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 3m0z_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXKLTPNF YRDRVCLNVL AGSKDNAREI YDAAEGHVLV GVLSKNYPDV DATA SEQUENCE ASAVVDXRDY AKLIDNALSV GLGAGDPNQS AXVSEISRQV QPQHVNQVFT DATA SEQUENCE GVATSRALLG QNETVVNGLV SPTGTPGXVK ISTGPLSSGA ADGIVPLETA DATA SEQUENCE IALLKDXGGS SIKYFPXGGL KHRAEFEAVA KACAAHDFWL EPTGGIDLEN DATA SEQUENCE YSEILKIALD AGVSKIIPHI YSSIIDKASG NTRPADVRQL LEXTKQLVK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.609 174.600 0.015 0.000 1.055 -2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 -2 S CB 0.000 63.205 63.200 0.007 0.000 0.593 -1 N N 1.004 119.712 118.700 0.014 0.000 2.069 -1 N HA 0.048 4.788 4.740 0.000 0.000 0.191 -1 N C 0.768 176.286 175.510 0.013 0.000 1.031 -1 N CA 2.054 55.112 53.050 0.015 0.000 0.852 -1 N CB -0.614 37.881 38.487 0.013 0.000 1.018 -1 N HN 0.989 nan 8.380 nan 0.000 0.423 3 L N 1.600 122.851 121.223 0.046 0.000 2.607 3 L HA 0.162 4.502 4.340 0.000 0.000 0.228 3 L C 0.529 177.447 176.870 0.081 0.000 1.123 3 L CA 0.199 55.073 54.840 0.056 0.000 0.890 3 L CB 0.679 42.772 42.059 0.057 0.000 1.103 3 L HN 0.732 nan 8.230 nan 0.000 0.468 4 T N -3.314 111.290 114.554 0.084 0.000 2.885 4 T HA 0.555 4.905 4.350 0.000 0.000 0.285 4 T C -2.775 171.947 174.700 0.036 0.000 1.019 4 T CA -2.338 59.830 62.100 0.113 0.000 1.010 4 T CB 2.171 71.142 68.868 0.171 0.000 1.022 4 T HN -0.301 nan 8.240 nan 0.000 0.466 5 P HA 0.225 nan 4.420 nan 0.000 0.272 5 P C -0.434 176.688 177.300 -0.297 0.000 1.230 5 P CA -0.478 62.439 63.100 -0.306 0.000 0.788 5 P CB 0.324 31.578 31.700 -0.744 0.000 0.949 6 N N 2.102 120.676 118.700 -0.209 0.000 2.719 6 N HA 0.131 4.871 4.740 0.000 0.000 0.243 6 N C -1.117 174.424 175.510 0.051 0.000 1.104 6 N CA -0.200 52.834 53.050 -0.026 0.000 0.981 6 N CB -1.044 37.439 38.487 -0.007 0.000 1.290 6 N HN 0.140 nan 8.380 nan 0.000 0.513 7 F N 2.388 122.400 119.950 0.103 0.000 2.495 7 F HA 0.103 4.630 4.527 0.000 0.000 0.365 7 F C 0.708 176.532 175.800 0.040 0.000 1.090 7 F CA -0.463 57.569 58.000 0.053 0.000 1.235 7 F CB 0.218 39.172 39.000 -0.076 0.000 1.119 7 F HN 0.323 nan 8.300 nan 0.000 0.562 8 Y N 4.765 125.016 120.300 -0.081 0.000 2.569 8 Y HA 0.153 4.703 4.550 0.000 0.000 0.332 8 Y C 0.924 176.726 175.900 -0.164 0.000 1.120 8 Y CA -0.831 56.975 58.100 -0.489 0.000 1.416 8 Y CB 0.156 38.259 38.460 -0.594 0.000 1.210 8 Y HN 0.636 nan 8.280 nan 0.000 0.528 9 R N 4.302 124.346 120.500 -0.760 0.000 3.502 9 R HA -0.328 4.012 4.340 0.000 0.000 0.266 9 R C 0.122 176.287 176.300 -0.225 0.000 1.077 9 R CA 1.166 56.961 56.100 -0.508 0.000 0.718 9 R CB -1.692 28.234 30.300 -0.624 0.000 1.120 9 R HN 0.974 nan 8.270 nan 0.000 0.457 10 D N -1.997 118.333 120.400 -0.117 0.000 3.077 10 D HA -0.215 4.426 4.640 0.000 0.000 0.217 10 D C 0.861 177.019 176.300 -0.237 0.000 1.162 10 D CA 1.919 55.851 54.000 -0.112 0.000 0.943 10 D CB -0.070 40.656 40.800 -0.123 0.000 1.122 10 D HN 0.411 nan 8.370 nan 0.000 0.413 11 R N -1.115 119.310 120.500 -0.125 0.000 2.215 11 R HA 0.376 4.716 4.340 0.000 0.000 0.190 11 R C 0.164 176.463 176.300 -0.001 0.000 0.968 11 R CA 0.644 56.657 56.100 -0.145 0.000 1.122 11 R CB 0.660 30.925 30.300 -0.057 0.000 1.151 11 R HN 0.126 nan 8.270 nan 0.000 0.582 12 V N 0.556 120.606 119.914 0.227 0.000 2.638 12 V HA 0.379 4.499 4.120 0.000 0.000 0.306 12 V C -0.897 175.382 176.094 0.309 0.000 1.052 12 V CA -1.109 61.357 62.300 0.277 0.000 0.885 12 V CB 2.530 34.467 31.823 0.189 0.000 0.999 12 V HN 0.231 nan 8.190 nan 0.000 0.424 13 C N 6.324 125.752 119.300 0.213 0.000 2.431 13 C HA 0.682 5.142 4.460 0.000 0.000 0.321 13 C C -0.160 174.815 174.990 -0.025 0.000 1.202 13 C CA -0.618 58.389 59.018 -0.020 0.000 1.398 13 C CB 0.191 27.672 27.740 -0.431 0.000 2.047 13 C HN 0.902 nan 8.230 nan 0.000 0.465 14 L N 5.038 126.248 121.223 -0.022 0.000 2.464 14 L HA 0.378 4.718 4.340 0.000 0.000 0.264 14 L C 0.385 177.170 176.870 -0.141 0.000 1.199 14 L CA 0.216 55.028 54.840 -0.046 0.000 0.818 14 L CB 0.339 42.366 42.059 -0.054 0.000 1.102 14 L HN 0.696 nan 8.230 nan 0.000 0.473 15 N N 1.443 120.028 118.700 -0.191 0.000 2.519 15 N HA 0.490 5.230 4.740 0.000 0.000 0.286 15 N C -1.416 174.044 175.510 -0.084 0.000 1.079 15 N CA -0.276 52.600 53.050 -0.290 0.000 0.878 15 N CB 1.856 39.876 38.487 -0.778 0.000 1.375 15 N HN 0.417 nan 8.380 nan 0.000 0.514 16 V N 0.988 120.905 119.914 0.004 0.000 3.078 16 V HA 0.665 4.785 4.120 0.000 0.000 0.311 16 V C -0.488 175.636 176.094 0.050 0.000 1.138 16 V CA -0.972 61.393 62.300 0.108 0.000 1.007 16 V CB 1.945 33.797 31.823 0.049 0.000 1.045 16 V HN 0.352 nan 8.190 nan 0.000 0.432 17 L N 2.553 123.788 121.223 0.021 0.000 2.334 17 L HA 0.824 5.165 4.340 0.000 0.000 0.277 17 L C 0.607 177.459 176.870 -0.030 0.000 1.075 17 L CA -0.380 54.410 54.840 -0.083 0.000 0.804 17 L CB 1.501 43.441 42.059 -0.197 0.000 1.174 17 L HN 0.996 nan 8.230 nan 0.000 0.438 18 A N 1.279 124.081 122.820 -0.030 0.000 2.305 18 A HA 0.588 4.908 4.320 0.000 0.000 0.322 18 A C 0.814 178.423 177.584 0.042 0.000 1.187 18 A CA -0.089 51.975 52.037 0.044 0.000 0.825 18 A CB 1.200 20.285 19.000 0.141 0.000 1.164 18 A HN 0.911 nan 8.150 nan 0.000 0.498 19 G N 0.290 109.128 108.800 0.063 0.000 2.939 19 G HA2 0.401 4.361 3.960 0.000 0.000 0.210 19 G HA3 0.401 4.361 3.960 0.000 0.000 0.210 19 G C 0.425 175.387 174.900 0.103 0.000 1.160 19 G CA 0.913 46.044 45.100 0.053 0.000 0.770 19 G HN 1.688 nan 8.290 nan 0.000 0.543 20 S N -2.046 113.759 115.700 0.174 0.000 2.627 20 S HA 0.331 4.801 4.470 0.000 0.000 0.268 20 S C 0.306 174.950 174.600 0.074 0.000 1.130 20 S CA -0.688 57.597 58.200 0.143 0.000 0.819 20 S CB 1.187 64.411 63.200 0.039 0.000 1.100 20 S HN -0.037 nan 8.310 nan 0.000 0.465 21 K N 0.288 120.534 120.400 -0.256 0.000 2.057 21 K HA -0.078 4.242 4.320 0.000 0.000 0.206 21 K C 0.947 177.445 176.600 -0.169 0.000 1.050 21 K CA 1.814 57.816 56.287 -0.474 0.000 0.935 21 K CB -0.385 31.768 32.500 -0.578 0.000 0.715 21 K HN 0.533 nan 8.250 nan 0.000 0.439 22 D N 0.609 120.950 120.400 -0.097 0.000 2.123 22 D HA -0.195 4.445 4.640 0.000 0.000 0.196 22 D C 1.582 177.879 176.300 -0.005 0.000 0.992 22 D CA 1.033 55.007 54.000 -0.044 0.000 0.833 22 D CB -0.413 40.369 40.800 -0.030 0.000 0.954 22 D HN 0.267 nan 8.370 nan 0.000 0.455 23 N N 0.179 118.890 118.700 0.018 0.000 2.120 23 N HA -0.152 4.589 4.740 0.000 0.000 0.188 23 N C 1.771 177.321 175.510 0.067 0.000 1.024 23 N CA 1.057 54.133 53.050 0.043 0.000 0.852 23 N CB 0.092 38.612 38.487 0.055 0.000 1.003 23 N HN 0.056 nan 8.380 nan 0.000 0.424 24 A N 1.773 124.654 122.820 0.102 0.000 1.908 24 A HA -0.159 4.161 4.320 0.000 0.000 0.218 24 A C 2.229 179.867 177.584 0.090 0.000 1.181 24 A CA 1.147 53.260 52.037 0.126 0.000 0.627 24 A CB -0.549 18.586 19.000 0.225 0.000 0.818 24 A HN 0.363 nan 8.150 nan 0.000 0.445 25 R N -0.422 120.105 120.500 0.045 0.000 2.081 25 R HA -0.126 4.214 4.340 0.000 0.000 0.235 25 R C 2.118 178.472 176.300 0.090 0.000 1.131 25 R CA 1.534 57.671 56.100 0.063 0.000 0.960 25 R CB -0.359 29.951 30.300 0.016 0.000 0.856 25 R HN 0.685 nan 8.270 nan 0.000 0.436 26 E N 0.547 120.780 120.200 0.054 0.000 2.106 26 E HA -0.159 4.191 4.350 0.000 0.000 0.192 26 E C 2.064 178.690 176.600 0.043 0.000 0.984 26 E CA 0.965 57.389 56.400 0.039 0.000 0.806 26 E CB -0.095 29.617 29.700 0.021 0.000 0.750 26 E HN 0.340 nan 8.360 nan 0.000 0.458 27 I N 0.337 120.944 120.570 0.062 0.000 2.179 27 I HA -0.289 3.881 4.170 0.000 0.000 0.242 27 I C 2.426 178.590 176.117 0.077 0.000 1.088 27 I CA 1.086 62.419 61.300 0.056 0.000 1.357 27 I CB -0.244 37.795 38.000 0.066 0.000 1.051 27 I HN 0.103 nan 8.210 nan 0.000 0.409 28 Y N 1.581 121.867 120.300 -0.024 0.000 2.181 28 Y HA -0.331 4.219 4.550 0.000 0.000 0.288 28 Y C 2.161 178.033 175.900 -0.047 0.000 1.146 28 Y CA 2.101 60.178 58.100 -0.038 0.000 1.164 28 Y CB -0.391 38.051 38.460 -0.031 0.000 