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 3fbt_1_A DATA FIRST_RESID 96 DATA SEQUENCE LNTSIYGLIG EKLGHSHSSY IHKLIFEKVG IKGIYNLFEV PKEKLKESVD DATA SEQUENCE TFKIIKCGGL NVTIPYKVEV MKELYEISEK ARKIGAVNTL KFSREGISGF DATA SEQUENCE NTDYIGFGKM LSKFRVEIKN NICVVLGSGG AARAVLQYLK DNFAKDIYVV DATA SEQUENCE TRNPEKTSEI YGEFKVISYD ELSNLKGDVI INCTPKGMYP KEGESPVDKE DATA SEQUENCE VVAKFSSAVD LIYNPVETLF LKYARESGVK AVNGLYMLVS QAAASEEIWN DATA SEQUENCE DISIDEIIVD EIFEVLEEKI KS 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 96 L HA 0.000 nan 4.340 nan 0.000 0.249 96 L C 0.000 176.857 176.870 -0.022 0.000 1.165 96 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 96 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 97 N N 1.390 120.072 118.700 -0.031 0.000 2.395 97 N HA 0.379 5.123 4.740 0.007 0.000 0.246 97 N C 0.529 176.010 175.510 -0.047 0.000 1.246 97 N CA 0.683 53.708 53.050 -0.042 0.000 0.879 97 N CB 1.012 39.465 38.487 -0.057 0.000 1.098 97 N HN 0.791 nan 8.380 nan 0.000 0.444 98 T N 1.431 115.956 114.554 -0.048 0.000 2.780 98 T HA 0.181 4.535 4.350 0.007 0.000 0.294 98 T C 0.351 174.993 174.700 -0.095 0.000 0.949 98 T CA -0.388 61.680 62.100 -0.053 0.000 1.074 98 T CB 0.401 69.253 68.868 -0.027 0.000 0.910 98 T HN 0.251 nan 8.240 nan 0.000 0.501 99 S N 3.017 118.639 115.700 -0.130 0.000 2.537 99 S HA 0.173 4.647 4.470 0.007 0.000 0.286 99 S C 0.388 174.798 174.600 -0.316 0.000 1.299 99 S CA -0.329 57.709 58.200 -0.270 0.000 1.067 99 S CB -0.174 62.856 63.200 -0.284 0.000 0.864 99 S HN 0.452 nan 8.310 nan 0.000 0.494 100 I N 4.381 124.717 120.570 -0.391 0.000 2.321 100 I HA 0.391 4.565 4.170 0.007 0.000 0.291 100 I C -0.669 175.198 176.117 -0.416 0.000 0.998 100 I CA -0.385 60.781 61.300 -0.224 0.000 1.227 100 I CB 0.582 38.528 38.000 -0.090 0.000 1.368 100 I HN 0.580 nan 8.210 nan 0.000 0.466 101 Y N 3.800 124.040 120.300 -0.100 0.000 2.662 101 Y HA 0.908 5.462 4.550 0.006 0.000 0.335 101 Y C 0.694 176.338 175.900 -0.427 0.000 1.066 101 Y CA -0.714 57.205 58.100 -0.302 0.000 1.116 101 Y CB 2.211 40.605 38.460 -0.111 0.000 1.308 101 Y HN 0.605 nan 8.280 nan 0.000 0.502 102 G N -0.043 108.348 108.800 -0.681 0.000 2.340 102 G HA2 0.432 4.396 3.960 0.007 0.000 0.299 102 G HA3 0.432 4.396 3.960 0.007 0.000 0.299 102 G C -2.782 171.605 174.900 -0.855 0.000 1.291 102 G CA -0.852 43.579 45.100 -1.115 0.000 0.841 102 G HN 0.521 nan 8.290 nan 0.000 0.500 103 L N 0.332 121.249 121.223 -0.510 0.000 2.385 103 L HA 0.886 5.230 4.340 0.007 0.000 0.273 103 L C -0.815 176.097 176.870 0.069 0.000 0.990 103 L CA -0.973 53.835 54.840 -0.054 0.000 0.821 103 L CB 1.590 43.706 42.059 0.096 0.000 1.279 103 L HN 0.746 nan 8.230 nan 0.000 0.412 104 I N 4.073 124.734 120.570 0.152 0.000 2.441 104 I HA 0.909 5.083 4.170 0.007 0.000 0.295 104 I C -0.116 176.173 176.117 0.287 0.000 0.994 104 I CA 0.033 61.478 61.300 0.241 0.000 1.144 104 I CB 1.496 39.624 38.000 0.213 0.000 1.314 104 I HN 0.771 nan 8.210 nan 0.000 0.445 105 G N 4.599 113.574 108.800 0.292 0.000 2.645 105 G HA2 0.180 4.144 3.960 0.007 0.000 0.292 105 G HA3 0.180 4.144 3.960 0.007 0.000 0.292 105 G C -0.330 174.677 174.900 0.178 0.000 1.415 105 G CA -0.319 44.886 45.100 0.174 0.000 0.785 105 G HN 0.665 nan 8.290 nan 0.000 0.483 106 E N -0.633 119.530 120.200 -0.061 0.000 2.060 106 E HA 0.092 4.446 4.350 0.007 0.000 0.189 106 E C 0.230 176.868 176.600 0.063 0.000 0.974 106 E CA 0.775 57.196 56.400 0.035 0.000 0.808 106 E CB 0.078 29.708 29.700 -0.117 0.000 0.768 106 E HN 0.280 nan 8.360 nan 0.000 0.453 107 K N 0.674 121.089 120.400 0.024 0.000 2.471 107 K