269 29.942 30.300 -0.149 0.000 0.863 33 R HN 0.533 nan 8.270 nan 0.000 0.442 34 E N 0.757 120.867 120.200 -0.151 0.000 2.107 34 E HA -0.111 4.239 4.350 0.000 0.000 0.191 34 E C 1.874 178.313 176.600 -0.269 0.000 0.982 34 E CA 1.487 57.767 56.400 -0.199 0.000 0.809 34 E CB -0.153 29.444 29.700 -0.172 0.000 0.756 34 E HN 0.672 nan 8.360 nan 0.000 0.459 35 I N -1.921 118.526 120.570 -0.205 0.000 3.419 35 I HA 0.128 4.298 4.170 0.000 0.000 0.286 35 I C 0.997 177.060 176.117 -0.091 0.000 1.268 35 I CA -0.169 61.029 61.300 -0.170 0.000 1.414 35 I CB -0.183 37.781 38.000 -0.061 0.000 1.074 35 I HN -0.159 nan 8.210 nan 0.000 0.457 36 K N 2.191 122.549 120.400 -0.070 0.000 2.485 36 K HA 0.203 4.523 4.320 0.000 0.000 0.277 36 K C 1.184 177.757 176.600 -0.045 0.000 0.990 36 K CA 1.223 57.489 56.287 -0.036 0.000 0.994 36 K CB 0.295 32.780 32.500 -0.025 0.000 0.906 36 K HN 0.500 nan 8.250 nan 0.000 0.488 37 G N 2.665 111.451 108.800 -0.023 0.000 2.225 37 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 37 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 37 G C -0.097 174.784 174.900 -0.032 0.000 0.988 37 G CA 0.364 45.448 45.100 -0.027 0.000 0.625 37 G HN 0.605 nan 8.290 nan 0.000 0.527 38 K N 0.574 120.949 120.400 -0.041 0.000 2.102 38 K HA 0.527 4.847 4.320 0.000 0.000 0.244 38 K C 0.365 176.957 176.600 -0.014 0.000 1.021 38 K CA -0.140 56.124 56.287 -0.038 0.000 0.913 38 K CB 0.602 33.065 32.500 -0.062 0.000 1.062 38 K HN 0.068 nan 8.250 nan 0.000 0.485 39 T N 0.869 115.420 114.554 -0.005 0.000 2.913 39 T HA 0.121 4.471 4.350 0.000 0.000 0.297 39 T C 1.338 176.049 174.700 0.018 0.000 1.029 39 T CA -0.032 62.071 62.100 0.006 0.000 1.104 39 T CB 1.351 70.225 68.868 0.010 0.000 0.964 39 T HN 0.673 nan 8.240 nan 0.000 0.532 40 A N 3.273 126.106 122.820 0.020 0.000 1.873 40 A HA -0.052 4.268 4.320 0.000 0.000 0.218 40 A C 2.462 180.074 177.584 0.047 0.000 1.193 40 A CA 2.309 54.367 52.037 0.034 0.000 0.629 40 A CB -1.434 17.583 19.000 0.028 0.000 0.826 40 A HN 0.938 nan 8.150 nan 0.000 0.447 41 G N -0.830 107.994 108.800 0.041 0.000 2.442 41 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 41 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 41 G C 1.428 176.361 174.900 0.055 0.000 1.141 41 G CA 1.056 46.184 45.100 0.047 0.000 0.763 41 G HN 0.686 nan 8.290 nan 0.000 0.554 42 E N 0.489 120.718 120.200 0.049 0.000 2.051 42 E HA -0.051 4.299 4.350 0.000 0.000 0.192 42 E C 2.968 179.623 176.600 0.092 0.000 0.991 42 E CA 0.786 57.220 56.400 0.056 0.000 0.799 42 E CB -0.207 29.509 29.700 0.027 0.000 0.748 42 E HN 0.402 nan 8.360 nan 0.000 0.449 43 A N 0.993 123.861 122.820 0.080 0.000 1.908 43 A HA -0.174 4.146 4.320 0.000 0.000 0.218 43 A C 2.523 180.209 177.584 0.169 0.000 1.181 43 A CA 1.378 53.488 52.037 0.123 0.000 0.627 43 A CB -0.776 18.281 19.000 0.095 0.000 0.818 43 A HN 0.121 nan 8.150 nan 0.000 0.445 44 V N 0.714 120.700 119.914 0.120 0.000 2.287 44 V HA -0.269 3.851 4.120 0.000 0.000 0.248 44 V C 2.197 178.348 176.094 0.096 0.000 1.053 44 V CA 2.348 64.710 62.300 0.103 0.000 1.027 44 V CB -0.846 31.023 31.823 0.077 0.000 0.646 44 V HN 0.513 nan 8.190 nan 0.000 0.447 45 D N -1.233 119.224 120.400 0.095 0.000 2.144 45 D HA -0.196 4.444 4.640 0.000 0.000 0.199 45 D C 1.915 178.272 176.300 0.095 0.000 0.984 45 D CA 1.546 55.594 54.000 0.080 0.000 0.834 45 D CB -0.242 40.604 40.800 0.076 0.000 0.955 45 D HN 0.604 nan 8.370 nan 0.000 0.465 46 Y N 1.493 121.805 120.300 0.020 0.000 2.133 46 Y HA -0.128 4.422 4.550 0.000 0.000 0.287 46 Y C 2.230 178.142 175.900 0.019 0.000 1.134 46 Y CA 1.301 59.410 58.100 0.016 0.000 1.133 46 Y CB -0.460 38.004 38.460 0.007 0.000 0.987 46 Y HN -0.120 nan 8.280 nan 0.000 0.502 47 L N 0.085 121.318 121.223 0.017 0.000 2.131 47 L HA -0.202 4.138 4.340 0.000 0.000 0.210 47 L C 2.253 179.073 176.870 -0.083 0.000 1.092 47 L CA 1.660 56.461 54.840 -0.065 0.000 0.759 47 L CB -0.547 41.560 42.059 0.080 0.000 0.903 47 L HN 0.315 nan 8.230 nan 0.000 0.435 48 E N 0.123 120.300 120.200 -0.038 