0.982 28 Y HN 0.290 nan 8.280 nan 0.000 0.515 29 D N -0.433 119.966 120.400 -0.003 0.000 2.117 29 D HA -0.170 4.470 4.640 0.000 0.000 0.198 29 D C 2.200 178.439 176.300 -0.102 0.000 0.982 29 D CA 1.467 55.417 54.000 -0.083 0.000 0.828 29 D CB -0.324 40.470 40.800 -0.011 0.000 0.967 29 D HN 0.354 nan 8.370 nan 0.000 0.464 30 A N 0.280 123.064 122.820 -0.060 0.000 1.933 30 A HA 0.074 4.394 4.320 0.000 0.000 0.218 30 A C 2.224 179.759 177.584 -0.083 0.000 1.175 30 A CA 1.799 53.801 52.037 -0.059 0.000 0.628 30 A CB -0.805 18.172 19.000 -0.039 0.000 0.814 30 A HN 0.345 nan 8.150 nan 0.000 0.444 31 A N -1.260 121.497 122.820 -0.106 0.000 2.278 31 A HA 0.338 4.658 4.320 0.000 0.000 0.212 31 A C 0.608 178.105 177.584 -0.145 0.000 1.213 31 A CA 0.688 52.662 52.037 -0.105 0.000 0.840 31 A CB -0.510 18.439 19.000 -0.085 0.000 0.866 31 A HN 0.558 nan 8.150 nan 0.000 0.489 32 E N -2.419 117.651 120.200 -0.216 0.000 2.539 32 E HA -0.278 4.072 4.350 0.000 0.000 0.253 32 E C 0.958 177.214 176.600 -0.572 0.000 1.145 32 E CA 0.490 56.725 56.400 -0.276 0.000 0.738 32 E CB -1.951 27.702 29.700 -0.078 0.000 1.308 32 E HN 1.489 nan 8.360 nan 0.000 0.409 33 G N 0.115 108.452 108.800 -0.772 0.000 2.205 33 G HA2 -0.346 3.614 3.960 0.000 0.000 0.261 33 G HA3 -0.346 3.614 3.960 0.000 0.000 0.261 33 G C 0.139 174.721 174.900 -0.530 0.000 0.980 33 G CA 0.477 45.000 45.100 -0.961 0.000 0.632 33 G HN 0.508 nan 8.290 nan 0.000 0.533 34 H N -0.082 118.894 119.070 -0.156 0.000 2.768 34 H HA 0.564 5.120 4.556 0.000 0.000 0.228 34 H C 0.146 175.420 175.328 -0.090 0.000 1.812 34 H CA 0.766 56.769 56.048 -0.075 0.000 1.273 34 H CB -0.051 29.714 29.762 0.005 0.000 1.631 34 H HN 0.397 nan 8.280 nan 0.000 0.526 35 V N 1.361 121.265 119.914 -0.016 0.000 3.178 35 V HA 0.384 4.504 4.120 0.000 0.000 0.302 35 V C -1.513 174.565 176.094 -0.026 0.000 1.262 35 V CA -0.893 61.392 62.300 -0.024 0.000 1.030 35 V CB 3.205 35.032 31.823 0.006 0.000 1.074 35 V HN 0.284 nan 8.190 nan 0.000 0.438 36 L N 4.781 125.947 121.223 -0.095 0.000 2.325 36 L HA 0.636 4.976 4.340 0.000 0.000 0.281 36 L C -0.776 176.049 176.870 -0.076 0.000 1.004 36 L CA -0.828 53.947 54.840 -0.109 0.000 0.823 36 L CB 1.963 43.870 42.059 -0.253 0.000 1.236 36 L HN 0.421 nan 8.230 nan 0.000 0.415 37 V N 2.407 122.303 119.914 -0.030 0.000 2.383 37 V HA 0.446 4.566 4.120 0.000 0.000 0.275 37 V C 0.780 176.843 176.094 -0.053 0.000 1.036 37 V CA -0.498 61.791 62.300 -0.018 0.000 0.889 37 V CB 1.308 33.146 31.823 0.024 0.000 0.985 37 V HN 0.848 nan 8.190 nan 0.000 0.459 38 G N 3.952 112.712 108.800 -0.066 0.000 2.353 38 G HA2 0.540 4.500 3.960 0.000 0.000 0.284 38 G HA3 0.540 4.500 3.960 0.000 0.000 0.284 38 G C -0.802 174.001 174.900 -0.161 0.000 1.172 38 G CA -0.227 44.819 45.100 -0.091 0.000 0.854 38 G HN 0.570 nan 8.290 nan 0.000 0.485 39 V N 3.330 123.139 119.914 -0.175 0.000 2.588 39 V HA 0.394 4.514 4.120 0.000 0.000 0.304 39 V C -0.014 176.024 176.094 -0.094 0.000 1.042 39 V CA -0.708 61.457 62.300 -0.226 0.000 0.877 39 V CB 1.756 33.321 31.823 -0.430 0.000 0.996 39 V HN 0.621 nan 8.190 nan 0.000 0.425 40 L N 3.480 124.671 121.223 -0.054 0.000 2.275 40 L HA 0.331 4.671 4.340 0.000 0.000 0.288 40 L C 1.696 178.625 176.870 0.098 0.000 1.046 40 L CA -0.215 54.613 54.840 -0.020 0.000 0.805 40 L CB 1.875 43.888 42.059 -0.077 0.000 1.193 40 L HN 0.902 nan 8.230 nan 0.000 0.426 41 S N 1.663 117.416 115.700 0.087 0.000 2.400 41 S HA -0.225 4.246 4.470 0.000 0.000 0.232 41 S C 1.623 176.317 174.600 0.157 0.000 1.025 41 S CA 1.039 59.328 58.200 0.149 0.000 0.993 41 S CB -0.191 63.045 63.200 0.060 0.000 0.808 41 S HN 0.698 nan 8.310 nan 0.000 0.478 42 K N 1.119 121.549 120.400 0.050 0.000 2.504 42 K HA 0.092 4.412 4.320 0.000 0.000 0.195 42 K C 0.596 177.166 176.600 -0.050 0.000 1.036 42 K CA 0.512 56.804 56.287 0.008 0.000 0.984 42 K CB -0.204 32.288 32.500 -0.013 0.000 0.788 42 K HN 0.301 nan 8.250 nan 0.000 0.488 43 N N 0.134 118.757 118.700 -0.127 0.000 2.383 43 N HA -0.009 4.731 4.740 0.000 0.000 0.192 43 N C -0.947 174.150 175.510 -0.689 0.000 1.141 43 N CA 0.503 53.321 53.050 -0.387 0.000 0.851 43 N CB 0.213 38.419 38.487 -0.469 0.000 0.976 43 N HN 0.112 nan 8.380 nan 0.000 0.465 44 Y N -0.657 119.632 120.300 -0.019 0.000 2.545 44 Y HA 0.364 4.914 4.550 0.000 0.000 0.348 44 Y C -1.576 174.319 175.900 -0.008 0.000 1.002 44 Y CA -1.910 56.184 58.100 -0.010 0.000 1.039 44 Y CB 1.774 40.227 38.460 -0.012 0.000 1.271 44 Y HN -0.167 nan 8.280 nan 0.000 0.467 45 P HA 0.050 nan 4.420 nan 0.000 0.235 45 P C -0.895 176.450 177.300 0.075 0.000 1.177 45 P CA 0.991 64.137 63.100 0.077 0.000 0.785 45 P CB 0.681 32.415 31.700 0.056 0.000 0.885 46 D N -3.291 117.166 120.400 0.094 0.000 2.671 46 D HA 0.063 4.703 4.640 0.000 0.000 0.273 46 D C 0.696 177.015 176.300 0.032 0.000 1.264 46 D CA -0.897 53.134 54.000 0.052 0.000 0.788 46 D CB 0.518 41.338 40.800 0.034 0.000 1.324 46 D HN -0.359 nan 8.370 nan 0.000 0.424 47 V N 0.404 120.320 119.914 0.003 0.000 2.287 47 V HA -0.182 3.938 4.120 0.000 0.000 0.248 47 V C 2.559 178.620 176.094 -0.055 0.000 1.053 47 V CA 2.791 65.073 62.300 -0.030 0.000 1.027 47 V CB -1.146 30.663 31.823 -0.023 0.000 0.646 47 V HN 0.801 nan 8.190 nan 0.000 0.447 48 A N -0.450 122.351 122.820 -0.031 0.000 1.883 48 A HA -0.245 4.075 4.320 0.000 0.000 0.217 48 A C 2.496 180.048 177.584 -0.053 0.000 1.186 48 A CA 2.463 54.479 52.037 -0.035 0.000 0.624 48 A CB -0.803 18.189 19.000 -0.013 0.000 0.822 48 A HN 0.511 nan 8.150 nan 0.000 0.444 49 S N -0.329 115.353 115.700 -0.030 0.000 2.356 49 S HA -0.047 4.423 4.470 0.000 0.000 0.223 49 S C 2.332 176.799 174.600 -0.222 0.000 1.032 49 S CA 1.256 59.449 58.200 -0.012 0.000 1.005 49 S CB -0.506 62.770 63.200 0.126 0.000 0.867 49 S HN 0.817 nan 8.310 nan 0.000 0.449 50 A N 1.070 123.642 122.820 -0.414 0.000 1.902 50 A HA -0.050 4.270 4.320 0.000 0.000 0.217 50 A C 2.342 179.616 177.584 -0.516 0.000 1.181 50 A CA 1.514 52.992 52.037 -0.932 0.000 0.623 50 A CB -0.925 17.734 19.000 -0.569 0.000 0.818 50 A HN 0.338 nan 8.150 nan 0.000 0.443 51 V N -0.325 119.432 119.914 -0.262 0.000 2.295 51 V HA -0.248 3.872 4.120 0.000 0.000 0.246 51 V C 2.594 178.612 176.094 -0.126 0.000 1.049 51 V CA 2.042 64.246 62.300 -0.159 0.000 1.024 51 V CB -0.849 30.916 31.823 -0.096 0.000 0.648 51 V HN 0.378 nan 8.190 nan 0.000 0.447 52 V N -0.217 119.633 119.914 -0.107 0.000 2.255 52 V HA -0.215 3.905 4.120 0.000 0.000 0.247 52 V C 1.359 177.431 176.094 -0.036 0.000 1.051 52 V CA 1.875 64.142 62.300 -0.055 0.000 1.018 52 V CB -0.504 31.302 31.823 -0.028 0.000 0.641 52 V HN 0.599 nan 8.190 nan 0.000 0.445 56 D N 0.710 121.131 120.400 0.034 0.000 2.117 56 D HA -0.122 4.518 4.640 0.000 0.000 0.197 56 D C 1.573 177.875 176.300 0.003 0.000 0.987 56 D CA 1.474 55.476 54.000 0.003 0.000 0.829 56 D CB -0.178 40.612 40.800 -0.017 0.000 0.961 56 D HN 0.200 nan 8.370 nan 0.000 0.460 57 Y N 1.441 121.714 120.300 -0.045 0.000 2.081 57 Y HA -0.261 4.289 4.550 -0.000 0.000 0.280 57 Y C 2.570 178.417 175.900 -0.088 0.000 1.163 57 Y CA 1.610 59.678 58.100 -0.054 0.000 1.135 57 Y CB -0.481 37.958 38.460 -0.036 0.000 0.970 57 Y HN -0.057 nan 8.280 nan 0.000 0.498 58 A N -0.200 122.678 122.820 0.096 0.000 1.908 58 A HA -0.273 4.048 4.320 0.000 0.000 0.218 58 A C 2.090 179.638 177.584 -0.059 0.000 1.181 58 A CA 2.048 54.081 52.037 -0.006 0.000 0.627 58 A CB -0.628 18.366 19.000 -0.009 0.000 0.818 58 A HN 0.324 nan 8.150 nan 0.000 0.445 59 K N 0.082 120.456 120.400 -0.042 0.000 2.147 59 K HA -0.005 4.315 4.320 0.000 0.000 0.205 59 K C 1.588 178.135 176.600 -0.088 0.000 1.049 59 K CA 1.252 57.504 56.287 -0.059 0.000 0.936 59 K CB -0.565 31.910 32.500 -0.042 0.000 0.722 59 K HN 0.513 nan 8.250 nan 0.000 0.446 60 L N 0.419 121.580 121.223 -0.104 0.000 2.291 60 L HA 0.009 4.349 4.340 0.000 0.000 0.214 60 L C 1.439 178.181 176.870 -0.214 0.000 1.120 60 L CA 0.799 55.563 54.840 -0.126 