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 3f2k_1_B DATA FIRST_RESID 4 DATA SEQUENCE HELTENQKNR RFEVSSSLIL RNHNEPFLDR IVTCDEKWIL XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXKKV XVTIWWSAAG LIHYSFXXXX XXXTSEKYAQ DATA SEQUENCE EIDEXNQKLQ RLQXXXXXRK GPILLHDNAR PHVAQPTLQK LNELGYEVLP DATA SEQUENCE HPPYSPDLLP TNYHVFKHLN NFLQGKRFHN QQDAENAFQE FVESQSTDFY DATA SEQUENCE ATGINQLISR WQKCVDCNGS YF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.415 175.328 0.145 0.000 0.993 4 H CA 0.000 56.112 56.048 0.106 0.000 1.023 4 H CB 0.000 29.867 29.762 0.175 0.000 1.292 5 E N 5.426 125.321 120.200 -0.508 0.000 2.046 5 E HA 0.182 4.543 4.350 0.019 0.000 0.279 5 E C -0.028 176.225 176.600 -0.579 0.000 0.989 5 E CA -0.627 55.568 56.400 -0.342 0.000 0.798 5 E CB 1.246 30.820 29.700 -0.210 0.000 1.086 5 E HN 0.483 nan 8.360 nan 0.000 0.399 6 L N 2.782 123.857 121.223 -0.247 0.000 2.490 6 L HA 0.006 4.357 4.340 0.019 0.000 0.274 6 L C 1.352 178.135 176.870 -0.145 0.000 1.201 6 L CA 0.185 54.932 54.840 -0.154 0.000 0.869 6 L CB 0.033 41.992 42.059 -0.165 0.000 1.123 6 L HN 0.478 nan 8.230 nan 0.000 0.484 7 T N -1.338 113.154 114.554 -0.103 0.000 2.828 7 T HA 0.115 4.477 4.350 0.019 0.000 0.290 7 T C 1.017 175.688 174.700 -0.048 0.000 1.019 7 T CA -0.874 61.184 62.100 -0.070 0.000 1.031 7 T CB 1.245 70.086 68.868 -0.046 0.000 1.001 7 T HN 0.520 nan 8.240 nan 0.000 0.531 8 E N 1.228 121.402 120.200 -0.043 0.000 2.118 8 E HA -0.131 4.231 4.350 0.019 0.000 0.195 8 E C 1.963 178.547 176.600 -0.027 0.000 0.992 8 E CA 1.024 57.401 56.400 -0.039 0.000 0.804 8 E CB -0.369 29.307 29.700 -0.040 0.000 0.741 8 E HN 0.602 nan 8.360 nan 0.000 0.458 9 N N 1.005 119.697 118.700 -0.014 0.000 2.188 9 N HA -0.130 4.622 4.740 0.019 0.000 0.184 9 N C 1.839 177.359 175.510 0.017 0.000 1.018 9 N CA 0.881 53.931 53.050 0.000 0.000 0.858 9 N CB -0.191 38.302 38.487 0.010 0.000 0.989 9 N HN 0.326 nan 8.380 nan 0.000 0.426 10 Q N 0.576 120.391 119.800 0.025 0.000 2.119 10 Q HA 0.000 4.352 4.340 0.019 0.000 0.201 10 Q C 1.802 177.815 176.000 0.021 0.000 0.972 10 Q CA 1.059 56.894 55.803 0.052 0.000 0.847 10 Q CB 0.059 28.850 28.738 0.088 0.000 0.903 10 Q HN 0.339 nan 8.270 nan 0.000 0.433 11 K N 0.361 120.754 120.400 -0.013 0.000 2.057 11 K HA -0.107 4.224 4.320 0.019 0.000 0.207 11 K C 1.768 178.396 176.600 0.045 0.000 1.049 11 K CA 1.184 57.465 56.287 -0.010 0.000 0.931 11 K CB -0.031 32.451 32.500 -0.030 0.000 0.714 11 K HN 0.133 nan 8.250 nan 0.000 0.440 12 N N 0.946 119.657 118.700 0.019 0.000 2.120 12 N HA -0.166 4.585 4.740 0.019 0.000 0.188 12 N C 1.786 177.342 175.510 0.078 0.000 1.024 12 N CA 1.161 54.224 53.050 0.022 0.000 0.852 12 N CB -0.180 38.294 38.487 -0.023 0.000 1.003 12 N HN 0.083 nan 8.380 nan 0.000 0.424 13 R N 1.410 121.942 120.500 0.053 0.000 2.075 13 R HA 0.108 4.459 4.340 0.019 0.000 0.232 13 R C 2.047 178.375 176.300 0.047 0.000 1.126 13 R CA 1.192 57.320 56.100 0.047 0.000 0.963 13 R CB -0.129 30.193 30.300 0.036 0.000 0.858 13 R HN 0.149 nan 8.270 nan 0.000 0.435 14 R N -1.020 119.511 120.500 0.051 0.000 2.081 14 R HA -0.129 4.222 4.340 0.019 0.000 0.235 14 R C 2.184 178.526 176.300 0.071 0.000 1.131 14 R CA 1.820 57.944 56.100 0.040 0.000 0.960 14 R CB -0.555 29.764 30.300 0.032 0.000 0.856 14 R HN 0.259 nan 8.270 nan 0.000 0.436 15 F N 1.709 121.644 119.950 -0.025 0.000 2.075 15 F HA -0.217 4.321 4.527 0.018 0.000 0.297 15 F C 2.513 178.292 175.800 -0.035 0.000 1.113 15 F CA 1.735 59.723 58.000 -0.019 0.000 1.218 15 F CB -0.082 38.907 39.000 -0.018 0.000 0.984 15 F HN 0.020 nan 8.300 nan 0.000 0.472 16 E N -0.078 120.298 120.200 0.293 0.000 2.049 16 E HA -0.226 4.136 4.350 0.019 0.000 0.198 16 E C 2.129 178.722 176.600 -0.012 0.000 1.007 16 E CA 2.113 58.607 56.400 0.157 0.000 0.809 16 E CB -0.285 29.477 29.700 0.103 0.000 0.749 16 E HN 0.326 nan 8.360 nan 0.000 0.450 17 V N 0.437 120.321 119.914 -0.050 0.000 2.358 17 V HA -0.208 3.923 4.120 0.019 0.000 0.246 17 V C 2.448 178.375 176.094 -0.279 0.000 1.047 17 V CA 1.734 63.953 62.300 -0.135 0.000 1.035 17 V CB -0.441 31.318 31.823 -0.106 0.000 0.658 17 V HN 0.246 nan 8.190 nan 0.000 0.452 18 S N 0.032 115.575 115.700 -0.261 0.000 2.359 18 S HA -0.269 4.212 4.470 0.019 0.000 0.223 18 S C 2.278 176.652 174.600 -0.377 0.000 1.039 18 S CA 2.059 60.043 58.200 -0.360 0.000 1.042 18 S CB -0.498 62.620 63.200 -0.137 0.000 0.915 18 S HN 0.637 nan 8.310 nan 0.000 0.439 19 S N 1.012 116.513 115.700 -0.331 0.000 2.356 19 S HA -0.108 4.373 4.470 0.019 0.000 0.223 19 S C 2.055 176.543 174.600 -0.187 0.000 1.032 19 S CA 1.785 59.822 58.200 -0.272 0.000 1.005 19 S CB -0.503 62.532 63.200 -0.274 0.000 0.867 19 S HN 0.452 nan 8.310 nan 0.000 0.449 20 S N 1.450 117.042 115.700 -0.180 0.000 2.383 20 S HA 0.076 4.557 4.470 0.019 0.000 0.227 20 S C 1.804 176.288 174.600 -0.195 0.000 1.026 20 S CA 1.296 59.412 58.200 -0.140 0.000 0.981 20 S CB -0.475 62.655 63.200 -0.116 0.000 0.818 20 S HN 0.472 nan 8.310 nan 0.000 0.472 21 L N 0.847 121.826 121.223 -0.406 0.000 2.056 21 L HA -0.086 4.265 4.340 0.019 0.000 0.207 21 L C 2.221 178.876 176.870 -0.359 0.000 1.078 21 L CA 1.086 55.570 54.840 -0.593 0.000 0.749 21 L CB -0.614 40.577 42.059 -1.448 0.000 0.901 21 L HN 0.284 nan 8.230 nan 0.000 0.433 22 I N -0.051 120.362 120.570 -0.262 0.000 2.118 22 I HA -0.366 3.815 4.170 0.019 0.000 0.241 22 I C 2.481 178.673 176.117 0.124 0.000 1.070 22 I CA 1.636 63.015 61.300 0.133 0.000 1.327 22 I CB -0.281 37.783 38.000 0.106 0.000 1.034 22 I HN 0.206 nan 8.210 nan 0.000 0.405 23 L N -0.053 121.199 121.223 0.049 0.000 2.046 23 L HA -0.232 4.120 4.340 0.019 0.000 0.208 23 L C 2.773 179.728 176.870 0.142 0.000 1.077 23 L CA 1.352 56.244 54.840 0.086 0.000 0.747 23 L CB -0.664 41.414 42.059 0.031 0.000 0.896 23 L HN 0.234 nan 8.230 nan 0.000 0.432 24 R N 0.579 121.153 120.500 0.124 0.000 2.083 24 R HA -0.236 4.115 4.340 0.019 0.000 0.237 24 R C 2.106 