0.000 2.150 48 E HA -0.154 4.196 4.350 0.000 0.000 0.193 48 E C 2.277 178.838 176.600 -0.066 0.000 0.985 48 E CA 0.957 57.339 56.400 -0.030 0.000 0.814 48 E CB -0.063 29.637 29.700 -0.002 0.000 0.752 48 E HN 0.500 nan 8.360 nan 0.000 0.466 49 A N 0.755 123.511 122.820 -0.107 0.000 1.970 49 A HA -0.065 4.255 4.320 0.000 0.000 0.216 49 A C 2.406 179.908 177.584 -0.137 0.000 1.170 49 A CA 0.608 52.576 52.037 -0.114 0.000 0.645 49 A CB -0.271 18.661 19.000 -0.113 0.000 0.816 49 A HN 0.080 nan 8.150 nan 0.000 0.447 50 V N 0.394 120.178 119.914 -0.217 0.000 2.307 50 V HA -0.254 3.866 4.120 0.000 0.000 0.245 50 V C 2.397 178.470 176.094 -0.036 0.000 1.045 50 V CA 2.027 64.250 62.300 -0.129 0.000 1.024 50 V CB -0.656 31.020 31.823 -0.245 0.000 0.651 50 V HN 0.580 nan 8.190 nan 0.000 0.449 51 I N -0.056 120.479 120.570 -0.058 0.000 2.335 51 I HA -0.237 3.933 4.170 0.000 0.000 0.251 51 I C 2.503 178.580 176.117 -0.067 0.000 1.129 51 I CA 1.492 62.770 61.300 -0.037 0.000 1.402 51 I CB -0.276 37.712 38.000 -0.021 0.000 1.069 51 I HN 0.320 nan 8.210 nan 0.000 0.424 52 E N 0.690 120.840 120.200 -0.083 0.000 2.285 52 E HA -0.015 4.335 4.350 0.000 0.000 0.194 52 E C 1.480 177.974 176.600 -0.176 0.000 0.997 52 E CA 0.883 57.222 56.400 -0.102 0.000 0.845 52 E CB -0.005 29.648 29.700 -0.078 0.000 0.782 52 E HN 0.446 nan 8.360 nan 0.000 0.491 53 G N 0.350 109.008 108.800 -0.238 0.000 2.141 53 G HA2 -0.227 3.733 3.960 0.000 0.000 0.231 53 G HA3 -0.227 3.733 3.960 0.000 0.000 0.231 53 G C 0.497 175.181 174.900 -0.359 0.000 0.984 53 G CA 0.445 45.213 45.100 -0.552 0.000 0.660 53 G HN 0.309 nan 8.290 nan 0.000 0.525 54 D N -0.522 119.803 120.400 -0.126 0.000 2.354 54 D HA 0.192 4.832 4.640 0.000 0.000 0.209 54 D C 0.948 177.276 176.300 0.047 0.000 1.015 54 D CA 0.861 54.837 54.000 -0.039 0.000 0.867 54 D CB 0.583 41.359 40.800 -0.041 0.000 0.933 54 D HN 0.472 nan 8.370 nan 0.000 0.520 55 Q N 0.748 120.599 119.800 0.084 0.000 2.274 55 Q HA 0.302 4.642 4.340 0.000 0.000 0.268 55 Q C -2.785 173.256 176.000 0.069 0.000 1.015 55 Q CA -1.853 53.980 55.803 0.050 0.000 0.775 55 Q CB 3.235 31.895 28.738 -0.130 0.000 1.256 55 Q HN -0.113 nan 8.270 nan 0.000 0.442 56 P HA 0.208 nan 4.420 nan 0.000 0.286 56 P C -0.835 176.379 177.300 -0.143 0.000 1.261 56 P CA -0.414 62.480 63.100 -0.345 0.000 0.821 56 P CB 1.442 32.906 31.700 -0.394 0.000 1.013 57 V N 5.180 124.977 119.914 -0.196 0.000 2.364 57 V HA 0.219 4.339 4.120 0.000 0.000 0.272 57 V C -2.054 174.082 176.094 0.071 0.000 1.036 57 V CA -2.014 60.318 62.300 0.053 0.000 0.880 57 V CB 0.905 32.804 31.823 0.126 0.000 0.991 57 V HN 0.523 nan 8.190 nan 0.000 0.460 58 P HA 0.091 nan 4.420 nan 0.000 0.263 58 P C -0.600 176.907 177.300 0.346 0.000 1.195 58 P CA 0.402 63.609 63.100 0.178 0.000 0.762 58 P CB 0.060 31.800 31.700 0.067 0.000 0.799 59 F N 3.463 123.457 119.950 0.073 0.000 2.300 59 F HA 0.219 4.746 4.527 0.000 0.000 0.364 59 F C 1.471 177.324 175.800 0.089 0.000 1.090 59 F CA -0.535 57.500 58.000 0.059 0.000 1.200 59 F CB 0.734 39.800 39.000 0.111 0.000 1.493 59 F HN 0.250 nan 8.300 nan 0.000 0.518 60 K N 1.237 121.542 120.400 -0.158 0.000 2.186 60 K HA -0.103 4.217 4.320 0.000 0.000 0.202 60 K C 1.600 178.030 176.600 -0.282 0.000 1.052 60 K CA 0.720 56.641 56.287 -0.611 0.000 0.965 60 K CB 0.274 32.183 32.500 -0.986 0.000 0.746 60 K HN 0.567 nan 8.250 nan 0.000 0.457 61 Q N -0.162 119.476 119.800 -0.270 0.000 2.499 61 Q HA 0.010 4.350 4.340 0.000 0.000 0.213 61 Q C 0.235 176.002 176.000 -0.388 0.000 0.929 61 Q CA 0.185 55.765 55.803 -0.372 0.000 0.904 61 Q CB 0.724 29.110 28.738 -0.586 0.000 1.052 61 Q HN 0.312 nan 8.270 nan 0.000 0.589 62 H N 1.992 121.012 119.070 -0.083 0.000 2.745 62 H HA 0.131 4.687 4.556 0.000 0.000 0.235 62 H C -0.445 174.945 175.328 0.102 0.000 1.815 62 H CA 0.023 56.041 56.048 -0.049 0.000 1.321 62 H CB -0.189 29.467 29.762 -0.176 0.000 1.716 62 H HN 0.416 nan 8.280 nan 0.000 0.546 63 N N -0.522 118.318 118.700 0.234 0.000 2.235 63 N HA -0.069 4.671 4.740 0.000 0.000 0.231 