0.000 0.799 60 L CB -0.234 41.750 42.059 -0.125 0.000 0.925 60 L HN 0.240 nan 8.230 nan 0.000 0.446 61 I N -4.952 115.419 120.570 -0.332 0.000 3.491 61 I HA 0.287 4.457 4.170 0.000 0.000 0.332 61 I C -0.681 175.012 176.117 -0.707 0.000 1.565 61 I CA -0.456 60.358 61.300 -0.810 0.000 1.050 61 I CB 0.354 37.871 38.000 -0.804 0.000 1.348 61 I HN -0.076 nan 8.210 nan 0.000 0.506 62 D N 2.259 122.468 120.400 -0.319 0.000 2.837 62 D HA -0.284 4.356 4.640 0.000 0.000 0.230 62 D C 0.528 176.760 176.300 -0.113 0.000 1.152 62 D CA 1.513 55.425 54.000 -0.147 0.000 0.736 62 D CB -1.386 39.395 40.800 -0.032 0.000 1.084 62 D HN 0.851 nan 8.370 nan 0.000 0.429 63 N N -1.970 116.655 118.700 -0.125 0.000 2.878 63 N HA -0.242 4.498 4.740 0.000 0.000 0.247 63 N C 0.264 175.737 175.510 -0.063 0.000 1.021 63 N CA 1.263 54.271 53.050 -0.069 0.000 0.873 63 N CB -1.118 37.352 38.487 -0.029 0.000 1.128 63 N HN 0.536 nan 8.380 nan 0.000 0.571 64 A N 0.415 123.166 122.820 -0.115 0.000 2.958 64 A HA 0.409 4.729 4.320 0.000 0.000 0.247 64 A C 0.426 177.982 177.584 -0.048 0.000 1.679 64 A CA -0.049 51.953 52.037 -0.058 0.000 1.345 64 A CB -0.416 18.584 19.000 0.000 0.000 1.013 64 A HN 0.389 nan 8.150 nan 0.000 0.641 65 L N 0.189 121.395 121.223 -0.028 0.000 2.325 65 L HA 0.658 4.998 4.340 0.000 0.000 0.278 65 L C 0.054 176.941 176.870 0.027 0.000 1.023 65 L CA -0.352 54.477 54.840 -0.018 0.000 0.811 65 L CB 2.062 44.106 42.059 -0.026 0.000 1.249 65 L HN 0.150 nan 8.230 nan 0.000 0.431 66 S N 3.625 119.345 115.700 0.033 0.000 2.530 66 S HA 0.502 4.972 4.470 0.000 0.000 0.322 66 S C -0.755 173.896 174.600 0.085 0.000 1.085 66 S CA -0.636 57.654 58.200 0.151 0.000 1.096 66 S CB 1.052 64.346 63.200 0.155 0.000 0.988 66 S HN 0.415 nan 8.310 nan 0.000 0.466 67 V N 5.220 125.176 119.914 0.069 0.000 2.470 67 V HA 0.510 4.630 4.120 0.000 0.000 0.276 67 V C 1.235 177.350 176.094 0.035 0.000 1.040 67 V CA 0.042 62.349 62.300 0.012 0.000 1.008 67 V CB 0.741 32.557 31.823 -0.012 0.000 0.990 67 V HN 0.929 nan 8.190 nan 0.000 0.477 68 G N 3.420 112.226 108.800 0.010 0.000 2.410 68 G HA2 0.543 4.503 3.960 0.000 0.000 0.330 68 G HA3 0.543 4.503 3.960 0.000 0.000 0.330 68 G C 0.446 175.344 174.900 -0.003 0.000 1.142 68 G CA -0.694 44.411 45.100 0.008 0.000 0.902 68 G HN 0.627 nan 8.290 nan 0.000 0.491 69 L N 1.561 122.780 121.223 -0.006 0.000 2.007 69 L HA 0.321 4.661 4.340 0.000 0.000 0.205 69 L C 1.804 178.661 176.870 -0.021 0.000 1.073 69 L CA 1.616 56.451 54.840 -0.009 0.000 0.744 69 L CB -0.853 41.199 42.059 -0.011 0.000 0.898 69 L HN 0.959 nan 8.230 nan 0.000 0.435 70 G N -1.721 107.051 108.800 -0.047 0.000 2.466 70 G HA2 -0.046 3.914 3.960 0.000 0.000 0.316 70 G HA3 -0.046 3.914 3.960 0.000 0.000 0.316 70 G C 0.298 175.175 174.900 -0.039 0.000 1.270 70 G CA -0.248 44.815 45.100 -0.062 0.000 0.982 70 G HN 0.570 nan 8.290 nan 0.000 0.506 71 A N -0.470 122.333 122.820 -0.028 0.000 2.126 71 A HA 0.324 4.644 4.320 0.000 0.000 0.292 71 A C 2.841 180.442 177.584 0.029 0.000 1.403 71 A CA 2.356 54.397 52.037 0.007 0.000 1.215 71 A CB -1.468 17.537 19.000 0.008 0.000 0.841 71 A HN 2.994 nan 8.150 nan 0.000 0.467 72 G N -1.197 107.605 108.800 0.003 0.000 2.203 72 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 72 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 72 G C -0.048 174.874 174.900 0.037 0.000 1.012 72 G CA 0.517 45.626 45.100 0.015 0.000 0.749 72 G HN 0.863 nan 8.290 nan 0.000 0.512 73 D N 0.565 120.977 120.400 0.021 0.000 2.374 73 D HA 0.326 4.966 4.640 0.000 0.000 0.240 73 D C 0.099 176.415 176.300 0.026 0.000 1.229 73 D CA -1.968 52.048 54.000 0.027 0.000 0.895 73 D CB 1.053 41.864 40.800 0.018 0.000 1.046 73 D HN 0.201 nan 8.370 nan 0.000 0.498 74 P HA -0.177 nan 4.420 nan 0.000 0.220 74 P C 0.666 177.986 177.300 0.033 0.000 1.144 74 P CA 0.748 63.873 63.100 0.042 0.000 0.800 74 P CB 0.401 32.134 31.700 0.054 0.000 0.772 75 N N -0.289 118.429 118.700 0.029 0.000 2.573 75 N HA -0.077 4.663 4.740 0.000 0.000 0.187 75 N C 1.497 177.019 175.510 0.020 0.000 1.107 75 N CA 0.715 53.780 53.050 0.024 0.000 0.918 75 N CB -0.173 38.327 38.487 0.022 0.000 0.966 75 N HN 0.314 nan 8.380 nan 0.000 0.448 76 Q N -0.102 119.709 119.800 0.019 0.000 2.403 76 Q HA 0.105 4.445 4.340 0.000 0.000 0.203 76 Q C 1.705 177.714 176.000 0.015 0.000 0.932 76 Q CA 0.013 55.826 55.803 0.017 0.000 0.945 76 Q CB 0.159 28.905 28.738 0.014 0.000 1.045 76 Q HN 0.224 nan 8.270 nan 0.000 0.511 77 S N 0.786 116.496 115.700 0.017 0.000 2.353 77 S HA -0.073 4.397 4.470 0.000 0.000 0.222 77 S C 1.156 175.760 174.600 0.008 0.000 1.035 77 S CA 0.814 59.023 58.200 0.014 0.000 1.025 77 S CB 0.001 63.214 63.200 0.022 0.000 0.902 77 S HN 0.460 nan 8.310 nan 0.000 0.440 81 S N 0.510 116.202 115.700 -0.013 0.000 2.370 81 S HA -0.227 4.243 4.470 0.000 0.000 0.226 81 S C 1.612 176.201 174.600 -0.018 0.000 1.033 81 S CA 2.381 60.571 58.200 -0.016 0.000 1.011 81 S CB -0.105 63.087 63.200 -0.013 0.000 0.852 81 S HN 0.726 nan 8.310 nan 0.000 0.457 82 E N 0.647 120.837 120.200 -0.016 0.000 2.107 82 E HA -0.021 4.329 4.350 0.000 0.000 0.191 82 E C 1.991 178.574 176.600 -0.028 0.000 0.982 82 E CA 0.818 57.207 56.400 -0.019 0.000 0.809 82 E CB -0.221 29.470 29.700 -0.015 0.000 0.756 82 E HN 0.452 nan 8.360 nan 0.000 0.459 83 I N 0.866 121.416 120.570 -0.035 0.000 2.163 83 I HA -0.287 3.884 4.170 0.000 0.000 0.243 83 I C 2.276 178.365 176.117 -0.046 0.000 1.085 83 I CA 0.965 62.233 61.300 -0.053 0.000 1.347 83 I CB -0.179 37.779 38.000 -0.069 0.000 1.044 83 I HN 0.008 nan 8.210 nan 0.000 0.408 84 S N 0.167 115.846 115.700 -0.035 0.000 2.399 84 S HA -0.205 4.265 4.470 0.000 0.000 0.231 84 S C 2.003 176.590 174.600 -0.023 0.000 1.022 84 S CA 1.142 59.325 58.200 -0.029 0.000 0.983 84 S CB -0.389 62.795 63.200 -0.026 0.000 0.803 84 S HN 0.367 nan 8.310 nan 0.000 0.480 85 R N 1.229 121.716 120.500 -0.022 0.000 2.103 85 R HA -0.180 4.160 4.340 0.000 0.000 0.242 85 R C 2.175 178.464 176.300 -0.018 0.000 1.142 85 R CA 1.805 57.894 56.100 -0.017 0.000 0.960 85 R CB -0.169 30.121 30.300 -0.016 0.000 0.858 85 R HN 0.454 nan 8.270 nan 0.000 0.439 86 Q N -0.911 118.874 119.800 -0.025 0.000 2.250 86 Q HA 0.013 4.353 4.340 0.000 0.000 0.200 86 Q C 2.066 178.050 176.000 -0.027 0.000 0.941 86 Q CA 0.913 56.700 55.803 -0.025 0.000 0.872 86 Q CB 0.542 29.261 28.738 -0.031 0.000 0.965 86 Q HN 0.182 nan 8.270 nan 0.000 0.480 87 V N 0.612 120.506 119.914 -0.033 0.000 2.548 87 V HA -0.165 3.955 4.120 0.000 0.000 0.249 87 V C 0.448 176.530 176.094 -0.019 0.000 1.055 87 V CA 0.758 63.038 62.300 -0.032 0.000 1.065 87 V CB -0.280 31.516 31.823 -0.046 0.000 0.681 87 V HN 0.448 nan 8.190 nan 0.000 0.462 88 Q N -0.838 118.954 119.800 -0.014 0.000 2.453 88 Q HA -0.162 4.178 4.340 0.000 0.000 0.330 88 Q C -2.159 173.842 176.000 0.002 0.000 1.417 88 Q CA 0.722 56.523 55.803 -0.003 0.000 0.902 88 Q CB -1.753 26.985 28.738 -0.001 0.000 1.154 88 Q HN 0.501 nan 8.270 nan 0.000 0.395 89 P HA 0.037 nan 4.420 nan 0.000 0.277 89 P C 0.477 177.799 177.300 0.037 0.000 1.271 89 P CA -0.109 63.000 63.100 0.014 0.000 0.795 89 P CB 0.623 32.332 31.700 0.014 0.000 1.101 90 Q N -1.550 118.280 119.800 0.051 0.000 2.297 90 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 90 Q C 0.746 176.839 176.000 0.155 0.000 0.962 90 Q CA 1.196 57.047 55.803 0.081 0.000 0.879 90 Q CB -0.030 28.737 28.738 0.049 0.000 0.947 90 Q HN 0.522 nan 8.270 nan 0.000 0.462 91 H N -1.108 117.975 119.070 0.022 0.000 3.038 91 H HA 0.405 4.961 4.556 0.000 0.000 0.362 91 H C -1.879 173.476 175.328 0.044 0.000 1.167 91 H CA -0.577 55.499 56.048 0.046 0.000 1.197 91 H CB 1.705 31.487 29.762 0.033 0.000 1.840 91 H HN -0.184 nan 8.280 nan 0.000 0.540 92 V N 4.754 124.406 119.914 -0.436 0.000 2.638 92 V HA 0.225 4.345 4.120 0.000 0.000 0.306 92 V C -0.084 175.827 176.094 -0.306 0.000 1.052 92 V CA -1.045 61.114 62.300 -0.236 0.000 0.885 92 V CB 1.861 33.609 