HA 0.422 4.746 4.320 0.007 0.000 0.252 107 K C -1.385 175.241 176.600 0.044 0.000 0.938 107 K CA -0.382 55.931 56.287 0.042 0.000 0.796 107 K CB 1.756 34.274 32.500 0.030 0.000 1.161 107 K HN 0.011 nan 8.250 nan 0.000 0.425 108 L N 2.204 123.459 121.223 0.054 0.000 2.362 108 L HA 0.563 4.907 4.340 0.007 0.000 0.275 108 L C 0.594 177.494 176.870 0.049 0.000 0.998 108 L CA -0.881 53.992 54.840 0.055 0.000 0.820 108 L CB 1.949 44.043 42.059 0.057 0.000 1.270 108 L HN 0.713 nan 8.230 nan 0.000 0.415 109 G N -0.219 108.618 108.800 0.061 0.000 2.537 109 G HA2 0.176 4.140 3.960 0.007 0.000 0.297 109 G HA3 0.176 4.140 3.960 0.007 0.000 0.297 109 G C -0.465 174.483 174.900 0.080 0.000 1.310 109 G CA -0.435 44.706 45.100 0.068 0.000 1.027 109 G HN 0.607 nan 8.290 nan 0.000 0.505 110 H N -0.531 118.521 119.070 -0.029 0.000 3.119 110 H HA 0.131 4.691 4.556 0.006 0.000 0.334 110 H C -0.416 174.877 175.328 -0.058 0.000 1.042 110 H CA 1.405 57.414 56.048 -0.065 0.000 1.354 110 H CB 0.734 30.427 29.762 -0.116 0.000 1.285 110 H HN 0.354 nan 8.280 nan 0.000 0.601 111 S N 3.091 118.908 115.700 0.194 0.000 2.592 111 S HA 0.157 4.631 4.470 0.007 0.000 0.275 111 S C 0.429 175.105 174.600 0.126 0.000 1.169 111 S CA -0.735 57.592 58.200 0.212 0.000 0.958 111 S CB 0.483 63.771 63.200 0.147 0.000 1.095 111 S HN 0.732 nan 8.310 nan 0.000 0.471 112 H N 2.624 121.877 119.070 0.305 0.000 2.518 112 H HA -0.002 4.558 4.556 0.007 0.000 0.289 112 H C 1.955 177.315 175.328 0.052 0.000 1.051 112 H CA 1.391 57.549 56.048 0.183 0.000 1.280 112 H CB 0.057 29.879 29.762 0.101 0.000 1.380 112 H HN 0.482 nan 8.280 nan 0.000 0.566 113 S N 0.480 116.247 115.700 0.112 0.000 2.368 113 S HA -0.159 4.314 4.470 0.007 0.000 0.225 113 S C 2.470 177.036 174.600 -0.057 0.000 1.030 113 S CA 1.363 59.565 58.200 0.004 0.000 0.999 113 S CB -0.085 63.162 63.200 0.077 0.000 0.844 113 S HN 0.636 nan 8.310 nan 0.000 0.459 114 S N 0.981 116.688 115.700 0.011 0.000 2.370 114 S HA -0.193 4.281 4.470 0.007 0.000 0.226 114 S C 1.768 176.370 174.600 0.003 0.000 1.033 114 S CA 1.377 59.579 58.200 0.003 0.000 1.011 114 S CB -0.907 62.384 63.200 0.152 0.000 0.852 114 S HN 0.616 nan 8.310 nan 0.000 0.457 115 Y N 2.508 122.771 120.300 -0.061 0.000 2.224 115 Y HA 0.001 4.555 4.550 0.006 0.000 0.289 115 Y C 1.841 177.661 175.900 -0.133 0.000 1.146 115 Y CA 0.523 58.591 58.100 -0.055 0.000 1.182 115 Y CB -0.735 37.734 38.460 0.015 0.000 0.983 115 Y HN 0.198 nan 8.280 nan 0.000 0.524 116 I N -0.168 120.225 120.570 -0.295 0.000 2.163 116 I HA -0.370 3.804 4.170 0.007 0.000 0.243 116 I C 2.580 178.338 176.117 -0.598 0.000 1.085 116 I CA 1.809 62.816 61.300 -0.487 0.000 1.347 116 I CB -0.700 37.038 38.000 -0.436 0.000 1.044 116 I HN 0.278 nan 8.210 nan 0.000 0.408 117 H N 0.542 119.250 119.070 -0.604 0.000 2.387 117 H HA -0.170 4.391 4.556 0.008 0.000 0.299 117 H C 2.224 176.919 175.328 -1.054 0.000 1.090 117 H CA 1.513 57.051 56.048 -0.849 0.000 1.332 117 H CB -0.104 29.051 29.762 -1.011 0.000 1.386 117 H HN 0.350 nan 8.280 nan 0.000 0.516 118 K N 1.305 121.393 120.400 -0.519 0.000 2.097 118 K HA -0.076 4.248 4.320 0.007 0.000 0.205 118 K C 2.231 178.687 176.600 -0.238 0.000 1.050 118 K CA 0.569 56.675 56.287 -0.301 0.000 0.938 118 K CB -0.052 32.459 32.500 0.019 0.000 0.718 118 K HN 0.185 nan 8.250 nan 0.000 0.442 119 L N 0.963 121.975 121.223 -0.352 0.000 2.127 119 L HA -0.182 4.162 4.340 0.007 0.000 0.211 119 L C 2.396 179.130 176.870 -0.228 0.000 1.089 119 L CA 1.018 55.679 54.840 -0.298 0.000 0.757 119 L CB -0.311 41.483 42.059 -0.442 0.000 0.899 119 L HN 0.217 nan 