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 1k2v_1_N DATA FIRST_RESID 32 DATA SEQUENCE AIDPNRIVAL EWLPVELLLA LGIVPYGVAD TINYRLWVSE PPLPDSVIDV DATA SEQUENCE GLRTEPNLEL LTEMKPSFMV WSAGYGPSPE MLARIAPGRG FNFSDGKQPL DATA SEQUENCE AMARKSLTEM ADLLNLQSAA ETHLAQYEDF IRSMKPRFVK RGARPLLLTT DATA SEQUENCE LIDPRHMLVF GPNSLFQEIL DEYGIPNAWQ GETNFWGSTA VSIDRLAAYK DATA SEQUENCE DVDVLCFDHD NSKDMDALMA TPLWQAMPFV RAGRFQRVPA VWFYGATLSA DATA SEQUENCE MHFVRVLDNA IG 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.439 177.584 -0.241 0.000 1.274 32 A CA 0.000 51.597 52.037 -0.733 0.000 0.836 32 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 33 I N -0.180 120.305 120.570 -0.142 0.000 3.107 33 I HA -0.328 3.842 4.170 -0.000 0.000 0.193 33 I C 1.178 177.264 176.117 -0.052 0.000 0.855 33 I CA 1.915 63.169 61.300 -0.076 0.000 1.147 33 I CB -0.177 37.802 38.000 -0.034 0.000 0.875 33 I HN 0.580 nan 8.210 nan 0.000 0.338 34 D N 2.486 122.873 120.400 -0.022 0.000 2.368 34 D HA 0.004 4.644 4.640 -0.000 0.000 0.268 34 D C -1.446 174.841 176.300 -0.022 0.000 1.298 34 D CA -1.564 52.419 54.000 -0.028 0.000 0.938 34 D CB 0.839 41.618 40.800 -0.035 0.000 1.101 34 D HN 0.180 nan 8.370 nan 0.000 0.509 35 P HA -0.087 nan 4.420 nan 0.000 0.234 35 P C 0.118 177.409 177.300 -0.014 0.000 1.167 35 P CA 0.727 63.816 63.100 -0.019 0.000 0.763 35 P CB 0.322 32.005 31.700 -0.028 0.000 0.835 36 N N -0.584 118.089 118.700 -0.045 0.000 2.205 36 N HA 0.137 4.876 4.740 -0.000 0.000 0.201 36 N C 0.805 176.219 175.510 -0.159 0.000 1.128 36 N CA -0.130 52.876 53.050 -0.073 0.000 0.867 36 N CB 0.243 38.672 38.487 -0.098 0.000 0.996 36 N HN 0.001 nan 8.380 nan 0.000 0.503 37 R N 0.691 121.119 120.500 -0.119 0.000 2.748 37 R HA 0.274 4.614 4.340 -0.000 0.000 0.395 37 R C -0.804 175.637 176.300 0.237 0.000 1.128 37 R CA -0.268 55.726 56.100 -0.176 0.000 1.042 37 R CB 0.617 30.763 30.300 -0.256 0.000 1.392 37 R HN 0.055 nan 8.270 nan 0.000 0.582 38 I N 1.704 122.421 120.570 0.244 0.000 2.331 38 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 38 I C 0.323 176.596 176.117 0.260 0.000 0.998 38 I CA -0.708 60.754 61.300 0.269 0.000 1.267 38 I CB 1.529 39.653 38.000 0.206 0.000 1.386 38 I HN -0.182 nan 8.210 nan 0.000 0.476 39 V N 5.966 126.013 119.914 0.222 0.000 2.398 39 V HA 0.561 4.681 4.120 -0.000 0.000 0.286 39 V C 0.491 176.665 176.094 0.134 0.000 1.026 39 V CA -0.703 61.675 62.300 0.129 0.000 0.868 39 V CB 1.587 33.450 31.823 0.067 0.000 0.982 39 V HN 0.864 nan 8.190 nan 0.000 0.443 40 A N 5.439 128.323 122.820 0.106 0.000 2.253 40 A HA 0.666 4.986 4.320 -0.000 0.000 0.316 40 A C 0.449 178.115 177.584 0.136 0.000 1.327 40 A CA -0.411 51.703 52.037 0.129 0.000 0.917 40 A CB 0.401 19.457 19.000 0.093 0.000 1.162 40 A HN 0.897 nan 8.150 nan 0.000 0.535 41 L N 0.823 122.159 121.223 0.188 0.000 2.591 41 L HA 0.225 4.565 4.340 -0.000 0.000 0.228 41 L C 0.776 177.722 176.870 0.127 0.000 1.133 41 L CA 0.541 55.470 54.840 0.148 0.000 0.880 41 L CB 0.006 42.160 42.059 0.158 0.000 1.033 41 L HN 0.648 nan 8.230 nan 0.000 0.450 42 E N -1.350 118.943 120.200 0.154 0.000 2.413 42 E HA 0.083 4.433 4.350 -0.000 0.000 0.277 42 E C -0.605 176.089 176.600 0.156 0.000 0.958 42 E CA -0.557 55.868 56.400 0.043 0.000 0.779 42 E CB 1.375 31.166 29.700 0.153 0.000 1.278 42 E HN -0.066 nan 8.360 nan 0.000 0.456 43 W N 1.721 123.046 121.300 0.043 0.000 2.519 43 W HA -0.075 4.585 4.660 -0.001 0.000 0.266 43 W C 1.745 178.351 176.519 0.145 0.000 1.253 43 W CA 0.100 57.469 57.345 0.040 0.000 1.274 43 W CB -0.885 28.422 29.460 -0.256 0.000 1.114 43 W HN 0.476 nan 8.180 nan 0.000 0.596 44 L N 2.641 124.114 121.223 0.417 0.000 1.976 44 L HA -0.072 4.267 4.340 -0.000 0.000 0.209 44 L C -0.347 176.634 176.870 0.186 0.000 1.071 44 L CA 2.297 57.358 54.840 0.368 0.000 0.746 44 L CB -2.028 40.273 42.059 0.403 0.000 0.890 44 L HN -0.296 nan 8.230 nan 0.000 0.432 45 P HA -0.099 nan 4.420 nan 0.000 0.225 45 P C 1.978 179.259 177.300 -0.032 0.000 1.148 45 P CA 1.107 64.156 63.100 -0.085 0.000 0.779 45 P CB -0.017 31.637 31.700 -0.077 0.000 0.780 46 V N 1.184 121.146 119.914 0.080 0.000 2.295 46 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 46 V C 2.790 178.898 176.094 0.023 0.000 1.049 46 V CA 2.142 64.467 62.300 0.043 0.000 1.024 46 V CB -1.244 30.617 31.823 0.063 0.000 0.648 46 V HN 0.189 nan 8.190 nan 0.000 0.447 47 E N -0.026 120.231 120.200 0.094 0.000 2.110 47 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 47 E C 2.194 178.769 176.600 -0.041 0.000 0.988 47 E CA 1.318 57.759 56.400 0.068 0.000 0.804 47 E CB -0.120 29.667 29.700 0.146 0.000 0.745 47 E HN 0.588 nan 8.360 nan 0.000 0.458 48 L N 0.441 121.612 121.223 -0.086 0.000 2.056 48 L HA -0.184 4.155 4.340 -0.000 0.000 0.207 48 L C 2.591 179.358 176.870 -0.173 0.000 1.078 48 L CA 0.800 55.532 54.840 -0.180 0.000 0.749 48 L CB -0.407 41.460 42.059 -0.320 0.000 0.901 48 L HN 0.250 nan 8.230 nan 0.000 0.433 49 L N -0.475 120.667 121.223 -0.135 0.000 2.017 49 L HA -0.226 4.113 4.340 -0.000 0.000 0.208 49 L C 2.548 179.366 176.870 -0.086 0.000 1.073 49 L CA 1.231 56.014 54.840 -0.096 0.000 0.745 49 L CB -0.479 41.546 42.059 -0.056 0.000 0.894 49 L HN 0.263 nan 8.230 nan 0.000 0.432 50 L N -0.293 120.883 121.223 -0.078 0.000 2.083 50 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 50 L C 2.831 179.643 176.870 -0.098 0.000 1.083 50 L CA 1.101 55.901 54.840 -0.068 0.000 0.752 50 L CB -0.756 41.278 42.059 -0.042 0.000 0.899 50 L HN 0.248 nan 8.230 nan 0.000 0.433 51 A N -0.150 122.564 122.820 -0.177 0.000 2.070 51 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 51 A C 2.027 179.464 177.584 -0.243 0.000 1.159 51 A CA 1.167 52.997 52.037 -0.346 0.000 0.656 51 A CB -0.476 18.069 19.000 -0.759 0.000 0.800 51 A HN 0.434 nan 8.150 nan 0.000 0.453 52 L N -1.378 119.751 121.223 -0.156 0.000 2.628 52 L HA 0.256 4.596 4.340 -0.000 0.000 0.229 52 L C 1.543 178.384 176.870 -0.048 0.000 1.137 52 L CA 0.427 55.216 54.840 -0.086 0.000 0.909 52 L CB -0.105 41.907 42.059 -0.079 0.000 1.137 52 L HN 0.534 nan 8.230 nan 0.000 0.470 53 G N 0.486 109.259 108.800 -0.046 0.000 2.159 53 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.256 53 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.256 53 G C 0.244 175.128 174.900 -0.027 0.000 0.977 53 G CA -0.334 44.749 45.100 -0.027 0.000 0.652 53 G HN 0.168 nan 8.290 nan 0.000 0.531 54 I N 1.183 121.733 120.570 -0.034 0.000 2.395 54 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 54 I C 0.792 176.897 176.117 -0.021 0.000 1.023 54 I CA -0.748 60.538 61.300 -0.024 0.000 1.350 54 I CB 1.448 39.436 38.000 -0.021 0.000 1.409 54 I HN -0.125 nan 8.210 nan 0.000 0.507 55 V N 9.150 129.058 119.914 -0.010 0.000 2.348 55 V HA 0.226 4.346 4.120 -0.000 0.000 0.270 55 V C -2.042 174.064 176.094 0.019 0.000 1.037 55 V CA -1.590 60.705 62.300 -0.007 0.000 0.872 55 V CB 1.095 32.916 31.823 -0.003 0.000 1.002 55 V HN 0.607 nan 8.190 nan 0.000 0.464 56 P HA -0.005 nan 4.420 nan 0.000 0.267 56 P C 0.173 177.541 177.300 0.113 0.000 1.209 56 P CA 0.022 63.153 63.100 0.051 0.000 0.763 56 P CB 0.350 32.047 31.700 -0.004 0.000 0.816 57 Y N 4.419 124.721 120.300 0.005 0.000 2.224 57 Y HA 0.059 4.609 4.550 -0.000 0.000 0.289 57 Y C 0.851 176.754 175.900 0.005 0.000 1.146 57 Y CA 1.662 59.767 58.100 0.009 0.000 1.182 57 Y CB -0.385 38.091 38.460 0.027 0.000 0.983 57 Y HN 0.376 nan 8.280 nan 0.000 0.524 58 G N -0.541 108.246 108.800 -0.023 0.000 2.706 58 G HA2 0.563 4.523 3.960 -0.000 0.000 0.297 58 G HA3 0.563 4.523 3.960 -0.000 0.000 0.297 58 G C -2.220 172.652 174.900 -0.046 0.000 1.403 58 G CA -0.448 44.572 45.100 -0.133 0.000 0.954 58 G HN -0.009 nan 8.290 nan 0.000 0.500 59 V N 0.633 120.519 119.914 -0.046 0.000 2.686 59 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 59 V C 0.403 176.519 176.094 0.037 0.000 1.065 59 V CA -0.803 61.492 62.300 -0.007 0.000 0.894 59 V CB 1.728 33.502 31.823 -0.082 0.000 1.004 59 V HN 1.289 nan 8.190 nan 0.000 0.424 60 A N 3.106 125.980 122.820 0.090 0.000 2.454 60 A HA 0.524 4.844 4.320 -0.000 0.000 0.260 60 A C 0.514 178.232 177.584 0.224 0.000 1.106 60 A CA 0.358 52.451 52.037 0.093 0.000 0.780 60 A CB -0.236 18.788 19.000 0.039 0.000 1.044 60 A HN 1.207 nan 8.150 nan 0.000 0.498 61 D N 2.192 122.698 120.400 0.176 0.000 2.956 61 D HA -0.151 4.489 4.640 -0.000 0.000 0.240 61 D C 1.267 177.764 176.300 0.329 0.000 1.141 61 D CA 1.391 55.549 54.000 0.263 0.000 0.820 61 D CB -1.139 39.851 40.800 0.317 0.000 0.988 61 D HN 0.888 nan 8.370 nan 0.000 0.417 62 T N -1.586 113.059 114.554 0.152 0.000 2.833 62 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 62 T C 2.373 177.121 174.700 0.081 0.000 1.054 62 T CA 1.190 63.327 62.100 0.061 0.000 1.135 62 T CB -0.161 68.701 68.868 -0.010 0.000 0.869 62 T HN 0.500 nan 8.240 nan 0.000 0.466 63 I N 2.176 122.805 120.570 0.099 0.000 2.099 63 I HA -0.201 3.969 4.170 -0.000 0.000 0.239 63 I C 2.683 178.861 176.117 0.101 0.000 1.066 63 I CA 1.489 62.841 61.300 0.088 0.000 1.324 63 I CB -0.500 37.557 38.000 0.095 0.000 1.037 63 I HN 0.235 nan 8.210 nan 0.000 0.401 64 N N 0.017 118.835 118.700 0.197 0.000 2.309 64 N HA -0.214 4.526 4.740 -0.000 0.000 