31.823 -0.123 0.000 0.999 92 V HN 0.699 nan 8.190 nan 0.000 0.424 93 N N 3.966 122.625 118.700 -0.068 0.000 2.455 93 N HA 0.444 5.184 4.740 0.000 0.000 0.280 93 N C -0.821 174.689 175.510 -0.000 0.000 1.055 93 N CA -0.411 52.650 53.050 0.017 0.000 0.961 93 N CB 1.783 40.335 38.487 0.108 0.000 1.121 93 N HN 0.573 nan 8.380 nan 0.000 0.476 94 Q N 0.826 120.632 119.800 0.011 0.000 2.456 94 Q HA 0.365 4.705 4.340 0.000 0.000 0.283 94 Q C -0.262 175.769 176.000 0.052 0.000 1.084 94 Q CA -0.804 55.010 55.803 0.018 0.000 0.801 94 Q CB 2.596 31.334 28.738 -0.000 0.000 1.434 94 Q HN 0.454 nan 8.270 nan 0.000 0.419 95 V N -0.945 119.006 119.914 0.062 0.000 3.214 95 V HA 0.294 4.414 4.120 0.000 0.000 0.306 95 V C 1.251 177.434 176.094 0.148 0.000 1.078 95 V CA -0.296 62.072 62.300 0.114 0.000 1.077 95 V CB 0.161 32.048 31.823 0.106 0.000 1.121 95 V HN 0.870 nan 8.190 nan 0.000 0.468 96 F N 2.018 122.001 119.950 0.055 0.000 2.126 96 F HA -0.171 4.357 4.527 0.000 0.000 0.299 96 F C 2.371 178.195 175.800 0.039 0.000 1.096 96 F CA 2.512 60.545 58.000 0.055 0.000 1.255 96 F CB -0.313 38.720 39.000 0.056 0.000 0.997 96 F HN 0.790 nan 8.300 nan 0.000 0.479 97 T N -2.971 111.679 114.554 0.161 0.000 3.148 97 T HA 0.206 4.556 4.350 0.000 0.000 0.253 97 T C 1.707 176.401 174.700 -0.010 0.000 1.134 97 T CA 0.542 62.680 62.100 0.062 0.000 1.051 97 T CB -0.261 68.691 68.868 0.140 0.000 0.959 97 T HN 0.310 nan 8.240 nan 0.000 0.525 98 G N 0.269 109.057 108.800 -0.019 0.000 3.062 98 G HA2 0.259 4.219 3.960 0.000 0.000 0.228 98 G HA3 0.259 4.219 3.960 0.000 0.000 0.228 98 G C 1.218 176.090 174.900 -0.047 0.000 1.094 98 G CA 0.106 45.193 45.100 -0.022 0.000 0.782 98 G HN 0.394 nan 8.290 nan 0.000 0.541 99 V N 1.971 121.835 119.914 -0.084 0.000 2.255 99 V HA -0.212 3.908 4.120 0.000 0.000 0.247 99 V C 3.279 179.330 176.094 -0.072 0.000 1.051 99 V CA 2.419 64.671 62.300 -0.080 0.000 1.018 99 V CB -0.856 30.898 31.823 -0.115 0.000 0.641 99 V HN 0.404 nan 8.190 nan 0.000 0.445 100 A N -0.475 122.287 122.820 -0.095 0.000 1.933 100 A HA -0.220 4.100 4.320 0.000 0.000 0.218 100 A C 2.381 179.938 177.584 -0.046 0.000 1.175 100 A CA 2.467 54.462 52.037 -0.070 0.000 0.628 100 A CB -0.983 17.968 19.000 -0.081 0.000 0.814 100 A HN 0.528 nan 8.150 nan 0.000 0.444 101 T N -0.063 114.466 114.554 -0.042 0.000 2.708 101 T HA -0.118 4.232 4.350 0.000 0.000 0.266 101 T C 2.269 176.955 174.700 -0.024 0.000 1.037 101 T CA 1.739 63.822 62.100 -0.027 0.000 1.146 101 T CB -0.327 68.528 68.868 -0.021 0.000 0.865 101 T HN 0.470 nan 8.240 nan 0.000 0.435 102 S N 0.747 116.431 115.700 -0.027 0.000 2.368 102 S HA -0.097 4.373 4.470 0.000 0.000 0.225 102 S C 2.160 176.747 174.600 -0.022 0.000 1.030 102 S CA 1.141 59.327 58.200 -0.024 0.000 0.999 102 S CB -0.244 62.939 63.200 -0.029 0.000 0.844 102 S HN 0.285 nan 8.310 nan 0.000 0.459 103 R N 2.089 122.575 120.500 -0.024 0.000 2.083 103 R HA 0.026 4.366 4.340 0.000 0.000 0.237 103 R C 2.142 178.433 176.300 -0.014 0.000 1.137 103 R CA 1.828 57.918 56.100 -0.017 0.000 0.951 103 R CB -1.047 29.241 30.300 -0.019 0.000 0.851 103 R HN 0.311 nan 8.270 nan 0.000 0.434 104 A N -0.000 122.809 122.820 -0.017 0.000 1.902 104 A HA -0.085 4.235 4.320 0.000 0.000 0.217 104 A C 1.964 179.542 177.584 -0.011 0.000 1.181 104 A CA 1.396 53.425 52.037 -0.014 0.000 0.623 104 A CB -0.493 18.497 19.000 -0.016 0.000 0.818 104 A HN 0.296 nan 8.150 nan 0.000 0.443 105 L N -0.591 120.624 121.223 -0.012 0.000 2.217 105 L HA 0.008 4.348 4.340 0.000 0.000 0.211 105 L C 2.346 179.210 176.870 -0.009 0.000 1.107 105 L CA 1.045 55.879 54.840 -0.011 0.000 0.783 105 L CB -0.734 41.317 42.059 -0.013 0.000 0.919 105 L HN 0.334 nan 8.230 nan 0.000 0.442 106 L N -0.660 120.558 121.223 -0.009 0.000 2.046 106 L HA -0.080 4.260 4.340 0.000 0.000 0.208 106 L C 1.835 178.704 176.870 -0.000 0.000 1.077 106 L CA 1.237 56.074 54.840 -0.004 0.000 0.747 106 L CB -0.720 41.339 42.059 -0.001 0.000 0.896 106 L HN 0.512 nan 8.230 nan 0.000 0.432 107 G N -0.570 108.230 108.800 -0.001 0.000 2.179 107 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 107 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 107 G C 0.028 174.931 174.900 0.006 0.000 0.977 107 G CA 0.638 45.738 45.100 0.001 0.000 0.641 107 G HN 0.510 nan 8.290 nan 0.000 0.533 108 Q N -1.869 117.937 119.800 0.010 0.000 2.511 108 Q HA 0.706 5.046 4.340 0.000 0.000 0.289 108 Q C -0.052 175.962 176.000 0.022 0.000 1.021 108 Q CA -0.977 54.837 55.803 0.018 0.000 0.785 108 Q CB 0.330 29.081 28.738 0.022 0.000 1.472 108 Q HN -0.043 nan 8.270 nan 0.000 0.411 109 N N -0.179 118.539 118.700 0.030 0.000 2.230 109 N HA 0.098 4.838 4.740 0.000 0.000 0.202 109 N C -0.027 175.520 175.510 0.062 0.000 1.119 109 N CA 0.250 53.321 53.050 0.035 0.000 0.851 109 N CB 0.586 39.090 38.487 0.027 0.000 0.990 109 N HN 0.662 nan 8.380 nan 0.000 0.497 110 E N 0.167 120.411 120.200 0.072 0.000 2.075 110 E HA 0.040 4.390 4.350 0.000 0.000 0.190 110 E C 0.077 176.756 176.600 0.130 0.000 0.969 110 E CA 0.562 57.026 56.400 0.107 0.000 0.815 110 E CB 0.002 29.756 29.700 0.090 0.000 0.776 110 E HN 0.043 nan 8.360 nan 0.000 0.457 111 T N 2.232 116.842 114.554 0.094 0.000 2.933 111 T HA 0.017 4.368 4.350 0.000 0.000 0.306 111 T C 0.033 174.804 174.700 0.117 0.000 1.045 111 T CA -0.038 62.118 62.100 0.093 0.000 1.143 111 T CB 0.815 69.712 68.868 0.048 0.000 1.003 111 T HN -0.160 nan 8.240 nan 0.000 0.540 112 V N 5.125 125.138 119.914 0.165 0.000 2.455 112 V HA 0.211 4.331 4.120 0.000 0.000 0.273 112 V C 0.270 176.359 176.094 -0.007 0.000 1.045 112 V CA -0.351 62.072 62.300 0.205 0.000 0.976 112 V CB 1.094 33.167 31.823 0.417 0.000 0.993 112 V HN 0.648 nan 8.190 nan 0.000 0.475 113 V N 5.936 125.844 119.914 -0.009 0.000 2.350 113 V HA 0.368 4.488 4.120 0.000 0.000 0.285 113 V C 0.082 176.159 176.094 -0.028 0.000 1.014 113 V CA -0.960 61.292 62.300 -0.079 0.000 0.831 113 V CB 1.587 33.387 31.823 -0.038 0.000 1.000 113 V HN 1.053 nan 8.190 nan 0.000 0.433 114 N N 3.432 122.104 118.700 -0.047 0.000 2.434 114 N HA 0.662 5.402 4.740 0.000 0.000 0.266 114 N C -0.125 175.435 175.510 0.085 0.000 1.223 114 N CA -0.342 52.752 53.050 0.073 0.000 0.972 114 N CB 1.593 40.182 38.487 0.169 0.000 1.207 114 N HN 0.672 nan 8.380 nan 0.000 0.525 115 G N -0.270 108.622 108.800 0.154 0.000 2.683 115 G HA2 0.457 4.417 3.960 0.000 0.000 0.299 115 G HA3 0.457 4.417 3.960 0.000 0.000 0.299 115 G C -1.393 173.648 174.900 0.235 0.000 1.432 115 G CA -0.690 44.514 45.100 0.175 0.000 0.978 115 G HN 0.604 nan 8.290 nan 0.000 0.513 116 L N 4.133 125.482 121.223 0.211 0.000 2.433 116 L HA 0.584 4.924 4.340 0.000 0.000 0.275 116 L C 0.320 177.345 176.870 0.258 0.000 1.128 116 L CA -0.261 54.707 54.840 0.213 0.000 0.875 116 L CB 0.692 42.846 42.059 0.159 0.000 1.171 116 L HN 0.524 nan 8.230 nan 0.000 0.463 117 V N 1.919 121.996 119.914 0.272 0.000 3.040 117 V HA 0.907 5.028 4.120 0.000 0.000 0.312 117 V C -0.252 175.971 176.094 0.214 0.000 1.115 117 V CA -0.452 61.989 62.300 0.235 0.000 0.998 117 V CB 2.018 33.998 31.823 0.260 0.000 1.042 117 V HN 0.767 nan 8.190 nan 0.000 0.433 118 S N 2.578 118.350 115.700 0.120 0.000 2.599 118 S HA 0.772 5.242 4.470 0.000 0.000 0.287 118 S C -2.923 171.665 174.600 -0.020 0.000 1.105 118 S CA -1.188 56.981 58.200 -0.052 0.000 0.899 118 S CB 2.052 65.216 63.200 -0.059 0.000 1.100 118 S HN 0.811 nan 8.310 nan 0.000 0.482 119 P HA 0.147 nan 4.420 nan 0.000 0.269 119 P C 0.559 177.812 177.300 -0.078 0.000 1.217 119 P CA 0.071 63.132 63.100 -0.064 0.000 0.783 119 P CB 0.353 31.909 31.700 -0.240 0.000 0.898 120 T N -3.366 111.156 114.554 -0.053 0.000 3.009 120 T HA 0.356 4.706 4.350 0.000 0.000 0.267 120 T C 1.228 175.880 174.700 -0.080 0.000 0.942 120 T CA 0.458 62.523 62.100 -0.058 0.000 0.883 120 T CB -0.311 68.547 68.868 -0.018 0.000 1.192 120 T HN 0.598 nan 8.240 nan 0.000 0.524 121 G N 1.129 109.863 108.800 -0.111 0.000 