8.230 nan 0.000 0.434 120 I N -1.341 119.034 120.570 -0.326 0.000 2.286 120 I HA -0.240 3.934 4.170 0.007 0.000 0.245 120 I C 2.316 178.418 176.117 -0.025 0.000 1.104 120 I CA 0.885 62.049 61.300 -0.226 0.000 1.397 120 I CB -0.205 37.599 38.000 -0.326 0.000 1.072 120 I HN 0.075 nan 8.210 nan 0.000 0.417 121 F N 1.572 121.488 119.950 -0.056 0.000 2.126 121 F HA -0.202 4.328 4.527 0.005 0.000 0.299 121 F C 2.495 178.293 175.800 -0.003 0.000 1.096 121 F CA 1.156 59.148 58.000 -0.013 0.000 1.255 121 F CB -1.152 37.859 39.000 0.019 0.000 0.997 121 F HN 0.153 nan 8.300 nan 0.000 0.479 122 E N 0.225 120.530 120.200 0.175 0.000 2.028 122 E HA -0.187 4.167 4.350 0.007 0.000 0.191 122 E C 2.146 178.781 176.600 0.058 0.000 0.988 122 E CA 1.209 57.668 56.400 0.098 0.000 0.799 122 E CB -0.247 29.489 29.700 0.060 0.000 0.755 122 E HN 0.361 nan 8.360 nan 0.000 0.447 123 K N 0.628 121.041 120.400 0.022 0.000 2.147 123 K HA -0.111 4.213 4.320 0.007 0.000 0.205 123 K C 2.135 178.747 176.600 0.020 0.000 1.049 123 K CA 1.476 57.766 56.287 0.005 0.000 0.936 123 K CB -0.025 32.456 32.500 -0.031 0.000 0.722 123 K HN 0.160 nan 8.250 nan 0.000 0.446 124 V N -2.208 117.732 119.914 0.043 0.000 3.647 124 V HA 0.322 4.446 4.120 0.007 0.000 0.279 124 V C 0.587 176.719 176.094 0.062 0.000 1.314 124 V CA 0.350 62.679 62.300 0.048 0.000 1.125 124 V CB -0.355 31.501 31.823 0.055 0.000 0.907 124 V HN 0.364 nan 8.190 nan 0.000 0.434 125 G N 1.364 110.206 108.800 0.070 0.000 2.333 125 G HA2 -0.210 3.753 3.960 0.007 0.000 0.296 125 G HA3 -0.210 3.753 3.960 0.007 0.000 0.296 125 G C -0.229 174.709 174.900 0.063 0.000 1.059 125 G CA 0.550 45.688 45.100 0.063 0.000 1.050 125 G HN 0.619 nan 8.290 nan 0.000 0.508 126 I N -0.203 120.416 120.570 0.082 0.000 2.377 126 I HA 0.313 4.487 4.170 0.007 0.000 0.293 126 I C 0.598 176.680 176.117 -0.059 0.000 0.987 126 I CA -0.784 60.528 61.300 0.019 0.000 1.185 126 I CB 1.840 39.855 38.000 0.024 0.000 1.341 126 I HN 0.081 nan 8.210 nan 0.000 0.455 127 K N 5.044 125.404 120.400 -0.068 0.000 2.273 127 K HA 0.556 4.879 4.320 0.007 0.000 0.287 127 K C -0.337 176.160 176.600 -0.172 0.000 1.089 127 K CA -0.114 56.126 56.287 -0.079 0.000 0.909 127 K CB 0.888 33.370 32.500 -0.031 0.000 1.123 127 K HN 0.922 nan 8.250 nan 0.000 0.473 128 G N 3.621 112.244 108.800 -0.294 0.000 2.646 128 G HA2 0.510 4.474 3.960 0.007 0.000 0.291 128 G HA3 0.510 4.474 3.960 0.007 0.000 0.291 128 G C -1.287 173.548 174.900 -0.108 0.000 1.445 128 G CA -0.879 43.971 45.100 -0.415 0.000 0.814 128 G HN 0.628 nan 8.290 nan 0.000 0.495 129 I N -2.090 118.593 120.570 0.187 0.000 2.934 129 I HA 0.865 5.038 4.170 0.007 0.000 0.306 129 I C -1.838 174.627 176.117 0.581 0.000 1.110 129 I CA -1.525 60.021 61.300 0.410 0.000 1.019 129 I CB 2.849 40.975 38.000 0.210 0.000 1.227 129 I HN 0.510 nan 8.210 nan 0.000 0.434 130 Y N 3.253 123.747 120.300 0.325 0.000 2.322 130 Y HA 0.534 5.090 4.550 0.010 0.000 0.324 130 Y C -1.325 174.545 175.900 -0.051 0.000 1.027 130 Y CA -0.471 57.715 58.100 0.143 0.000 1.179 130 Y CB 1.316 39.801 38.460 0.041 0.000 1.136 130 Y HN 0.647 nan 8.280 nan 0.000 0.449 131 N N 4.766 123.208 118.700 -0.429 0.000 2.335 131 N HA 0.524 5.268 4.740 0.007 0.000 0.304 131 N C -1.419 173.545 175.510 -0.910 0.000 1.135 131 N CA -0.631 52.059 53.050 -0.599 0.000 0.817 131 N CB 2.100 40.106 38.487 -0.803 0.000 1.294 131 N HN 0.611 nan 8.380 nan 0.000 0.497 132 L N 1.639 122.534 121.223 -0.547 0.000 2.290 132 L HA 0.445 4.789 4.340 0.007 0.000 0.284 132 L C -0.683 175.930 176.870 -0.428 0.000 1.078 132 L CA -0.308 54.301 54.840 -0.385 