0.182 64 N C 1.772 177.183 175.510 -0.165 0.000 1.018 64 N CA 1.033 54.241 53.050 0.263 0.000 0.876 64 N CB -0.395 38.410 38.487 0.530 0.000 0.972 64 N HN 0.428 nan 8.380 nan 0.000 0.434 65 Y N 2.219 122.165 120.300 -0.591 0.000 2.207 65 Y HA -0.144 4.406 4.550 -0.000 0.000 0.287 65 Y C 2.242 177.725 175.900 -0.695 0.000 1.156 65 Y CA 1.572 58.879 58.100 -1.321 0.000 1.182 65 Y CB 0.033 37.901 38.460 -0.988 0.000 0.979 65 Y HN -0.057 nan 8.280 nan 0.000 0.521 66 R N -0.250 120.116 120.500 -0.223 0.000 2.115 66 R HA -0.074 4.266 4.340 -0.000 0.000 0.226 66 R C 2.089 178.266 176.300 -0.204 0.000 1.100 66 R CA 1.529 57.532 56.100 -0.162 0.000 0.980 66 R CB -0.272 30.007 30.300 -0.034 0.000 0.875 66 R HN 0.408 nan 8.270 nan 0.000 0.445 67 L N -1.803 119.323 121.223 -0.163 0.000 2.209 67 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 67 L C 1.570 178.259 176.870 -0.302 0.000 1.094 67 L CA 0.958 55.688 54.840 -0.183 0.000 0.790 67 L CB -0.217 41.772 42.059 -0.116 0.000 0.932 67 L HN 0.226 nan 8.230 nan 0.000 0.447 68 W N -1.637 119.442 121.300 -0.368 0.000 2.735 68 W HA 0.149 4.808 4.660 -0.001 0.000 0.264 68 W C 2.103 178.321 176.519 -0.503 0.000 1.233 68 W CA 0.035 57.169 57.345 -0.352 0.000 1.408 68 W CB -0.179 29.085 29.460 -0.327 0.000 1.038 68 W HN -0.271 nan 8.180 nan 0.000 0.603 69 V N -0.648 118.852 119.914 -0.690 0.000 2.521 69 V HA -0.089 4.030 4.120 -0.000 0.000 0.239 69 V C 1.998 177.800 176.094 -0.487 0.000 1.053 69 V CA 1.499 63.345 62.300 -0.757 0.000 1.073 69 V CB -0.468 30.367 31.823 -1.647 0.000 0.746 69 V HN 0.240 nan 8.190 nan 0.000 0.476 70 S N -0.127 115.221 115.700 -0.588 0.000 4.148 70 S HA -0.517 3.953 4.470 -0.000 0.000 0.515 70 S C 1.777 176.264 174.600 -0.188 0.000 1.828 70 S CA 2.590 60.625 58.200 -0.276 0.000 4.202 70 S CB -1.550 61.580 63.200 -0.118 0.000 0.562 70 S HN 0.646 nan 8.310 nan 0.000 0.454 71 E N 3.163 123.240 120.200 -0.204 0.000 2.110 71 E HA -0.107 4.243 4.350 -0.000 0.000 0.225 71 E C -1.636 174.869 176.600 -0.158 0.000 1.063 71 E CA 2.231 58.435 56.400 -0.327 0.000 0.906 71 E CB -1.130 28.098 29.700 -0.786 0.000 0.795 71 E HN 0.650 nan 8.360 nan 0.000 0.479 72 P HA 0.127 nan 4.420 nan 0.000 0.271 72 P C -2.518 174.847 177.300 0.109 0.000 1.380 72 P CA -0.874 62.241 63.100 0.024 0.000 0.992 72 P CB 0.714 32.466 31.700 0.087 0.000 1.230 73 P HA 0.062 nan 4.420 nan 0.000 0.271 73 P C -0.636 176.670 177.300 0.010 0.000 1.218 73 P CA 0.188 63.322 63.100 0.055 0.000 0.780 73 P CB 1.150 32.852 31.700 0.002 0.000 0.901 74 L N 4.354 125.557 121.223 -0.033 0.000 2.282 74 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 74 L C -1.505 175.319 176.870 -0.076 0.000 1.033 74 L CA -2.210 52.548 54.840 -0.136 0.000 0.807 74 L CB 1.253 43.133 42.059 -0.298 0.000 1.209 74 L HN 0.321 nan 8.230 nan 0.000 0.423 75 P HA 0.036 nan 4.420 nan 0.000 0.269 75 P C -0.329 176.950 177.300 -0.035 0.000 1.215 75 P CA -0.344 62.733 63.100 -0.037 0.000 0.780 75 P CB 1.069 32.752 31.700 -0.028 0.000 0.898 76 D N 0.296 120.683 120.400 -0.022 0.000 2.182 76 D HA -0.140 4.499 4.640 -0.000 0.000 0.201 76 D C 1.947 178.240 176.300 -0.011 0.000 0.986 76 D CA 1.755 55.746 54.000 -0.016 0.000 0.847 76 D CB -0.457 40.337 40.800 -0.009 0.000 0.942 76 D HN 0.479 nan 8.370 nan 0.000 0.467 77 S N -0.072 115.625 115.700 -0.005 0.000 2.442 77 S HA -0.093 4.377 4.470 -0.000 0.000 0.236 77 S C 1.167 175.775 174.600 0.014 0.000 1.007 77 S CA 0.085 58.291 58.200 0.010 0.000 0.965 77 S CB -0.525 62.687 63.200 0.019 0.000 0.773 77 S HN -0.008 nan 8.310 nan 0.000 0.504 78 V N 2.880 122.789 119.914 -0.008 0.000 2.617 78 V HA 0.108 4.228 4.120 -0.000 0.000 0.304 78 V C 0.492 176.566 176.094 -0.034 0.000 1.040 78 V CA 0.133 62.420 62.300 -0.020 0.000 1.149 78 V CB -0.229 31.556 31.823 -0.064 0.000 0.914 78 V HN 0.445 nan 8.190 nan 0.000 0.487 79 I N 4.419 124.956 120.570 -0.054 0.000 2.441 79 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 79 I C 0.567 176.636 176.117 -0.080 0.000 1.049 79 I CA -0.016 61.234 61.300 -0.083 0.000 1.381 79 I CB 0.779 38.679 38.000 -0.166 0.000 1.409 79 I HN 0.621 nan 8.210 nan 0.000 0.523 80 D N 6.628 126.997 120.400 -0.051 0.000 2.316 80 D HA 0.086 4.726 4.640 -0.000 0.000 0.245 80 D C 0.598 176.876 176.300 -0.038 0.000 1.171 80 D CA -0.240 53.743 54.000 -0.029 0.000 0.856 80 D CB 1.618 42.415 40.800 -0.005 0.000 1.090 80 D HN 0.370 nan 8.370 nan 0.000 0.476 81 V N 1.794 121.685 119.914 -0.037 0.000 3.421 81 V HA 0.499 4.619 4.120 -0.000 0.000 0.316 81 V C 0.893 176.970 176.094 -0.028 0.000 1.347 81 V CA 0.424 62.697 62.300 -0.046 0.000 1.183 81 V CB -0.687 31.099 31.823 -0.061 0.000 1.092 81 V HN 0.768 nan 8.190 nan 0.000 0.433 82 G N 0.232 109.027 108.800 -0.009 0.000 2.631 82 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.504 82 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.504 82 G C -0.659 174.242 174.900 0.002 0.000 1.306 82 G CA -0.531 44.565 45.100 -0.006 0.000 0.897 82 G HN 0.494 nan 8.290 nan 0.000 0.520 83 L N 0.353 121.569 121.223 -0.012 0.000 2.485 83 L HA 0.189 4.529 4.340 -0.000 0.000 0.275 83 L C 2.240 179.070 176.870 -0.066 0.000 1.207 83 L CA -0.110 54.712 54.840 -0.029 0.000 0.855 83 L CB 0.384 42.418 42.059 -0.043 0.000 1.114 83 L HN 0.756 nan 8.230 nan 0.000 0.485 84 R N 0.452 120.892 120.500 -0.100 0.000 2.127 84 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 84 R C 2.028 178.249 176.300 -0.130 0.000 1.134 84 R CA 1.828 57.871 56.100 -0.095 0.000 0.975 84 R CB -0.519 29.709 30.300 -0.120 0.000 0.865 84 R HN 0.875 nan 8.270 nan 0.000 0.447 85 T N -3.258 111.185 114.554 -0.185 0.000 3.081 85 T HA 0.108 4.457 4.350 -0.000 0.000 0.255 85 T C 0.794 175.381 174.700 -0.188 0.000 1.113 85 T CA 0.999 62.941 62.100 -0.263 0.000 1.082 85 T CB 0.326 69.023 68.868 -0.286 0.000 0.939 85 T HN 0.329 nan 8.240 nan 0.000 0.506 86 E N 1.798 121.917 120.200 -0.135 0.000 3.544 86 E HA 0.457 4.807 4.350 -0.000 0.000 0.264 86 E C -3.112 173.437 176.600 -0.085 0.000 1.225 86 E CA -1.872 54.463 56.400 -0.109 0.000 1.045 86 E CB 0.159 29.805 29.700 -0.090 0.000 1.338 86 E HN 0.482 nan 8.360 nan 0.000 0.395 87 P HA 0.108 nan 4.420 nan 0.000 0.272 87 P C -0.298 176.963 177.300 -0.065 0.000 1.223 87 P CA -0.489 62.569 63.100 -0.069 0.000 0.784 87 P CB 0.812 32.467 31.700 -0.074 0.000 0.923 88 N N 2.579 121.247 118.700 -0.052 0.000 2.410 88 N HA 0.006 4.746 4.740 -0.000 0.000 0.281 88 N C 1.318 176.796 175.510 -0.052 0.000 1.241 88 N CA 0.119 53.140 53.050 -0.048 0.000 0.998 88 N CB -0.447 38.015 38.487 -0.041 0.000 1.376 88 N HN 0.353 nan 8.380 nan 0.000 0.490 89 L N 1.359 122.549 121.223 -0.056 0.000 2.127 89 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 89 L C 2.122 178.967 176.870 -0.043 0.000 1.089 89 L CA 1.095 55.901 54.840 -0.056 0.000 0.757 89 L CB -0.237 41.785 42.059 -0.062 0.000 0.899 89 L HN 0.448 nan 8.230 nan 0.000 0.434 90 E N 0.996 121.174 120.200 -0.037 0.000 2.047 90 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 90 E C 2.199 178.783 176.600 -0.026 0.000 0.987 90 E CA 1.210 57.594 56.400 -0.028 0.000 0.799 90 E CB -0.325 29.361 29.700 -0.024 0.000 0.752 90 E HN 0.346 nan 8.360 nan 0.000 0.449 91 L N 0.153 121.356 121.223 -0.034 0.000 1.989 91 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 91 L C 2.445 179.287 176.870 -0.047 0.000 1.071 91 L CA 1.534 56.350 54.840 -0.041 0.000 0.749 91 L CB -0.363 41.665 42.059 -0.053 0.000 0.890 91 L HN 0.299 nan 8.230 nan 0.000 0.431 92 L N -0.854 120.340 121.223 -0.049 0.000 2.013 92 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 92 L C 2.513 179.376 176.870 -0.012 0.000 1.073 92 L CA 1.999 56.813 54.840 -0.042 0.000 0.753 92 L CB -1.005 41.029 42.059 -0.041 0.000 0.890 92 L HN 0.311 nan 8.230 nan 0.000 0.432 93 T N -0.715 113.832 114.554 -0.011 0.000 2.708 93 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 93 T C 1.730 176.440 174.700 0.016 0.000 1.037 93 T CA 1.537 63.638 62.100 0.003 0.000 1.146 93 T CB -0.205 68.660 68.868 -0.005 0.000 0.865 93 T HN 0.427 nan 8.240 nan 0.000 0.435 94 E N 0.826 121.032 120.200 0.009 0.000 2.077 94 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 94 E C 2.213 178.840 176.600 0.045 0.000 0.989 94 E CA 0.993 57.406 56.400 0.020 0.000 0.800 94 E CB -0.278 29.428 29.700 0.009 0.000 0.746 94 E HN 0.478 nan 8.360 nan 0.000 0.452 95 M N 0.436 120.058 119.600 0.037 0.000 2.279 95 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 95 M C 0.076 176.496 176.300 0.199 0.000 1.062 95 M CA 0.994 56.350 55.300 0.093 0.000 1.099 95 M CB -0.219 32.341 32.600 -0.067 0.000 1.394 95 M HN -0.112 nan 8.290 nan 0.000 0.426 96 K N -0.468 120.010 120.400 0.130 0.000 3.974 96 K HA -0.141 4.179 4.320 -0.000 0.000 0.280 96 K C -2.553 174.171 176.600 0.206 0.000 0.949 96 K CA -0.299 56.068 56.287 0.133 0.000 0.817 96 K CB -1.737 30.826 32.500 0.105 0.000 1.535 96 K HN 0.222 nan 8.250 nan 0.000 0.444 97 P HA -0.027 nan 4.420 nan 0.000 0.271 97 P C 0.860 178.289 177.300 0.214 0.000 1.218 97 P CA -0.110 63.163 63.100 0.289 0.000 0.780 97 P CB 1.145 32.974 31.700 0.214 0.000 0.901 98 S N 2.242 118.070 115.700 0.214 0.000 2.406 98 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 98 S