178.599 176.300 0.322 0.000 1.137 24 R CA 2.259 58.472 56.100 0.188 0.000 0.951 24 R CB -0.253 30.133 30.300 0.143 0.000 0.851 24 R HN 0.307 nan 8.270 nan 0.000 0.434 25 N N -0.222 118.705 118.700 0.378 0.000 2.188 25 N HA -0.201 4.550 4.740 0.019 0.000 0.184 25 N C 1.869 177.460 175.510 0.135 0.000 1.018 25 N CA 1.328 54.490 53.050 0.187 0.000 0.858 25 N CB -0.195 38.273 38.487 -0.033 0.000 0.989 25 N HN 0.350 nan 8.380 nan 0.000 0.426 26 H N 0.045 119.166 119.070 0.084 0.000 2.357 26 H HA 0.001 4.569 4.556 0.019 0.000 0.301 26 H C 1.232 176.592 175.328 0.053 0.000 1.082 26 H CA 1.250 57.330 56.048 0.053 0.000 1.342 26 H CB 0.005 29.795 29.762 0.046 0.000 1.389 26 H HN 0.330 nan 8.280 nan 0.000 0.511 27 N N 0.690 119.432 118.700 0.071 0.000 2.120 27 N HA -0.095 4.656 4.740 0.019 0.000 0.188 27 N C -0.113 175.388 175.510 -0.015 0.000 1.024 27 N CA 1.135 54.187 53.050 0.003 0.000 0.852 27 N CB 0.212 38.744 38.487 0.076 0.000 1.003 27 N HN 0.533 nan 8.380 nan 0.000 0.424 28 E N 0.247 120.480 120.200 0.056 0.000 3.011 28 E HA 0.249 4.610 4.350 0.019 0.000 0.315 28 E C -2.727 173.966 176.600 0.156 0.000 1.176 28 E CA -1.349 55.100 56.400 0.081 0.000 0.819 28 E CB 1.804 31.558 29.700 0.090 0.000 1.508 28 E HN 0.037 nan 8.360 nan 0.000 0.381 29 P HA -0.112 nan 4.420 nan 0.000 0.261 29 P C -0.162 177.198 177.300 0.100 0.000 1.165 29 P CA 0.634 63.740 63.100 0.011 0.000 0.759 29 P CB 0.032 31.712 31.700 -0.033 0.000 0.772 30 F N 1.057 121.034 119.950 0.046 0.000 2.915 30 F HA 0.317 4.855 4.527 0.018 0.000 0.347 30 F C 0.822 176.649 175.800 0.045 0.000 1.104 30 F CA -0.134 57.888 58.000 0.036 0.000 1.126 30 F CB -0.710 38.313 39.000 0.037 0.000 1.145 30 F HN -0.009 nan 8.300 nan 0.000 0.541 31 L N 1.803 122.837 121.223 -0.315 0.000 2.201 31 L HA -0.144 4.207 4.340 0.019 0.000 0.212 31 L C 2.103 178.948 176.870 -0.042 0.000 1.105 31 L CA 1.591 56.310 54.840 -0.203 0.000 0.775 31 L CB -0.714 41.193 42.059 -0.254 0.000 0.913 31 L HN 0.310 nan 8.230 nan 0.000 0.440 32 D N 0.544 120.930 120.400 -0.025 0.000 2.265 32 D HA -0.235 4.416 4.640 0.019 0.000 0.208 32 D C 1.847 178.160 176.300 0.021 0.000 0.977 32 D CA 1.130 55.130 54.000 0.000 0.000 0.871 32 D CB -0.181 40.618 40.800 -0.001 0.000 0.925 32 D HN 0.342 nan 8.370 nan 0.000 0.485 33 R N -0.286 120.249 120.500 0.059 0.000 2.312 33 R HA 0.329 4.681 4.340 0.019 0.000 0.205 33 R C 0.621 176.950 176.300 0.048 0.000 0.904 33 R CA -0.288 55.839 56.100 0.045 0.000 1.052 33 R CB 0.494 30.827 30.300 0.056 0.000 1.014 33 R HN 0.171 nan 8.270 nan 0.000 0.503 34 I N 1.885 122.502 120.570 0.078 0.000 2.587 34 I HA -0.020 4.162 4.170 0.019 0.000 0.284 34 I C -0.096 176.002 176.117 -0.032 0.000 1.134 34 I CA 0.117 61.447 61.300 0.051 0.000 1.410 34 I CB 0.785 38.819 38.000 0.057 0.000 1.392 34 I HN -0.208 nan 8.210 nan 0.000 0.545 35 V N 5.736 125.650 119.914 -0.001 0.000 2.472 35 V HA 0.472 4.603 4.120 0.019 0.000 0.290 35 V C 0.160 176.181 176.094 -0.122 0.000 1.037 35 V CA -0.275 62.014 62.300 -0.018 0.000 0.908 35 V CB 1.811 33.739 31.823 0.176 0.000 0.985 35 V HN 0.784 nan 8.190 nan 0.000 0.454 36 T N 3.271 117.623 114.554 -0.337 0.000 2.903 36 T HA 0.708 5.070 4.350 0.019 0.000 0.299 36 T C -0.976 173.440 174.700 -0.473 0.000 1.093 36 T CA -0.248 61.585 62.100 -0.445 0.000 1.002 36 T CB 1.320 69.817 68.868 -0.619 0.000 1.127 36 T HN 1.186 nan 8.240 nan 0.000 0.488 37 C N 2.214 121.267 119.300 -0.411 0.000 3.288 37 C HA 0.972 5.443 4.460 0.019 0.000 0.318 37 C C -1.859 172.953 174.990 -0.297 0.000 1.356 37 C CA -0.602 58.124 59.018 -0.486 0.000 1.359 37 C CB 1.313 28.320 27.740 -1.223 0.000 1.688 37 C HN 0.944 nan 8.230 nan 0.000 0.467 38 D N -0.222 120.051 120.400 -0.211 0.000 2.653 38 D HA 0.518 5.170 4.640 0.019 0.000 0.258 38 D C -1.561 174.847 176.300 0.180 0.000 1.252 38 D CA -0.064 53.941 54.000 0.009 0.000 0.777 38 D CB 2.104 42.927 40.800 0.038 0.000 1.339 38 D HN 0.781 nan 8.370 nan 0.000 0.422 39 E N 0.370 120.680 120.200 0.184 0.000 2.204 39 E HA 0.736 5.097 4.350 0.019 0.000 0.276 39 E C -0.535 176.042 176.600 -0.039 0.000 0.974 39 E CA -0.543 55.878 56.400 0.034 0.000 0.815 39 E CB 1.575 31.214 29.700 -0.101 0.000 1.119 39 E HN 0.391 nan 8.360 nan 0.000 0.393 40 K N 2.018 122.232 120.400 -0.310 0.000 2.513 40 K HA 0.323 4.654 4.320 0.019 0.000 0.251 40 K C -1.634 174.727 176.600 -0.398 0.000 0.939 40 K CA -0.759 55.210 56.287 -0.531 0.000 0.793 40 K CB 0.674 32.388 32.500 -1.310 0.000 1.241 40 K HN 0.613 nan 8.250 nan 0.000 0.431 41 W N 1.636 122.827 121.300 -0.182 0.000 2.481 41 W HA 0.474 5.139 4.660 0.009 0.000 0.320 41 W C 0.939 177.393 176.519 -0.108 0.000 1.209 41 W CA -0.364 56.917 57.345 -0.106 0.000 1.400 41 W CB 0.751 30.172 29.460 -0.064 0.000 1.361 41 W HN 0.733 nan 8.180 nan 0.000 0.456 42 I N 4.957 125.634 120.570 0.179 0.000 2.347 42 I HA 0.517 4.698 4.170 0.019 0.000 0.294 42 I C 0.652 176.877 176.117 0.181 0.000 1.090 42 I CA -0.673 60.701 61.300 0.124 0.000 1.314 42 I CB -1.059 36.992 38.000 0.085 0.000 1.423 42 I HN 0.511 nan 8.210 nan 0.000 0.503 72 K N -0.387 120.006 120.400 -0.012 0.000 2.533 72 K HA 0.943 5.275 4.320 0.019 0.000 0.272 72 K C -0.992 175.751 176.600 0.239 0.000 0.985 72 K CA -0.029 56.311 56.287 0.089 0.000 0.876 72 K CB 1.144 33.644 32.500 -0.001 0.000 1.452 72 K HN 2.029 nan 8.250 nan 0.000 0.439 76 T N 6.620 121.010 114.554 -0.273 0.000 2.879 76 T HA 0.668 5.030 4.350 0.019 0.000 0.290 76 T C -0.850 173.829 174.700 -0.034 0.000 0.993 76 T CA -0.164 61.879 62.100 -0.095 0.000 0.975 76 T CB 1.458 70.341 68.868 0.024 0.000 0.981 76 T HN 0.789 nan 8.240 nan 0.000 0.439 77 I N 2.557 123.126 120.570 -0.002 0.000 2.545 77 I HA 0.690 4.871 4.170 0.019 0.000 0.292 77 I C -1.835 174.330 176.117 0.079 0.000 1.040 77 I CA -1.064 60.369 61.300 0.221 0.000 1.068 77 I CB 1.536 39.785 38.000 0.415 0.000 1.251 77 I HN 0.661 nan 8.210 nan 0.000 0.424 78 W N 8.228 129.722 121.300 0.322 0.000 