63 N C -0.152 175.488 175.510 0.217 0.000 1.177 63 N CA -0.426 52.813 53.050 0.314 0.000 0.874 63 N CB 0.066 38.777 38.487 0.373 0.000 1.097 63 N HN 0.052 nan 8.380 nan 0.000 0.518 64 S N -0.421 115.381 115.700 0.171 0.000 2.515 64 S HA 0.435 4.905 4.470 0.000 0.000 0.285 64 S C 1.431 176.094 174.600 0.104 0.000 1.265 64 S CA 0.056 58.327 58.200 0.118 0.000 1.079 64 S CB 0.190 63.447 63.200 0.096 0.000 0.877 64 S HN 0.713 nan 8.310 nan 0.000 0.493 65 G N 1.718 110.561 108.800 0.072 0.000 2.184 65 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 65 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 65 G C 0.094 175.020 174.900 0.043 0.000 0.975 65 G CA -0.003 45.124 45.100 0.045 0.000 0.642 65 G HN 1.108 nan 8.290 nan 0.000 0.536 66 V N 1.452 121.414 119.914 0.080 0.000 2.508 66 V HA 0.543 4.663 4.120 0.000 0.000 0.281 66 V C 1.487 177.595 176.094 0.023 0.000 1.041 66 V CA 0.142 62.480 62.300 0.064 0.000 1.016 66 V CB 1.086 32.983 31.823 0.124 0.000 0.984 66 V HN 0.711 nan 8.190 nan 0.000 0.478 67 G N 3.131 111.918 108.800 -0.022 0.000 2.442 67 G HA2 0.237 4.197 3.960 0.000 0.000 0.249 67 G HA3 0.237 4.197 3.960 0.000 0.000 0.249 67 G C -0.191 174.726 174.900 0.029 0.000 1.263 67 G CA -0.346 44.724 45.100 -0.051 0.000 0.846 67 G HN 0.848 nan 8.290 nan 0.000 0.555 68 H N 0.792 119.811 119.070 -0.086 0.000 2.771 68 H HA 0.200 4.756 4.556 0.000 0.000 0.364 68 H C -0.036 175.241 175.328 -0.085 0.000 1.133 68 H CA -0.127 55.858 56.048 -0.105 0.000 1.423 68 H CB 0.900 30.595 29.762 -0.112 0.000 1.425 68 H HN 0.121 nan 8.280 nan 0.000 0.606 69 K N 1.238 121.655 120.400 0.029 0.000 2.397 69 K HA 0.092 4.412 4.320 0.000 0.000 0.253 69 K C 0.706 177.303 176.600 -0.005 0.000 0.932 69 K CA -0.411 55.873 56.287 -0.006 0.000 0.795 69 K CB 2.065 34.522 32.500 -0.072 0.000 1.159 69 K HN 0.726 nan 8.250 nan 0.000 0.424 70 S N 1.925 117.633 115.700 0.013 0.000 2.399 70 S HA -0.130 4.340 4.470 0.000 0.000 0.231 70 S C 1.209 175.816 174.600 0.011 0.000 1.022 70 S CA 0.968 59.174 58.200 0.009 0.000 0.983 70 S CB -0.057 63.153 63.200 0.016 0.000 0.803 70 S HN 0.558 nan 8.310 nan 0.000 0.480 71 K N 0.875 121.289 120.400 0.022 0.000 2.486 71 K HA 0.190 4.510 4.320 0.000 0.000 0.194 71 K C -0.280 176.339 176.600 0.032 0.000 1.033 71 K CA 0.076 56.382 56.287 0.032 0.000 1.004 71 K CB -0.042 32.488 32.500 0.049 0.000 0.798 71 K HN 0.246 nan 8.250 nan 0.000 0.495 72 V N 2.573 122.499 119.914 0.020 0.000 2.470 72 V HA -0.006 4.114 4.120 0.000 0.000 0.276 72 V C -0.246 175.874 176.094 0.043 0.000 1.040 72 V CA -0.362 61.964 62.300 0.042 0.000 1.008 72 V CB 0.855 32.710 31.823 0.054 0.000 0.990 72 V HN 0.114 nan 8.190 nan 0.000 0.477 73 D N 3.726 124.160 120.400 0.057 0.000 2.232 73 D HA 0.546 5.186 4.640 0.000 0.000 0.242 73 D C 0.964 177.309 176.300 0.076 0.000 1.093 73 D CA 0.879 54.907 54.000 0.047 0.000 0.845 73 D CB 1.311 42.130 40.800 0.032 0.000 1.124 73 D HN 0.779 nan 8.370 nan 0.000 0.467 74 G N 3.361 112.203 108.800 0.069 0.000 2.184 74 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 74 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 74 G C -0.062 174.976 174.900 0.230 0.000 0.975 74 G CA 0.376 45.538 45.100 0.104 0.000 0.642 74 G HN 0.503 nan 8.290 nan 0.000 0.536 75 W N -0.534 120.723 121.300 -0.073 0.000 2.940 75 W HA 0.435 5.095 4.660 0.000 0.000 0.394 75 W C -0.177 176.252 176.519 -0.150 0.000 1.155 75 W CA 0.403 57.691 57.345 -0.096 0.000 1.165 75 W CB 0.779 30.198 29.460 -0.069 0.000 1.492 75 W HN 0.087 nan 8.180 nan 0.000 0.593 76 D N 0.623 120.506 120.400 -0.862 0.000 2.871 76 D HA 0.223 4.863 4.640 0.000 0.000 0.291 76 D C 0.423 176.467 176.300 -0.426 0.000 1.150 76 D CA 0.196 53.733 54.000 -0.772 0.000 0.999 76 D CB -0.639 39.304 40.800 -1.427 0.000 1.452 76 D HN 0.300 nan 8.370 nan 0.000 0.465 77 A N 0.086 122.700 122.820 -0.344 0.000 2.401 77 A HA 0.644 4.964 4.320 0.000 0.000 0.259 77 A C 0.529 178.183 177.584 0.118 0.000 1.103 77 A CA 0.444 52.512 52.037 0.051 0.000 0.789 77 A CB 0.278 19.399 19.000 