C 0.233 175.028 174.600 0.325 0.000 1.020 98 S CA 0.707 59.023 58.200 0.192 0.000 0.965 98 S CB -0.446 62.830 63.200 0.127 0.000 0.798 98 S HN 0.438 nan 8.310 nan 0.000 0.488 99 F N 0.163 120.184 119.950 0.117 0.000 2.688 99 F HA 0.625 5.152 4.527 -0.000 0.000 0.308 99 F C -1.618 174.279 175.800 0.162 0.000 1.117 99 F CA -1.161 56.913 58.000 0.123 0.000 0.976 99 F CB 1.718 40.772 39.000 0.091 0.000 1.291 99 F HN -0.031 nan 8.300 nan 0.000 0.439 100 M N 5.625 125.087 119.600 -0.230 0.000 2.464 100 M HA 0.720 5.200 4.480 -0.000 0.000 0.308 100 M C -1.307 174.950 176.300 -0.072 0.000 1.127 100 M CA -1.217 54.095 55.300 0.020 0.000 0.913 100 M CB 2.174 34.877 32.600 0.171 0.000 1.689 100 M HN 0.391 nan 8.290 nan 0.000 0.445 101 V N -0.109 119.894 119.914 0.147 0.000 2.735 101 V HA 0.924 5.043 4.120 -0.000 0.000 0.310 101 V C -1.503 174.773 176.094 0.304 0.000 1.061 101 V CA -0.425 61.932 62.300 0.096 0.000 0.913 101 V CB 1.394 33.332 31.823 0.192 0.000 1.005 101 V HN 1.109 nan 8.190 nan 0.000 0.428 102 W N 1.491 122.930 121.300 0.232 0.000 3.018 102 W HA 0.872 5.532 4.660 0.000 0.000 0.382 102 W C -0.949 175.748 176.519 0.297 0.000 1.161 102 W CA -0.974 56.492 57.345 0.203 0.000 1.144 102 W CB 0.805 30.339 29.460 0.123 0.000 1.499 102 W HN 0.487 nan 8.180 nan 0.000 0.596 103 S N 1.252 117.314 115.700 0.602 0.000 2.462 103 S HA 0.647 5.117 4.470 -0.000 0.000 0.294 103 S C 0.015 174.972 174.600 0.595 0.000 1.144 103 S CA -0.507 58.009 58.200 0.526 0.000 1.088 103 S CB 1.057 64.553 63.200 0.493 0.000 1.009 103 S HN 0.770 nan 8.310 nan 0.000 0.484 104 A N 2.093 125.166 122.820 0.421 0.000 2.540 104 A HA 0.481 4.801 4.320 -0.000 0.000 0.239 104 A C 1.502 179.274 177.584 0.313 0.000 1.061 104 A CA 0.390 52.621 52.037 0.323 0.000 0.758 104 A CB -0.929 18.164 19.000 0.155 0.000 0.991 104 A HN 1.882 nan 8.150 nan 0.000 0.502 105 G N 0.086 109.026 108.800 0.233 0.000 2.166 105 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 105 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 105 G C -0.112 174.961 174.900 0.289 0.000 0.986 105 G CA 1.111 46.312 45.100 0.169 0.000 0.683 105 G HN 1.785 nan 8.290 nan 0.000 0.527 106 Y N -0.058 120.357 120.300 0.191 0.000 2.477 106 Y HA 0.535 5.085 4.550 -0.000 0.000 0.347 106 Y C 0.841 176.744 175.900 0.005 0.000 0.981 106 Y CA 0.665 58.822 58.100 0.096 0.000 1.033 106 Y CB 1.637 40.171 38.460 0.123 0.000 1.245 106 Y HN 1.463 nan 8.280 nan 0.000 0.455 107 G N 4.280 112.594 108.800 -0.810 0.000 2.598 107 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.244 107 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.244 107 G C -2.570 172.128 174.900 -0.337 0.000 1.302 107 G CA -0.685 44.093 45.100 -0.537 0.000 0.903 107 G HN 0.673 nan 8.290 nan 0.000 0.575 108 P HA 0.397 nan 4.420 nan 0.000 0.270 108 P C 0.313 177.415 177.300 -0.329 0.000 1.227 108 P CA 0.524 63.445 63.100 -0.298 0.000 0.788 108 P CB 0.550 32.066 31.700 -0.306 0.000 0.926 109 S N 2.609 118.150 115.700 -0.266 0.000 2.525 109 S HA 0.087 4.557 4.470 -0.000 0.000 0.285 109 S C -1.170 173.235 174.600 -0.325 0.000 1.283 109 S CA -0.896 57.166 58.200 -0.229 0.000 1.072 109 S CB -0.209 62.895 63.200 -0.160 0.000 0.867 109 S HN 0.283 nan 8.310 nan 0.000 0.492 110 P HA -0.051 nan 4.420 nan 0.000 0.220 110 P C 1.385 178.589 177.300 -0.160 0.000 1.148 110 P CA 1.788 64.703 63.100 -0.308 0.000 0.803 110 P CB -0.170 31.596 31.700 0.110 0.000 0.782 111 E N 0.978 121.117 120.200 -0.102 0.000 2.051 111 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 111 E C 1.972 178.516 176.600 -0.094 0.000 0.991 111 E CA 1.615 57.977 56.400 -0.063 0.000 0.799 111 E CB -1.312 28.358 29.700 -0.049 0.000 0.748 111 E HN 0.097 nan 8.360 nan 0.000 0.449 112 M N 0.305 119.824 119.600 -0.136 0.000 2.086 112 M HA -0.034 4.446 4.480 -0.000 0.000 0.261 112 M C 2.486 178.687 176.300 -0.165 0.000 1.067 112 M CA 1.551 56.770 55.300 -0.136 0.000 1.116 112 M CB -0.705 31.806 32.600 -0.148 0.000 1.348 112 M HN 0.392 nan 8.290 nan 0.000 0.407 113 L N 0.594 121.650 121.223 -0.278 0.000 1.990 113 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 113 L C 2.667 179.435 176.870 -0.169 0.000 1.072 113 L CA 1.542 56.180 54.840 -0.336 0.000 0.755 113 L CB -1.209 40.376 42.059 -0.790 0.000 0.889 113 L HN 0.398 nan 8.230 nan 0.000 0.432 114 A N 0.217 122.977 122.820 -0.100 0.000 2.131 114 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 114 A C 2.605 180.193 177.584 0.006 0.000 1.158 114 A CA 2.012 54.065 52.037 0.027 0.000 0.665 114 A CB -0.787 18.257 19.000 0.073 0.000 0.795 114 A HN 0.467 nan 8.150 nan 0.000 0.460 115 R N -0.012 120.471 120.500 -0.028 0.000 2.153 115 R HA 0.229 4.568 4.340 -0.000 0.000 0.218 115 R C 1.879 178.171 176.300 -0.013 0.000 1.072 115 R CA 1.271 57.360 56.100 -0.019 0.000 0.990 115 R CB -1.068 29.212 30.300 -0.034 0.000 0.889 115 R HN 0.660 nan 8.270 nan 0.000 0.452 116 I N -0.368 120.187 120.570 -0.025 0.000 2.162 116 I HA 0.201 4.371 4.170 -0.000 0.000 0.238 116 I C 1.319 177.446 176.117 0.018 0.000 1.076 116 I CA 1.223 62.516 61.300 -0.012 0.000 1.353 116 I CB -0.078 37.903 38.000 -0.031 0.000 1.063 116 I HN 0.524 nan 8.210 nan 0.000 0.408 117 A N -0.545 122.292 122.820 0.029 0.000 2.599 117 A HA 0.636 4.956 4.320 -0.000 0.000 0.290 117 A C -2.701 174.917 177.584 0.057 0.000 1.101 117 A CA -1.072 51.000 52.037 0.059 0.000 0.674 117 A CB 0.462 19.509 19.000 0.080 0.000 1.277 117 A HN -0.159 nan 8.150 nan 0.000 0.419 118 P HA 0.455 nan 4.420 nan 0.000 0.269 118 P C 0.278 177.408 177.300 -0.282 0.000 1.209 118 P CA 0.614 63.764 63.100 0.082 0.000 0.776 118 P CB 0.941 32.831 31.700 0.316 0.000 0.876 119 G N 0.640 109.173 108.800 -0.445 0.000 2.645 119 G HA2 0.695 4.654 3.960 -0.000 0.000 0.292 119 G HA3 0.695 4.654 3.960 -0.000 0.000 0.292 119 G C -1.782 172.610 174.900 -0.847 0.000 1.415 119 G CA -0.635 43.910 45.100 -0.925 0.000 0.785 119 G HN 0.523 nan 8.290 nan 0.000 0.483 120 R N -0.916 118.864 120.500 -1.201 0.000 2.536 120 R HA 0.607 4.947 4.340 -0.000 0.000 0.269 120 R C -0.237 175.150 176.300 -1.522 0.000 1.113 120 R CA 0.093 55.639 56.100 -0.922 0.000 0.948 120 R CB 1.370 31.499 30.300 -0.285 0.000 1.237 120 R HN 1.144 nan 8.270 nan 0.000 0.441 121 G N 2.756 110.751 108.800 -1.342 0.000 2.389 121 G HA2 0.587 4.547 3.960 -0.000 0.000 0.317 121 G HA3 0.587 4.547 3.960 -0.000 0.000 0.317 121 G C -1.294 173.251 174.900 -0.592 0.000 1.137 121 G CA -0.298 44.121 45.100 -1.136 0.000 0.870 121 G HN 0.313 nan 8.290 nan 0.000 0.496 122 F N 0.383 120.228 119.950 -0.174 0.000 2.508 122 F HA 0.366 4.893 4.527 -0.001 0.000 0.325 122 F C 0.450 176.301 175.800 0.085 0.000 1.090 122 F CA -1.077 56.908 58.000 -0.025 0.000 0.945 122 F CB 2.033 41.037 39.000 0.007 0.000 1.156 122 F HN 0.245 nan 8.300 nan 0.000 0.463 123 N N 2.582 121.408 118.700 0.210 0.000 2.514 123 N HA 0.050 4.790 4.740 -0.000 0.000 0.277 123 N C 0.615 176.265 175.510 0.232 0.000 1.126 123 N CA -0.178 52.989 53.050 0.195 0.000 0.978 123 N CB 1.066 39.614 38.487 0.102 0.000 1.106 123 N HN 0.644 nan 8.380 nan 0.000 0.461 124 F N 1.506 121.513 119.950 0.095 0.000 2.234 124 F HA 0.102 4.630 4.527 0.000 0.000 0.296 124 F C 0.938 176.669 175.800 -0.116 0.000 1.089 124 F CA 0.513 58.527 58.000 0.024 0.000 1.343 124 F CB 0.322 39.293 39.000 -0.049 0.000 1.040 124 F HN 0.421 nan 8.300 nan 0.000 0.498 125 S N -0.999 114.478 115.700 -0.372 0.000 2.661 125 S HA 0.248 4.718 4.470 -0.000 0.000 0.268 125 S C -0.749 173.725 174.600 -0.211 0.000 1.162 125 S CA -0.106 57.750 58.200 -0.574 0.000 0.817 125 S CB 0.721 63.306 63.200 -1.026 0.000 1.141 125 S HN 0.334 nan 8.310 nan 0.000 0.477 126 D N -0.117 120.154 120.400 -0.216 0.000 2.395 126 D HA 0.292 4.932 4.640 -0.000 0.000 0.213 126 D C 1.190 177.473 176.300 -0.029 0.000 1.110 126 D CA 0.771 54.751 54.000 -0.034 0.000 0.835 126 D CB 0.056 40.822 40.800 -0.056 0.000 0.965 126 D HN 1.281 nan 8.370 nan 0.000 0.505 127 G N 1.078 109.697 108.800 -0.301 0.000 2.194 127 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.236 127 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.236 127 G C 0.836 175.607 174.900 -0.216 0.000 0.987 127 G CA 0.536 45.459 45.100 -0.295 0.000 0.635 127 G HN 0.530 nan 8.290 nan 0.000 0.520 128 K N -0.773 119.505 120.400 -0.204 0.000 2.606 128 K HA 0.289 4.608 4.320 -0.000 0.000 0.199 128 K C 0.513 177.016 176.600 -0.162 0.000 1.403 128 K CA 0.177 56.383 56.287 -0.136 0.000 1.011 128 K CB 0.572 33.025 32.500 -0.080 0.000 1.623 128 K HN 0.261 nan 8.250 nan 0.000 0.512 129 Q N 1.212 120.893 119.800 -0.198 0.000 2.607 129 Q HA 0.229 4.569 4.340 -0.000 0.000 0.247 129 Q C -2.394 173.417 176.000 -0.315 0.000 1.033 129 Q CA -1.955 53.726 55.803 -0.204 0.000 0.769 129 Q CB 2.025 30.683 28.738 -0.134 0.000 1.169 129 Q HN 0.108 nan 8.270 nan 0.000 0.508 130 P HA -0.208 nan 4.420 nan 0.000 0.215 130 P C 1.010 178.017 177.300 -0.488 0.000 1.153 130 P CA 1.150 63.792 63.100 -0.764 0.000 0.853 130 P CB 0.353 31.438 31.700 -1.025 0.000 0.788 131 L N -1.299 119.740 121.223 -0.307 0.000 2.083 131 L HA -0.175 4.164 4.340 -0.000 0.000 0.209 131 L C 2.402 179.174 176.870 -0.163 0.000 1.083 131 L CA 1.464 56.184 54.840 -0.200 0.000 0.752 131 L CB -1.012 40.987 42.059 -0.101 0.000 0.899 131 L HN -0.024 nan 8.230 nan 0.000 0.433 132 A N -0.420 122.313 122.820 -0.145 0.000 1.877 132 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 132 A C 2.211 179.729 177.584 -0.109 0.000 1.186 132 A CA 2.002 53.979 52.037 -0.100 0.000 0.620 132 A CB -0.472 18.474 19.000 -0.089 0.000 0.822 132 A HN 0.354 nan 8.150 nan 0.000 0.443 133 M N 0.282 119.787 119.600 -0.160 0.000 2.117 133 M HA -0.006 4.474 4.480 -0.000 0.000 0.262 133 M C 2.137 178.380 176.300 -0.095 0.000 1.065 133 M CA 1.582 56.803 55.300 -0.132 0.000 1.114 133 M CB -0.730 31.751 32.600 -0.198 0.000 1.361 133 M HN 0.385 nan 8.290 nan 0.000 0.408 134 A N 0.268 123.003 122.820 -0.142 0.000 1.892 134 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 134 A C 2.273 179.817 177.584 -0.067 0.000 1.188 134 A CA 2.157 54.137 52.037 -0.095 0.000 0.631 134 A CB -0.724 18.193 19.000 -0.138 0.000 0.822 134 A HN 0.615 nan 8.150 nan 0.000 0.447 135 R N -0.630 119.820 120.500 -0.084 0.000 2.081 135 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 135 R C 2.636 178.934 176.300 -0.004 0.000 1.131 135 R CA 1.953 58.026 56.100 -0.044 0.000 0.960 135 R CB -0.442 29.837 30.300 -0.035 0.000 0.856 135 R HN 0.576 nan 8.270 nan 0.000 0.436 136 K N 0.713 121.111 120.400 -0.003 0.000 2.025 136 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 136 K C 2.099 178.739 176.600 0.067 0.000 1.049 136 K CA 1.815 58.115 56.287 0.022 0.000 0.933 136 K CB -0.926 31.579 32.500 0.008 0.000 0.714 136 K HN 0.139 nan 8.250 nan 0.000 0.438 137 S N 0.571 116.326 115.700 0.092 0.000 2.359 137 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 137 S C 2.036 176.718 174.600 0.137 0.000 1.035 137 S CA 1.370 59.697 58.200 0.213 0.000 1.018 137 S CB -0.329 62.998 63.200 0.211 0.000 0.876 137 S HN 0.451 nan 8.310 nan 0.000 0.448 138 L N 1.657 122.899 121.223 0.032 0.000 2.012 138 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 138 L C 2.334 179.221 176.870 0.029 0.000 1.073 138 L CA 1.892 56.724 54.840 -0.013 0.000 0.748 138 L CB -1.296 40.752 42.059 -0.019 0.000 0.891 138 L HN 0.226 nan 8.230 nan 0.000 0.431 139 T N -0.739 113.843 114.554 0.048 0.000 2.684 139 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 139 T C 1.730 176.469 174.700 0.066 0.000 1.036 139 T CA 1.725 63.854 62.100 0.048 0.000 1.148 139 T CB -0.271 68.621 68.868 0.041 0.000 0.863 139 T HN 0.519 nan 8.240 nan 0.000 0.436 140 E N 0.311 120.576 120.200 0.108 0.000 2.038 140 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 140 E C 2.230 178.948 176.600 0.196 0.000 1.000 140 E CA 1.327 57.812 56.400 0.141 0.000 0.803 140 E CB -0.190 29.619 29.700 0.182 0.000 0.750 140 E HN 0.310 nan 8.360 nan 0.000 0.448 141 M N 0.949 120.713 119.600 0.272 0.000 2.108 141 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 141 M C 2.059 178.394 176.300 0.057 0.000 1.066 141 M CA 2.065 57.473 55.300 0.179 0.000 1.107 141 M CB -0.422 32.134 32.600 -0.074 0.000 1.356 141 M HN 0.194 nan 8.290 nan 0.000 0.406 142 A N -0.696 122.141 122.820 0.029 0.000 1.908 142 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 142 A C 1.965 179.550 177.584 0.002 0.000 1.181 142 A CA 2.307 54.347 52.037 0.005 0.000 0.627 142 A CB -1.300 17.706 19.000 0.009 0.000 0.818 142 A HN 0.634 nan 8.150 nan 0.000 0.445 143 D N -0.384 120.024 120.400 0.014 0.000 2.117 143 D HA -0.096 4.543 4.640 -0.000 0.000 0.198 143 D C 1.832 178.116 176.300 -0.027 0.000 0.982 143 D CA 1.031 55.029 54.000 -0.002 0.000 0.828 143 D CB -0.200 40.603 40.800 0.005 0.000 0.967 143 D HN 0.398 nan 8.370 nan 0.000 0.464 144 L N -0.261 120.945 121.223 -0.028 0.000 2.079 144 L HA -0.126 4.213 4.340 -0.000 0.000 0.210 144 L C 1.808 178.598 176.870 -0.133 0.000 1.081 144 L CA 0.833 55.613 54.840 -0.099 0.000 0.752 144 L CB -0.150 41.841 42.059 -0.113 0.000 0.896 144 L HN 0.203 nan 8.230 nan 0.000 0.433 145 L N -1.047 120.123 121.223 -0.088 0.000 2.667 145 L HA 0.148 4.488 4.340 -0.000 0.000 0.232 145 L C 0.159 176.996 176.870 -0.055 0.000 1.138 145 L CA -0.260 54.530 54.840 -0.084 0.000 0.921 145 L CB -0.176 41.844 42.059 -0.065 0.000 1.180 145 L HN 0.278 nan 8.230 nan 0.000 0.487 146 N N 1.596 120.269 118.700 -0.044 0.000 2.714 146 N HA -0.188 4.552 4.740 -0.000 0.000 0.252 146 N C -0.014 175.483 175.510 -0.021 0.000 1.014 146 N CA 0.777 53.809 53.050 -0.029 0.000 0.735 146 N CB -1.130 37.338 38.487 -0.032 0.000 0.924 146 N HN 0.398 nan 8.380 nan 0.000 0.540 147 L N 0.350 121.563 121.223 -0.017 0.000 3.209 147 L HA 0.137 4.477 4.340 -0.000 0.000 0.279 147 L C 1.488 178.358 176.870 0.000 0.000 1.301 147 L CA -0.349 54.485 54.840 -0.010 0.000 1.004 147 L CB 0.515 42.564 42.059 -0.016 0.000 1.402 147 L HN -0.054 nan 8.230 nan 0.000 0.577 148 Q N 0.141 119.942 119.800 0.003 0.000 2.112 148 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 148 Q C 2.329 178.341 176.000 0.019 0.000 0.987 148 Q CA 2.148 57.958 55.803 0.011 0.000 0.858 148 Q CB -0.175 28.568 28.738 0.009 0.000 0.905 148 Q HN 0.412 nan 8.270 nan 0.000 0.420 149 S N 0.224 115.934 115.700 0.017 0.000 2.368 149 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 149 S C 2.009 176.629 174.600 0.033 0.000 1.030 149 S CA 0.955 59.169 58.200 0.023 0.000 0.999 149 S CB -0.511 62.699 63.200 0.017 0.000 0.844 149 S HN 0.545 nan 8.310 nan 0.000 0.459 150 A N 1.606 124.443 122.820 0.028 0.000 1.940 150 A HA 0.061 4.380 4.320 -0.000 0.000 0.219 150 A C 2.340 179.963 177.584 0.064 0.000 1.176 150 A CA 1.756 53.816 52.037 0.038 0.000 0.631 150 A CB -1.059 17.952 19.000 0.018 0.000 0.814 150 A HN 0.515 nan 8.150 nan 0.000 0.446 151 A N 0.047 122.897 122.820 0.051 0.000 1.877 151 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 151 A C 1.909 179.557 177.584 0.106 0.000 1.186 151 A CA 1.641 53.721 52.037 0.072 0.000 0.620 151 A CB -0.588 18.438 19.000 0.043 0.000 0.822 151 A HN 0.649 nan 8.150 nan 0.000 0.443 152 E N -0.831 119.413 120.200 0.074 0.000 2.077 152 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 152 E C 2.030 178.675 176.600 0.076 0.000 0.989 152 E CA 1.552 57.993 56.400 0.069 0.000 0.800 152 E CB -0.425 29.304 29.700 0.047 0.000 0.746 152 E HN 0.568 nan 8.360 nan 0.000 0.452 153 T N 0.285 114.886 114.554 0.077 0.000 2.746 153 T HA -0.192 4.157 4.350 -0.000 0.000 0.267 153 T C 1.700 176.453 174.700 0.089 0.000 1.039 153 T CA 1.252 63.395 62.100 0.072 0.000 1.142 153 T CB -0.289 68.619 68.868 0.066 0.000 0.866 153 T HN 0.333 nan 8.240 nan 0.000 0.444 154 H N 0.975 120.073 119.070 0.048 0.000 2.326 154 H HA 0.057 4.613 4.556 0.000 0.000 0.301 154 H C 2.265 177.658 175.328 0.109 0.000 1.081 154 H CA 1.159 57.245 56.048 0.064 0.000 1.334 154 H CB -0.369 29.418 29.762 0.041 0.000 1.385 154 H HN 0.291 nan 8.280 nan 0.000 0.504 155 L N 0.513 121.786 121.223 0.083 0.000 2.079 155 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 155 L C 3.124 180.044 176.870 0.083 0.000 1.081 155 L CA 1.099 55.992 54.840 0.088 0.000 0.752 155 L CB -0.536 41.592 42.059 0.115 0.000 0.896 155 L HN 0.309 nan 8.230 nan 0.000 0.433 156 A N -0.481 122.371 122.820 0.053 0.000 1.902 156 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 156 A C 2.279 179.883 177.584 0.033 0.000 1.181 156 A CA 1.821 53.887 52.037 0.048 0.000 0.623 156 A CB -0.582 18.442 19.000 0.041 0.000 0.818 156 A HN 0.516 nan 8.150 nan 0.000 0.443 157 Q N -1.974 117.823 119.800 -0.005 0.000 2.124 157 Q HA -0.231 4.108 4.340 -0.000 0.000 0.202 157 Q C 1.899 177.906 176.000 0.011 0.000 0.977 157 Q CA 1.900 57.696 55.803 -0.012 0.000 0.850 157 Q CB -0.363 28.341 28.738 -0.056 0.000 0.901 157 Q HN 0.739 nan 8.270 nan 0.000 0.429 158 Y N 1.991 122.202 120.300 -0.149 0.000 2.089 158 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 158 Y C 2.037 177.989 175.900 0.086 0.000 1.139 158 Y CA 2.491 60.562 58.100 -0.048 0.000 1.123 158 Y CB -0.401 37.988 38.460 -0.119 0.000 0.980 158 Y HN 0.380 nan 8.280 nan 0.000 0.493 159 E N -0.392 119.795 120.200 -0.022 0.000 2.110 159 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 159 E C 1.591 178.149 176.600 -0.071 0.000 0.988 159 E CA 1.807 58.158 56.400 -0.082 0.000 0.804 159 E CB -0.613 29.126 29.700 0.065 0.000 0.745 159 E HN 0.444 nan 8.360 nan 0.000 0.458 160 D N -0.103 120.295 120.400 -0.004 0.000 2.117 160 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 160 D C 1.556 177.883 176.300 0.046 0.000 0.982 160 D CA 0.916 54.931 54.000 0.025 0.000 0.828 160 D CB -0.414 40.415 40.800 0.049 0.000 0.967 160 D HN 0.223 nan 8.370 nan 0.000 0.464 161 F N 1.845 121.738 119.950 -0.095 0.000 2.075 161 F HA -0.188 4.339 4.527 0.000 0.000 0.297 161 F C 2.099 177.869 175.800 -0.049 0.000 1.113 161 F CA 0.985 58.945 58.000 -0.066 0.000 1.218 161 F CB -0.280 38.679 39.000 -0.068 0.000 0.984 161 F HN -0.177 nan 8.300 nan 0.000 0.472 162 I N 0.809 121.235 120.570 -0.241 0.000 2.118 162 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 162 I C 2.633 178.721 176.117 -0.047 0.000 1.070 162 I CA 1.877 63.038 61.300 -0.233 0.000 1.327 162 I CB -1.544 36.257 38.000 -0.332 0.000 1.034 162 I HN 0.238 nan 8.210 nan 0.000 0.405 163 R N 1.167 121.638 120.500 -0.049 0.000 2.081 163 R HA -0.164 4.175 4.340 -0.000 0.000 