2.632 78 W HA 0.647 5.317 4.660 0.016 0.000 0.328 78 W C -1.026 175.709 176.519 0.359 0.000 1.044 78 W CA -0.198 57.295 57.345 0.247 0.000 1.225 78 W CB 1.161 30.706 29.460 0.142 0.000 1.396 78 W HN 0.477 nan 8.180 nan 0.000 0.499 79 W N 0.868 122.279 121.300 0.186 0.000 2.937 79 W HA 0.701 5.371 4.660 0.017 0.000 0.360 79 W C -1.164 175.385 176.519 0.050 0.000 1.215 79 W CA -1.147 56.228 57.345 0.049 0.000 1.183 79 W CB 0.457 29.906 29.460 -0.019 0.000 1.458 79 W HN 0.518 nan 8.180 nan 0.000 0.574 80 S N -0.683 115.126 115.700 0.182 0.000 2.705 80 S HA 0.674 5.155 4.470 0.019 0.000 0.280 80 S C 0.560 175.280 174.600 0.201 0.000 1.174 80 S CA -0.052 58.162 58.200 0.024 0.000 0.823 80 S CB 1.323 64.536 63.200 0.022 0.000 1.162 80 S HN 1.373 nan 8.310 nan 0.000 0.487 81 A N 0.433 123.317 122.820 0.107 0.000 2.024 81 A HA 0.241 4.572 4.320 0.019 0.000 0.220 81 A C 2.093 179.774 177.584 0.162 0.000 1.164 81 A CA 1.929 54.056 52.037 0.150 0.000 0.643 81 A CB -1.462 17.573 19.000 0.057 0.000 0.806 81 A HN 1.506 nan 8.150 nan 0.000 0.451 82 A N -1.820 121.065 122.820 0.108 0.000 2.169 82 A HA 0.491 4.823 4.320 0.019 0.000 0.212 82 A C 1.198 178.823 177.584 0.067 0.000 1.153 82 A CA 1.305 53.389 52.037 0.079 0.000 0.756 82 A CB -0.531 18.494 19.000 0.043 0.000 0.813 82 A HN 1.873 nan 8.150 nan 0.000 0.471 83 G N -1.808 107.013 108.800 0.035 0.000 2.369 83 G HA2 0.356 4.327 3.960 0.019 0.000 0.307 83 G HA3 0.356 4.327 3.960 0.019 0.000 0.307 83 G C -0.993 173.615 174.900 -0.487 0.000 1.327 83 G CA -0.481 44.482 45.100 -0.228 0.000 0.963 83 G HN 0.761 nan 8.290 nan 0.000 0.590 84 L N 0.285 120.946 121.223 -0.937 0.000 2.559 84 L HA 0.417 4.768 4.340 0.019 0.000 0.282 84 L C 1.121 177.957 176.870 -0.057 0.000 1.232 84 L CA 0.800 55.365 54.840 -0.459 0.000 0.885 84 L CB 0.108 41.998 42.059 -0.282 0.000 1.131 84 L HN 0.543 nan 8.230 nan 0.000 0.498 85 I N 2.444 123.095 120.570 0.134 0.000 3.443 85 I HA 0.198 4.379 4.170 0.019 0.000 0.277 85 I C -0.296 175.963 176.117 0.237 0.000 1.169 85 I CA -0.081 61.314 61.300 0.159 0.000 1.419 85 I CB 0.178 38.276 38.000 0.164 0.000 1.331 85 I HN 0.728 nan 8.210 nan 0.000 0.458 86 H N 0.032 119.238 119.070 0.226 0.000 3.068 86 H HA 0.468 5.034 4.556 0.018 0.000 0.342 86 H C -1.708 173.893 175.328 0.454 0.000 1.284 86 H CA -1.200 54.950 56.048 0.170 0.000 1.181 86 H CB 1.348 31.062 29.762 -0.080 0.000 1.898 86 H HN 0.073 nan 8.280 nan 0.000 0.540 87 Y N 0.925 120.957 120.300 -0.447 0.000 2.624 87 Y HA 0.716 5.277 4.550 0.018 0.000 0.334 87 Y C -1.444 174.073 175.900 -0.639 0.000 1.155 87 Y CA -0.358 57.525 58.100 -0.363 0.000 1.046 87 Y CB 1.197 39.641 38.460 -0.026 0.000 1.316 87 Y HN 0.850 nan 8.280 nan 0.000 0.457 88 S N 0.822 116.259 115.700 -0.440 0.000 2.615 88 S HA 0.833 5.314 4.470 0.019 0.000 0.269 88 S C -1.886 172.351 174.600 -0.606 0.000 1.161 88 S CA -0.802 57.136 58.200 -0.438 0.000 0.817 88 S CB 1.741 64.836 63.200 -0.176 0.000 1.131 88 S HN 0.681 nan 8.310 nan 0.000 0.467 98 S N 0.105 115.862 115.700 0.095 0.000 2.383 98 S HA -0.127 4.354 4.470 0.019 0.000 0.229 98 S C 1.564 176.264 174.600 0.167 0.000 1.030 98 S CA 2.371 60.660 58.200 0.148 0.000 1.002 98 S CB -0.632 62.630 63.200 0.103 0.000 0.829 98 S HN 0.770 nan 8.310 nan 0.000 0.467 99 E N 1.092 121.357 120.200 0.108 0.000 2.051 99 E HA -0.059 4.303 4.350 0.019 0.000 0.192 99 E C 2.600 179.256 176.600 0.092 0.000 0.991 99 E CA 1.871 58.322 56.400 0.084 0.000 0.799 99 E CB -0.507 29.226 29.700 0.055 0.000 0.748 99 E HN 0.622 nan 8.360 nan 0.000 0.449 100 K N 0.403 120.871 120.400 0.113 0.000 2.057 100 K HA -0.176 4.155 4.320 0.019 0.000 0.207 100 K C 2.047 178.745 176.600 0.164 0.000 1.049 100 K CA 1.630 57.986 56.287 0.115 0.000 0.931 100 K CB -1.405 31.162 32.500 0.113 0.000 0.714 100 K HN 0.235 nan 8.250 nan 0.000 0.440 101 Y N 1.214 121.572 120.300 0.096 0.000 2.114 101 Y HA -0.182 4.378 4.550 0.017 0.000 0.282 101 Y C 2.832 178.784 175.900 0.087 0.000 1.165 101 Y CA 1.747 59.937 58.100 0.151 0.000 1.148 101 Y CB -0.648 37.931 38.460 0.199 0.000 0.972 101 Y HN 0.312 nan 8.280 nan 0.000 0.504 102 A N -0.252 122.622 122.820 0.091 0.000 1.908 102 A HA -0.269 4.062 4.320 0.019 0.000 0.218 102 A C 2.274 179.778 177.584 -0.133 0.000 1.181 102 A CA 2.721 54.731 52.037 -0.045 0.000 0.627 102 A CB -1.542 17.472 19.000 0.024 0.000 0.818 102 A HN 0.598 nan 8.150 nan 0.000 0.445 103 Q N -0.575 119.178 119.800 -0.079 0.000 2.084 103 Q HA -0.221 4.130 4.340 0.019 0.000 0.202 103 Q C 1.889 177.777 176.000 -0.188 0.000 0.978 103 Q CA 1.863 57.602 55.803 -0.107 0.000 0.844 103 Q CB -0.718 27.993 28.738 -0.045 0.000 0.898 103 Q HN 0.722 nan 8.270 nan 0.000 0.426 104 E N 0.271 120.362 120.200 -0.181 0.000 2.072 104 E HA -0.057 4.304 4.350 0.019 0.000 0.191 104 E C 2.029 178.236 176.600 -0.655 0.000 0.985 104 E CA 1.019 57.262 56.400 -0.262 0.000 0.801 104 E CB -0.270 29.411 29.700 -0.033 0.000 0.750 104 E HN 0.766 nan 8.360 nan 0.000 0.452 105 I N 1.391 121.524 120.570 -0.728 0.000 2.264 105 I HA -0.261 3.920 4.170 0.019 0.000 0.248 105 I C 2.307 178.025 176.117 -0.664 0.000 1.111 105 I CA 1.210 61.966 61.300 -0.907 0.000 1.382 105 I CB -0.192 37.398 38.000 -0.683 0.000 1.060 105 I HN 0.029 nan 8.210 nan 0.000 0.418 106 D N 1.253 121.383 120.400 -0.450 0.000 2.117 106 D HA -0.110 4.542 4.640 0.019 0.000 0.198 106 D C 1.284 177.360 176.300 -0.374 0.000 0.982 106 D CA 1.232 55.035 54.000 -0.330 0.000 0.828 106 D CB 0.076 40.743 40.800 -0.221 0.000 0.967 106 D HN 0.395 nan 8.370 nan 0.000 0.464 110 Q N 0.876 120.567 119.800 -0.183 0.000 2.096 110 Q HA -0.080 4.272 4.340 0.019 0.000 0.204 110 Q C 1.075 177.001 176.000 -0.123 0.000 0.982 110 Q CA 1.479 57.197 55.803 -0.142 0.000 0.850 110 Q CB -0.017 28.624 28.738 -0.161 0.000 0.901 110 Q HN 0.386 nan 8.270 nan 0.000 0.422 111 K N 0.250 120.556 120.400 -0.156 0.000 2.062 111 K HA -0.128 4.203 4.320 0.019 0.000 0.205 111 K C 2.095 178.659 