0.203 0.000 1.035 77 A HN 0.507 nan 8.150 nan 0.000 0.491 78 G N 1.141 109.861 108.800 -0.134 0.000 2.646 78 G HA2 0.625 4.585 3.960 0.000 0.000 0.291 78 G HA3 0.625 4.585 3.960 0.000 0.000 0.291 78 G C -0.932 173.503 174.900 -0.775 0.000 1.445 78 G CA -0.705 44.163 45.100 -0.387 0.000 0.814 78 G HN 0.808 nan 8.290 nan 0.000 0.495 79 R N -1.410 118.406 120.500 -1.140 0.000 2.870 79 R HA 0.456 4.796 4.340 0.000 0.000 0.262 79 R C -1.439 174.281 176.300 -0.967 0.000 1.112 79 R CA -0.887 54.557 56.100 -1.093 0.000 0.976 79 R CB 1.689 31.304 30.300 -1.141 0.000 1.261 79 R HN 0.522 nan 8.270 nan 0.000 0.453 80 Y N 0.883 121.019 120.300 -0.274 0.000 2.562 80 Y HA 0.261 4.811 4.550 0.000 0.000 0.363 80 Y C -1.951 173.858 175.900 -0.152 0.000 0.991 80 Y CA -1.876 56.116 58.100 -0.180 0.000 1.121 80 Y CB 0.714 39.089 38.460 -0.142 0.000 1.159 80 Y HN 0.167 nan 8.280 nan 0.000 0.651 81 P HA 0.007 nan 4.420 nan 0.000 0.264 81 P C 0.268 177.573 177.300 0.009 0.000 1.537 81 P CA 0.235 63.268 63.100 -0.112 0.000 1.189 81 P CB 0.622 32.145 31.700 -0.294 0.000 1.687 82 E N 2.841 123.065 120.200 0.040 0.000 2.106 82 E HA -0.214 4.136 4.350 0.000 0.000 0.192 82 E C 1.779 178.426 176.600 0.078 0.000 0.984 82 E CA 0.758 57.187 56.400 0.048 0.000 0.806 82 E CB -0.230 29.492 29.700 0.036 0.000 0.750 82 E HN 0.262 nan 8.360 nan 0.000 0.458 83 K N 0.870 121.332 120.400 0.104 0.000 1.985 83 K HA -0.140 4.180 4.320 0.000 0.000 0.210 83 K C 2.313 179.008 176.600 0.157 0.000 1.047 83 K CA 1.469 57.829 56.287 0.122 0.000 0.932 83 K CB -0.371 32.208 32.500 0.131 0.000 0.716 83 K HN 0.208 nan 8.250 nan 0.000 0.439 84 A N 0.515 123.455 122.820 0.199 0.000 1.978 84 A HA -0.142 4.178 4.320 0.000 0.000 0.220 84 A C 2.156 179.926 177.584 0.310 0.000 1.170 84 A CA 2.073 54.274 52.037 0.273 0.000 0.636 84 A CB -0.583 18.578 19.000 0.269 0.000 0.810 84 A HN 0.378 nan 8.150 nan 0.000 0.448 85 S N -0.351 115.442 115.700 0.156 0.000 2.368 85 S HA -0.143 4.327 4.470 0.000 0.000 0.225 85 S C 1.935 176.643 174.600 0.180 0.000 1.030 85 S CA 1.615 59.888 58.200 0.121 0.000 0.999 85 S CB -0.205 63.016 63.200 0.036 0.000 0.844 85 S HN 0.650 nan 8.310 nan 0.000 0.459 86 K N 1.258 121.744 120.400 0.143 0.000 2.097 86 K HA 0.031 4.351 4.320 0.000 0.000 0.205 86 K C 2.344 179.026 176.600 0.135 0.000 1.050 86 K CA 1.113 57.470 56.287 0.117 0.000 0.938 86 K CB -0.264 32.286 32.500 0.084 0.000 0.718 86 K HN 0.327 nan 8.250 nan 0.000 0.442 87 A N 0.608 123.530 122.820 0.169 0.000 1.930 87 A HA -0.108 4.212 4.320 0.000 0.000 0.217 87 A C 1.838 179.477 177.584 0.092 0.000 1.175 87 A CA 1.107 53.214 52.037 0.116 0.000 0.627 87 A CB -0.556 18.509 19.000 0.110 0.000 0.815 87 A HN 0.171 nan 8.150 nan 0.000 0.443 88 F N -0.030 119.949 119.950 0.049 0.000 2.234 88 F HA -0.030 4.497 4.527 0.000 0.000 0.299 88 F C 2.033 177.862 175.800 0.047 0.000 1.087 88 F CA 0.985 59.014 58.000 0.049 0.000 1.340 88 F CB -0.302 38.733 39.000 0.058 0.000 1.031 88 F HN 0.098 nan 8.300 nan 0.000 0.500 89 L N -0.532 120.819 121.223 0.214 0.000 2.093 89 L HA -0.218 4.122 4.340 0.000 0.000 0.208 89 L C 1.912 178.831 176.870 0.081 0.000 1.085 89 L CA 1.126 56.046 54.840 0.132 0.000 0.755 89 L CB -0.566 41.556 42.059 0.105 0.000 0.904 89 L HN 0.024 nan 8.230 nan 0.000 0.435 90 D N -0.180 120.256 120.400 0.061 0.000 2.144 90 D HA -0.166 4.474 4.640 0.000 0.000 0.200 90 D C 1.998 178.302 176.300 0.008 0.000 0.978 90 D CA 0.882 54.899 54.000 0.028 0.000 0.833 90 D CB -0.066 40.744 40.800 0.016 0.000 0.961 90 D HN 0.107 nan 8.370 nan 0.000 0.470 91 L N 0.209 121.421 121.223 -0.019 0.000 2.093 91 L HA -0.057 4.283 4.340 0.000 0.000 0.208 91 L C 1.948 178.821 176.870 0.004 0.000 1.085 91 L CA 1.386 56.197 54.840 -0.049 0.000 0.755 91 L CB -0.362 41.596 42.059 -0.167 0.000 0.904 91 L HN 0.009 nan 8.230 nan 0.000 0.435 92 L N -0.744 120.503 121.223 0.040 0.000 2.131 92 L HA -0.132 4.208 4.340 0.000 0.000 0.206 92 L C 2.529 179.427 176.870 0.047 0.000 1.087 92 L CA 1.330 56.204 54.840 0.057 0.000 0.767 92 L CB -0.547 