0.000 0.815 132 L CB 0.023 42.005 42.059 -0.128 0.000 1.162 132 L HN 0.297 nan 8.230 nan 0.000 0.435 133 F N 1.383 121.342 119.950 0.015 0.000 2.375 133 F HA 0.331 4.863 4.527 0.008 0.000 0.361 133 F C 0.518 176.379 175.800 0.102 0.000 1.117 133 F CA -0.881 57.162 58.000 0.072 0.000 1.037 133 F CB 1.080 40.152 39.000 0.120 0.000 1.192 133 F HN 0.444 nan 8.300 nan 0.000 0.452 134 E N 2.644 122.997 120.200 0.255 0.000 2.259 134 E HA 0.445 4.799 4.350 0.007 0.000 0.281 134 E C -0.912 175.821 176.600 0.222 0.000 1.037 134 E CA -0.326 56.200 56.400 0.209 0.000 0.854 134 E CB 1.580 31.363 29.700 0.138 0.000 1.051 134 E HN 0.270 nan 8.360 nan 0.000 0.409 135 V N 6.115 126.184 119.914 0.258 0.000 2.482 135 V HA 0.277 4.401 4.120 0.007 0.000 0.295 135 V C -2.183 174.072 176.094 0.268 0.000 1.026 135 V CA -1.970 60.465 62.300 0.226 0.000 0.856 135 V CB 1.772 33.717 31.823 0.204 0.000 1.001 135 V HN 0.614 nan 8.190 nan 0.000 0.424 136 P HA 0.254 nan 4.420 nan 0.000 0.272 136 P C 0.503 177.924 177.300 0.203 0.000 1.223 136 P CA -0.316 62.890 63.100 0.177 0.000 0.784 136 P CB 1.205 32.965 31.700 0.101 0.000 0.923 137 K N 1.179 121.725 120.400 0.243 0.000 2.074 137 K HA -0.201 4.123 4.320 0.007 0.000 0.209 137 K C 1.473 178.136 176.600 0.105 0.000 1.048 137 K CA 1.983 58.425 56.287 0.259 0.000 0.926 137 K CB -0.215 32.412 32.500 0.212 0.000 0.713 137 K HN 0.518 nan 8.250 nan 0.000 0.444 138 E N 0.650 120.893 120.200 0.072 0.000 2.478 138 E HA -0.075 4.279 4.350 0.007 0.000 0.198 138 E C 0.697 177.300 176.600 0.005 0.000 1.046 138 E CA 0.770 57.191 56.400 0.034 0.000 0.870 138 E CB 0.168 29.887 29.700 0.031 0.000 0.818 138 E HN 0.126 nan 8.360 nan 0.000 0.527 139 K N 0.195 120.593 120.400 -0.004 0.000 2.455 139 K HA 0.180 4.504 4.320 0.007 0.000 0.206 139 K C 1.133 177.690 176.600 -0.072 0.000 1.027 139 K CA -0.187 56.084 56.287 -0.028 0.000 1.113 139 K CB 0.535 33.028 32.500 -0.012 0.000 0.850 139 K HN 0.096 nan 8.250 nan 0.000 0.503 140 L N 1.910 123.047 121.223 -0.143 0.000 2.083 140 L HA -0.106 4.238 4.340 0.007 0.000 0.209 140 L C 2.195 178.994 176.870 -0.117 0.000 1.083 140 L CA 1.938 56.628 54.840 -0.251 0.000 0.752 140 L CB -0.154 41.613 42.059 -0.487 0.000 0.899 140 L HN 0.027 nan 8.230 nan 0.000 0.433 141 K N -0.275 120.079 120.400 -0.078 0.000 2.031 141 K HA -0.161 4.163 4.320 0.007 0.000 0.205 141 K C 1.920 178.507 176.600 -0.021 0.000 1.049 141 K CA 1.623 57.888 56.287 -0.037 0.000 0.939 141 K CB 0.019 32.504 32.500 -0.026 0.000 0.717 141 K HN 0.403 nan 8.250 nan 0.000 0.438 142 E N 0.495 120.674 120.200 -0.034 0.000 2.085 142 E HA -0.147 4.207 4.350 0.007 0.000 0.194 142 E C 1.988 178.550 176.600 -0.064 0.000 0.994 142 E CA 1.907 58.281 56.400 -0.043 0.000 0.801 142 E CB -0.190 29.480 29.700 -0.049 0.000 0.743 142 E HN 0.228 nan 8.360 nan 0.000 0.453 143 S N 0.401 116.065 115.700 -0.060 0.000 2.356 143 S HA -0.141 4.333 4.470 0.007 0.000 0.223 143 S C 2.233 176.853 174.600 0.034 0.000 1.032 143 S CA 1.080 59.223 58.200 -0.095 0.000 1.005 143 S CB -0.513 62.682 63.200 -0.008 0.000 0.867 143 S HN 0.056 nan 8.310 nan 0.000 0.449 144 V N 2.549 122.568 119.914 0.175 0.000 2.324 144 V HA -0.252 3.872 4.120 0.007 0.000 0.250 144 V C 2.384 178.616 176.094 0.230 0.000 1.060 144 V CA 2.286 64.769 62.300 0.304 0.000 1.042 144 V CB -0.808 31.110 31.823 0.159 0.000 0.650 144 V HN 0.450 nan 8.190 nan 0.000 0.450 145 D N -0.485 119.968 120.400 0.089 0.000 2.144 145 D HA -0.151 4.493 4.640 0.007 0.000 0.199 145 D C 2.178 178.477 176.300 -0.002 0.000 0.984 145 D CA 1.787 55.821 54.000 0.057 0.000 0.834 145 D CB -0.096 40.711 40.800 0.012 0.000 0.955 145 D HN 0.418 nan 8.370 nan 0.000 0.465 146 T N -0.584 113.904 114.554 -0.109 0.000 2.821 146 T HA -0.109 4.245 4.350 0.007 0.000 0.267 146 T C 1.572 176.102 174.700 -0.282 0.000 1.046 146 T CA 0.754 62.714 62.100 -0.234 0.000 1.139 146 T CB -0.460 68.182 68.868 -0.378 0.000 0.871 146 T HN 0.127 nan 8.240 nan 0.000 0.454 147 F N 1.564 121.413 119.950 -0.169 0.000 2.161 147 F HA -0.011 4.515 4.527 -0.002 0.000 0.300 147 F C 2.372 177.939 175.800 -0.389 0.000 1.089 147 F CA 0.951 58.749 58.000 -0.337 0.000 1.282 147 F CB -0.341 38.459 39.000 -0.333 0.000 1.010 147 F HN 0.053 nan 8.300 nan 0.000 0.485 148 K N 0.495 120.964 120.400 0.114 0.000 2.057 148 K HA -0.138 4.185 4.320 0.007 0.000 0.206 148 K C 2.044 178.644 176.600 -0.001 0.000 1.050 148 K CA 1.292 57.681 56.287 0.170 0.000 0.935 148 K CB -0.283 32.418 32.500 0.334 0.000 0.715 148 K HN 0.205 nan 8.250 nan 0.000 0.439 149 I N 1.537 122.084 120.570 -0.037 0.000 2.226 149 I HA -0.251 3.923 4.170 0.007 0.000 0.245 149 I C 2.005 178.056 176.117 -0.109 0.000 1.100 149 I CA 1.086 62.345 61.300 -0.069 0.000 1.374 149 I CB -0.248 37.706 38.000 -0.077 0.000 1.057 149 I HN 0.267 nan 8.210 nan 0.000 0.413 150 I N -1.565 118.908 120.570 -0.162 0.000 3.680 150 I HA 0.046 4.220 4.170 0.007 0.000 0.306 150 I C 0.110 176.116 176.117 -0.185 0.000 1.260 150 I CA 0.113 61.311 61.300 -0.170 0.000 1.201 150 I CB -0.203 37.675 38.000 -0.203 0.000 1.009 150 I HN 0.128 nan 8.210 nan 0.000 0.467 151 K N 0.377 120.660 120.400 -0.196 0.000 3.117 151 K HA -0.212 4.112 4.320 0.007 0.000 0.269 151 K C 0.254 176.644 176.600 -0.350 0.000 1.098 151 K CA 0.720 56.879 56.287 -0.214 0.000 0.785 151 K CB -2.941 29.477 32.500 -0.136 0.000 1.242 151 K HN 0.672 nan 8.250 nan 0.000 0.491 152 C N 0.772 119.752 119.300 -0.534 0.000 2.275 152 C HA 0.029 4.493 4.460 0.007 0.000 0.391 152 C C 2.394 176.972 174.990 -0.687 0.000 1.503 152 C CA 0.961 59.562 59.018 -0.695 0.000 1.502 152 C CB -0.470 26.590 27.740 -1.133 0.000 2.529 152 C HN 0.686 nan 8.230 nan 0.000 0.588 153 G N 3.695 112.056 108.800 -0.732 0.000 2.471 153 G HA2 0.428 4.392 3.960 0.007 0.000 0.219 153 G HA3 0.428 4.392 3.960 0.007 0.000 0.219 153 G C 0.673 175.256 174.900 -0.528 0.000 1.125 153 G CA 0.964 45.599 45.100 -0.776 0.000 0.775 153 G HN 1.836 nan 8.290 nan 0.000 0.548 154 G N -1.272 107.124 108.800 -0.674 0.000 2.322 154 G HA2 0.362 4.326 3.960 0.007 0.000 0.289 154 G HA3 0.362 4.326 3.960 0.007 0.000 0.289 154 G C -1.526 172.758 174.900 -1.028 0.000 1.687 154 G CA -0.988 43.455 45.100 -1.095 0.000 0.944 154 G HN 0.301 nan 8.290 nan 0.000 0.718 155 L N 1.169 122.204 121.223 -0.313 0.000 2.386 155 L HA 0.466 4.810 4.340 0.007 0.000 0.271 155 L C 0.201 177.324 176.870 0.421 0.000 0.993 155 L CA -0.999 53.815 54.840 -0.043 0.000 0.819 155 L CB 2.329 44.374 42.059 -0.022 0.000 1.294 155 L HN 0.601 nan 8.230 nan 0.000 0.414 156 N N 0.722 119.688 118.700 0.443 0.000 2.515 156 N HA 0.507 5.250 4.740 0.007 0.000 0.279 156 N C -1.102 174.566 175.510 0.263 0.000 1.164 156 N CA -0.469 52.843 53.050 0.437 0.000 0.982 156 N CB 1.895 40.670 38.487 0.480 0.000 1.170 156 N HN 0.158 nan 8.380 nan 0.000 0.474 157 V N 0.536 120.597 119.914 0.245 0.000 2.540 157 V HA 0.462 4.586 4.120 0.007 0.000 0.302 157 V C 0.298 176.509 176.094 0.196 0.000 1.035 157 V CA -0.535 61.896 62.300 0.218 0.000 0.873 157 V CB 1.592 33.538 31.823 0.205 0.000 0.992 157 V HN 0.725 nan 8.190 nan 0.000 0.428 158 T N 3.412 118.074 114.554 0.180 0.000 2.644 158 T HA 0.573 4.927 4.350 0.007 0.000 0.253 158 T C -0.358 174.368 