176.600 -0.059 0.000 1.051 111 K CA 0.731 56.957 56.287 -0.102 0.000 0.941 111 K CB -0.203 32.235 32.500 -0.104 0.000 0.719 111 K HN 0.059 nan 8.250 nan 0.000 0.440 112 L N 2.167 123.355 121.223 -0.059 0.000 2.012 112 L HA -0.239 4.113 4.340 0.019 0.000 0.210 112 L C 2.185 179.038 176.870 -0.028 0.000 1.073 112 L CA 1.785 56.612 54.840 -0.023 0.000 0.748 112 L CB -0.513 41.549 42.059 0.005 0.000 0.891 112 L HN 0.174 nan 8.230 nan 0.000 0.431 113 Q N -0.871 118.906 119.800 -0.039 0.000 2.152 113 Q HA -0.274 4.077 4.340 0.019 0.000 0.206 113 Q C 2.394 178.374 176.000 -0.034 0.000 0.985 113 Q CA 2.566 58.345 55.803 -0.039 0.000 0.863 113 Q CB -0.271 28.440 28.738 -0.044 0.000 0.904 113 Q HN 0.686 nan 8.270 nan 0.000 0.422 114 R N 0.616 121.094 120.500 -0.036 0.000 2.093 114 R HA 0.017 4.368 4.340 0.019 0.000 0.224 114 R C 1.928 178.216 176.300 -0.020 0.000 1.101 114 R CA 1.142 57.225 56.100 -0.028 0.000 0.979 114 R CB -1.226 29.055 30.300 -0.031 0.000 0.877 114 R HN 0.232 nan 8.270 nan 0.000 0.441 115 L N 0.350 121.563 121.223 -0.017 0.000 2.217 115 L HA 0.009 4.360 4.340 0.019 0.000 0.211 115 L C 1.984 178.850 176.870 -0.007 0.000 1.107 115 L CA 0.567 55.402 54.840 -0.008 0.000 0.783 115 L CB -0.102 41.955 42.059 -0.003 0.000 0.919 115 L HN 0.519 nan 8.230 nan 0.000 0.442 123 K N 0.643 121.017 120.400 -0.044 0.000 2.414 123 K HA 0.214 4.545 4.320 0.019 0.000 0.272 123 K C 0.546 177.096 176.600 -0.083 0.000 0.993 123 K CA 0.638 56.895 56.287 -0.051 0.000 0.964 123 K CB 0.547 33.028 32.500 -0.031 0.000 0.925 123 K HN 0.687 nan 8.250 nan 0.000 0.487 124 G N 2.769 111.506 108.800 -0.104 0.000 2.606 124 G HA2 0.182 4.153 3.960 0.019 0.000 0.252 124 G HA3 0.182 4.153 3.960 0.019 0.000 0.252 124 G C -2.223 172.547 174.900 -0.217 0.000 1.206 124 G CA -0.927 44.069 45.100 -0.174 0.000 0.861 124 G HN 0.394 nan 8.290 nan 0.000 0.561 125 P HA 0.371 nan 4.420 nan 0.000 0.276 125 P C -0.671 176.453 177.300 -0.294 0.000 1.252 125 P CA -0.305 62.556 63.100 -0.397 0.000 0.802 125 P CB 1.604 32.855 31.700 -0.747 0.000 1.035 126 I N 1.339 121.856 120.570 -0.089 0.000 2.436 126 I HA 0.254 4.435 4.170 0.019 0.000 0.289 126 I C -0.043 176.138 176.117 0.107 0.000 1.010 126 I CA -1.103 60.208 61.300 0.017 0.000 1.098 126 I CB 1.853 39.870 38.000 0.028 0.000 1.266 126 I HN 0.182 nan 8.210 nan 0.000 0.434 127 L N 7.684 128.990 121.223 0.137 0.000 2.289 127 L HA 0.496 4.847 4.340 0.019 0.000 0.285 127 L C -1.009 175.843 176.870 -0.031 0.000 1.049 127 L CA -0.389 54.472 54.840 0.034 0.000 0.804 127 L CB 1.392 43.387 42.059 -0.106 0.000 1.195 127 L HN 0.477 nan 8.230 nan 0.000 0.428 128 L N 6.584 127.781 121.223 -0.043 0.000 2.295 128 L HA 0.552 4.903 4.340 0.019 0.000 0.281 128 L C -0.708 176.136 176.870 -0.043 0.000 1.018 128 L CA 0.082 54.920 54.840 -0.002 0.000 0.841 128 L CB 0.223 42.298 42.059 0.027 0.000 1.218 128 L HN 0.895 nan 8.230 nan 0.000 0.424 129 H N 1.028 120.016 119.070 -0.136 0.000 2.977 129 H HA 0.705 5.272 4.556 0.019 0.000 0.350 129 H C -1.290 173.944 175.328 -0.157 0.000 1.238 129 H CA -1.210 54.722 56.048 -0.193 0.000 1.124 129 H CB 1.442 31.044 29.762 -0.266 0.000 1.866 129 H HN 0.543 nan 8.280 nan 0.000 0.550 130 D N -0.174 120.197 120.400 -0.048 0.000 2.433 130 D HA 0.004 4.655 4.640 0.019 0.000 0.255 130 D C 0.123 176.376 176.300 -0.077 0.000 1.226 130 D CA -0.820 53.136 54.000 -0.073 0.000 1.015 130 D CB 0.427 41.195 40.800 -0.052 0.000 1.091 130 D HN 0.613 nan 8.370 nan 0.000 0.527 131 N N -0.596 118.052 118.700 -0.087 0.000 2.346 131 N HA 0.225 4.977 4.740 0.019 0.000 0.225 131 N C -0.221 175.133 175.510 -0.261 0.000 1.144 131 N CA -0.178 52.782 53.050 -0.150 0.000 0.837 131 N CB 0.147 38.585 38.487 -0.081 0.000 1.069 131 N HN 0.554 nan 8.380 nan 0.000 0.487 132 A N 1.183 123.730 122.820 -0.455 0.000 2.587 132 A HA -0.060 4.271 4.320 0.019 0.000 0.235 132 A C 1.498 178.818 177.584 -0.441 0.000 1.044 132 A CA -0.041 51.658 52.037 -0.563 0.000 0.754 132 A CB 0.604 19.006 19.000 -0.998 0.000 0.968 132 A HN 0.177 nan 8.150 nan 0.000 0.509 133 R N 2.120 122.454 120.500 -0.277 0.000 2.119 133 R HA -0.173 4.179 4.340 0.019 0.000 0.246 133 R C -0.834 175.371 176.300 -0.158 0.000 1.146 133 R CA 2.281 58.279 56.100 -0.169 0.000 0.962 133 R CB -2.149 28.090 30.300 -0.103 0.000 0.863 133 R HN 0.626 nan 8.270 nan 0.000 0.442 134 P HA -0.078 nan 4.420 nan 0.000 0.220 134 P C 0.857 178.088 177.300 -0.115 0.000 1.148 134 P CA 1.208 64.226 63.100 -0.137 0.000 0.803 134 P CB -0.212 31.387 31.700 -0.169 0.000 0.782 135 H N -1.398 117.410 119.070 -0.438 0.000 2.495 135 H HA 0.023 4.590 4.556 0.019 0.000 0.287 135 H C 1.243 176.500 175.328 -0.118 0.000 1.033 135 H CA 0.835 56.615 56.048 -0.447 0.000 1.307 135 H CB 0.302 29.561 29.762 -0.838 0.000 1.401 135 H HN 0.077 nan 8.280 nan 0.000 0.555 136 V N -2.647 117.275 119.914 0.013 0.000 3.346 136 V HA 0.543 4.674 4.120 0.019 0.000 0.309 136 V C 0.695 176.817 176.094 0.046 0.000 1.457 136 V CA -0.184 62.140 62.300 0.040 0.000 1.069 136 V CB 0.105 31.925 31.823 -0.005 0.000 0.944 136 V HN 0.205 nan 8.190 nan 0.000 0.449 137 A N 0.108 122.957 122.820 0.049 0.000 2.271 137 A HA 0.571 4.902 4.320 0.019 0.000 0.288 137 A C 1.238 178.861 177.584 0.065 0.000 1.094 137 A CA -0.273 51.791 52.037 0.045 0.000 0.828 137 A CB 0.767 19.787 19.000 0.033 0.000 1.091 137 A HN 0.251 nan 8.150 nan 0.000 0.493 138 Q N -0.126 119.705 119.800 0.050 0.000 2.062 138 Q HA -0.175 4.176 4.340 0.019 0.000 0.209 138 Q C -0.532 175.502 176.000 0.057 0.000 0.996 138 Q CA 2.612 58.444 55.803 0.049 0.000 0.859 138 Q CB -1.729 27.031 28.738 0.036 0.000 0.920 138 Q HN 0.599 nan 8.270 nan 0.000 0.415 139 P HA -0.100 nan 4.420 nan 0.000 0.215 139 P C 1.404 178.750 177.300 0.076 0.000 1.153 139 P CA 1.581 64.716 63.100 0.059 0.000 0.853 139 P CB -0.176 31.563 31.700 0.066 0.000 0.788 140 T N -0.432 114.196 114.554 0.124 0.000 2.737 140 T HA -0.067 4.294 4.350 0.019 0.000 