0.235 163 R C 2.550 178.841 176.300 -0.016 0.000 1.131 163 R CA 2.061 58.169 56.100 0.014 0.000 0.960 163 R CB -0.127 30.174 30.300 0.002 0.000 0.856 163 R HN 0.516 nan 8.270 nan 0.000 0.436 164 S N -0.139 115.520 115.700 -0.068 0.000 2.419 164 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 164 S C 1.834 176.349 174.600 -0.141 0.000 1.016 164 S CA 0.969 59.121 58.200 -0.080 0.000 0.974 164 S CB -0.026 63.145 63.200 -0.049 0.000 0.786 164 S HN 0.266 nan 8.310 nan 0.000 0.492 165 M N 1.022 120.490 119.600 -0.220 0.000 2.541 165 M HA 0.263 4.743 4.480 -0.000 0.000 0.252 165 M C 1.951 178.063 176.300 -0.314 0.000 1.125 165 M CA 0.534 55.670 55.300 -0.274 0.000 1.091 165 M CB -0.968 31.433 32.600 -0.331 0.000 1.420 165 M HN 0.409 nan 8.290 nan 0.000 0.486 166 K N 1.316 121.585 120.400 -0.219 0.000 2.059 166 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 166 K C -0.798 175.716 176.600 -0.143 0.000 1.050 166 K CA 1.733 57.905 56.287 -0.191 0.000 0.927 166 K CB -0.836 31.695 32.500 0.051 0.000 0.714 166 K HN 0.187 nan 8.250 nan 0.000 0.447 167 P HA -0.172 nan 4.420 nan 0.000 0.223 167 P C 0.404 177.565 177.300 -0.232 0.000 1.144 167 P CA 1.160 64.179 63.100 -0.136 0.000 0.783 167 P CB -0.029 31.604 31.700 -0.112 0.000 0.771 168 R N -1.173 119.084 120.500 -0.404 0.000 2.316 168 R HA 0.060 4.400 4.340 -0.000 0.000 0.202 168 R C 0.762 176.474 176.300 -0.980 0.000 1.029 168 R CA 0.762 56.434 56.100 -0.714 0.000 1.018 168 R CB -0.392 29.331 30.300 -0.962 0.000 0.888 168 R HN 0.351 nan 8.270 nan 0.000 0.471 169 F N -1.799 117.999 119.950 -0.253 0.000 2.775 169 F HA 0.220 4.747 4.527 -0.000 0.000 0.313 169 F C 1.807 177.547 175.800 -0.100 0.000 1.121 169 F CA -0.276 57.619 58.000 -0.175 0.000 1.206 169 F CB -0.229 38.646 39.000 -0.210 0.000 1.052 169 F HN -0.247 nan 8.300 nan 0.000 0.524 170 V N 0.603 120.517 119.914 0.001 0.000 2.323 170 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 170 V C 2.275 178.373 176.094 0.007 0.000 1.041 170 V CA 2.821 65.128 62.300 0.011 0.000 1.025 170 V CB -1.047 30.764 31.823 -0.021 0.000 0.656 170 V HN 0.187 nan 8.190 nan 0.000 0.451 171 K N 0.460 120.845 120.400 -0.025 0.000 2.211 171 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 171 K C 1.709 178.312 176.600 0.004 0.000 1.047 171 K CA 1.196 57.471 56.287 -0.020 0.000 0.935 171 K CB -0.590 nan 32.500 nan 0.000 0.728 171 K HN 0.781 nan 8.250 nan 0.000 0.452 172 R N -0.174 120.341 120.500 0.026 0.000 2.643 172 R HA 0.254 4.594 4.340 -0.000 0.000 0.270 172 R C 0.961 177.294 176.300 0.055 0.000 1.061 172 R CA 0.439 56.571 56.100 0.053 0.000 1.107 172 R CB 0.433 30.799 30.300 0.109 0.000 0.999 172 R HN 0.373 nan 8.270 nan 0.000 0.460 173 G N 0.759 109.589 108.800 0.050 0.000 2.829 173 G HA2 0.332 4.292 3.960 -0.000 0.000 0.173 173 G HA3 0.332 4.292 3.960 -0.000 0.000 0.173 173 G C -0.088 174.844 174.900 0.054 0.000 1.476 173 G CA 0.206 45.333 45.100 0.046 0.000 1.072 173 G HN 0.672 nan 8.290 nan 0.000 0.577 174 A N -0.919 121.930 122.820 0.048 0.000 2.379 174 A HA 0.367 4.687 4.320 -0.000 0.000 0.236 174 A C 1.282 178.898 177.584 0.054 0.000 1.272 174 A CA -0.261 51.806 52.037 0.050 0.000 0.886 174 A CB -0.284 18.741 19.000 0.042 0.000 0.962 174 A HN 0.434 nan 8.150 nan 0.000 0.504 175 R N 1.967 122.500 120.500 0.056 0.000 2.484 175 R HA 0.143 4.483 4.340 -0.000 0.000 0.293 175 R C -2.380 173.959 176.300 0.065 0.000 1.023 175 R CA -1.102 55.034 56.100 0.060 0.000 1.037 175 R CB 0.380 30.714 30.300 0.057 0.000 0.951 175 R HN 0.157 nan 8.270 nan 0.000 0.418 176 P HA -0.012 nan 4.420 nan 0.000 0.272 176 P C -1.127 176.204 177.300 0.053 0.000 1.230 176 P CA -0.286 62.859 63.100 0.075 0.000 0.788 176 P CB 0.764 32.526 31.700 0.104 0.000 0.949 177 L N 2.483 123.731 121.223 0.042 0.000 2.346 177 L HA 0.541 4.881 4.340 -0.000 0.000 0.276 177 L C -1.207 175.651 176.870 -0.020 0.000 1.006 177 L CA -0.934 53.910 54.840 0.007 0.000 0.817 177 L CB 1.521 43.599 42.059 0.031 0.000 1.272 177 L HN 0.155 nan 8.230 nan 0.000 0.421 178 L N 5.652 126.815 121.223 -0.101 0.000 2.298 178 L HA 0.568 4.907 4.340 -0.000 0.000 0.284 178 L C -1.331 175.472 176.870 -0.113 0.000 1.013 178 L CA -0.133 54.621 54.840 -0.142 0.000 0.824 178 L CB 1.191 43.054 42.059 -0.326 0.000 1.221 178 L HN 0.558 nan 8.230 nan 0.000 0.418 179 L N 5.292 126.507 121.223 -0.014 0.000 2.275 179 L HA 0.732 5.072 4.340 -0.000 0.000 0.288 179 L C 0.224 177.176 176.870 0.135 0.000 1.046 179 L CA -0.314 54.536 54.840 0.016 0.000 0.805 179 L CB 1.504 43.625 42.059 0.104 0.000 1.193 179 L HN 0.780 nan 8.230 nan 0.000 0.426 180 T N -1.041 113.547 114.554 0.057 0.000 2.787 180 T HA 0.650 4.999 4.350 -0.000 0.000 0.297 180 T C -0.649 174.190 174.700 0.232 0.000 1.221 180 T CA -0.739 61.410 62.100 0.081 0.000 1.006 180 T CB 2.396 71.272 68.868 0.013 0.000 1.328 180 T HN 0.460 nan 8.240 nan 0.000 0.509 181 T N 0.516 115.190 114.554 0.199 0.000 3.012 181 T HA 0.497 4.847 4.350 -0.000 0.000 0.330 181 T C -1.970 172.886 174.700 0.260 0.000 1.321 181 T CA -0.627 61.681 62.100 0.346 0.000 1.067 181 T CB 1.400 70.610 68.868 0.570 0.000 1.235 181 T HN 0.812 nan 8.240 nan 0.000 0.479 182 L N 6.350 127.741 121.223 0.280 0.000 2.315 182 L HA 0.513 4.853 4.340 -0.000 0.000 0.283 182 L C 1.116 178.195 176.870 0.348 0.000 1.089 182 L CA 0.207 55.167 54.840 0.201 0.000 0.833 182 L CB 0.099 42.190 42.059 0.054 0.000 1.170 182 L HN 0.799 nan 8.230 nan 0.000 0.442 183 I N 2.429 123.159 120.570 0.267 0.000 2.277 183 I HA -0.012 4.158 4.170 -0.000 0.000 0.243 183 I C -0.048 176.221 176.117 0.254 0.000 1.094 183 I CA 0.751 62.221 61.300 0.284 0.000 1.393 183 I CB -0.068 38.033 38.000 0.169 0.000 1.078 183 I HN 0.762 nan 8.210 nan 0.000 0.417 184 D N -2.327 118.195 120.400 0.203 0.000 2.671 184 D HA 0.181 4.821 4.640 -0.000 0.000 0.273 184 D C -2.412 173.965 176.300 0.127 0.000 1.264 184 D CA -1.603 52.495 54.000 0.165 0.000 0.788 184 D CB 0.783 41.683 40.800 0.167 0.000 1.324 184 D HN -0.330 nan 8.370 nan 0.000 0.424 185 P HA -0.145 nan 4.420 nan 0.000 0.217 185 P C 1.190 178.497 177.300 0.012 0.000 1.148 185 P CA 2.772 65.879 63.100 0.013 0.000 0.834 185 P CB 0.068 31.773 31.700 0.008 0.000 0.783 186 R N -1.548 118.989 120.500 0.062 0.000 2.334 186 R HA 0.144 4.484 4.340 -0.000 0.000 0.216 186 R C 0.012 176.070 176.300 -0.405 0.000 0.905 186 R CA 0.556 56.585 56.100 -0.117 0.000 1.064 186 R CB -1.218 29.006 30.300 -0.126 0.000 1.046 186 R HN 0.404 nan 8.270 nan 0.000 0.508 187 H N -1.287 117.800 119.070 0.028 0.000 2.877 187 H HA 0.561 5.117 4.556 0.000 0.000 0.347 187 H C -0.864 174.473 175.328 0.015 0.000 1.042 187 H CA -0.851 55.210 56.048 0.022 0.000 1.276 187 H CB 1.581 31.357 29.762 0.023 0.000 1.681 187 H HN 0.023 nan 8.280 nan 0.000 0.521 188 M N 3.021 122.667 119.600 0.078 0.000 2.268 188 M HA 0.289 4.769 4.480 -0.000 0.000 0.344 188 M C -0.657 175.589 176.300 -0.090 0.000 1.106 188 M CA -0.586 54.727 55.300 0.022 0.000 1.010 188 M CB 1.646 34.266 32.600 0.033 0.000 1.649 188 M HN 0.550 nan 8.290 nan 0.000 0.443 189 L N 4.991 126.127 121.223 -0.145 0.000 2.305 189 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 189 L C -0.617 175.875 176.870 -0.629 0.000 1.085 189 L CA -0.539 54.074 54.840 -0.378 0.000 0.813 189 L CB 1.200 43.027 42.059 -0.388 0.000 1.157 189 L HN 0.560 nan 8.230 nan 0.000 0.436 190 V N 0.955 120.372 119.914 -0.827 0.000 2.769 190 V HA 0.542 4.661 4.120 -0.000 0.000 0.312 190 V C -0.849 174.671 176.094 -0.958 0.000 1.061 190 V CA -0.838 60.948 62.300 -0.858 0.000 0.931 190 V CB 1.807 33.037 31.823 -0.988 0.000 1.010 190 V HN 0.493 nan 8.190 nan 0.000 0.433 191 F N 2.584 122.454 119.950 -0.133 0.000 2.388 191 F HA 0.801 5.328 4.527 -0.001 0.000 0.358 191 F C 1.174 177.065 175.800 0.151 0.000 1.122 191 F CA 0.057 58.082 58.000 0.042 0.000 1.056 191 F CB 1.565 40.696 39.000 0.218 0.000 1.155 191 F HN 0.905 nan 8.300 nan 0.000 0.461 192 G N 2.760 111.769 108.800 0.347 0.000 2.494 192 G HA2 0.276 4.236 3.960 -0.000 0.000 0.270 192 G HA3 0.276 4.236 3.960 -0.000 0.000 0.270 192 G C -1.897 173.175 174.900 0.286 0.000 1.423 192 G CA -1.181 44.193 45.100 0.457 0.000 1.055 192 G HN 0.365 nan 8.290 nan 0.000 0.536 193 P HA -0.067 nan 4.420 nan 0.000 0.219 193 P C 1.036 178.382 177.300 0.076 0.000 1.146 193 P CA 1.099 64.270 63.100 0.118 0.000 0.808 193 P CB 0.129 31.877 31.700 0.081 0.000 0.779 194 N N -1.493 117.257 118.700 0.083 0.000 2.251 194 N HA 0.016 4.756 4.740 -0.000 0.000 0.217 194 N C -0.066 175.459 175.510 0.025 0.000 1.124 194 N CA -0.079 52.979 53.050 0.012 0.000 0.843 194 N CB -0.415 38.060 38.487 -0.019 0.000 1.024 194 N HN 0.041 nan 8.380 nan 0.000 0.501 195 S N -0.269 115.487 115.700 0.094 0.000 2.645 195 S HA 0.211 4.681 4.470 -0.000 0.000 0.266 195 S C 1.243 175.782 174.600 -0.101 0.000 1.258 195 S CA -0.807 57.453 58.200 0.100 0.000 0.990 195 S CB 1.116 64.455 63.200 0.231 0.000 0.967 195 S HN 0.089 nan 8.310 nan 0.000 0.556 196 L N 0.548 121.606 121.223 -0.275 0.000 2.079 196 L HA 0.042 4.382 4.340 -0.000 0.000 0.210 196 L C 1.888 178.472 176.870 -0.476 0.000 1.081 196 L CA 1.716 56.303 54.840 -0.421 0.000 0.752 196 L CB -1.022 40.704 42.059 -0.555 0.000 0.896 196 L HN 0.820 nan 