174.700 0.043 0.000 0.910 158 T CA -0.623 61.547 62.100 0.116 0.000 1.066 158 T CB 1.057 69.989 68.868 0.106 0.000 1.484 158 T HN 0.300 nan 8.240 nan 0.000 0.560 159 I N 3.275 123.831 120.570 -0.024 0.000 2.634 159 I HA 0.259 4.433 4.170 0.007 0.000 0.284 159 I C -1.687 174.224 176.117 -0.344 0.000 1.124 159 I CA -2.048 59.178 61.300 -0.123 0.000 1.417 159 I CB 0.967 38.921 38.000 -0.077 0.000 1.396 159 I HN 0.466 nan 8.210 nan 0.000 0.571 160 P HA 0.199 nan 4.420 nan 0.000 0.221 160 P C -0.461 176.711 177.300 -0.215 0.000 1.854 160 P CA 0.081 62.969 63.100 -0.353 0.000 0.985 160 P CB -0.082 31.450 31.700 -0.279 0.000 1.711 161 Y N -0.692 119.642 120.300 0.057 0.000 2.557 161 Y HA 0.297 4.857 4.550 0.016 0.000 0.247 161 Y C 1.901 177.833 175.900 0.053 0.000 1.164 161 Y CA -0.722 57.412 58.100 0.055 0.000 1.218 161 Y CB 0.137 38.636 38.460 0.066 0.000 1.210 161 Y HN -0.062 nan 8.280 nan 0.000 0.529 162 K N -0.264 120.240 120.400 0.173 0.000 2.217 162 K HA -0.024 4.300 4.320 0.007 0.000 0.202 162 K C 1.501 178.160 176.600 0.097 0.000 1.051 162 K CA 1.279 57.644 56.287 0.129 0.000 0.952 162 K CB 0.155 32.716 32.500 0.101 0.000 0.736 162 K HN 0.161 nan 8.250 nan 0.000 0.453 163 V N 1.031 120.999 119.914 0.091 0.000 2.492 163 V HA -0.088 4.036 4.120 0.007 0.000 0.241 163 V C 1.994 178.130 176.094 0.069 0.000 1.041 163 V CA 1.059 63.398 62.300 0.064 0.000 1.057 163 V CB -0.145 31.709 31.823 0.051 0.000 0.711 163 V HN 0.147 nan 8.190 nan 0.000 0.468 164 E N 0.390 120.653 120.200 0.105 0.000 2.118 164 E HA -0.195 4.159 4.350 0.007 0.000 0.195 164 E C 2.269 178.904 176.600 0.058 0.000 0.992 164 E CA 1.297 57.753 56.400 0.094 0.000 0.804 164 E CB -0.621 29.172 29.700 0.155 0.000 0.741 164 E HN 0.411 nan 8.360 nan 0.000 0.458 165 V N 1.150 121.106 119.914 0.071 0.000 2.720 165 V HA -0.227 3.897 4.120 0.007 0.000 0.256 165 V C 2.103 178.201 176.094 0.007 0.000 1.082 165 V CA 1.164 63.481 62.300 0.028 0.000 1.101 165 V CB -0.393 31.462 31.823 0.053 0.000 0.693 165 V HN 0.257 nan 8.190 nan 0.000 0.479 166 M N -0.928 118.678 119.600 0.010 0.000 2.279 166 M HA -0.210 4.273 4.480 0.007 0.000 0.264 166 M C 2.033 178.321 176.300 -0.020 0.000 1.062 166 M CA 1.732 57.022 55.300 -0.017 0.000 1.099 166 M CB -0.425 32.166 32.600 -0.015 0.000 1.394 166 M HN 0.214 nan 8.290 nan 0.000 0.426 167 K N 0.131 120.528 120.400 -0.006 0.000 2.360 167 K HA -0.137 4.187 4.320 0.007 0.000 0.201 167 K C 1.402 178.000 176.600 -0.003 0.000 1.046 167 K CA 0.801 57.085 56.287 -0.004 0.000 0.940 167 K CB 0.044 32.545 32.500 0.002 0.000 0.748 167 K HN 0.295 nan 8.250 nan 0.000 0.465 168 E N -0.026 120.169 120.200 -0.009 0.000 2.472 168 E HA 0.095 4.449 4.350 0.007 0.000 0.196 168 E C 0.161 176.761 176.600 0.000 0.000 1.033 168 E CA 0.230 56.630 56.400 -0.000 0.000 0.886 168 E CB 0.410 30.108 29.700 -0.004 0.000 0.944 168 E HN 0.250 nan 8.360 nan 0.000 0.492 169 L N 1.137 122.341 121.223 -0.032 0.000 2.322 169 L HA 0.255 4.599 4.340 0.007 0.000 0.279 169 L C 1.152 177.990 176.870 -0.053 0.000 1.036 169 L CA -0.838 53.951 54.840 -0.085 0.000 0.807 169 L CB 0.690 42.647 42.059 -0.170 0.000 1.226 169 L HN 0.036 nan 8.230 nan 0.000 0.433 170 Y N -0.178 120.093 120.300 -0.048 0.000 2.517 170 Y HA 0.327 4.880 4.550 0.004 0.000 0.281 170 Y C 0.491 176.362 175.900 -0.049 0.000 1.125 170 Y CA -0.249 57.829 58.100 -0.036 0.000 1.283 170 Y CB 0.255 38.702 38.460 -0.021 0.000 1.042 170 Y HN 0.629 nan 8.280 nan 0.000 0.547 171 E N 0.361 120.164 120.200 -0.662 0.000 2.412 171 E HA 0.624 4.978 4.350 0.007 0.000 0.279 171 E C -1.920 174.395 176.600 -0.475 