41.564 42.059 0.088 0.000 0.917 92 L HN 0.407 nan 8.230 nan 0.000 0.441 93 E N 0.561 120.788 120.200 0.044 0.000 2.110 93 E HA -0.279 4.071 4.350 0.000 0.000 0.193 93 E C 1.884 178.504 176.600 0.032 0.000 0.988 93 E CA 1.628 58.051 56.400 0.038 0.000 0.804 93 E CB 0.050 29.770 29.700 0.034 0.000 0.745 93 E HN 0.422 nan 8.360 nan 0.000 0.458 94 N N 0.120 118.836 118.700 0.026 0.000 2.109 94 N HA -0.121 4.619 4.740 0.000 0.000 0.188 94 N C 1.718 177.249 175.510 0.035 0.000 1.034 94 N CA 1.897 54.962 53.050 0.024 0.000 0.846 94 N CB -0.293 38.205 38.487 0.017 0.000 1.010 94 N HN 0.239 nan 8.380 nan 0.000 0.425 95 A N 0.228 123.069 122.820 0.035 0.000 1.859 95 A HA -0.136 4.184 4.320 0.000 0.000 0.217 95 A C 2.403 180.012 177.584 0.041 0.000 1.198 95 A CA 1.984 54.043 52.037 0.036 0.000 0.629 95 A CB -1.209 17.809 19.000 0.029 0.000 0.830 95 A HN 0.200 nan 8.150 nan 0.000 0.446 96 V N -0.071 119.868 119.914 0.042 0.000 2.469 96 V HA -0.200 3.920 4.120 0.000 0.000 0.251 96 V C 2.713 178.849 176.094 0.069 0.000 1.064 96 V CA 1.972 64.302 62.300 0.051 0.000 1.066 96 V CB -1.353 30.498 31.823 0.048 0.000 0.667 96 V HN 0.666 nan 8.190 nan 0.000 0.461 97 G N -0.243 108.593 108.800 0.061 0.000 2.394 97 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 97 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 97 G C 1.370 176.327 174.900 0.095 0.000 1.165 97 G CA 0.918 46.057 45.100 0.065 0.000 0.784 97 G HN 0.611 nan 8.290 nan 0.000 0.535 98 N N 0.908 119.662 118.700 0.091 0.000 2.120 98 N HA -0.045 4.695 4.740 0.000 0.000 0.188 98 N C 2.564 178.187 175.510 0.189 0.000 1.024 98 N CA 0.833 53.959 53.050 0.127 0.000 0.852 98 N CB -0.151 38.392 38.487 0.093 0.000 1.003 98 N HN 0.339 nan 8.380 nan 0.000 0.424 99 A N 1.522 124.442 122.820 0.166 0.000 1.883 99 A HA -0.200 4.120 4.320 0.000 0.000 0.217 99 A C 1.716 179.483 177.584 0.304 0.000 1.186 99 A CA 1.660 53.850 52.037 0.254 0.000 0.624 99 A CB -0.390 18.683 19.000 0.122 0.000 0.822 99 A HN 0.157 nan 8.150 nan 0.000 0.444 100 D N -1.498 119.020 120.400 0.196 0.000 2.144 100 D HA -0.140 4.500 4.640 0.000 0.000 0.199 100 D C 1.690 178.078 176.300 0.147 0.000 0.984 100 D CA 1.647 55.740 54.000 0.154 0.000 0.834 100 D CB -0.485 40.385 40.800 0.117 0.000 0.955 100 D HN 0.686 nan 8.370 nan 0.000 0.465 101 H N 0.685 119.793 119.070 0.063 0.000 2.521 101 H HA 0.036 4.592 4.556 0.000 0.000 0.286 101 H C 1.398 176.736 175.328 0.018 0.000 1.034 101 H CA 1.200 57.269 56.048 0.035 0.000 1.278 101 H CB 0.167 29.952 29.762 0.038 0.000 1.386 101 H HN 0.133 nan 8.280 nan 0.000 0.567 102 Q N -1.468 118.346 119.800 0.022 0.000 2.319 102 Q HA 0.205 4.545 4.340 0.000 0.000 0.202 102 Q C 1.120 176.936 176.000 -0.307 0.000 0.896 102 Q CA 0.349 56.088 55.803 -0.107 0.000 0.942 102 Q CB 1.111 29.908 28.738 0.099 0.000 1.083 102 Q HN 0.641 nan 8.270 nan 0.000 0.510 103 G N 0.173 108.850 108.800 -0.204 0.000 2.218 103 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 103 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 103 G C 0.011 174.785 174.900 -0.210 0.000 0.994 103 G CA -0.463 44.486 45.100 -0.251 0.000 0.637 103 G HN 0.239 nan 8.290 nan 0.000 0.505 104 F N 1.128 121.077 119.950 -0.002 0.000 2.390 104 F HA 0.537 5.064 4.527 0.000 0.000 0.307 104 F C 0.868 176.675 175.800 0.011 0.000 1.227 104 F CA -0.003 57.999 58.000 0.004 0.000 1.179 104 F CB 0.430 39.434 39.000 0.007 0.000 1.280 104 F HN -0.050 nan 8.300 nan 0.000 0.548 105 D N 0.452 121.000 120.400 0.247 0.000 2.499 105 D HA 0.195 4.835 4.640 0.000 0.000 0.225 105 D C 1.129 177.497 176.300 0.114 0.000 1.124 105 D CA -0.060 54.020 54.000 0.134 0.000 0.938 105 D CB 0.693 41.550 40.800 0.095 0.000 1.014 105 D HN 0.583 nan 8.370 nan 0.000 0.517 106 G N 3.049 111.917 108.800 0.113 0.000 2.599 106 G HA2 -0.349 3.611 3.960 0.000 0.000 0.219 106 G HA3 -0.349 3.611 3.960 0.000 0.000 0.219 106 G C 1.228 176.153 174.900 0.043 0.000 1.193 106 G CA 0.850 45.994 45.100 0.073 0.000 0.778 106 G HN 0.558 nan 8.290 nan 0.000 0.589 107 E N 0.570 