8.230 nan 0.000 0.433 197 F N -1.350 118.429 119.950 -0.284 0.000 2.325 197 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 197 F C 2.567 178.231 175.800 -0.226 0.000 1.090 197 F CA 0.672 58.380 58.000 -0.486 0.000 1.392 197 F CB -0.603 37.901 39.000 -0.828 0.000 1.053 197 F HN 0.158 nan 8.300 nan 0.000 0.521 198 Q N 1.432 121.251 119.800 0.031 0.000 2.062 198 Q HA -0.288 4.052 4.340 -0.000 0.000 0.209 198 Q C 2.053 178.052 176.000 -0.001 0.000 0.996 198 Q CA 2.217 58.043 55.803 0.038 0.000 0.859 198 Q CB -0.506 28.254 28.738 0.036 0.000 0.920 198 Q HN 0.529 nan 8.270 nan 0.000 0.415 199 E N -0.966 119.215 120.200 -0.031 0.000 2.130 199 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 199 E C 1.723 178.275 176.600 -0.081 0.000 0.998 199 E CA 1.393 57.768 56.400 -0.042 0.000 0.806 199 E CB -0.111 29.569 29.700 -0.033 0.000 0.738 199 E HN 0.408 nan 8.360 nan 0.000 0.459 200 I N 0.995 121.526 120.570 -0.066 0.000 2.179 200 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 200 I C 2.471 178.397 176.117 -0.319 0.000 1.088 200 I CA 1.100 62.278 61.300 -0.204 0.000 1.357 200 I CB -1.171 36.888 38.000 0.099 0.000 1.051 200 I HN 0.283 nan 8.210 nan 0.000 0.409 201 L N 0.335 121.522 121.223 -0.061 0.000 2.079 201 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 201 L C 2.214 179.056 176.870 -0.047 0.000 1.081 201 L CA 1.339 56.169 54.840 -0.018 0.000 0.752 201 L CB -0.696 41.404 42.059 0.069 0.000 0.896 201 L HN 0.220 nan 8.230 nan 0.000 0.433 202 D N -0.200 120.168 120.400 -0.053 0.000 2.144 202 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 202 D C 2.052 178.326 176.300 -0.044 0.000 0.984 202 D CA 1.131 55.112 54.000 -0.031 0.000 0.834 202 D CB 0.039 40.824 40.800 -0.024 0.000 0.955 202 D HN 0.375 nan 8.370 nan 0.000 0.465 203 E N -0.812 119.306 120.200 -0.138 0.000 2.208 203 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 203 E C 0.807 177.457 176.600 0.084 0.000 0.988 203 E CA 0.656 56.996 56.400 -0.101 0.000 0.828 203 E CB 0.077 29.635 29.700 -0.235 0.000 0.763 203 E HN 0.249 nan 8.360 nan 0.000 0.478 204 Y N -0.581 119.687 120.300 -0.054 0.000 2.468 204 Y HA 0.344 4.893 4.550 -0.000 0.000 0.268 204 Y C 1.357 177.244 175.900 -0.022 0.000 1.177 204 Y CA 0.024 58.082 58.100 -0.071 0.000 1.265 204 Y CB 0.352 38.633 38.460 -0.297 0.000 1.103 204 Y HN 0.128 nan 8.280 nan 0.000 0.522 205 G N 1.271 110.147 108.800 0.126 0.000 2.221 205 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.265 205 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.265 205 G C -0.036 174.914 174.900 0.082 0.000 1.041 205 G CA 0.133 45.287 45.100 0.090 0.000 0.807 205 G HN 0.362 nan 8.290 nan 0.000 0.502 206 I N 1.129 121.743 120.570 0.074 0.000 2.307 206 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 206 I C -2.020 174.135 176.117 0.062 0.000 1.021 206 I CA -2.406 58.934 61.300 0.067 0.000 1.224 206 I CB 1.681 39.713 38.000 0.054 0.000 1.376 206 I HN -0.127 nan 8.210 nan 0.000 0.470 207 P HA 0.041 nan 4.420 nan 0.000 0.271 207 P C -0.678 176.667 177.300 0.075 0.000 1.216 207 P CA -0.337 62.801 63.100 0.064 0.000 0.776 207 P CB 0.472 32.209 31.700 0.062 0.000 0.881 208 N N 1.969 120.719 118.700 0.084 0.000 2.414 208 N HA 0.172 4.912 4.740 -0.000 0.000 0.256 208 N C 1.023 176.602 175.510 0.114 0.000 1.029 208 N CA -0.149 52.966 53.050 0.108 0.000 0.948 208 N CB 0.889 39.457 38.487 0.135 0.000 1.102 208 N HN 0.297 nan 8.380 nan 0.000 0.496 209 A N 4.884 127.765 122.820 0.101 0.000 2.019 209 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 209 A C 0.871 178.565 177.584 0.184 0.000 1.164 209 A CA 0.443 52.552 52.037 0.120 0.000 0.644 209 A CB -0.319 18.663 19.000 -0.029 0.000 0.805 209 A HN 0.776 nan 8.150 nan 0.000 0.449 210 W N 0.925 122.218 121.300 -0.012 0.000 2.342 210 W HA 0.344 5.004 4.660 0.000 0.000 0.310 210 W C -0.616 175.954 176.519 0.085 0.000 1.128 210 W CA -0.341 57.029 57.345 0.042 0.000 1.322 210 W CB 0.848 30.303 29.460 -0.009 0.000 1.251 210 W HN 0.277 nan 8.180 nan 0.000 0.439 211 Q N 3.978 123.487 119.800 -0.485 0.000 2.159 211 Q HA 0.168 4.508 4.340 -0.000 0.000 0.217 211 Q C 0.947 176.630 176.000 -0.528 0.000 0.818 211 Q CA -0.107 55.493 55.803 -0.339 0.000 1.008 211 Q CB 1.119 29.753 28.738 -0.172 0.000 1.148 211 Q HN 0.624 nan 8.270 nan 0.000 0.491 212 G N 1.425 109.489 108.800 -1.226 0.000 2.516 212 G HA2 0.202 4.162 3.960 -0.000 0.000 0.276 212 G HA3 0.202 4.162 3.960 -0.000 0.000 0.276 212 G C 0.007 174.880 174.900 -0.046 0.000 1.390 212 G CA -0.422 44.230 45.100 -0.746 0.000 1.050 212 G HN 0.273 nan 8.290 nan 0.000 0.519 213 E N -1.771 118.553 120.200 0.206 0.000 2.408 213 E HA 0.452 4.802 4.350 -0.000 0.000 0.259 213 E C -0.223 176.619 176.600 0.404 0.000 1.110 213 E CA -0.105 56.451 56.400 0.260 0.000 0.929 213 E CB 0.662 30.486 29.700 0.206 0.000 0.971 213 E HN 0.534 nan 8.360 nan 0.000 0.438 214 T N -0.318 114.396 114.554 0.266 0.000 2.821 214 T HA 0.364 4.714 4.350 -0.000 0.000 0.306 214 T C -0.604 174.209 174.700 0.188 0.000 1.313 214 T CA -1.064 61.177 62.100 0.235 0.000 1.012 214 T CB 0.964 69.975 68.868 0.239 0.000 1.298 214 T HN 0.701 nan 8.240 nan 0.000 0.502 215 N N 0.133 118.950 118.700 0.194 0.000 2.418 215 N HA 0.327 5.067 4.740 -0.000 0.000 0.283 215 N C 0.719 176.382 175.510 0.254 0.000 1.267 215 N CA -1.382 51.807 53.050 0.232 0.000 0.975 215 N CB -0.070 38.578 38.487 0.268 0.000 1.167 215 N HN 0.616 nan 8.380 nan 0.000 0.581 216 F N -0.582 119.429 119.950 0.102 0.000 2.161 216 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 216 F C 0.777 176.523 175.800 -0.089 0.000 1.089 216 F CA 1.064 59.027 58.000 -0.062 0.000 1.282 216 F CB -0.088 38.779 39.000 -0.222 0.000 1.010 216 F HN 0.481 nan 8.300 nan 0.000 0.485 217 W N 0.815 122.167 121.300 0.087 0.000 3.077 217 W HA 0.312 4.972 4.660 0.000 0.000 0.245 217 W C 1.786 178.420 176.519 0.191 0.000 1.316 217 W CA 0.867 58.192 57.345 -0.034 0.000 1.537 217 W CB -0.650 28.491 29.460 -0.532 0.000 1.131 217 W HN 0.282 nan 8.180 nan 0.000 0.695 218 G N 0.478 109.454 108.800 0.293 0.000 2.141 218 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.231 218 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.231 218 G C 0.255 175.348 174.900 0.321 0.000 0.984 218 G CA 0.200 45.473 45.100 0.288 0.000 0.660 218 G HN 0.379 nan 8.290 nan 0.000 0.525 219 S N -1.658 114.198 115.700 0.259 0.000 2.704 219 S HA 0.903 5.373 4.470 -0.000 0.000 0.296 219 S C -0.659 173.920 174.600 -0.035 0.000 1.138 219 S CA 0.170 58.374 58.200 0.007 0.000 0.875 219 S CB 2.999 66.143 63.200 -0.093 0.000 1.151 219 S HN 1.405 nan 8.310 nan 0.000 0.500 220 T N -0.387 114.035 114.554 -0.220 0.000 3.047 220 T HA 0.633 4.983 4.350 -0.000 0.000 0.340 220 T C -1.485 173.068 174.700 -0.245 0.000 1.421 220 T CA -0.191 61.825 62.100 -0.140 0.000 1.090 220 T CB 1.220 70.070 68.868 -0.030 0.000 1.292 220 T HN 1.398 nan 8.240 nan 0.000 0.480 221 A N 3.086 125.839 122.820 -0.112 0.000 2.289 221 A HA 0.769 5.088 4.320 -0.000 0.000 0.298 221 A C 0.178 177.747 177.584 -0.024 0.000 1.208 221 A CA -0.404 51.591 52.037 -0.070 0.000 0.845 221 A CB 0.160 19.171 19.000 0.018 0.000 1.125 221 A HN 1.430 nan 8.150 nan 0.000 0.517 222 V N 1.028 120.906 119.914 -0.060 0.000 2.914 222 V HA 0.852 4.972 4.120 -0.000 0.000 0.314 222 V C 0.182 176.275 176.094 -0.001 0.000 1.084 222 V CA -0.295 61.995 62.300 -0.016 0.000 0.963 222 V CB 1.389 33.166 31.823 -0.077 0.000 1.025 222 V HN 1.193 nan 8.190 nan 0.000 0.432 223 S N 2.990 118.688 115.700 -0.004 0.000 2.585 223 S HA 0.332 4.802 4.470 -0.000 0.000 0.273 223 S C 1.137 175.746 174.600 0.015 0.000 1.339 223 S CA -0.605 57.553 58.200 -0.069 0.000 1.028 223 S CB 0.724 63.893 63.200 -0.052 0.000 0.906 223 S HN 0.708 nan 8.310 nan 0.000 0.528 224 I N 2.419 122.998 120.570 0.016 0.000 2.248 224 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 224 I C 2.422 178.618 176.117 0.131 0.000 1.107 224 I CA 1.673 63.044 61.300 0.118 0.000 1.373 224 I CB -1.762 36.318 38.000 0.132 0.000 1.055 224 I HN 0.910 nan 8.210 nan 0.000 0.418 225 D N 1.408 121.855 120.400 0.078 0.000 2.182 225 D HA -0.249 4.391 4.640 -0.000 0.000 0.201 225 D C 2.099 178.461 176.300 0.104 0.000 0.986 225 D CA 1.852 55.891 54.000 0.066 0.000 0.847 225 D CB -0.378 40.445 40.800 0.038 0.000 0.942 225 D HN 0.349 nan 8.370 nan 0.000 0.467 226 R N 1.226 121.811 120.500 0.141 0.000 2.200 226 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 226 R C 2.644 179.145 176.300 0.336 0.000 1.127 226 R CA 1.187 57.418 56.100 0.217 0.000 0.989 226 R CB -1.658 28.791 30.300 0.249 0.000 0.869 226 R HN 0.401 nan 8.270 nan 0.000 0.459 227 L N -0.286 121.137 121.223 0.333 0.000 2.313 227 L HA 0.115 4.455 4.340 -0.000 0.000 0.214 227 L C 3.050 180.193 176.870 0.455 0.000 1.119 227 L CA 0.754 55.898 54.840 0.506 0.000 0.809 227 L CB -0.338 42.011 42.059 0.483 0.000 0.933 227 L HN 0.449 nan 8.230 nan 0.000 0.449 228 A N 0.540 123.462 122.820 0.168 0.000 2.070 228 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 228 A C 2.520 180.124 177.584 0.034 0.000 1.159 228 A CA 1.408 53.446 52.037 0.003 0.000 0.656 228 A CB -0.445 18.523 19.000 -0.053 0.000 0.800 228 A HN 0.377 nan 8.150 nan 0.000 0.453 229 