2.195 121 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 121 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 121 G C 0.152 175.035 174.900 -0.028 0.000 0.984 121 G CA 0.193 45.240 45.100 -0.088 0.000 0.633 121 G HN 0.802 nan 8.290 nan 0.000 0.525 122 T N 2.790 117.338 114.554 -0.009 0.000 2.934 122 T HA 0.541 4.891 4.350 0.000 0.000 0.328 122 T C -2.607 172.107 174.700 0.024 0.000 1.068 122 T CA -0.857 61.247 62.100 0.007 0.000 1.018 122 T CB 2.485 71.353 68.868 -0.000 0.000 1.009 122 T HN 0.077 nan 8.240 nan 0.000 0.471 123 P HA 0.379 nan 4.420 nan 0.000 0.262 123 P C 0.673 177.984 177.300 0.018 0.000 1.182 123 P CA 1.089 64.209 63.100 0.034 0.000 0.761 123 P CB 0.262 31.982 31.700 0.032 0.000 0.795 127 K N 2.286 122.694 120.400 0.013 0.000 2.276 127 K HA 0.623 4.943 4.320 0.000 0.000 0.285 127 K C 0.356 176.901 176.600 -0.092 0.000 1.062 127 K CA -0.247 56.011 56.287 -0.048 0.000 0.918 127 K CB 1.237 33.715 32.500 -0.037 0.000 1.055 127 K HN 0.942 nan 8.250 nan 0.000 0.477 128 I N 0.810 121.239 120.570 -0.234 0.000 4.082 128 I HA 0.118 4.288 4.170 0.000 0.000 0.337 128 I C 0.190 176.032 176.117 -0.458 0.000 1.352 128 I CA -0.311 60.687 61.300 -0.504 0.000 1.097 128 I CB 0.512 37.877 38.000 -1.058 0.000 1.048 128 I HN 0.351 nan 8.210 nan 0.000 0.393 129 S N 0.693 116.263 115.700 -0.216 0.000 4.120 129 S HA 0.284 4.754 4.470 0.000 0.000 0.196 129 S C 0.948 175.539 174.600 -0.014 0.000 1.447 129 S CA 0.107 58.245 58.200 -0.103 0.000 0.939 129 S CB -1.375 61.780 63.200 -0.075 0.000 1.496 129 S HN 0.563 nan 8.310 nan 0.000 0.460 130 T N -2.064 112.514 114.554 0.040 0.000 3.084 130 T HA 0.427 4.777 4.350 0.000 0.000 0.270 130 T C 0.893 175.658 174.700 0.109 0.000 1.008 130 T CA -0.030 62.123 62.100 0.088 0.000 0.900 130 T CB 0.148 69.091 68.868 0.124 0.000 1.084 130 T HN 0.538 nan 8.240 nan 0.000 0.538 131 G N 2.002 110.870 108.800 0.112 0.000 2.543 131 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 131 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 131 G C -1.690 173.250 174.900 0.067 0.000 1.310 131 G CA -1.577 43.582 45.100 0.099 0.000 1.025 131 G HN -0.037 nan 8.290 nan 0.000 0.502 132 P HA -0.091 nan 4.420 nan 0.000 0.213 132 P C 1.955 179.277 177.300 0.037 0.000 1.170 132 P CA 1.246 64.371 63.100 0.042 0.000 0.902 132 P CB 0.101 31.823 31.700 0.036 0.000 0.789 133 L N -1.156 120.088 121.223 0.036 0.000 2.202 133 L HA -0.031 4.309 4.340 0.000 0.000 0.205 133 L C 2.507 179.394 176.870 0.029 0.000 1.083 133 L CA 1.402 56.260 54.840 0.029 0.000 0.790 133 L CB -1.024 41.051 42.059 0.026 0.000 0.942 133 L HN 0.052 nan 8.230 nan 0.000 0.452 134 S N -0.421 115.301 115.700 0.037 0.000 2.423 134 S HA -0.162 4.308 4.470 0.000 0.000 0.231 134 S C 2.119 176.731 174.600 0.020 0.000 1.014 134 S CA 1.072 59.289 58.200 0.028 0.000 0.965 134 S CB -0.597 62.627 63.200 0.040 0.000 0.785 134 S HN 0.516 nan 8.310 nan 0.000 0.495 135 S N 1.444 117.163 115.700 0.030 0.000 2.442 135 S HA 0.085 4.555 4.470 0.000 0.000 0.236 135 S C 1.791 176.401 174.600 0.018 0.000 1.007 135 S CA 0.779 58.995 58.200 0.027 0.000 0.965 135 S CB -0.988 62.237 63.200 0.041 0.000 0.773 135 S HN 0.668 nan 8.310 nan 0.000 0.504 136 G N 0.409 109.219 108.800 0.017 0.000 3.088 136 G HA2 0.575 4.535 3.960 0.000 0.000 0.217 136 G HA3 0.575 4.535 3.960 0.000 0.000 0.217 136 G C 0.384 175.288 174.900 0.006 0.000 1.159 136 G CA 0.171 45.278 45.100 0.012 0.000 0.760 136 G HN 0.777 nan 8.290 nan 0.000 0.550 137 A N 0.281 123.104 122.820 0.004 0.000 2.246 137 A HA 0.792 5.112 4.320 0.000 0.000 0.291 137 A C 0.901 178.481 177.584 -0.007 0.000 1.103 137 A CA 0.140 52.177 52.037 -0.000 0.000 0.844 137 A CB 0.245 19.245 19.000 -0.000 0.000 1.136 137 A HN 0.997 nan 8.150 nan 0.000 0.500 138 A N 0.677 123.491 122.820 -0.009 0.000 2.561 138 A HA 0.321 4.641 4.320 0.000 0.000 0.234 138 A C -0.158 177.413 177.584 -0.022 0.000 1.055 138 A CA -0.038 51.991 52.037 -0.014 0.000 0.756 138 A CB -0.341 18.650 19.000 -0.014 0.000 0.986 138 A HN 0.748 nan 8.150 nan 0.000 0.505 139 D N 1.100 121.484 120.400 -0.026 0.000 2.458 139 D HA 0.350 4.990 4.640 0.000 0.000 0.243 139 D C 0.570 176.841 176.300 -0.047 0.000 1.146 139 D CA 1.232 55.210 54.000 -0.037 0.000 0.877 139 D CB 0.838 41.616 40.800 -0.037 0.000 1.176 139 D HN 0.662 nan 8.370 nan 0.000 0.461 140 G N 1.904 110.663 108.800 -0.069 0.000 2.377 140 G HA2 0.538 4.498 3.960 0.000 0.000 0.316 140 G HA3 0.538 4.498 3.960 0.000 0.000 0.316 140 G C -0.187 174.649 174.900 -0.107 0.000 1.115 140 G CA -0.489 44.557 45.100 -0.089 0.000 0.952 140 G HN 0.421 nan 8.290 nan 0.000 0.441 141 I N 2.690 123.213 120.570 -0.079 0.000 2.436 141 I HA 0.490 4.660 4.170 0.000 0.000 0.289 141 I C -0.053 176.027 176.117 -0.060 0.000 1.010 141 I CA -1.068 60.192 61.300 -0.066 0.000 1.098 141 I CB 2.172 40.147 38.000 -0.042 0.000 1.266 141 I HN 0.385 nan 8.210 nan 0.000 0.434 142 V N 3.691 123.569 119.914 -0.061 0.000 3.102 142 V HA 0.721 4.841 4.120 0.000 0.000 0.312 142 V C -2.861 173.213 176.094 -0.034 0.000 1.135 142 V CA -2.577 59.692 62.300 -0.051 0.000 1.022 142 V CB 1.721 33.505 31.823 -0.065 0.000 1.056 142 V HN 0.412 nan 8.190 nan 0.000 0.436 143 P HA 0.316 nan 4.420 nan 0.000 0.269 143 P C 0.999 178.277 177.300 -0.036 0.000 1.215 143 P CA -0.086 62.996 63.100 -0.030 0.000 0.780 143 P CB 0.618 32.296 31.700 -0.037 0.000 0.898 144 L N 1.224 122.434 121.223 -0.022 0.000 2.013 144 L HA -0.249 4.091 4.340 0.000 0.000 0.212 144 L C 2.380 179.199 176.870 -0.085 0.000 1.073 144 L CA 1.800 56.629 54.840 -0.020 0.000 0.753 144 L CB -0.581 41.482 42.059 0.006 0.000 0.890 144 L HN 0.567 nan 8.230 nan 0.000 0.432 145 E N -0.458 119.649 120.200 -0.154 0.000 2.097 145 E HA -0.252 4.098 4.350 0.000 0.000 0.196 145 E C 1.899 178.314 176.600 -0.309 0.000 1.000 145 E CA 2.084 58.230 56.400 -0.423 0.000 0.804 145 E CB 0.031 29.466 29.700 -0.442 0.000 0.740 145 E HN 0.498 nan 8.360 nan 0.000 0.454 146 T N 0.585 115.035 114.554 -0.173 0.000 2.777 146 T HA -0.035 4.315 4.350 0.000 0.000 0.266 146 T C 1.940 176.594 174.700 -0.077 0.000 1.040 146 T CA 1.180 63.210 62.100 -0.116 0.000 1.141 146 T CB -0.302 68.523 68.868 -0.071 0.000 0.868 146 T HN 0.340 nan 8.240 nan 0.000 0.444 147 A N 1.370 124.162 122.820 -0.047 0.000 1.908 147 A HA -0.050 4.270 4.320 0.000 0.000 0.218 147 A C 2.303 179.867 177.584 -0.034 0.000 1.181 147 A CA 1.296 53.353 52.037 0.033 0.000 0.627 147 A CB -0.871 18.161 19.000 0.054 0.000 0.818 147 A HN 0.513 nan 8.150 nan 0.000 0.445 148 I N -0.365 120.097 120.570 -0.179 0.000 2.179 148 I HA -0.288 3.882 4.170 0.000 0.000 0.242 148 I C 2.985 178.798 176.117 -0.507 0.000 1.088 148 I CA 1.113 62.127 61.300 -0.476 0.000 1.357 148 I CB -0.346 37.395 38.000 -0.431 0.000 1.051 148 I HN 0.365 nan 8.210 nan 0.000 0.409 149 A N 0.810 123.440 122.820 -0.317 0.000 1.902 149 A HA -0.156 4.164 4.320 0.000 0.000 0.217 149 A C 2.299 179.782 177.584 -0.168 0.000 1.181 149 A CA 1.365 53.258 52.037 -0.240 0.000 0.623 149 A CB -0.839 18.053 19.000 -0.180 0.000 0.818 149 A HN 0.360 nan 8.150 nan 0.000 0.443 150 L N -0.713 120.455 121.223 -0.090 0.000 2.012 150 L HA -0.211 4.129 4.340 0.000 0.000 0.210 150 L C 2.617 179.430 176.870 -0.095 0.000 1.073 150 L CA 1.338 56.169 54.840 -0.015 0.000 0.748 150 L CB -0.536 41.635 42.059 0.187 0.000 0.891 150 L HN 0.381 nan 8.230 nan 0.000 0.431 151 L N -0.583 120.575 121.223 -0.108 0.000 2.046 151 L HA -0.237 4.103 4.340 0.000 0.000 0.208 151 L C 2.658 179.469 176.870 -0.098 0.000 1.077 151 L CA 1.392 56.168 54.840 -0.106 0.000 0.747 151 L CB -0.460 41.624 42.059 0.042 0.000 0.896 151 L HN 0.209 nan 8.230 nan 0.000 0.432 152 K N -0.300 119.966 120.400 -0.223 0.000 2.057 152 K HA -0.112 4.208 4.320 0.000 0.000 0.207 152 K C 0.631 177.181 176.600 -0.083 0.000 1.049 152 K CA 0.746 56.954 56.287 -0.131 0.000 0.931 152 K CB -0.209 32.164 32.500 -0.210 0.000 0.714 152 K HN 0.273 nan 8.250 