120.798 120.200 0.047 0.000 2.118 107 E HA -0.055 4.295 4.350 0.000 0.000 0.195 107 E C 2.783 179.401 176.600 0.030 0.000 0.992 107 E CA 0.831 57.253 56.400 0.038 0.000 0.804 107 E CB -0.213 29.511 29.700 0.040 0.000 0.741 107 E HN 0.460 nan 8.360 nan 0.000 0.458 108 A N 0.631 123.470 122.820 0.032 0.000 2.167 108 A HA 0.020 4.340 4.320 0.000 0.000 0.214 108 A C 1.191 178.781 177.584 0.010 0.000 1.151 108 A CA 0.143 52.194 52.037 0.025 0.000 0.735 108 A CB -0.229 18.790 19.000 0.033 0.000 0.802 108 A HN 0.123 nan 8.150 nan 0.000 0.467 109 M N 0.978 120.576 119.600 -0.003 0.000 2.238 109 M HA 0.103 4.583 4.480 0.000 0.000 0.347 109 M C -0.115 176.168 176.300 -0.030 0.000 1.173 109 M CA 0.275 55.552 55.300 -0.039 0.000 1.147 109 M CB 0.775 33.317 32.600 -0.097 0.000 1.547 109 M HN 0.164 nan 8.290 nan 0.000 0.455 110 T N 3.957 118.490 114.554 -0.035 0.000 2.910 110 T HA 0.352 4.702 4.350 0.000 0.000 0.293 110 T C 0.277 174.965 174.700 -0.019 0.000 1.015 110 T CA -0.412 61.676 62.100 -0.022 0.000 1.094 110 T CB 0.343 69.200 68.868 -0.019 0.000 0.968 110 T HN 0.450 nan 8.240 nan 0.000 0.521 111 I N 3.580 124.147 120.570 -0.004 0.000 2.293 111 I HA 0.107 4.277 4.170 0.000 0.000 0.299 111 I C 1.724 177.856 176.117 0.025 0.000 1.153 111 I CA -0.056 61.251 61.300 0.012 0.000 1.302 111 I CB 0.300 38.311 38.000 0.019 0.000 1.460 111 I HN 0.700 nan 8.210 nan 0.000 0.552 112 K N 5.135 125.554 120.400 0.032 0.000 2.097 112 K HA -0.089 4.231 4.320 0.000 0.000 0.205 112 K C 0.566 177.251 176.600 0.143 0.000 1.050 112 K CA 1.254 57.574 56.287 0.056 0.000 0.938 112 K CB 0.288 32.808 32.500 0.033 0.000 0.718 112 K HN 0.574 nan 8.250 nan 0.000 0.442 113 H N -0.873 118.210 119.070 0.022 0.000 2.947 113 H HA 0.329 4.885 4.556 0.000 0.000 0.354 113 H C -2.164 173.211 175.328 0.077 0.000 1.085 113 H CA -0.755 55.323 56.048 0.049 0.000 1.253 113 H CB 2.048 31.847 29.762 0.062 0.000 1.757 113 H HN -0.043 nan 8.280 nan 0.000 0.523 114 V N 4.050 123.752 119.914 -0.354 0.000 2.711 114 V HA 0.789 4.909 4.120 0.000 0.000 0.304 114 V C -1.720 174.209 176.094 -0.277 0.000 1.097 114 V CA 0.204 62.360 62.300 -0.240 0.000 0.906 114 V CB 1.323 33.148 31.823 0.003 0.000 1.015 114 V HN 0.988 nan 8.190 nan 0.000 0.427 115 A N 5.070 127.768 122.820 -0.203 0.000 2.540 115 A HA 0.968 5.288 4.320 0.000 0.000 0.297 115 A C -0.629 176.941 177.584 -0.024 0.000 1.056 115 A CA -0.009 51.958 52.037 -0.117 0.000 0.700 115 A CB 1.661 20.587 19.000 -0.123 0.000 1.280 115 A HN 2.137 nan 8.150 nan 0.000 0.398 116 A N 1.375 124.169 122.820 -0.042 0.000 2.303 116 A HA 0.833 5.153 4.320 0.000 0.000 0.317 116 A C -0.664 176.937 177.584 0.028 0.000 1.149 116 A CA -0.311 51.797 52.037 0.119 0.000 0.822 116 A CB 0.413 19.555 19.000 0.237 0.000 1.131 116 A HN 1.010 nan 8.150 nan 0.000 0.493 117 H N 0.142 119.375 119.070 0.272 0.000 2.759 117 H HA 0.382 4.938 4.556 0.000 0.000 0.354 117 H C -0.605 174.541 175.328 -0.303 0.000 1.074 117 H CA -0.585 55.504 56.048 0.068 0.000 1.226 117 H CB 1.581 31.337 29.762 -0.010 0.000 1.648 117 H HN 0.673 nan 8.280 nan 0.000 0.529 118 K N 2.780 122.697 120.400 -0.805 0.000 2.338 118 K HA 0.168 4.488 4.320 0.000 0.000 0.290 118 K C 0.019 176.402 176.600 -0.362 0.000 1.069 118 K CA -0.088 55.675 56.287 -0.875 0.000 0.941 118 K CB 0.392 32.130 32.500 -1.270 0.000 1.023 118 K HN 0.449 nan 8.250 nan 0.000 0.477 119 V N 3.119 122.896 119.914 -0.227 0.000 3.506 119 V HA 0.211 4.331 4.120 0.000 0.000 0.263 119 V C 0.873 176.893 176.094 -0.122 0.000 1.203 119 V CA 0.883 63.099 62.300 -0.140 0.000 1.133 119 V CB 0.055 31.817 31.823 -0.102 0.000 0.802 119 V HN 1.046 nan 8.190 nan 0.000 0.459 120 G N -0.373 108.343 108.800 -0.140 0.000 2.333 120 G HA2 0.329 4.289 3.960 0.000 0.000 0.288 120 G HA3 0.329 4.289 3.960 0.000 0.000 0.288 120 G C -1.736 173.105 174.900 -0.098 0.000 1.286 120 G CA -0.681 44.357 45.100 -0.104 0.000 0.865 120 G HN 0.084 nan 8.290 nan 0.000 0.506 121 E N -0.074 120.085 120.200 -0.069 0.000 2.275 121 E HA 0.309 4.659 4.350 0.000 0.000 