A N -1.413 121.433 122.820 0.044 0.000 2.070 229 A HA 0.032 4.351 4.320 -0.000 0.000 0.220 229 A C 0.499 177.928 177.584 -0.258 0.000 1.159 229 A CA 0.527 52.477 52.037 -0.146 0.000 0.656 229 A CB -0.525 18.321 19.000 -0.257 0.000 0.800 229 A HN 0.507 nan 8.150 nan 0.000 0.453 230 Y N -0.477 119.926 120.300 0.172 0.000 2.425 230 Y HA 0.482 5.032 4.550 -0.000 0.000 0.347 230 Y C 1.323 177.354 175.900 0.218 0.000 0.976 230 Y CA 0.085 58.310 58.100 0.209 0.000 1.190 230 Y CB 0.794 39.419 38.460 0.275 0.000 1.136 230 Y HN 0.200 nan 8.280 nan 0.000 0.517 231 K N 1.493 122.016 120.400 0.205 0.000 2.107 231 K HA 0.019 4.339 4.320 -0.000 0.000 0.211 231 K C 0.421 177.128 176.600 0.178 0.000 1.024 231 K CA 1.285 57.658 56.287 0.145 0.000 0.953 231 K CB -0.372 32.162 32.500 0.056 0.000 0.831 231 K HN 0.615 nan 8.250 nan 0.000 0.454 232 D N 1.325 121.809 120.400 0.140 0.000 2.631 232 D HA 0.310 4.950 4.640 -0.000 0.000 0.227 232 D C -0.546 175.837 176.300 0.138 0.000 1.146 232 D CA 0.206 54.279 54.000 0.122 0.000 1.009 232 D CB -0.253 40.595 40.800 0.080 0.000 1.057 232 D HN 0.370 nan 8.370 nan 0.000 0.509 233 V N -0.831 119.180 119.914 0.161 0.000 3.087 233 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 233 V C -0.767 175.359 176.094 0.053 0.000 1.187 233 V CA -1.082 61.284 62.300 0.111 0.000 0.999 233 V CB 2.271 34.173 31.823 0.131 0.000 1.049 233 V HN -0.016 nan 8.190 nan 0.000 0.431 234 D N 1.548 121.950 120.400 0.003 0.000 2.210 234 D HA 0.648 5.288 4.640 -0.000 0.000 0.249 234 D C -0.748 175.472 176.300 -0.133 0.000 1.062 234 D CA 0.017 53.998 54.000 -0.033 0.000 0.891 234 D CB 2.220 43.012 40.800 -0.014 0.000 1.186 234 D HN 0.563 nan 8.370 nan 0.000 0.432 235 V N 3.193 123.000 119.914 -0.180 0.000 2.531 235 V HA 0.372 4.491 4.120 -0.000 0.000 0.301 235 V C -0.004 175.930 176.094 -0.267 0.000 1.034 235 V CA -0.760 61.387 62.300 -0.255 0.000 0.865 235 V CB 1.807 33.362 31.823 -0.447 0.000 0.995 235 V HN 0.314 nan 8.190 nan 0.000 0.424 236 L N 3.990 125.033 121.223 -0.299 0.000 2.329 236 L HA 0.638 4.978 4.340 -0.000 0.000 0.279 236 L C -0.540 176.052 176.870 -0.464 0.000 1.014 236 L CA -0.354 54.220 54.840 -0.444 0.000 0.814 236 L CB 1.892 43.676 42.059 -0.458 0.000 1.257 236 L HN 0.695 nan 8.230 nan 0.000 0.424 237 C N 3.697 122.705 119.300 -0.487 0.000 2.346 237 C HA 0.501 4.961 4.460 -0.000 0.000 0.326 237 C C -0.070 174.792 174.990 -0.213 0.000 1.224 237 C CA -0.791 58.088 59.018 -0.232 0.000 1.408 237 C CB -0.276 27.518 27.740 0.090 0.000 2.089 237 C HN 0.609 nan 8.230 nan 0.000 0.456 238 F N 4.993 125.014 119.950 0.118 0.000 2.502 238 F HA 0.197 4.724 4.527 -0.000 0.000 0.371 238 F C 1.147 177.031 175.800 0.141 0.000 1.083 238 F CA 0.349 58.446 58.000 0.162 0.000 1.174 238 F CB 0.397 39.619 39.000 0.371 0.000 1.096 238 F HN 0.540 nan 8.300 nan 0.000 0.545 239 D N 2.847 123.352 120.400 0.174 0.000 2.339 239 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 239 D C 0.379 176.646 176.300 -0.054 0.000 1.115 239 D CA 0.181 54.156 54.000 -0.042 0.000 0.917 239 D CB 0.677 41.437 40.800 -0.067 0.000 1.192 239 D HN 0.645 nan 8.370 nan 0.000 0.428 240 H N -0.210 118.728 119.070 -0.220 0.000 2.946 240 H HA 0.162 4.717 4.556 -0.000 0.000 0.217 240 H C -0.649 174.442 175.328 -0.396 0.000 1.393 240 H CA -0.490 55.257 56.048 -0.501 0.000 1.306 240 H CB -0.433 28.596 29.762 -1.223 0.000 2.062 240 H HN 0.322 nan 8.280 nan 0.000 0.520 241 D N 2.630 122.892 120.400 -0.230 0.000 2.689 241 D HA -0.208 4.432 4.640 -0.000 0.000 0.237 241 D C -0.297 175.913 176.300 -0.150 0.000 1.148 241 D CA 1.335 55.245 54.000 -0.150 0.000 0.656 241 D CB -1.255 39.486 40.800 -0.099 0.000 1.050 241 D HN 0.836 nan 8.370 nan 0.000 0.426 242 N N -1.323 117.230 118.700 -0.244 0.000 2.553 242 N HA 0.312 5.052 4.740 -0.000 0.000 0.298 242 N C 1.371 176.790 175.510 -0.151 0.000 1.596 242 N CA 0.206 53.136 53.050 -0.199 0.000 0.910 242 N CB 0.193 38.466 38.487 -0.357 0.000 1.336 242 N HN 0.172 nan 8.380 nan 0.000 0.497 243 S N 1.061 116.697 115.700 -0.107 0.000 2.370 243 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 243 S C 2.146 176.710 174.600 -0.060 0.000 1.033 243 S CA 2.436 60.590 58.200 -0.077 0.000 1.011 243 S CB -0.516 62.653 63.200 -0.053 0.000 0.852 243 S HN 0.632 nan 8.310 nan 0.000 0.457 244 K N 1.050 121.424 120.400 -0.044 0.000 2.074 244 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 244 K C 1.824 178.401 176.600 -0.037 0.000 1.048 244 K CA 1.989 58.259 56.287 -0.029 0.000 0.926 244 K CB -1.272 31.221 32.500 -0.011 0.000 0.713 244 K HN 0.593 nan 8.250 nan 0.000 0.444 245 D N -0.281 120.093 120.400 -0.043 0.000 2.123 245 D HA -0.052 4.587 4.640 -0.000 0.000 0.200 245 D C 2.057 178.298 176.300 -0.099 0.000 0.976 245 D CA 1.135 55.106 54.000 -0.047 0.000 0.831 245 D CB -0.030 40.758 40.800 -0.020 0.000 0.974 245 D HN 0.269 nan 8.370 nan 0.000 0.469 246 M N 0.949 120.476 119.600 -0.122 0.000 2.159 246 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 246 M C 1.362 177.562 176.300 -0.167 0.000 1.063 246 M CA 1.133 56.332 55.300 -0.168 0.000 1.110 246 M CB -0.710 31.817 32.600 -0.121 0.000 1.374 246 M HN -0.020 nan 8.290 nan 0.000 0.411 247 D N 0.451 120.791 120.400 -0.100 0.000 2.097 247 D HA -0.040 4.600 4.640 -0.000 0.000 0.197 247 D C 2.026 178.279 176.300 -0.078 0.000 0.984 247 D CA 1.601 55.558 54.000 -0.072 0.000 0.826 247 D CB -0.189 40.587 40.800 -0.039 0.000 0.973 247 D HN 0.301 nan 8.370 nan 0.000 0.460 248 A N 1.019 123.796 122.820 -0.072 0.000 1.908 248 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 248 A C 2.192 179.724 177.584 -0.087 0.000 1.181 248 A CA 1.216 53.219 52.037 -0.056 0.000 0.627 248 A CB -0.737 18.241 19.000 -0.038 0.000 0.818 248 A HN 0.251 nan 8.150 nan 0.000 0.445 249 L N -0.519 120.606 121.223 -0.164 0.000 1.976 249 L HA -0.087 4.252 4.340 -0.000 0.000 0.209 249 L C 2.406 179.105 176.870 -0.285 0.000 1.071 249 L CA 2.353 57.036 54.840 -0.261 0.000 0.746 249 L CB -0.521 41.256 42.059 -0.471 0.000 0.890 249 L HN 0.425 nan 8.230 nan 0.000 0.432 250 M N -0.628 118.738 119.600 -0.391 0.000 2.629 250 M HA -0.097 4.383 4.480 -0.000 0.000 0.257 250 M C 1.892 178.222 176.300 0.050 0.000 1.071 250 M CA 1.187 56.365 55.300 -0.203 0.000 1.077 250 M CB -0.473 32.042 32.600 -0.141 0.000 1.423 250 M HN 0.486 nan 8.290 nan 0.000 0.508 251 A N -0.096 122.726 122.820 0.004 0.000 2.132 251 A HA 0.039 4.359 4.320 -0.000 0.000 0.213 251 A C 1.266 178.878 177.584 0.047 0.000 1.154 251 A CA 0.555 52.610 52.037 0.030 0.000 0.753 251 A CB -0.633 18.371 19.000 0.007 0.000 0.826 251 A HN 0.478 nan 8.150 nan 0.000 0.469 252 T N -1.414 113.175 114.554 0.059 0.000 2.930 252 T HA 0.255 4.604 4.350 -0.000 0.000 0.306 252 T C -1.169 173.578 174.700 0.078 0.000 1.045 252 T CA -0.826 61.312 62.100 0.064 0.000 1.134 252 T CB 1.052 69.963 68.868 0.072 0.000 0.961 252 T HN 0.142 nan 8.240 nan 0.000 0.545 253 P HA -0.092 nan 4.420 nan 0.000 0.218 253 P C 1.801 179.105 177.300 0.006 0.000 1.149 253 P CA 0.524 63.635 63.100 0.020 0.000 0.817 253 P CB 0.104 31.807 31.700 0.005 0.000 0.785 254 L N -1.068 120.168 121.223 0.023 0.000 1.989 254 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 254 L C 2.609 179.461 176.870 -0.030 0.000 1.071 254 L CA 2.043 56.883 54.840 -0.001 0.000 0.749 254 L CB -0.879 41.202 42.059 0.037 0.000 0.890 254 L HN 0.077 nan 8.230 nan 0.000 0.431 255 W N 0.834 122.062 121.300 -0.120 0.000 2.338 255 W HA -0.255 4.406 4.660 0.001 0.000 0.304 255 W C 2.341 178.750 176.519 -0.184 0.000 1.212 255 W CA 1.746 58.988 57.345 -0.170 0.000 1.264 255 W CB -0.200 29.171 29.460 -0.148 0.000 1.142 255 W HN 0.396 nan 8.180 nan 0.000 0.512 256 Q N -0.190 119.578 119.800 -0.053 0.000 2.224 256 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 256 Q C 2.277 178.156 176.000 -0.201 0.000 0.970 256 Q CA 1.494 57.231 55.803 -0.109 0.000 0.865 256 Q CB -0.414 28.320 28.738 -0.007 0.000 0.922 256 Q HN 0.221 nan 8.270 nan 0.000 0.445 257 A N 0.264 122.961 122.820 -0.205 0.000 2.123 257 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 257 A C 0.959 178.348 177.584 -0.325 0.000 1.152 257 A CA -0.184 51.730 52.037 -0.205 0.000 0.728 257 A CB -0.120 18.797 19.000 -0.139 0.000 0.814 257 A HN 0.256 nan 8.150 nan 0.000 0.464 258 M N 1.872 121.155 119.600 -0.528 0.000 2.409 258 M HA 0.032 4.511 4.480 -0.000 0.000 0.376 258 M C -1.173 174.695 176.300 -0.720 0.000 1.631 258 M CA -1.734 53.073 55.300 -0.821 0.000 0.987 258 M CB 0.381 32.083 32.600 -1.497 0.000 2.090 258 M HN 0.054 nan 8.290 nan 0.000 0.474 259 P HA -0.246 nan 4.420 nan 0.000 0.215 259 P C 1.204 178.375 177.300 -0.215 0.000 1.157 259 P CA 2.050 64.982 63.100 -0.280 0.000 0.874 259 P CB -0.533 31.083 31.700 -0.140 0.000 0.790 260 F N -0.688 119.207 119.950 -0.092 0.000 2.293 260 F HA -0.035 4.492 4.527 -0.000 0.000 0.300 260 F C 1.976 177.734 175.800 -0.070 0.000 1.086 260 F CA 0.403 58.376 58.000 -0.044 0.000 1.375 260 F CB -2.172 36.834 39.000 0.011 0.000 1.045 260 F HN -0.285 nan 8.300 nan 0.000 0.516 261 V N 1.272 120.999 119.914 -0.311 0.000 2.244 261 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 261 V C 2.660 178.699 176.094 -0.091 0.000 1.042 261 V CA 2.180 