0.265 140 T C 1.750 176.524 174.700 0.123 0.000 1.038 140 T CA 0.989 63.192 62.100 0.172 0.000 1.144 140 T CB -0.876 68.191 68.868 0.332 0.000 0.866 140 T HN 0.026 nan 8.240 nan 0.000 0.434 141 L N 0.932 122.222 121.223 0.112 0.000 2.012 141 L HA -0.201 4.150 4.340 0.019 0.000 0.210 141 L C 3.509 180.413 176.870 0.056 0.000 1.073 141 L CA 1.986 56.879 54.840 0.088 0.000 0.748 141 L CB -1.195 40.910 42.059 0.078 0.000 0.891 141 L HN 0.364 nan 8.230 nan 0.000 0.431 142 Q N 0.651 120.478 119.800 0.045 0.000 2.096 142 Q HA -0.302 4.049 4.340 0.019 0.000 0.204 142 Q C 2.147 178.156 176.000 0.015 0.000 0.982 142 Q CA 2.232 58.051 55.803 0.027 0.000 0.850 142 Q CB -0.650 28.101 28.738 0.022 0.000 0.901 142 Q HN 0.325 nan 8.270 nan 0.000 0.422 143 K N 0.127 120.530 120.400 0.006 0.000 2.057 143 K HA 0.049 4.381 4.320 0.019 0.000 0.207 143 K C 1.963 178.540 176.600 -0.038 0.000 1.049 143 K CA 1.454 57.722 56.287 -0.031 0.000 0.931 143 K CB -0.468 31.994 32.500 -0.064 0.000 0.714 143 K HN 0.530 nan 8.250 nan 0.000 0.440 144 L N 0.960 122.167 121.223 -0.027 0.000 2.093 144 L HA -0.151 4.200 4.340 0.019 0.000 0.208 144 L C 2.526 179.437 176.870 0.068 0.000 1.085 144 L CA 1.526 56.360 54.840 -0.009 0.000 0.755 144 L CB -0.659 41.400 42.059 0.000 0.000 0.904 144 L HN 0.427 nan 8.230 nan 0.000 0.435 145 N N 0.476 119.205 118.700 0.047 0.000 2.120 145 N HA -0.220 4.531 4.740 0.019 0.000 0.188 145 N C 1.666 177.199 175.510 0.037 0.000 1.024 145 N CA 1.483 54.559 53.050 0.044 0.000 0.852 145 N CB 0.116 38.621 38.487 0.031 0.000 1.003 145 N HN 0.448 nan 8.380 nan 0.000 0.424 146 E N 0.445 120.660 120.200 0.024 0.000 2.077 146 E HA -0.099 4.262 4.350 0.019 0.000 0.193 146 E C 1.892 178.507 176.600 0.025 0.000 0.989 146 E CA 0.817 57.225 56.400 0.013 0.000 0.800 146 E CB 0.010 29.708 29.700 -0.002 0.000 0.746 146 E HN 0.418 nan 8.360 nan 0.000 0.452 147 L N -0.479 120.778 121.223 0.057 0.000 2.558 147 L HA 0.127 4.478 4.340 0.019 0.000 0.225 147 L C 1.175 178.133 176.870 0.146 0.000 1.128 147 L CA 0.366 55.273 54.840 0.112 0.000 0.868 147 L CB -0.098 42.048 42.059 0.145 0.000 1.006 147 L HN 0.319 nan 8.230 nan 0.000 0.454 148 G N -0.301 108.565 108.800 0.109 0.000 2.182 148 G HA2 -0.315 3.656 3.960 0.019 0.000 0.248 148 G HA3 -0.315 3.656 3.960 0.019 0.000 0.248 148 G C -0.182 174.702 174.900 -0.027 0.000 1.042 148 G CA -0.352 44.763 45.100 0.024 0.000 0.775 148 G HN 0.335 nan 8.290 nan 0.000 0.501 149 Y N 0.490 120.760 120.300 -0.050 0.000 2.365 149 Y HA 0.417 4.979 4.550 0.021 0.000 0.340 149 Y C 0.994 176.866 175.900 -0.047 0.000 1.016 149 Y CA -0.444 57.624 58.100 -0.054 0.000 1.196 149 Y CB 0.882 39.301 38.460 -0.069 0.000 1.167 149 Y HN 0.312 nan 8.280 nan 0.000 0.509 150 E N 2.802 123.028 120.200 0.043 0.000 2.373 150 E HA 0.248 4.610 4.350 0.019 0.000 0.267 150 E C -1.202 175.424 176.600 0.043 0.000 1.032 150 E CA -0.370 56.039 56.400 0.015 0.000 0.889 150 E CB 0.866 30.536 29.700 -0.051 0.000 0.984 150 E HN 0.388 nan 8.360 nan 0.000 0.425 151 V N 5.442 125.378 119.914 0.037 0.000 2.427 151 V HA 0.179 4.311 4.120 0.019 0.000 0.286 151 V C 0.055 176.170 176.094 0.035 0.000 1.034 151 V CA -0.735 61.595 62.300 0.050 0.000 0.893 151 V CB 1.270 33.155 31.823 0.104 0.000 0.982 151 V HN 0.609 nan 8.190 nan 0.000 0.452 152 L N 8.144 129.396 121.223 0.048 0.000 2.349 152 L HA 0.492 4.843 4.340 0.019 0.000 0.275 152 L C -2.158 174.764 176.870 0.086 0.000 1.115 152 L CA -1.290 53.568 54.840 0.030 0.000 0.820 152 L CB 0.799 42.907 42.059 0.081 0.000 1.135 152 L HN 0.454 nan 8.230 nan 0.000 0.445 153 P HA 0.031 nan 4.420 nan 0.000 0.264 153 P C -1.373 176.011 177.300 0.140 0.000 1.183 153 P CA 0.448 63.580 63.100 0.053 0.000 0.763 153 P CB 0.175 31.859 31.700 -0.027 0.000 0.807 154 H N 3.808 122.910 119.070 0.053 0.000 2.934 154 H HA 0.295 4.862 4.556 0.019 0.000 0.340 154 H C -2.746 172.617 175.328 0.058 0.000 1.008 154 H CA -2.145 53.951 56.048 0.080 0.000 1.317 154 H CB 2.089 31.920 29.762 0.113 0.000 1.670 154 H HN 0.235 nan 8.280 nan 0.000 0.516 155 P HA 0.243 nan 4.420 nan 0.000 0.279 155 P C -2.839 174.320 177.300 -0.236 0.000 1.239 155 P CA -1.652 61.311 63.100 -0.228 0.000 0.789 155 P CB 0.563 32.176 31.700 -0.145 0.000 0.933 156 P HA -0.017 nan 4.420 nan 0.000 0.268 156 P C -0.651 176.646 177.300 -0.004 0.000 1.208 156 P CA 0.490 63.518 63.100 -0.120 0.000 0.777 156 P CB -0.213 31.436 31.700 -0.084 0.000 0.875 157 Y N -0.693 119.594 120.300 -0.020 0.000 3.689 157 Y HA -0.189 4.372 4.550 0.019 0.000 0.221 157 Y C 0.065 176.052 175.900 0.145 0.000 1.247 157 Y CA 0.696 58.773 58.100 -0.039 0.000 1.671 157 Y CB -2.858 35.436 38.460 -0.275 0.000 1.521 157 Y HN 0.175 nan 8.280 nan 0.000 0.632 158 S N -0.256 115.581 115.700 0.228 0.000 2.204 158 S HA 0.243 4.724 4.470 0.019 0.000 0.178 158 S C -1.546 173.271 174.600 0.363 0.000 1.493 158 S CA -0.590 57.778 58.200 0.279 0.000 1.266 158 S CB 0.943 64.177 63.200 0.056 0.000 1.232 158 S HN 0.173 nan 8.310 nan 0.000 0.406 159 P HA -0.024 nan 4.420 nan 0.000 0.227 159 P C 0.878 178.380 177.300 0.338 0.000 1.161 159 P CA 0.802 64.076 63.100 0.290 0.000 0.788 159 P CB -0.077 31.750 31.700 0.211 0.000 0.822 160 D N 0.053 120.638 120.400 0.308 0.000 2.354 160 D HA -0.144 4.508 4.640 0.019 0.000 0.216 160 D C 1.427 177.920 176.300 0.321 0.000 0.970 160 D CA 0.835 55.004 54.000 0.282 0.000 0.905 160 D CB -0.988 39.937 40.800 0.207 0.000 0.903 160 D HN 0.269 nan 8.370 nan 0.000 0.508 161 L N -0.951 120.536 121.223 0.439 0.000 2.766 161 L HA 0.275 4.626 4.340 0.019 0.000 0.242 161 L C 0.018 177.244 176.870 0.595 0.000 1.136 161 L CA -0.430 54.705 54.840 0.491 0.000 0.933 161 L CB 0.612 42.946 42.059 0.459 0.000 1.241 161 L HN -0.024 nan 8.230 nan 0.000 0.522 162 L N 1.102 122.624 121.223 0.498 0.000 2.295 162 L HA 0.419 4.771 4.340 0.019 0.000 0.281 162 L C -1.796 175.002 176.870 -0.120 0.000 1.018 162 L CA -1.820 53.123 54.840 0.171 0.000 0.841 