0.270 121 E C -0.913 175.667 176.600 -0.034 0.000 0.882 121 E CA -0.614 55.753 56.400 -0.056 0.000 0.758 121 E CB 2.688 32.356 29.700 -0.054 0.000 1.195 121 E HN 0.502 nan 8.360 nan 0.000 0.419 122 Q N 3.286 123.071 119.800 -0.025 0.000 2.344 122 Q HA 0.078 4.418 4.340 0.000 0.000 0.253 122 Q C -0.594 175.409 176.000 0.005 0.000 1.050 122 Q CA -0.081 55.717 55.803 -0.007 0.000 0.912 122 Q CB 0.595 29.333 28.738 -0.000 0.000 1.258 122 Q HN 0.426 nan 8.270 nan 0.000 0.443 123 Q N 1.834 121.641 119.800 0.011 0.000 2.352 123 Q HA 0.409 4.749 4.340 0.000 0.000 0.260 123 Q C -0.171 175.863 176.000 0.056 0.000 0.976 123 Q CA 0.161 55.980 55.803 0.027 0.000 0.881 123 Q CB 1.217 29.967 28.738 0.020 0.000 1.235 123 Q HN 0.760 nan 8.270 nan 0.000 0.419 124 G N 1.143 109.998 108.800 0.092 0.000 2.672 124 G HA2 0.646 4.606 3.960 0.000 0.000 0.292 124 G HA3 0.646 4.606 3.960 0.000 0.000 0.292 124 G C -1.554 173.443 174.900 0.162 0.000 1.375 124 G CA -0.636 44.549 45.100 0.142 0.000 0.890 124 G HN 0.374 nan 8.290 nan 0.000 0.476 125 R N -0.290 120.288 120.500 0.130 0.000 2.532 125 R HA 0.587 4.927 4.340 0.000 0.000 0.297 125 R C -0.987 175.318 176.300 0.008 0.000 0.984 125 R CA -0.852 55.301 56.100 0.089 0.000 0.884 125 R CB 1.712 32.036 30.300 0.039 0.000 1.182 125 R HN 0.458 nan 8.270 nan 0.000 0.442 126 K N 4.778 125.174 120.400 -0.008 0.000 2.339 126 K HA 0.521 4.841 4.320 0.000 0.000 0.264 126 K C -2.622 173.896 176.600 -0.138 0.000 0.986 126 K CA -2.276 53.876 56.287 -0.225 0.000 0.866 126 K CB 1.439 33.665 32.500 -0.456 0.000 1.103 126 K HN 0.266 nan 8.250 nan 0.000 0.441 127 P HA 0.134 nan 4.420 nan 0.000 0.267 127 P C -0.720 176.526 177.300 -0.090 0.000 1.205 127 P CA -0.136 62.910 63.100 -0.091 0.000 0.765 127 P CB 0.693 32.338 31.700 -0.091 0.000 0.828 128 R N 1.833 122.304 120.500 -0.049 0.000 2.943 128 R HA 0.763 5.103 4.340 0.000 0.000 0.246 128 R C -0.092 176.194 176.300 -0.024 0.000 1.201 128 R CA -1.173 54.907 56.100 -0.034 0.000 1.056 128 R CB 0.827 31.123 30.300 -0.006 0.000 1.243 128 R HN 0.428 nan 8.270 nan 0.000 0.498 129 A N 0.907 123.718 122.820 -0.015 0.000 2.346 129 A HA 0.361 4.681 4.320 0.000 0.000 0.252 129 A C 0.470 178.050 177.584 -0.006 0.000 1.089 129 A CA -0.073 51.957 52.037 -0.011 0.000 0.797 129 A CB 0.032 19.028 19.000 -0.006 0.000 1.047 129 A HN 0.788 nan 8.150 nan 0.000 0.494 130 M N -0.811 118.785 119.600 -0.006 0.000 2.921 130 M HA -0.181 4.299 4.480 0.000 0.000 0.206 130 M C 0.927 177.225 176.300 -0.004 0.000 0.574 130 M CA 1.327 56.625 55.300 -0.003 0.000 0.746 130 M CB -2.774 29.827 32.600 0.001 0.000 2.693 130 M HN 2.475 nan 8.290 nan 0.000 0.439 131 G N 0.808 109.604 108.800 -0.007 0.000 2.198 131 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 131 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 131 G C 0.075 174.972 174.900 -0.006 0.000 1.025 131 G CA 0.833 45.929 45.100 -0.008 0.000 0.769 131 G HN 0.852 nan 8.290 nan 0.000 0.507 132 R N -0.260 120.237 120.500 -0.005 0.000 2.740 132 R HA 0.818 5.158 4.340 0.000 0.000 0.282 132 R C -0.303 175.996 176.300 -0.003 0.000 0.969 132 R CA -0.018 56.082 56.100 -0.000 0.000 0.918 132 R CB 1.666 31.969 30.300 0.005 0.000 1.175 132 R HN 0.787 nan 8.270 nan 0.000 0.464 133 A N 1.514 124.336 122.820 0.004 0.000 2.380 133 A HA 0.657 4.977 4.320 0.000 0.000 0.315 133 A C -0.972 176.629 177.584 0.029 0.000 1.101 133 A CA -0.564 51.476 52.037 0.005 0.000 0.771 133 A CB 1.681 20.681 19.000 -0.000 0.000 1.287 133 A HN 0.877 nan 8.150 nan 0.000 0.436 134 S N 0.153 115.884 115.700 0.051 0.000 2.661 134 S HA 0.823 5.293 4.470 0.000 0.000 0.285 134 S C 0.018 174.700 174.600 0.136 0.000 1.138 134 S CA -0.167 58.085 58.200 0.086 0.000 0.855 134 S CB 1.247 64.508 63.200 0.101 0.000 1.136 134 S HN 2.145 nan 8.310 nan 0.000 0.484 135 A N 1.145 124.044 122.820 0.131 0.000 2.531 135 A HA 0.411 4.731 4.320 0.000 0.000 0.236 135 A C -0.350 177.398 177.584 0.273 0.000 1.062 135 A CA -0.218 51.908 52.037 0.149 0.000 0.760 135 A CB -0.176 18.870 19.000 0.077 