0.000 0.984 171 E CA -0.908 55.197 56.400 -0.492 0.000 0.788 171 E CB 2.103 31.446 29.700 -0.594 0.000 1.277 171 E HN 0.198 nan 8.360 nan 0.000 0.455 172 I N 2.363 122.707 120.570 -0.376 0.000 2.644 172 I HA 0.185 4.359 4.170 0.007 0.000 0.291 172 I C 0.015 175.897 176.117 -0.392 0.000 1.180 172 I CA -0.854 60.206 61.300 -0.400 0.000 1.040 172 I CB 2.116 39.969 38.000 -0.243 0.000 1.255 172 I HN 0.623 nan 8.210 nan 0.000 0.422 173 S N 3.404 118.780 115.700 -0.540 0.000 2.572 173 S HA 0.021 4.495 4.470 0.007 0.000 0.267 173 S C 1.069 175.554 174.600 -0.193 0.000 1.361 173 S CA 0.072 58.064 58.200 -0.346 0.000 1.009 173 S CB 1.325 64.355 63.200 -0.284 0.000 0.888 173 S HN 0.866 nan 8.310 nan 0.000 0.553 174 E N 1.251 121.374 120.200 -0.128 0.000 2.017 174 E HA -0.235 4.119 4.350 0.007 0.000 0.193 174 E C 1.811 178.342 176.600 -0.115 0.000 0.997 174 E CA 1.377 57.718 56.400 -0.099 0.000 0.804 174 E CB -0.296 29.362 29.700 -0.069 0.000 0.757 174 E HN 0.642 nan 8.360 nan 0.000 0.448 175 K N 0.559 120.869 120.400 -0.149 0.000 2.052 175 K HA -0.209 4.115 4.320 0.007 0.000 0.215 175 K C 1.898 178.410 176.600 -0.147 0.000 1.053 175 K CA 1.955 58.106 56.287 -0.227 0.000 0.934 175 K CB -0.793 31.492 32.500 -0.358 0.000 0.717 175 K HN 0.310 nan 8.250 nan 0.000 0.450 176 A N 0.197 122.951 122.820 -0.111 0.000 1.930 176 A HA -0.142 4.182 4.320 0.007 0.000 0.217 176 A C 2.196 179.745 177.584 -0.058 0.000 1.175 176 A CA 1.535 53.532 52.037 -0.067 0.000 0.627 176 A CB -0.475 18.477 19.000 -0.080 0.000 0.815 176 A HN 0.294 nan 8.150 nan 0.000 0.443 177 R N 0.033 120.484 120.500 -0.082 0.000 2.083 177 R HA -0.157 4.187 4.340 0.007 0.000 0.237 177 R C 2.043 178.323 176.300 -0.034 0.000 1.137 177 R CA 1.941 58.004 56.100 -0.062 0.000 0.951 177 R CB -0.241 30.015 30.300 -0.072 0.000 0.851 177 R HN 0.526 nan 8.270 nan 0.000 0.434 178 K N -0.039 120.339 120.400 -0.036 0.000 2.057 178 K HA -0.076 4.248 4.320 0.007 0.000 0.206 178 K C 2.130 178.747 176.600 0.030 0.000 1.050 178 K CA 1.255 57.536 56.287 -0.010 0.000 0.935 178 K CB -0.072 32.412 32.500 -0.026 0.000 0.715 178 K HN 0.234 nan 8.250 nan 0.000 0.439 179 I N 0.055 120.642 120.570 0.028 0.000 2.394 179 I HA -0.122 4.052 4.170 0.007 0.000 0.251 179 I C 1.268 177.429 176.117 0.074 0.000 1.136 179 I CA 1.064 62.410 61.300 0.077 0.000 1.425 179 I CB -0.229 37.820 38.000 0.081 0.000 1.079 179 I HN 0.434 nan 8.210 nan 0.000 0.425 180 G N 1.216 110.039 108.800 0.038 0.000 2.137 180 G HA2 -0.063 3.901 3.960 0.007 0.000 0.237 180 G HA3 -0.063 3.901 3.960 0.007 0.000 0.237 180 G C 0.077 174.998 174.900 0.035 0.000 1.002 180 G CA 0.018 45.137 45.100 0.031 0.000 0.702 180 G HN 0.797 nan 8.290 nan 0.000 0.515 181 A N -1.549 121.294 122.820 0.039 0.000 2.577 181 A HA 0.799 5.123 4.320 0.007 0.000 0.297 181 A C -0.923 176.693 177.584 0.053 0.000 1.060 181 A CA -0.028 52.040 52.037 0.052 0.000 0.697 181 A CB 1.891 20.933 19.000 0.069 0.000 1.281 181 A HN 1.383 nan 8.150 nan 0.000 0.402 182 V N 2.948 122.899 119.914 0.062 0.000 2.448 182 V HA 0.404 4.528 4.120 0.007 0.000 0.295 182 V C 0.223 176.386 176.094 0.114 0.000 1.025 182 V CA -0.193 62.150 62.300 0.071 0.000 0.859 182 V CB 1.773 33.618 31.823 0.037 0.000 0.988 182 V HN 1.035 nan 8.190 nan 0.000 0.431 183 N N 1.854 120.639 118.700 0.141 0.000 2.177 183 N HA 0.102 4.845 4.740 0.007 0.000 0.218 183 N C -0.088 175.555 175.510 0.221 0.000 1.182 183 N CA -0.233 52.919 53.050 0.170 0.000 0.882 183 N CB 1.216 39.797 38.487 0.157 0.000 1.052 183 N HN 0.511 nan 8.380 nan 0.000 0.519 184 T N 1.285 115.985 114.554 0.243 0.000 2.971 184 