nan 0.000 0.440 156 G N 0.250 109.079 108.800 0.049 0.000 2.539 156 G HA2 0.456 4.417 3.960 0.000 0.000 0.258 156 G HA3 0.456 4.417 3.960 0.000 0.000 0.258 156 G C 0.693 175.682 174.900 0.148 0.000 1.202 156 G CA 0.614 45.785 45.100 0.118 0.000 0.851 156 G HN 0.220 nan 8.290 nan 0.000 0.556 157 S N -0.877 114.809 115.700 -0.024 0.000 2.514 157 S HA 0.259 4.729 4.470 0.000 0.000 0.223 157 S C 0.904 174.934 174.600 -0.949 0.000 1.046 157 S CA 0.479 58.477 58.200 -0.337 0.000 0.914 157 S CB 0.279 63.447 63.200 -0.053 0.000 0.807 157 S HN 1.105 nan 8.310 nan 0.000 0.497 158 S N 0.165 115.468 115.700 -0.660 0.000 2.588 158 S HA 0.634 5.104 4.470 0.000 0.000 0.269 158 S C -1.219 173.369 174.600 -0.019 0.000 1.157 158 S CA -0.923 56.917 58.200 -0.601 0.000 0.824 158 S CB 0.778 63.997 63.200 0.031 0.000 1.126 158 S HN 0.168 nan 8.310 nan 0.000 0.464 159 I N 1.573 122.257 120.570 0.189 0.000 2.342 159 I HA 0.346 4.516 4.170 0.000 0.000 0.291 159 I C 0.277 176.567 176.117 0.289 0.000 1.010 159 I CA -0.386 61.118 61.300 0.341 0.000 1.308 159 I CB 1.242 39.472 38.000 0.383 0.000 1.400 159 I HN 0.640 nan 8.210 nan 0.000 0.488 160 K N 6.823 127.383 120.400 0.266 0.000 2.267 160 K HA 0.175 4.495 4.320 0.000 0.000 0.282 160 K C -1.279 175.506 176.600 0.309 0.000 1.078 160 K CA -0.482 55.932 56.287 0.211 0.000 0.903 160 K CB 0.552 33.103 32.500 0.085 0.000 1.111 160 K HN 0.405 nan 8.250 nan 0.000 0.475 161 Y N 6.232 126.646 120.300 0.190 0.000 2.434 161 Y HA 0.362 4.912 4.550 0.000 0.000 0.341 161 Y C -1.686 174.350 175.900 0.227 0.000 0.965 161 Y CA -1.056 57.177 58.100 0.220 0.000 1.205 161 Y CB 0.325 38.949 38.460 0.274 0.000 1.121 161 Y HN 0.560 nan 8.280 nan 0.000 0.507 162 F N 9.098 128.892 119.950 -0.260 0.000 2.628 162 F HA 0.688 5.215 4.527 0.000 0.000 0.309 162 F C -2.894 172.766 175.800 -0.233 0.000 1.108 162 F CA -2.198 55.669 58.000 -0.221 0.000 0.971 162 F CB 2.030 40.971 39.000 -0.098 0.000 1.279 162 F HN 0.285 nan 8.300 nan 0.000 0.441 166 G N 0.407 109.101 108.800 -0.176 0.000 2.559 166 G HA2 -0.278 3.682 3.960 0.000 0.000 0.282 166 G HA3 -0.278 3.682 3.960 0.000 0.000 0.282 166 G C 0.854 175.656 174.900 -0.164 0.000 1.177 166 G CA 0.476 45.489 45.100 -0.144 0.000 0.960 166 G HN 0.957 nan 8.290 nan 0.000 0.540 167 L N 2.248 123.395 121.223 -0.128 0.000 2.769 167 L HA 0.404 4.744 4.340 0.000 0.000 0.240 167 L C 2.994 179.796 176.870 -0.114 0.000 1.163 167 L CA 1.150 55.937 54.840 -0.089 0.000 0.962 167 L CB -0.123 41.912 42.059 -0.040 0.000 1.258 167 L HN 0.744 nan 8.230 nan 0.000 0.513 168 K N -0.736 119.517 120.400 -0.246 0.000 2.152 168 K HA -0.129 4.191 4.320 0.000 0.000 0.206 168 K C 1.040 177.430 176.600 -0.349 0.000 1.048 168 K CA 1.351 57.419 56.287 -0.366 0.000 0.933 168 K CB -0.669 31.485 32.500 -0.577 0.000 0.721 168 K HN 0.430 nan 8.250 nan 0.000 0.447 169 H N -0.719 118.373 119.070 0.036 0.000 2.474 169 H HA 0.263 4.819 4.556 0.000 0.000 0.250 169 H C 1.277 176.696 175.328 0.153 0.000 1.307 169 H CA -0.504 55.596 56.048 0.086 0.000 1.058 169 H CB 0.396 30.214 29.762 0.094 0.000 1.693 169 H HN 0.461 nan 8.280 nan 0.000 0.552 170 R N 1.285 121.892 120.500 0.178 0.000 2.094 170 R HA -0.177 4.163 4.340 0.000 0.000 0.239 170 R C 1.878 178.301 176.300 0.205 0.000 1.137 170 R CA 1.696 57.913 56.100 0.195 0.000 0.943 170 R CB 0.024 30.393 30.300 0.116 0.000 0.850 170 R HN 0.345 nan 8.270 nan 0.000 0.433 171 A N 0.968 123.878 122.820 0.150 0.000 1.902 171 A HA -0.183 4.138 4.320 0.000 0.000 0.217 171 A C 1.973 179.625 177.584 0.114 0.000 1.181 171 A CA 1.661 53.761 52.037 0.105 0.000 0.623 171 A CB -0.473 18.573 19.000 0.077 0.000 0.818 171 A HN 0.565 nan 8.150 nan 0.000 0.443 172 E N -1.463 118.843 120.200 0.176 0.000 2.058 172 E HA -0.200 4.150 4.350 0.000 0.000 0.194 172 E C 1.790 178.486 176.600 0.160 0.000 0.997 172 E CA 1.386 57.896 56.400 0.183 0.000 0.801 172 E CB -0.283 29.581 29.700 0.273 0.000 0.746 172 E HN 0.682 nan 8.360 nan 0.000 0.450 173 F N 2.189 122.201 119.950 0.102 0.000 2.186 173 F HA -0.122 4.405 4.527 0.000 0.000 0.299 173 F C 1.893 177.664 175.800 -0.048 0.000 1.090 173 F CA 1.397 59.399 58.000 0.004 0.000 1.307 173 F CB -0.079 38.998 39.000 0.129 0.000 1.019 173 F HN -0.068 nan 8.300 nan 0.000 0.489 174 E N 0.113 120.243 120.200 -0.117 0.000 2.085 174 E HA -0.227 4.123 4.350 0.000 0.000 0.194 174 E C 2.362 178.838 176.600 -0.207 0.000 0.994 174 E CA 1.184 57.461 56.400 -0.206 0.000 0.801 174 E CB -0.425 29.240 29.700 -0.059 0.000 0.743 174 E HN 0.482 nan 8.360 nan 0.000 0.453 175 A N 0.821 123.564 122.820 -0.128 0.000 1.930 175 A HA -0.115 4.205 4.320 0.000 0.000 0.217 175 A C 2.490 179.980 177.584 -0.157 0.000 1.175 175 A CA 0.952 52.926 52.037 -0.106 0.000 0.627 175 A CB -0.524 18.447 19.000 -0.048 0.000 0.815 175 A HN 0.105 nan 8.150 nan 0.000 0.443 176 V N 0.037 119.797 119.914 -0.258 0.000 2.287 176 V HA -0.289 3.831 4.120 0.000 0.000 0.248 176 V C 3.066 179.003 176.094 -0.262 0.000 1.053 176 V CA 2.072 64.189 62.300 -0.306 0.000 1.027 176 V CB -1.331 30.146 31.823 -0.577 0.000 0.646 176 V HN 0.609 nan 8.190 nan 0.000 0.447 177 A N -0.243 122.322 122.820 -0.425 0.000 1.902 177 A HA -0.280 4.040 4.320 0.000 0.000 0.217 177 A C 2.356 179.837 177.584 -0.172 0.000 1.181 177 A CA 2.244 54.081 52.037 -0.334 0.000 0.623 177 A CB -0.536 18.157 19.000 -0.511 0.000 0.818 177 A HN 0.543 nan 8.150 nan 0.000 0.443 178 K N -0.327 119.977 120.400 -0.161 0.000 2.063 178 K HA -0.118 4.202 4.320 0.000 0.000 0.208 178 K C 2.104 178.664 176.600 -0.066 0.000 1.048 178 K CA 1.321 57.548 56.287 -0.100 0.000 0.928 178 K CB -0.321 32.126 32.500 -0.088 0.000 0.713 178 K HN 0.376 nan 8.250 nan 0.000 0.442 179 A N 0.614 123.415 122.820 -0.031 0.000 1.898 179 A HA -0.135 4.185 4.320 0.000 0.000 0.216 179 A C 2.404 180.057 177.584 0.116 0.000 1.181 179 A CA 1.473 53.554 52.037 0.074 0.000 0.620 179 A CB -0.893 18.171 19.000 0.107 0.000 0.819 179 A HN 0.554 nan 8.150 nan 0.000 0.442 180 C N -0.941 118.413 119.300 0.090 0.000 2.429 180 C HA 0.051 4.511 4.460 0.000 0.000 0.277 180 C C 3.307 178.371 174.990 0.123 0.000 1.262 180 C CA 0.805 59.925 59.018 0.169 0.000 1.733 180 C CB -1.299 26.544 27.740 0.171 0.000 2.010 180 C HN 0.696 nan 8.230 nan 0.000 0.483 181 A N 0.430 123.271 122.820 0.035 0.000 1.898 181 A HA 0.097 4.417 4.320 0.000 0.000 0.216 181 A C 2.348 179.904 177.584 -0.046 0.000 1.181 181 A CA 1.957 53.998 52.037 0.008 0.000 0.620 181 A CB -0.836 18.148 19.000 -0.027 0.000 0.819 181 A HN 0.566 nan 8.150 nan 0.000 0.442 182 A N -1.540 121.197 122.820 -0.139 0.000 1.969 182 A HA -0.109 4.211 4.320 0.000 0.000 0.218 182 A C 1.646 178.975 177.584 -0.425 0.000 1.169 182 A CA 1.320 53.161 52.037 -0.327 0.000 0.635 182 A CB -0.556 18.147 19.000 -0.495 0.000 0.810 182 A HN 0.638 nan 8.150 nan 0.000 0.445 183 H N -0.327 118.752 119.070 0.015 0.000 2.486 183 H HA 0.138 4.694 4.556 0.000 0.000 0.284 183 H C -0.743 174.604 175.328 0.033 0.000 1.103 183 H CA -0.142 55.906 56.048 -0.001 0.000 1.089 183 H CB 0.114 29.851 29.762 -0.042 0.000 1.603 183 H HN 0.365 nan 8.280 nan 0.000 0.557 184 D N 0.753 121.225 120.400 0.120 0.000 2.803 184 D HA -0.236 4.404 4.640 0.000 0.000 0.233 184 D C -0.597 175.828 176.300 0.208 0.000 1.182 184 D CA 0.987 55.067 54.000 0.132 0.000 0.726 184 D CB -1.474 39.374 40.800 0.079 0.000 0.987 184 D HN 0.272 nan 8.370 nan 0.000 0.412 185 F N -0.056 119.902 119.950 0.012 0.000 2.613 185 F HA 0.585 5.112 4.527 -0.000 0.000 0.314 185 F C -0.883 175.016 175.800 0.166 0.000 1.075 185 F CA -1.047 56.919 58.000 -0.058 0.000 0.945 185 F CB 1.035 40.031 39.000 -0.008 0.000 1.310 185 F HN -0.165 nan 8.300 nan 0.000 0.467 186 W N 3.521 124.614 121.300 -0.344 0.000 2.415 186 W HA 0.670 5.330 4.660 -0.000 0.000 0.355 186 W C -1.069 175.382 176.519 -0.114 0.000 1.161 186 W CA -1.008 56.214 57.345 -0.204 0.000 1.315 186 W CB 0.887 30.218 29.460 -0.215 0.000 1.261 186 W HN 0.300 