0.000 0.995 135 A HN 0.981 nan 8.150 nan 0.000 0.501 136 W N 4.189 125.488 121.300 -0.002 0.000 1.752 136 W HA 0.198 4.858 4.660 0.000 0.000 0.308 136 W C -1.279 175.238 176.519 -0.004 0.000 0.978 136 W CA -0.784 56.560 57.345 -0.001 0.000 1.401 136 W CB 0.721 30.181 29.460 0.001 0.000 1.522 136 W HN 0.827 nan 8.180 nan 0.000 0.359 137 N N 1.220 119.884 118.700 -0.060 0.000 2.476 137 N HA 0.458 5.198 4.740 0.000 0.000 0.276 137 N C -0.654 174.787 175.510 -0.114 0.000 1.204 137 N CA -0.280 52.738 53.050 -0.053 0.000 0.974 137 N CB 1.708 40.171 38.487 -0.039 0.000 1.204 137 N HN -0.079 nan 8.380 nan 0.000 0.543 138 S N 0.874 116.537 115.700 -0.063 0.000 2.519 138 S HA 0.508 4.978 4.470 0.000 0.000 0.309 138 S C -2.628 171.937 174.600 -0.059 0.000 1.100 138 S CA -1.078 57.084 58.200 -0.063 0.000 1.059 138 S CB 2.019 65.204 63.200 -0.026 0.000 1.008 138 S HN 0.329 nan 8.310 nan 0.000 0.478 139 P HA 0.243 nan 4.420 nan 0.000 0.271 139 P C -0.933 176.335 177.300 -0.054 0.000 1.218 139 P CA -0.372 62.687 63.100 -0.068 0.000 0.780 139 P CB 0.399 32.071 31.700 -0.046 0.000 0.901 140 Q N 0.825 120.576 119.800 -0.081 0.000 2.333 140 Q HA 0.517 4.857 4.340 0.000 0.000 0.268 140 Q C -1.176 174.774 176.000 -0.084 0.000 1.007 140 Q CA -0.821 54.943 55.803 -0.064 0.000 0.810 140 Q CB 1.841 30.540 28.738 -0.064 0.000 1.264 140 Q HN 0.170 nan 8.270 nan 0.000 0.452 141 V N 2.259 122.154 119.914 -0.031 0.000 2.540 141 V HA 0.370 4.490 4.120 0.000 0.000 0.302 141 V C -0.714 175.379 176.094 -0.001 0.000 1.035 141 V CA -0.832 61.469 62.300 0.001 0.000 0.873 141 V CB 2.047 33.944 31.823 0.124 0.000 0.992 141 V HN 0.687 nan 8.190 nan 0.000 0.428 142 D N 2.003 122.408 120.400 0.009 0.000 2.198 142 D HA 0.712 5.352 4.640 0.000 0.000 0.247 142 D C -0.941 175.388 176.300 0.047 0.000 1.010 142 D CA -0.031 53.962 54.000 -0.012 0.000 0.880 142 D CB 2.249 43.019 40.800 -0.050 0.000 1.209 142 D HN 0.441 nan 8.370 nan 0.000 0.451 143 V N 1.382 121.277 119.914 -0.032 0.000 2.817 143 V HA 0.377 4.497 4.120 0.000 0.000 0.303 143 V C -1.406 174.639 176.094 -0.081 0.000 1.151 143 V CA -0.673 61.607 62.300 -0.033 0.000 0.929 143 V CB 1.788 33.503 31.823 -0.180 0.000 1.030 143 V HN 0.629 nan 8.190 nan 0.000 0.427 144 E N 6.079 126.262 120.200 -0.028 0.000 2.222 144 E HA 0.749 5.099 4.350 0.000 0.000 0.272 144 E C -1.322 175.293 176.600 0.025 0.000 0.982 144 E CA -0.992 55.401 56.400 -0.012 0.000 0.842 144 E CB 2.680 32.386 29.700 0.010 0.000 1.144 144 E HN 0.553 nan 8.360 nan 0.000 0.397 145 L N 2.252 123.566 121.223 0.151 0.000 2.505 145 L HA 0.479 4.819 4.340 0.000 0.000 0.266 145 L C -1.909 175.049 176.870 0.147 0.000 0.954 145 L CA -0.493 54.405 54.840 0.096 0.000 0.852 145 L CB 1.798 43.884 42.059 0.045 0.000 1.282 145 L HN 0.738 nan 8.230 nan 0.000 0.403 146 I N 6.075 126.715 120.570 0.116 0.000 2.411 146 I HA 0.386 4.556 4.170 0.000 0.000 0.284 146 I C -0.743 175.378 176.117 0.007 0.000 1.012 146 I CA -0.505 60.827 61.300 0.053 0.000 1.119 146 I CB 1.615 39.669 38.000 0.090 0.000 1.261 146 I HN 0.458 nan 8.210 nan 0.000 0.448 147 L N 6.276 127.467 121.223 -0.053 0.000 2.312 147 L HA 0.489 4.829 4.340 0.000 0.000 0.281 147 L C 0.048 176.822 176.870 -0.159 0.000 1.070 147 L CA -0.168 54.618 54.840 -0.090 0.000 0.805 147 L CB 1.360 43.353 42.059 -0.110 0.000 1.174 147 L HN 0.613 nan 8.230 nan 0.000 0.434 148 E N 2.436 122.554 120.200 -0.137 0.000 2.293 148 E HA 0.260 4.610 4.350 0.000 0.000 0.270 148 E C -1.001 175.512 176.600 -0.145 0.000 0.879 148 E CA -0.740 55.566 56.400 -0.157 0.000 0.756 148 E CB 1.735 31.385 29.700 -0.083 0.000 1.208 148 E HN 0.516 nan 8.360 nan 0.000 0.428 149 E N 2.884 122.988 120.200 -0.160 0.000 2.437 149 E HA 0.130 4.480 4.350 0.000 0.000 0.263 149 E C -2.074 174.509 176.600 -0.027 0.000 1.030 149 E CA -0.520 55.838 56.400 -0.070 0.000 0.934 149 E CB 0.670 30.376 29.700 0.011 0.000 0.943 149 E HN 0.352 nan 8.360 nan 0.000 0.444 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 150 P CB 0.000 31.705 31.700 0.009 0.000 0.726