162 L CB 1.302 43.412 42.059 0.086 0.000 1.218 162 L HN -0.235 nan 8.230 nan 0.000 0.424 163 P HA -0.140 nan 4.420 nan 0.000 0.216 163 P C 1.284 178.416 177.300 -0.280 0.000 1.153 163 P CA 1.527 64.121 63.100 -0.843 0.000 0.858 163 P CB 0.229 31.700 31.700 -0.380 0.000 0.789 164 T N -1.092 113.446 114.554 -0.027 0.000 2.684 164 T HA -0.196 4.165 4.350 0.019 0.000 0.267 164 T C 1.764 176.140 174.700 -0.539 0.000 1.036 164 T CA 1.397 63.432 62.100 -0.109 0.000 1.148 164 T CB -0.912 67.822 68.868 -0.224 0.000 0.863 164 T HN 0.217 nan 8.240 nan 0.000 0.436 165 N N 0.596 119.120 118.700 -0.294 0.000 2.062 165 N HA -0.102 4.649 4.740 0.019 0.000 0.191 165 N C 2.044 177.622 175.510 0.114 0.000 1.042 165 N CA 1.709 54.768 53.050 0.014 0.000 0.845 165 N CB -0.158 38.425 38.487 0.160 0.000 1.024 165 N HN 0.607 nan 8.380 nan 0.000 0.424 166 Y N -0.568 119.820 120.300 0.145 0.000 2.439 166 Y HA 0.004 4.566 4.550 0.019 0.000 0.292 166 Y C 2.157 178.165 175.900 0.179 0.000 1.130 166 Y CA 1.348 59.535 58.100 0.144 0.000 1.254 166 Y CB -0.876 37.657 38.460 0.122 0.000 1.000 166 Y HN 0.219 nan 8.280 nan 0.000 0.554 167 H N -0.398 118.626 119.070 -0.075 0.000 2.336 167 H HA 0.184 4.751 4.556 0.019 0.000 0.307 167 H C 1.912 177.318 175.328 0.130 0.000 1.056 167 H CA 1.718 57.789 56.048 0.037 0.000 1.471 167 H CB -0.304 29.374 29.762 -0.141 0.000 1.502 167 H HN 0.025 nan 8.280 nan 0.000 0.630 168 V N 0.678 120.506 119.914 -0.144 0.000 2.307 168 V HA -0.169 3.962 4.120 0.019 0.000 0.245 168 V C 2.072 178.319 176.094 0.256 0.000 1.045 168 V CA 1.652 63.927 62.300 -0.041 0.000 1.024 168 V CB -0.629 31.044 31.823 -0.251 0.000 0.651 168 V HN 0.322 nan 8.190 nan 0.000 0.449 169 F N 0.864 120.869 119.950 0.093 0.000 2.259 169 F HA -0.038 4.500 4.527 0.019 0.000 0.298 169 F C 2.318 178.123 175.800 0.008 0.000 1.088 169 F CA 1.253 59.280 58.000 0.045 0.000 1.358 169 F CB -0.950 38.087 39.000 0.061 0.000 1.040 169 F HN 0.177 nan 8.300 nan 0.000 0.505 170 K N -0.210 120.310 120.400 0.200 0.000 2.009 170 K HA -0.204 4.128 4.320 0.019 0.000 0.210 170 K C 2.052 178.633 176.600 -0.031 0.000 1.049 170 K CA 1.805 58.121 56.287 0.048 0.000 0.929 170 K CB -0.441 32.056 32.500 -0.005 0.000 0.714 170 K HN 0.237 nan 8.250 nan 0.000 0.440 171 H N 0.246 119.399 119.070 0.138 0.000 2.421 171 H HA -0.119 4.448 4.556 0.018 0.000 0.298 171 H C 2.175 177.524 175.328 0.034 0.000 1.087 171 H CA 1.456 57.628 56.048 0.207 0.000 1.330 171 H CB 0.002 29.982 29.762 0.365 0.000 1.388 171 H HN 0.226 nan 8.280 nan 0.000 0.526 172 L N 1.406 122.504 121.223 -0.208 0.000 2.093 172 L HA -0.113 4.238 4.340 0.019 0.000 0.208 172 L C 1.831 178.583 176.870 -0.197 0.000 1.085 172 L CA 1.200 55.608 54.840 -0.721 0.000 0.755 172 L CB -0.429 41.277 42.059 -0.588 0.000 0.904 172 L HN 0.053 nan 8.230 nan 0.000 0.435 173 N N 0.332 119.000 118.700 -0.054 0.000 2.104 173 N HA -0.193 4.559 4.740 0.019 0.000 0.190 173 N C 1.535 177.053 175.510 0.013 0.000 1.024 173 N CA 1.456 54.503 53.050 -0.006 0.000 0.853 173 N CB -0.608 37.887 38.487 0.012 0.000 1.008 173 N HN 0.443 nan 8.380 nan 0.000 0.424 174 N N 0.728 119.449 118.700 0.035 0.000 2.043 174 N HA -0.153 4.598 4.740 0.019 0.000 0.193 174 N C 1.661 177.229 175.510 0.097 0.000 1.037 174 N CA 0.720 53.813 53.050 0.070 0.000 0.851 174 N CB -0.836 37.726 38.487 0.125 0.000 1.027 174 N HN 0.275 nan 8.380 nan 0.000 0.422 175 F N 1.261 121.201 119.950 -0.018 0.000 2.293 175 F HA 0.062 4.599 4.527 0.018 0.000 0.300 175 F C 1.845 177.638 175.800 -0.011 0.000 1.086 175 F CA 0.773 58.779 58.000 0.009 0.000 1.375 175 F CB 0.074 39.114 39.000 0.066 0.000 1.045 175 F HN -0.050 nan 8.300 nan 0.000 0.516 176 L N -0.055 121.246 121.223 0.131 0.000 2.509 176 L HA 0.017 4.368 4.340 0.019 0.000 0.222 176 L C 0.882 177.727 176.870 -0.040 0.000 1.123 176 L CA 0.123 55.016 54.840 0.088 0.000 0.856 176 L CB -0.530 41.622 42.059 0.155 0.000 0.985 176 L HN 0.094 nan 8.230 nan 0.000 0.456 177 Q N 1.308 121.077 119.800 -0.051 0.000 2.296 177 Q HA 0.300 4.651 4.340 0.019 0.000 0.263 177 Q C -0.197 175.732 176.000 -0.118 0.000 1.026 177 Q CA -0.164 55.597 55.803 -0.070 0.000 0.912 177 Q CB 0.998 29.712 28.738 -0.040 0.000 1.198 177 Q HN 0.187 nan 8.270 nan 0.000 0.407 178 G N 4.592 113.314 108.800 -0.131 0.000 3.003 178 G HA2 0.333 4.305 3.960 0.019 0.000 0.293 178 G HA3 0.333 4.305 3.960 0.019 0.000 0.293 178 G C -1.056 173.738 174.900 -0.175 0.000 1.553 178 G CA -0.542 44.485 45.100 -0.121 0.000 1.078 178 G HN 0.532 nan 8.290 nan 0.000 0.550 179 K N 0.346 120.597 120.400 -0.249 0.000 2.211 179 K HA 0.926 5.257 4.320 0.019 0.000 0.237 179 K C 0.057 176.395 176.600 -0.438 0.000 1.002 179 K CA -0.883 55.159 56.287 -0.408 0.000 0.885 179 K CB 1.599 33.697 32.500 -0.669 0.000 1.136 179 K HN 0.508 nan 8.250 nan 0.000 0.448 180 R N 1.555 121.767 120.500 -0.480 0.000 2.502 180 R HA 0.477 4.828 4.340 0.019 0.000 0.300 180 R C -1.397 174.673 176.300 -0.383 0.000 0.984 180 R CA -0.712 55.179 56.100 -0.349 0.000 0.882 180 R CB 0.089 30.291 30.300 -0.163 0.000 1.180 180 R HN 0.463 nan 8.270 nan 0.000 0.444 181 F N -0.120 119.831 119.950 0.001 0.000 2.432 181 F HA 0.591 5.129 4.527 0.019 0.000 0.329 181 F C 1.973 177.772 175.800 -0.000 0.000 1.076 181 F CA 0.422 58.425 58.000 0.004 0.000 1.018 181 F CB 1.810 40.818 39.000 0.013 0.000 1.201 181 F HN 0.840 nan 8.300 nan 0.000 0.489 182 H N 0.460 119.651 119.070 0.202 0.000 2.520 182 H HA 0.312 4.880 4.556 0.019 0.000 0.279 182 H C 0.149 175.527 175.328 0.083 0.000 0.990 182 H CA 1.047 57.156 56.048 0.102 0.000 1.288 182 H CB -0.515 29.288 29.762 0.069 0.000 1.446 182 H HN 0.674 nan 8.280 nan 0.000 0.538 183 N N -3.939 114.814 118.700 0.088 0.000 3.039 183 N HA 0.414 5.165 4.740 0.019 0.000 0.257 183 N C 1.039 176.542 175.510 -0.012 0.000 1.497 183 N CA 0.189 53.259 53.050 0.035 0.000 0.861 183 N CB 0.610 39.107 38.487 0.018 0.000 1.479 183 N HN 0.266 nan 8.380 nan 0.000 0.547 