64.364 62.300 -0.194 0.000 1.006 261 V CB -0.718 30.721 31.823 -0.640 0.000 0.641 261 V HN 0.233 nan 8.190 nan 0.000 0.446 262 R N 0.408 120.805 120.500 -0.172 0.000 2.127 262 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 262 R C 2.167 178.451 176.300 -0.027 0.000 1.134 262 R CA 1.449 57.495 56.100 -0.090 0.000 0.975 262 R CB -0.587 29.644 30.300 -0.114 0.000 0.865 262 R HN 0.539 nan 8.270 nan 0.000 0.447 263 A N 0.082 122.898 122.820 -0.005 0.000 2.209 263 A HA 0.154 4.474 4.320 -0.000 0.000 0.212 263 A C 1.418 179.041 177.584 0.064 0.000 1.158 263 A CA 0.790 52.849 52.037 0.037 0.000 0.742 263 A CB -0.351 18.688 19.000 0.064 0.000 0.790 263 A HN 0.446 nan 8.150 nan 0.000 0.472 264 G N -0.859 107.991 108.800 0.083 0.000 2.198 264 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 264 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 264 G C 0.610 175.587 174.900 0.127 0.000 1.042 264 G CA 0.384 45.545 45.100 0.103 0.000 0.791 264 G HN 0.413 nan 8.290 nan 0.000 0.502 265 R N -1.121 119.491 120.500 0.185 0.000 2.432 265 R HA 0.274 4.614 4.340 -0.000 0.000 0.260 265 R C 0.337 176.759 176.300 0.203 0.000 0.935 265 R CA -0.359 55.841 56.100 0.167 0.000 1.080 265 R CB 0.150 30.552 30.300 0.170 0.000 1.155 265 R HN 0.451 nan 8.270 nan 0.000 0.531 266 F N 1.667 121.700 119.950 0.137 0.000 2.404 266 F HA 0.337 4.864 4.527 -0.000 0.000 0.339 266 F C -0.436 175.424 175.800 0.101 0.000 1.105 266 F CA -0.490 57.597 58.000 0.145 0.000 1.087 266 F CB 1.100 40.307 39.000 0.345 0.000 1.143 266 F HN -0.168 nan 8.300 nan 0.000 0.491 267 Q N 5.607 124.918 119.800 -0.815 0.000 2.289 267 Q HA 0.392 4.732 4.340 -0.000 0.000 0.270 267 Q C -0.982 174.538 176.000 -0.801 0.000 1.038 267 Q CA -1.009 54.430 55.803 -0.606 0.000 0.812 267 Q CB 2.693 31.245 28.738 -0.309 0.000 1.300 267 Q HN 0.622 nan 8.270 nan 0.000 0.427 268 R N 1.078 121.277 120.500 -0.502 0.000 2.404 268 R HA 0.564 4.904 4.340 -0.000 0.000 0.291 268 R C -0.198 175.976 176.300 -0.211 0.000 1.025 268 R CA -0.324 55.581 56.100 -0.325 0.000 0.991 268 R CB 1.192 31.416 30.300 -0.128 0.000 1.053 268 R HN 0.476 nan 8.270 nan 0.000 0.479 269 V N 0.320 120.134 119.914 -0.166 0.000 3.102 269 V HA 0.607 4.727 4.120 -0.000 0.000 0.312 269 V C -2.705 173.421 176.094 0.053 0.000 1.135 269 V CA -3.044 59.211 62.300 -0.075 0.000 1.022 269 V CB 2.067 33.815 31.823 -0.125 0.000 1.056 269 V HN 0.553 nan 8.190 nan 0.000 0.436 270 P HA 0.311 nan 4.420 nan 0.000 0.270 270 P C -0.205 177.210 177.300 0.192 0.000 1.223 270 P CA 0.404 63.571 63.100 0.111 0.000 0.785 270 P CB 0.289 32.055 31.700 0.109 0.000 0.923 271 A N 1.816 124.713 122.820 0.128 0.000 2.498 271 A HA 0.380 4.700 4.320 -0.000 0.000 0.239 271 A C -0.326 177.222 177.584 -0.060 0.000 1.068 271 A CA 0.376 52.469 52.037 0.093 0.000 0.766 271 A CB -0.303 18.699 19.000 0.003 0.000 1.003 271 A HN 0.364 nan 8.150 nan 0.000 0.497 272 V N 2.636 122.386 119.914 -0.274 0.000 2.777 272 V HA 0.210 4.330 4.120 -0.000 0.000 0.306 272 V C -0.452 175.397 176.094 -0.408 0.000 1.112 272 V CA -0.694 61.381 62.300 -0.375 0.000 0.917 272 V CB 1.813 33.319 31.823 -0.529 0.000 1.018 272 V HN 1.032 nan 8.190 nan 0.000 0.426 273 W N 5.206 126.225 121.300 -0.467 0.000 2.368 273 W HA 0.218 4.878 4.660 0.001 0.000 0.316 273 W C 0.280 176.408 176.519 -0.652 0.000 1.375 273 W CA -0.444 56.509 57.345 -0.653 0.000 1.261 273 W CB 0.692 29.955 29.460 -0.329 0.000 1.298 273 W HN 0.805 nan 8.180 nan 0.000 0.539 274 F N 3.508 122.798 119.950 -1.100 0.000 2.558 274 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 274 F C 0.724 175.623 175.800 -1.502 0.000 1.119 274 F CA 0.408 57.544 58.000 -1.441 0.000 1.451 274 F CB -0.407 37.613 39.000 -1.634 0.000 1.091 274 F HN 0.307 nan 8.300 nan 0.000 0.563 275 Y N 0.489 119.942 120.300 -1.412 0.000 2.734 275 Y HA 0.471 5.020 4.550 -0.001 0.000 0.278 275 Y C 1.311 176.981 175.900 -0.383 0.000 1.108 275 Y CA -0.898 56.509 58.100 -1.154 0.000 1.211 275 Y CB -0.113 37.612 38.460 -1.225 0.000 1.182 275 Y HN -0.003 nan 8.280 nan 0.000 0.547 276 G N 0.450 109.253 108.800 0.005 0.000 2.714 276 G HA2 0.678 4.638 3.960 -0.000 0.000 0.197 276 G HA3 0.678 4.638 3.960 -0.000 0.000 0.197 276 G C -0.032 175.065 174.900 0.328 0.000 1.449 276 G CA 0.193 45.523 45.100 0.383 0.000 1.065 276 G HN 0.336 nan 8.290 nan 0.000 0.575 277 A N -2.275 120.669 122.820 0.206 0.000 3.988 277 A HA 0.605 4.925 4.320 -0.000 0.000 0.178 277 A C 1.874 179.478 177.584 0.034 0.000 0.740 277 A CA 1.134 53.223 52.037 0.087 0.000 0.806 277 A CB -0.349 18.684 19.000 0.055 0.000 1.517 277 A HN 1.078 nan 8.150 nan 0.000 0.811 278 T N -0.665 113.863 114.554 -0.042 0.000 2.833 278 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 278 T C 1.737 176.559 174.700 0.203 0.000 1.054 278 T CA 1.787 63.823 62.100 -0.106 0.000 1.135 278 T CB -0.640 68.103 68.868 -0.209 0.000 0.869 278 T HN 0.334 nan 8.240 nan 0.000 0.466 279 L N 0.847 122.196 121.223 0.210 0.000 2.056 279 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 279 L C 3.156 180.184 176.870 0.263 0.000 1.078 279 L CA 1.252 56.233 54.840 0.235 0.000 0.749 279 L CB -0.730 41.420 42.059 0.151 0.000 0.901 279 L HN 0.304 nan 8.230 nan 0.000 0.433 280 S N 0.033 115.880 115.700 0.244 0.000 2.368 280 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 280 S C 2.214 177.022 174.600 0.347 0.000 1.030 280 S CA 1.166 59.532 58.200 0.277 0.000 0.999 280 S CB -0.233 63.083 63.200 0.193 0.000 0.844 280 S HN 0.486 nan 8.310 nan 0.000 0.459 281 A N 1.711 124.725 122.820 0.324 0.000 1.883 281 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 281 A C 2.154 180.089 177.584 0.585 0.000 1.186 281 A CA 1.601 53.903 52.037 0.442 0.000 0.624 281 A CB -0.647 18.612 19.000 0.432 0.000 0.822 281 A HN 0.480 nan 8.150 nan 0.000 0.444 282 M N -1.795 118.150 119.600 0.575 0.000 2.159 282 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 282 M C 2.251 178.866 176.300 0.525 0.000 1.063 282 M CA 1.722 57.367 55.300 0.576 0.000 1.110 282 M CB -0.509 32.294 32.600 0.340 0.000 1.374 282 M HN 0.656 nan 8.290 nan 0.000 0.411 283 H N 0.261 119.516 119.070 0.309 0.000 2.387 283 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 283 H C 1.744 177.260 175.328 0.312 0.000 1.090 283 H CA 1.655 57.848 56.048 0.241 0.000 1.332 283 H CB -0.502 29.366 29.762 0.176 0.000 1.386 283 H HN 0.410 nan 8.280 nan 0.000 0.516 284 F N 0.224 120.334 119.950 0.266 0.000 2.134 284 F HA -0.188 4.338 4.527 -0.000 0.000 0.299 284 F C 2.266 178.214 175.800 0.245 0.000 1.097 284 F CA 1.505 59.624 58.000 0.198 0.000 1.264 284 F CB -0.413 38.782 39.000 0.325 0.000 1.001 284 F HN 0.011 nan 8.300 nan 0.000 0.479 285 V N 1.180 121.216 119.914 0.205 0.000 2.392 285 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 285 V C 2.458 178.651 176.094 0.165 0.000 1.059 285 V CA 2.173 64.549 62.300 0.126 0.000 1.051 285 V CB -0.759 31.253 31.823 0.315 0.000 0.658 285 V HN 0.323 nan 8.190 nan 0.000 0.455 286 R N -0.477 120.201 120.500 0.298 0.000 2.066 286 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 286 R C 2.293 178.669 176.300 0.127 0.000 1.131 286 R CA 1.473 57.732 56.100 0.265 0.000 0.955 286 R CB -0.586 29.904 30.300 0.316 0.000 0.851 286 R HN 0.403 nan 8.270 nan 0.000 0.432 287 V N 1.825 121.786 119.914 0.079 0.000 2.343 287 V HA -0.237 3.882 4.120 -0.000 0.000 0.247 287 V C 2.395 178.437 176.094 -0.087 0.000 1.051 287 V CA 1.509 63.812 62.300 0.005 0.000 1.036 287 V CB -0.483 31.349 31.823 0.014 0.000 0.654 287 V HN 0.348 nan 8.190 nan 0.000 0.451 288 L N 0.159 121.229 121.223 -0.255 0.000 2.012 288 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 288 L C 2.448 179.363 176.870 0.075 0.000 1.073 288 L CA 2.583 57.261 54.840 -0.271 0.000 0.748 288 L CB -0.507 41.176 42.059 -0.625 0.000 0.891 288 L HN 0.465 nan 8.230 nan 0.000 0.431 289 D N -0.011 120.480 120.400 0.152 0.000 2.092 289 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 289 D C 1.813 178.080 176.300 -0.055 0.000 0.994 289 D CA 1.537 55.560 54.000 0.037 0.000 0.828 289 D CB -0.098 40.696 40.800 -0.010 0.000 0.963 289 D HN 0.259 nan 8.370 nan 0.000 0.450 290 N N 0.160 118.847 118.700 -0.022 0.000 2.166 290 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 290 N C 1.663 177.147 175.510 -0.044 0.000 1.019 290 N CA 1.353 54.384 53.050 -0.033 0.000 0.856 290 N CB -0.431 38.052 38.487 -0.007 0.000 0.993 290 N HN 0.317 nan 8.380 nan 0.000 0.426 291 A N 1.116 123.910 122.820 -0.044 0.000 1.872 291 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 291 A C 1.923 179.483 177.584 -0.040 0.000 1.187 291 A CA 1.232 53.234 52.037 -0.059 0.000 0.614 291 A CB -0.228 18.715 19.000 -0.095 0.000 0.826 291 A HN 0.428 nan 8.150 nan 0.000 0.442 292 I N -4.340 116.231 120.570 0.000 0.000 4.442 292 I HA 0.429 4.599 4.170 -0.000 0.000 0.331 292 I C 0.894 176.989 176.117 -0.037 0.000 1.364 292 I CA -0.144 61.168 61.300 0.019 0.000 1.207 292 I CB -0.042 38.007 38.000 0.082 0.000 1.298 292 I HN 0.112 nan 8.210 nan 0.000 0.463 293 G N 0.000 108.695 108.800 -0.174 0.000 5.446 293 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 293 G CA 0.000 44.781 45.100 -0.531 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925