nan 8.180 nan 0.000 0.636 187 L N 1.232 122.610 121.223 0.259 0.000 2.431 187 L HA 0.403 4.743 4.340 0.000 0.000 0.266 187 L C -0.707 176.331 176.870 0.280 0.000 0.978 187 L CA -0.630 54.356 54.840 0.245 0.000 0.822 187 L CB 1.834 44.016 42.059 0.205 0.000 1.310 187 L HN 0.454 nan 8.230 nan 0.000 0.409 188 E N 5.745 126.129 120.200 0.307 0.000 2.795 188 E HA 0.327 4.677 4.350 0.000 0.000 0.226 188 E C -2.509 174.259 176.600 0.280 0.000 1.088 188 E CA -1.801 54.793 56.400 0.324 0.000 0.812 188 E CB 0.908 30.822 29.700 0.358 0.000 1.328 188 E HN 0.388 nan 8.360 nan 0.000 0.410 189 P HA 0.035 nan 4.420 nan 0.000 0.267 189 P C -0.688 176.666 177.300 0.089 0.000 1.205 189 P CA 0.127 63.346 63.100 0.198 0.000 0.765 189 P CB 0.848 32.590 31.700 0.071 0.000 0.828 190 T N 1.530 116.115 114.554 0.052 0.000 2.952 190 T HA 0.705 5.055 4.350 0.000 0.000 0.305 190 T C -0.434 174.330 174.700 0.107 0.000 1.064 190 T CA -0.446 61.665 62.100 0.017 0.000 1.008 190 T CB 1.795 70.616 68.868 -0.078 0.000 1.078 190 T HN 0.643 nan 8.240 nan 0.000 0.459 191 G N 0.525 109.355 108.800 0.050 0.000 3.393 191 G HA2 0.434 4.395 3.960 0.000 0.000 0.676 191 G HA3 0.434 4.395 3.960 0.000 0.000 0.676 191 G C 0.633 175.503 174.900 -0.050 0.000 1.224 191 G CA 0.077 45.206 45.100 0.049 0.000 1.109 191 G HN 1.756 nan 8.290 nan 0.000 0.519 192 G N 0.377 109.165 108.800 -0.021 0.000 2.148 192 G HA2 -0.191 3.769 3.960 0.000 0.000 0.254 192 G HA3 -0.191 3.769 3.960 0.000 0.000 0.254 192 G C 0.625 175.506 174.900 -0.032 0.000 0.981 192 G CA 0.530 45.607 45.100 -0.038 0.000 0.670 192 G HN 1.577 nan 8.290 nan 0.000 0.528 193 I N 1.747 122.305 120.570 -0.020 0.000 2.529 193 I HA 0.470 4.640 4.170 0.000 0.000 0.284 193 I C 0.479 176.618 176.117 0.036 0.000 1.082 193 I CA 0.053 61.362 61.300 0.015 0.000 1.406 193 I CB 0.795 38.826 38.000 0.052 0.000 1.405 193 I HN 0.406 nan 8.210 nan 0.000 0.548 194 D N 4.566 124.998 120.400 0.053 0.000 2.744 194 D HA 0.279 4.919 4.640 0.000 0.000 0.304 194 D C 0.307 176.642 176.300 0.058 0.000 1.179 194 D CA -0.761 53.262 54.000 0.039 0.000 1.024 194 D CB 0.782 41.594 40.800 0.021 0.000 1.453 194 D HN 0.283 nan 8.370 nan 0.000 0.529 195 L N -0.253 120.987 121.223 0.027 0.000 2.275 195 L HA -0.021 4.319 4.340 0.000 0.000 0.215 195 L C 1.797 178.701 176.870 0.057 0.000 1.119 195 L CA 0.929 55.785 54.840 0.027 0.000 0.790 195 L CB -0.343 41.714 42.059 -0.004 0.000 0.919 195 L HN 0.425 nan 8.230 nan 0.000 0.443 196 E N 0.610 120.837 120.200 0.045 0.000 2.170 196 E HA -0.115 4.235 4.350 0.000 0.000 0.191 196 E C 1.218 177.846 176.600 0.047 0.000 0.981 196 E CA 1.081 57.504 56.400 0.039 0.000 0.830 196 E CB -0.118 29.594 29.700 0.021 0.000 0.775 196 E HN 0.651 nan 8.360 nan 0.000 0.470 197 N N -0.479 118.254 118.700 0.056 0.000 2.205 197 N HA -0.101 4.639 4.740 0.000 0.000 0.201 197 N C 1.432 176.976 175.510 0.057 0.000 1.128 197 N CA -0.113 52.960 53.050 0.038 0.000 0.867 197 N CB -0.609 37.880 38.487 0.004 0.000 0.996 197 N HN 0.083 nan 8.380 nan 0.000 0.503 198 Y N 1.569 121.861 120.300 -0.012 0.000 2.128 198 Y HA -0.141 4.409 4.550 0.000 0.000 0.284 198 Y C 2.082 177.988 175.900 0.009 0.000 1.154 198 Y CA 1.963 60.059 58.100 -0.007 0.000 1.149 198 Y CB -0.386 38.068 38.460 -0.010 0.000 0.976 198 Y HN 0.087 nan 8.280 nan 0.000 0.505 199 S N -0.099 115.604 115.700 0.006 0.000 2.368 199 S HA -0.239 4.231 4.470 0.000 0.000 0.225 199 S C 1.937 176.471 174.600 -0.110 0.000 1.030 199 S CA 1.466 59.616 58.200 -0.083 0.000 0.999 199 S CB -0.402 62.821 63.200 0.037 0.000 0.844 199 S HN 0.646 nan 8.310 nan 0.000 0.459 200 E N 0.809 120.978 120.200 -0.050 0.000 2.072 200 E HA -0.108 4.242 4.350 0.000 0.000 0.191 200 E C 1.934 178.526 176.600 -0.014 0.000 0.985 200 E CA 0.968 57.356 56.400 -0.021 0.000 0.801 200 E CB -0.159 29.543 29.700 0.003 0.000 0.750 200 E HN 0.477 nan 8.360 nan 0.000 0.452 201 I N 0.591 121.128 120.570 -0.055 0.000 2.179 201 I HA -0.253 3.917 4.170 0.000 0.000 0.242 201 I C 2.501 178.635 176.117 0.029 0.000 1.088 201 I CA 0.558 61.850 61.300 -0.013 0.000 1.357 201 I CB -0.208 37.705 38.000 -0.146 0.000 1.051 201 I HN 0.240 nan 8.210 nan 0.000 0.409 202 L N 1.137 122.228 121.223 -0.219 0.000 2.046 202 L HA -0.236 4.104 4.340 0.000 0.000 0.208 202 L C 2.454 179.288 176.870 -0.061 0.000 1.077 202 L CA 1.920 56.636 54.840 -0.207 0.000 0.747 202 L CB -0.599 41.150 42.059 -0.516 0.000 0.896 202 L HN 0.090 nan 8.230 nan 0.000 0.432 203 K N -0.519 119.843 120.400 -0.062 0.000 2.148 203 K HA -0.149 4.171 4.320 0.000 0.000 0.204 203 K C 2.084 178.686 176.600 0.005 0.000 1.050 203 K CA 1.447 57.721 56.287 -0.022 0.000 0.942 203 K CB -0.187 32.301 32.500 -0.020 0.000 0.724 203 K HN 0.402 nan 8.250 nan 0.000 0.446 204 I N 0.878 121.477 120.570 0.048 0.000 2.151 204 I HA -0.319 3.851 4.170 0.000 0.000 0.243 204 I C 2.408 178.488 176.117 -0.062 0.000 1.080 204 I CA 1.477 62.792 61.300 0.024 0.000 1.339 204 I CB -0.328 37.750 38.000 0.131 0.000 1.039 204 I HN 0.261 nan 8.210 nan 0.000 0.409 205 A N 0.535 123.344 122.820 -0.018 0.000 1.897 205 A HA -0.091 4.229 4.320 0.000 0.000 0.215 205 A C 2.270 179.833 177.584 -0.035 0.000 1.181 205 A CA 1.120 53.122 52.037 -0.058 0.000 0.620 205 A CB -0.713 18.322 19.000 0.058 0.000 0.821 205 A HN 0.354 nan 8.150 nan 0.000 0.443 206 L N -0.438 120.776 121.223 -0.015 0.000 2.017 206 L HA -0.193 4.147 4.340 0.000 0.000 0.208 206 L C 2.080 178.935 176.870 -0.025 0.000 1.073 206 L CA 1.485 56.315 54.840 -0.017 0.000 0.745 206 L CB -0.637 41.416 42.059 -0.010 0.000 0.894 206 L HN 0.267 nan 8.230 nan 0.000 0.432 207 D N 0.169 120.553 120.400 -0.028 0.000 2.144 207 D HA -0.150 4.490 4.640 0.000 0.000 0.199 207 D C 2.202 178.477 176.300 -0.040 0.000 0.984 207 D CA 1.434 55.416 54.000 -0.029 0.000 0.834 207 D CB -0.038 40.746 40.800 -0.026 0.000 0.955 207 D HN 0.311 nan 8.370 nan 0.000 0.465 208 A N -0.201 122.584 122.820 -0.059 0.000 2.067 208 A HA 0.217 4.537 4.320 0.000 0.000 0.219 208 A C 1.836 179.389 177.584 -0.050 0.000 1.158 208 A CA 1.701 53.697 52.037 -0.069 0.000 0.661 208 A CB -0.343 18.591 19.000 -0.109 0.000 0.801 208 A HN 0.325 nan 8.150 nan 0.000 0.452 209 G N -1.846 106.931 108.800 -0.038 0.000 2.130 209 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 209 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 209 G C 0.065 174.958 174.900 -0.011 0.000 0.999 209 G CA -0.047 45.038 45.100 -0.026 0.000 0.686 209 G HN 0.810 nan 8.290 nan 0.000 0.515 210 V N 1.063 120.971 119.914 -0.010 0.000 2.585 210 V HA 0.339 4.459 4.120 0.000 0.000 0.296 210 V C 1.835 177.933 176.094 0.007 0.000 1.035 210 V CA 1.180 63.496 62.300 0.027 0.000 1.084 210 V CB 1.365 33.206 31.823 0.030 0.000 0.953 210 V HN 0.534 nan 8.190 nan 0.000 0.483 211 S N 3.856 119.584 115.700 0.046 0.000 2.355 211 S HA -0.005 4.465 4.470 0.000 0.000 0.222 211 S C 0.854 175.286 174.600 -0.280 0.000 1.031 211 S CA 1.076 59.249 58.200 -0.045 0.000 0.993 211 S CB 0.040 63.297 63.200 0.094 0.000 0.859 211 S HN 0.681 nan 8.310 nan 0.000 0.453 212 K N 0.873 121.004 120.400 -0.447 0.000 2.443 212 K HA 0.537 4.857 4.320 0.000 0.000 0.252 212 K C -1.351 175.080 176.600 -0.280 0.000 0.933 212 K CA -0.299 55.514 56.287 -0.791 0.000 0.792 212 K CB 1.815 33.170 32.500 -1.909 0.000 1.185 212 K HN 0.253 nan 8.250 nan 0.000 0.425 213 I N 3.383 123.913 120.570 -0.066 0.000 2.533 213 I HA 0.439 4.609 4.170 0.000 0.000 0.290 213 I C -0.292 175.950 176.117 0.209 0.000 1.056 213 I CA -0.687 60.679 61.300 0.110 0.000 1.057 213 I CB 1.845 39.902 38.000 0.096 0.000 1.240 213 I HN 0.392 nan 8.210 nan 0.000 0.423 214 I N 7.785 128.493 120.570 0.231 0.000 2.595 214 I HA 0.288 4.458 4.170 0.000 0.000 0.275 214 I C -2.407 173.851 176.117 0.236 0.000 1.092 214 I CA -1.758 59.653 61.300 0.186 0.000 1.145 214 I CB 1.283 39.367 38.000 0.140 0.000 1.276 214 I HN 0.211 nan 8.210 nan 0.000 0.497 215 P HA 0.157 nan 4.420 nan 0.000 0.276 215 P