184 Q N -0.479 119.292 119.800 -0.047 0.000 2.123 184 Q HA -0.098 4.254 4.340 0.019 0.000 0.199 184 Q C 1.908 177.787 176.000 -0.203 0.000 0.966 184 Q CA 2.192 57.924 55.803 -0.118 0.000 0.845 184 Q CB -1.103 27.586 28.738 -0.082 0.000 0.907 184 Q HN 0.751 nan 8.270 nan 0.000 0.439 185 Q N 1.099 120.815 119.800 -0.140 0.000 2.096 185 Q HA -0.161 4.190 4.340 0.019 0.000 0.204 185 Q C 1.490 177.389 176.000 -0.168 0.000 0.982 185 Q CA 2.165 57.880 55.803 -0.147 0.000 0.850 185 Q CB -0.195 28.499 28.738 -0.073 0.000 0.901 185 Q HN 0.726 nan 8.270 nan 0.000 0.422 186 D N -0.241 120.075 120.400 -0.140 0.000 2.117 186 D HA -0.102 4.549 4.640 0.019 0.000 0.198 186 D C 1.684 177.677 176.300 -0.512 0.000 0.982 186 D CA 1.361 55.276 54.000 -0.141 0.000 0.828 186 D CB -0.499 40.339 40.800 0.064 0.000 0.967 186 D HN 0.397 nan 8.370 nan 0.000 0.464 187 A N 1.474 123.800 122.820 -0.822 0.000 1.873 187 A HA -0.271 4.060 4.320 0.019 0.000 0.218 187 A C 2.084 179.325 177.584 -0.572 0.000 1.193 187 A CA 1.869 53.219 52.037 -1.146 0.000 0.629 187 A CB -0.706 17.901 19.000 -0.654 0.000 0.826 187 A HN 0.247 nan 8.150 nan 0.000 0.447 188 E N -0.328 119.563 120.200 -0.514 0.000 2.085 188 E HA -0.221 4.140 4.350 0.019 0.000 0.194 188 E C 1.896 178.435 176.600 -0.102 0.000 0.994 188 E CA 1.353 57.425 56.400 -0.546 0.000 0.801 188 E CB -0.322 28.873 29.700 -0.842 0.000 0.743 188 E HN 0.629 nan 8.360 nan 0.000 0.453 189 N N 0.776 119.415 118.700 -0.102 0.000 2.149 189 N HA -0.143 4.608 4.740 0.019 0.000 0.188 189 N C 1.582 177.148 175.510 0.092 0.000 1.019 189 N CA 1.404 54.468 53.050 0.024 0.000 0.857 189 N CB -0.286 38.211 38.487 0.016 0.000 0.997 189 N HN 0.176 nan 8.380 nan 0.000 0.426 190 A N -0.167 122.700 122.820 0.079 0.000 1.929 190 A HA -0.020 4.311 4.320 0.019 0.000 0.216 190 A C 2.024 179.754 177.584 0.243 0.000 1.176 190 A CA 0.575 52.775 52.037 0.272 0.000 0.628 190 A CB -0.876 18.360 19.000 0.394 0.000 0.816 190 A HN 0.284 nan 8.150 nan 0.000 0.444 191 F N 0.728 120.705 119.950 0.044 0.000 2.126 191 F HA -0.236 4.305 4.527 0.023 0.000 0.299 191 F C 2.457 178.236 175.800 -0.035 0.000 1.096 191 F CA 2.298 60.315 58.000 0.028 0.000 1.255 191 F CB -0.236 38.857 39.000 0.154 0.000 0.997 191 F HN 0.352 nan 8.300 nan 0.000 0.479 192 Q N 0.163 120.026 119.800 0.105 0.000 2.084 192 Q HA -0.225 4.126 4.340 0.019 0.000 0.202 192 Q C 2.372 178.305 176.000 -0.112 0.000 0.978 192 Q CA 2.146 57.960 55.803 0.017 0.000 0.844 192 Q CB -0.282 28.573 28.738 0.195 0.000 0.898 192 Q HN 0.645 nan 8.270 nan 0.000 0.426 193 E N 0.465 120.633 120.200 -0.055 0.000 2.058 193 E HA -0.234 4.128 4.350 0.019 0.000 0.194 193 E C 1.456 177.841 176.600 -0.357 0.000 0.997 193 E CA 1.390 57.754 56.400 -0.061 0.000 0.801 193 E CB -1.193 28.631 29.700 0.206 0.000 0.746 193 E HN 0.512 nan 8.360 nan 0.000 0.450 194 F N 1.470 120.865 119.950 -0.926 0.000 2.046 194 F HA -0.210 4.329 4.527 0.019 0.000 0.297 194 F C 2.595 177.890 175.800 -0.842 0.000 1.123 194 F CA 2.927 60.159 58.000 -1.279 0.000 1.199 194 F CB -0.479 37.643 39.000 -1.463 0.000 0.972 194 F HN 0.163 nan 8.300 nan 0.000 0.474 195 V N -1.932 117.463 119.914 -0.864 0.000 2.867 195 V HA -0.170 3.961 4.120 0.019 0.000 0.260 195 V C 1.685 177.506 176.094 -0.454 0.000 1.099 195 V CA 2.082 63.945 62.300 -0.728 0.000 1.122 195 V CB -0.939 30.533 31.823 -0.585 0.000 0.708 195 V HN 0.501 nan 8.190 nan 0.000 0.490 196 E N 0.537 120.503 120.200 -0.390 0.000 2.216 196 E HA 0.079 4.440 4.350 0.019 0.000 0.192 196 E C 1.804 178.243 176.600 -0.268 0.000 0.973 196 E CA 0.704 56.968 56.400 -0.226 0.000 0.851 196 E CB 0.202 29.829 29.700 -0.120 0.000 0.804 196 E HN 0.531 nan 8.360 nan 0.000 0.477 197 S N 1.051 116.523 115.700 -0.380 0.000 2.871 197 S HA 0.043 4.524 4.470 0.019 0.000 0.254 197 S C -0.435 173.861 174.600 -0.507 0.000 1.088 197 S CA -0.112 57.884 58.200 -0.340 0.000 1.166 197 S CB -0.153 62.906 63.200 -0.236 0.000 0.826 197 S HN 0.029 nan 8.310 nan 0.000 0.471 198 Q N 1.607 121.060 119.800 -0.579 0.000 2.353 198 Q HA 0.358 4.710 4.340 0.019 0.000 0.268 198 Q C 0.163 175.947 176.000 -0.360 0.000 1.045 198 Q CA -0.425 54.936 55.803 -0.737 0.000 0.811 198 Q CB 1.810 29.706 28.738 -1.403 0.000 1.305 198 Q HN 0.503 nan 8.270 nan 0.000 0.447 199 S N 0.300 115.857 115.700 -0.239 0.000 2.614 199 S HA -0.051 4.430 4.470 0.019 0.000 0.251 199 S C 1.321 175.928 174.600 0.011 0.000 1.388 199 S CA 0.619 58.772 58.200 -0.077 0.000 0.973 199 S CB 0.108 63.287 63.200 -0.035 0.000 0.926 199 S HN 0.767 nan 8.310 nan 0.000 0.580 200 T N -2.143 112.437 114.554 0.042 0.000 2.995 200 T HA -0.062 4.299 4.350 0.019 0.000 0.269 200 T C 0.792 175.570 174.700 0.131 0.000 1.091 200 T CA 1.082 63.240 62.100 0.097 0.000 1.128 200 T CB -0.648 68.258 68.868 0.063 0.000 0.891 200 T HN 0.811 nan 8.240 nan 0.000 0.492 201 D N -0.417 120.034 120.400 0.085 0.000 2.402 201 D HA 0.099 4.750 4.640 0.019 0.000 0.216 201 D C 1.302 177.623 176.300 0.036 0.000 1.128 201 D CA -0.732 53.309 54.000 0.069 0.000 0.833 201 D CB -0.787 40.032 40.800 0.032 0.000 0.971 201 D HN 0.365 nan 8.370 nan 0.000 0.503 202 F N 1.210 121.062 119.950 -0.164 0.000 2.126 202 F HA -0.199 4.339 4.527 0.018 0.000 0.299 202 F C 1.315 176.968 175.800 -0.246 0.000 1.096 202 F CA 1.485 59.298 58.000 -0.313 0.000 1.255 202 F CB -0.199 38.408 39.000 -0.655 0.000 0.997 202 F HN -0.134 nan 8.300 nan 0.000 0.479 203 Y N 0.081 120.362 120.300 -0.031 0.000 2.184 203 Y HA 0.034 4.595 4.550 0.018 0.000 0.290 203 Y C 2.664 178.598 175.900 0.056 0.000 1.129 203 Y CA 1.075 59.155 58.100 -0.033 0.000 1.144 203 Y CB -1.460 37.107 38.460 0.178 0.000 0.995 203 Y HN 0.118 nan 8.280 nan 0.000 0.513 204 A N -0.109 122.809 122.820 0.163 0.000 1.917 204 A HA -0.252 4.079 4.320 0.019 0.000 0.219 204 A C 2.286 179.840 177.584 -0.051 0.000 1.182 204 A CA 2.507 54.583 52.037 0.064 0.000 0.633 204 A CB -1.402 17.626 19.000 0.046 0.000 0.819 204 A HN 0.447 nan 8.150 nan 0.000 0.448 205 T N -0.226 114.237 114.554 -0.152 0.000 2.624 205 T HA -0.153 4.208 4.350 0.019 0.000 0.268 205 T C 1.979 176.428 174.700 -0.417 0.000 1.041 205 T CA 1.951 63.892 62.100 -0.264 0.000 1.159 205 T CB -0.895 67.795 68.868 -0.297 0.000 0.863 205 T HN 0.651 nan 8.240 nan 0.000 0.434 206 G N 1.589 109.926 108.800 -0.772 0.000 2.476 206 G HA2 -0.187 3.784 3.960 0.019 0.000 0.218 206 G HA3 -0.187 3.784 3.960 0.019 0.000 0.218 206 G C 1.454 176.316 174.900 -0.062 0.000 1.164 206 G CA 0.692 45.393 45.100 -0.664 0.000 0.768 206 G HN 0.387 nan 8.290 nan 0.000 0.560 207 I N 1.451 122.020 120.570 -0.001 0.000 2.233 207 I HA -0.092 4.089 4.170 0.019 0.000 0.243 207 I C 2.281 178.322 176.117 -0.126 0.000 1.093 207 I CA 0.996 62.256 61.300 -0.066 0.000 1.380 207 I CB -1.509 36.453 38.000 -0.062 0.000 1.067 207 I HN 0.252 nan 8.210 nan 0.000 0.413 208 N N 0.852 119.479 118.700 -0.120 0.000 2.289 208 N HA -0.207 4.544 4.740 0.019 0.000 0.184 208 N C 1.928 177.330 175.510 -0.180 0.000 1.016 208 N CA 1.178 54.140 53.050 -0.146 0.000 0.872 208 N CB -0.220 38.203 38.487 -0.106 0.000 0.973 208 N HN 0.534 nan 8.380 nan 0.000 0.433 209 Q N 1.136 120.843 119.800 -0.155 0.000 2.364 209 Q HA -0.025 4.326 4.340 0.019 0.000 0.209 209 Q C 1.976 177.781 176.000 -0.324 0.000 0.977 209 Q CA 0.760 56.456 55.803 -0.179 0.000 0.885 209 Q CB -0.954 27.731 28.738 -0.088 0.000 0.941 209 Q HN 0.461 nan 8.270 nan 0.000 0.464 210 L N -0.140 120.834 121.223 -0.415 0.000 2.013 210 L HA -0.233 4.118 4.340 0.019 0.000 0.212 210 L C 2.435 178.621 176.870 -1.139 0.000 1.073 210 L CA 1.374 55.676 54.840 -0.897 0.000 0.753 210 L CB -0.612 40.769 42.059 -1.130 0.000 0.890 210 L HN 0.409 nan 8.230 nan 0.000 0.432 211 I N -0.039 120.108 120.570 -0.705 0.000 2.127 211 I HA -0.295 3.886 4.170 0.019 0.000 0.241 211 I C 2.874 178.897 176.117 -0.157 0.000 1.075 211 I CA 2.050 63.184 61.300 -0.277 0.000 1.334 211 I CB -1.820 36.117 38.000 -0.106 0.000 1.040 211 I HN 0.378 nan 8.210 nan 0.000 0.405 212 S N 1.116 116.702 115.700 -0.189 0.000 2.382 212 S HA -0.166 4.315 4.470 0.019 0.000 0.228 212 S C 2.137 176.662 174.600 -0.125 0.000 1.027 212 S CA 0.830 58.956 58.200 -0.122 0.000 0.991 212 S CB -0.475 62.654 63.200 -0.119 0.000 0.823 212 S HN 0.419 nan 8.310 nan 0.000 0.469 213 R N -0.143 120.218 120.500 -0.232 0.000 2.062 213 R HA -0.001 4.350 4.340 0.019 0.000 0.231 213 R C 2.260 178.564 176.300 0.006 0.000 1.136 213 R CA 1.533 57.517 56.100 -0.193 0.000 0.948 213 R CB -0.401 29.674 30.300 -0.374 0.000 0.845 213 R HN 0.472 nan 8.270 nan 0.000 0.430 214 W N 1.425 122.696 121.300 -0.049 0.000 2.304 214 W HA -0.233 4.437 4.660 0.018 0.000 0.315 214 W C 2.272 178.737 176.519 -0.090 0.000 1.233 214 W CA 1.003 58.316 57.345 -0.053 0.000 1.261 214 W CB -1.164 28.276 29.460 -0.034 0.000 1.150 214 W HN 0.212 nan 8.180 nan 0.000 0.494 215 Q N 0.607 120.491 119.800 0.140 0.000 2.119 215 Q HA -0.144 4.207 4.340 0.019 0.000 0.201 215 Q C 2.028 178.035 176.000 0.011 0.000 0.972 215 Q CA 1.885 57.713 55.803 0.041 0.000 0.847 215 Q CB -0.383 28.369 28.738 0.023 0.000 0.903 215 Q HN 0.196 nan 8.270 nan 0.000 0.433 216 K N -0.978 119.432 120.400 0.017 0.000 2.057 216 K HA -0.116 4.215 4.320 0.019 0.000 0.206 216 K C 2.343 178.964 176.600 0.035 0.000 1.050 216 K CA 1.160 57.458 56.287 0.019 0.000 0.935 216 K CB -0.500 32.005 32.500 0.008 0.000 0.715 216 K HN 0.332 nan 8.250 nan 0.000 0.439 217 C N 0.490 119.817 119.300 0.044 0.000 2.432 217 C HA -0.091 4.380 4.460 0.019 0.000 0.277 217 C C 2.460 177.448 174.990 -0.004 0.000 1.249 217 C CA 0.646 59.693 59.018 0.048 0.000 1.725 217 C CB -0.646 27.143 27.740 0.082 0.000 2.028 217 C HN 0.240 nan 8.230 nan 0.000 0.477 218 V N 1.181 121.013 119.914 -0.137 0.000 2.307 218 V HA -0.147 3.984 4.120 0.019 0.000 0.245 218 V C 2.298 178.395 176.094 0.006 0.000 1.045 218 V CA 2.494 64.578 62.300 -0.361 0.000 1.024 218 V CB -0.776 30.755 31.823 -0.487 0.000 0.651 218 V HN 0.485 nan 8.190 nan 0.000 0.449 219 D N -0.536 119.874 120.400 0.016 0.000 2.182 219 D HA -0.149 4.503 4.640 0.019 0.000 0.201 219 D C 1.766 178.121 176.300 0.092 0.000 0.986 219 D CA 1.383 55.420 54.000 0.062 0.000 0.847 219 D CB -0.315 40.505 40.800 0.034 0.000 0.942 219 D HN 0.452 nan 8.370 nan 0.000 0.467 220 C N 0.342 119.698 119.300 0.093 0.000 2.578 220 C HA 0.145 4.616 4.460 0.019 0.000 0.285 220 C C 0.539 175.609 174.990 0.133 0.000 1.297 220 C CA -0.416 58.661 59.018 0.098 0.000 1.690 220 C CB -2.032 25.758 27.740 0.082 0.000 1.773 220 C HN 0.402 nan 8.230 nan 0.000 0.594 221 N N 0.088 118.928 118.700 0.234 0.000 2.693 221 N HA -0.210 4.541 4.740 0.019 0.000 0.249 221 N C 0.935 176.611 175.510 0.276 0.000 1.119 221 N CA 0.531 53.767 53.050 0.310 0.000 0.717 221 N CB -1.105 37.438 38.487 0.093 0.000 1.071 221 N HN 0.775 nan 8.380 nan 0.000 0.555 222 G N -1.376 107.581 108.800 0.262 0.000 2.175 222 G HA2 -0.331 3.640 3.960 0.019 0.000 0.244 222 G HA3 -0.331 3.640 3.960 0.019 0.000 0.244 222 G C 0.301 175.206 174.900 0.007 0.000 0.982 222 G CA 0.409 45.602 45.100 0.155 0.000 0.641 222 G HN 1.054 nan 8.290 nan 0.000 0.527 223 S N -0.430 115.270 115.700 0.001 0.000 2.617 223 S HA 0.631 5.113 4.470 0.019 0.000 0.259 223 S C 0.583 175.143 174.600 -0.068 0.000 1.301 223 S CA -0.571 57.579 58.200 -0.083 0.000 0.984 223 S CB 0.793 63.992 63.200 -0.001 0.000 0.954 223 S HN 0.475 nan 8.310 nan 0.000 0.572 224 Y N -0.311 120.040 120.300 0.085 0.000 2.511 224 Y HA 0.411 4.973 4.550 0.018 0.000 0.347 224 Y C 1.026 176.963 175.900 0.061 0.000 1.257 224 Y CA 0.311 58.459 58.100 0.081 0.000 1.469 224 Y CB -0.423 38.088 38.460 0.085 0.000 1.353 224 Y HN 0.695 nan 8.280 nan 0.000 0.617 225 F N 0.000 120.093 119.950 0.238 0.000 2.286 225 F HA 0.000 4.538 4.527 0.019 0.000 0.279 225 F CA 0.000 58.077 58.000 0.129 0.000 1.383 225 F CB 0.000 39.056 39.000 0.093 0.000 1.145 225 F HN 0.000 nan 8.300 nan 0.000 0.574