C -1.006 176.395 177.300 0.167 0.000 1.230 215 P CA 0.001 63.246 63.100 0.243 0.000 0.776 215 P CB 0.636 32.520 31.700 0.306 0.000 0.888 216 H N 2.291 121.342 119.070 -0.031 0.000 2.476 216 H HA 0.523 5.079 4.556 0.000 0.000 0.328 216 H C -0.219 174.929 175.328 -0.300 0.000 1.073 216 H CA -0.281 55.645 56.048 -0.202 0.000 1.229 216 H CB 0.461 29.966 29.762 -0.429 0.000 1.432 216 H HN 0.225 nan 8.280 nan 0.000 0.477 217 I N 4.448 124.955 120.570 -0.105 0.000 2.448 217 I HA 0.164 4.334 4.170 0.000 0.000 0.281 217 I C -0.687 175.517 176.117 0.144 0.000 1.027 217 I CA -0.400 60.879 61.300 -0.035 0.000 1.111 217 I CB 0.405 38.401 38.000 -0.006 0.000 1.236 217 I HN 0.509 nan 8.210 nan 0.000 0.452 218 Y N 2.626 122.967 120.300 0.068 0.000 2.781 218 Y HA 0.081 4.631 4.550 0.000 0.000 0.182 218 Y C 2.452 178.374 175.900 0.036 0.000 0.949 218 Y CA 0.266 58.396 58.100 0.050 0.000 1.525 218 Y CB -1.253 37.246 38.460 0.065 0.000 1.138 218 Y HN 0.507 nan 8.280 nan 0.000 0.454 219 S N 0.475 116.317 115.700 0.237 0.000 2.402 219 S HA -0.205 4.265 4.470 0.000 0.000 0.233 219 S C 1.955 176.605 174.600 0.083 0.000 1.030 219 S CA 1.717 59.995 58.200 0.130 0.000 1.003 219 S CB -1.184 62.084 63.200 0.113 0.000 0.813 219 S HN 0.499 nan 8.310 nan 0.000 0.477 220 S N 2.406 118.150 115.700 0.073 0.000 2.474 220 S HA 0.049 4.519 4.470 0.000 0.000 0.235 220 S C 1.652 176.271 174.600 0.032 0.000 0.997 220 S CA 0.694 58.920 58.200 0.042 0.000 0.949 220 S CB -0.968 62.251 63.200 0.031 0.000 0.766 220 S HN 0.930 nan 8.310 nan 0.000 0.517 221 I N -2.367 118.228 120.570 0.041 0.000 4.009 221 I HA 0.540 4.710 4.170 0.000 0.000 0.331 221 I C -0.365 175.769 176.117 0.027 0.000 1.462 221 I CA -0.619 60.695 61.300 0.023 0.000 1.117 221 I CB 0.128 38.133 38.000 0.008 0.000 1.091 221 I HN 0.050 nan 8.210 nan 0.000 0.410 222 I N 2.287 122.879 120.570 0.037 0.000 2.321 222 I HA 0.207 4.377 4.170 0.000 0.000 0.291 222 I C -0.398 175.730 176.117 0.020 0.000 0.998 222 I CA -0.412 60.906 61.300 0.029 0.000 1.227 222 I CB 1.351 39.372 38.000 0.035 0.000 1.368 222 I HN 0.101 nan 8.210 nan 0.000 0.466 223 D N 6.384 126.791 120.400 0.013 0.000 2.358 223 D HA 0.028 4.668 4.640 0.000 0.000 0.258 223 D C 1.075 177.380 176.300 0.008 0.000 1.223 223 D CA 0.116 54.121 54.000 0.009 0.000 0.886 223 D CB 0.880 41.684 40.800 0.006 0.000 1.120 223 D HN 0.379 nan 8.370 nan 0.000 0.482 224 K N 3.020 123.425 120.400 0.008 0.000 2.097 224 K HA -0.174 4.146 4.320 0.000 0.000 0.206 224 K C 1.871 178.473 176.600 0.002 0.000 1.049 224 K CA 1.159 57.450 56.287 0.006 0.000 0.933 224 K CB -0.095 32.409 32.500 0.008 0.000 0.717 224 K HN 0.538 nan 8.250 nan 0.000 0.442 225 A N 1.551 124.372 122.820 0.002 0.000 1.902 225 A HA -0.169 4.151 4.320 0.000 0.000 0.217 225 A C 2.233 179.816 177.584 -0.001 0.000 1.181 225 A CA 2.246 54.283 52.037 0.000 0.000 0.623 225 A CB -0.438 18.562 19.000 0.000 0.000 0.818 225 A HN 0.411 nan 8.150 nan 0.000 0.443 226 S N -2.716 112.984 115.700 0.000 0.000 2.470 226 S HA 0.380 4.850 4.470 0.000 0.000 0.222 226 S C 1.568 176.168 174.600 0.000 0.000 1.024 226 S CA 1.200 59.401 58.200 0.000 0.000 0.931 226 S CB -0.101 63.100 63.200 0.002 0.000 0.791 226 S HN 1.942 nan 8.310 nan 0.000 0.513 227 G N 1.474 110.274 108.800 -0.000 0.000 2.179 227 G HA2 -0.227 3.734 3.960 0.000 0.000 0.260 227 G HA3 -0.227 3.734 3.960 0.000 0.000 0.260 227 G C -0.244 174.657 174.900 0.002 0.000 0.977 227 G CA 0.108 45.207 45.100 -0.003 0.000 0.641 227 G HN 0.550 nan 8.290 nan 0.000 0.533 228 N N 0.798 119.503 118.700 0.008 0.000 2.498 228 N HA 0.493 5.233 4.740 0.000 0.000 0.287 228 N C 0.276 175.794 175.510 0.014 0.000 1.097 228 N CA 0.043 53.102 53.050 0.014 0.000 0.973 228 N CB 1.033 39.529 38.487 0.015 0.000 1.153 228 N HN 0.109 nan 8.380 nan 0.000 0.472 229 T N 2.091 116.656 114.554 0.018 0.000 2.888 229 T HA 0.103 4.454 4.350 0.000 0.000 0.301 229 T C 0.692 175.399 174.700 0.011 0.000 1.001 229 T CA -0.079 62.032 62.100 0.018 0.000 1.147 229 T CB 0.211 69.093 68.868 0.023 0.000 0.931 229 T HN 0.122 nan 8.240 nan 0.000 0.541 230 R N 4.718 125.221 120.500 0.005 0.000 2.351 230 R HA 0.097 4.437 4.340 0.000 0.000 0.318 230 R C -1.644 174.651 176.300 -0.009 0.000 1.055 230 R CA -1.525 54.574 56.100 -0.002 0.000 0.968 230 R CB 0.345 30.642 30.300 -0.005 0.000 0.974 230 R HN 0.445 nan 8.270 nan 0.000 0.439 231 P HA -0.182 nan 4.420 nan 0.000 0.218 231 P C 0.916 178.201 177.300 -0.025 0.000 1.148 231 P CA 1.158 64.250 63.100 -0.013 0.000 0.822 231 P CB 0.248 31.944 31.700 -0.007 0.000 0.784 232 A N -0.094 122.712 122.820 -0.022 0.000 1.972 232 A HA -0.211 4.109 4.320 0.000 0.000 0.219 232 A C 1.897 179.458 177.584 -0.039 0.000 1.169 232 A CA 1.987 54.007 52.037 -0.028 0.000 0.635 232 A CB -1.290 17.698 19.000 -0.021 0.000 0.810 232 A HN 0.092 nan 8.150 nan 0.000 0.446 233 D N -0.323 120.054 120.400 -0.039 0.000 2.144 233 D HA -0.077 4.563 4.640 0.000 0.000 0.200 233 D C 2.024 178.273 176.300 -0.085 0.000 0.978 233 D CA 1.259 55.226 54.000 -0.055 0.000 0.833 233 D CB -0.411 40.363 40.800 -0.043 0.000 0.961 233 D HN 0.219 nan 8.370 nan 0.000 0.470 234 V N 1.101 120.972 119.914 -0.072 0.000 2.343 234 V HA -0.233 3.887 4.120 0.000 0.000 0.247 234 V C 2.411 178.445 176.094 -0.100 0.000 1.051 234 V CA 1.534 63.779 62.300 -0.090 0.000 1.036 234 V CB -0.382 31.407 31.823 -0.058 0.000 0.654 234 V HN 0.156 nan 8.190 nan 0.000 0.451 235 R N -0.339 120.115 120.500 -0.076 0.000 2.081 235 R HA -0.184 4.156 4.340 0.000 0.000 0.235 235 R C 2.426 178.674 176.300 -0.086 0.000 1.131 235 R CA 1.600 57.656 56.100 -0.074 0.000 0.960 235 R CB -0.355 29.913 30.300 -0.053 0.000 0.856 235 R HN 0.611 nan 8.270 nan 0.000 0.436 236 Q N 0.518 120.267 119.800 -0.086 0.000 2.084 236 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 236 Q C 2.272 178.192 176.000 -0.134 0.000 0.978 236 Q CA 1.229 56.979 55.803 -0.087 0.000 0.844 236 Q CB -0.103 28.592 28.738 -0.072 0.000 0.898 236 Q HN 0.361 nan 8.270 nan 0.000 0.426 237 L N 0.185 121.279 121.223 -0.215 0.000 2.093 237 L HA -0.201 4.139 4.340 0.000 0.000 0.208 237 L C 2.366 179.075 176.870 -0.269 0.000 1.085 237 L CA 0.442 55.042 54.840 -0.399 0.000 0.755 237 L CB -0.373 41.370 42.059 -0.526 0.000 0.904 237 L HN 0.248 nan 8.230 nan 0.000 0.435 238 L N 0.229 121.341 121.223 -0.186 0.000 2.017 238 L HA -0.129 4.211 4.340 0.000 0.000 0.208 238 L C 1.557 178.323 176.870 -0.173 0.000 1.073 238 L CA 1.411 56.149 54.840 -0.170 0.000 0.745 238 L CB -0.359 41.618 42.059 -0.136 0.000 0.894 238 L HN 0.194 nan 8.230 nan 0.000 0.432 242 K N 1.480 121.738 120.400 -0.237 0.000 2.097 242 K HA 0.001 4.321 4.320 0.000 0.000 0.206 242 K C 2.093 178.695 176.600 0.003 0.000 1.049 242 K CA 1.038 57.211 56.287 -0.191 0.000 0.933 242 K CB -0.031 32.334 32.500 -0.224 0.000 0.717 242 K HN 0.266 nan 8.250 nan 0.000 0.442 243 Q N 0.339 120.138 119.800 -0.002 0.000 2.291 243 Q HA -0.051 4.289 4.340 0.000 0.000 0.205 243 Q C 1.849 177.871 176.000 0.035 0.000 0.970 243 Q CA 1.034 56.851 55.803 0.023 0.000 0.876 243 Q CB 0.169 28.919 28.738 0.020 0.000 0.935 243 Q HN 0.396 nan 8.270 nan 0.000 0.455 244 L N -0.875 120.374 121.223 0.043 0.000 2.609 244 L HA 0.146 4.486 4.340 0.000 0.000 0.230 244 L C 0.110 177.014 176.870 0.056 0.000 1.087 244 L CA -0.003 54.861 54.840 0.039 0.000 0.874 244 L CB 1.094 43.167 42.059 0.023 0.000 1.114 244 L HN -0.211 nan 8.230 nan 0.000 0.488 245 V N 1.031 121.007 119.914 0.104 0.000 2.326 245 V HA 0.409 4.529 4.120 0.000 0.000 0.281 245 V C 0.606 176.778 176.094 0.130 0.000 1.015 245 V CA -0.671 61.708 62.300 0.131 0.000 0.823 245 V CB 0.902 32.870 31.823 0.242 0.000 1.009 245 V HN 0.203 nan 8.190 nan 0.000 0.436 246 K N 0.000 120.432 120.400 0.053 0.000 2.780 246 K HA 0.000 4.320 4.320 0.000 0.000 0.191 246 K CA 0.000 56.304 56.287 0.028 0.000 0.838 246 K CB 0.000 32.505 32.500 0.009 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543