T HA 0.499 4.853 4.350 0.007 0.000 0.304 184 T C -0.873 174.059 174.700 0.387 0.000 1.038 184 T CA -0.580 61.722 62.100 0.337 0.000 1.007 184 T CB 1.852 70.846 68.868 0.210 0.000 1.055 184 T HN 0.026 nan 8.240 nan 0.000 0.451 185 L N 2.728 124.225 121.223 0.455 0.000 2.356 185 L HA 0.615 4.959 4.340 0.007 0.000 0.277 185 L C -0.055 177.011 176.870 0.326 0.000 0.996 185 L CA -0.940 54.038 54.840 0.229 0.000 0.822 185 L CB 1.990 44.017 42.059 -0.052 0.000 1.256 185 L HN 0.381 nan 8.230 nan 0.000 0.413 186 K N 2.944 123.492 120.400 0.247 0.000 2.235 186 K HA 0.530 4.854 4.320 0.007 0.000 0.266 186 K C -1.353 175.270 176.600 0.039 0.000 0.980 186 K CA -0.507 55.971 56.287 0.320 0.000 0.849 186 K CB 1.042 33.780 32.500 0.396 0.000 1.098 186 K HN 0.282 nan 8.250 nan 0.000 0.445 187 F N 2.284 122.345 119.950 0.184 0.000 2.408 187 F HA 0.259 4.786 4.527 0.000 0.000 0.344 187 F C 0.852 176.744 175.800 0.153 0.000 1.112 187 F CA 0.115 58.197 58.000 0.137 0.000 1.096 187 F CB 1.722 40.749 39.000 0.046 0.000 1.129 187 F HN 0.620 nan 8.300 nan 0.000 0.486 188 S N 1.910 117.791 115.700 0.302 0.000 2.819 188 S HA 0.712 5.186 4.470 0.007 0.000 0.299 188 S C 1.073 175.766 174.600 0.155 0.000 1.192 188 S CA -0.307 58.027 58.200 0.223 0.000 0.847 188 S CB 1.085 64.417 63.200 0.219 0.000 1.224 188 S HN 0.693 nan 8.310 nan 0.000 0.537 189 R N 1.006 121.561 120.500 0.091 0.000 2.136 189 R HA -0.173 4.171 4.340 0.007 0.000 0.242 189 R C 1.947 178.227 176.300 -0.034 0.000 1.131 189 R CA 2.849 58.966 56.100 0.028 0.000 0.937 189 R CB -2.519 27.787 30.300 0.010 0.000 0.863 189 R HN 0.912 nan 8.270 nan 0.000 0.435 190 E N -0.733 119.389 120.200 -0.129 0.000 2.130 190 E HA 0.079 4.433 4.350 0.007 0.000 0.196 190 E C 1.322 177.759 176.600 -0.273 0.000 0.998 190 E CA 0.866 57.039 56.400 -0.379 0.000 0.806 190 E CB -0.112 29.002 29.700 -0.977 0.000 0.738 190 E HN 0.823 nan 8.360 nan 0.000 0.459 191 G N 0.455 109.251 108.800 -0.006 0.000 2.292 191 G HA2 0.087 4.051 3.960 0.007 0.000 0.194 191 G HA3 0.087 4.051 3.960 0.007 0.000 0.194 191 G C -1.437 173.664 174.900 0.334 0.000 1.329 191 G CA -0.660 44.548 45.100 0.181 0.000 1.100 191 G HN 0.052 nan 8.290 nan 0.000 0.470 192 I N 1.875 122.603 120.570 0.264 0.000 2.433 192 I HA 0.599 4.773 4.170 0.007 0.000 0.292 192 I C 0.466 176.469 176.117 -0.191 0.000 1.001 192 I CA -0.632 60.609 61.300 -0.098 0.000 1.119 192 I CB 2.121 39.927 38.000 -0.323 0.000 1.289 192 I HN 0.758 nan 8.210 nan 0.000 0.438 193 S N 3.423 118.983 115.700 -0.233 0.000 2.715 193 S HA 0.936 5.410 4.470 0.007 0.000 0.307 193 S C -0.363 174.127 174.600 -0.184 0.000 1.119 193 S CA -0.844 57.123 58.200 -0.388 0.000 0.937 193 S CB 2.035 64.919 63.200 -0.526 0.000 1.150 193 S HN 0.800 nan 8.310 nan 0.000 0.521 194 G N -0.189 108.376 108.800 -0.391 0.000 2.542 194 G HA2 0.730 4.694 3.960 0.007 0.000 0.311 194 G HA3 0.730 4.694 3.960 0.007 0.000 0.311 194 G C -1.553 173.010 174.900 -0.563 0.000 1.298 194 G CA -0.804 44.155 45.100 -0.235 0.000 0.973 194 G HN 0.506 nan 8.290 nan 0.000 0.487 195 F N -0.112 119.829 119.950 -0.014 0.000 2.706 195 F HA 0.566 5.096 4.527 0.006 0.000 0.328 195 F C -0.039 175.768 175.800 0.012 0.000 1.123 195 F CA -1.200 56.793 58.000 -0.013 0.000 0.978 195 F CB 2.550 41.540 39.000 -0.017 0.000 1.404 195 F HN 0.346 nan 8.300 nan 0.000 0.497 196 N N 0.109 118.942 118.700 0.222 0.000 2.549 196 N HA 0.166 4.910 4.740 0.007 0.000 0.281 196 N C -0.310 175.306 175.510 0.175 0.000 1.084 196 N CA -0.034 53.114 53.050 0.163 0.000 0.862 196 N CB 1.651 40.207 38.487 0.115 0.000 1.333 196 N HN 0.780 nan 8.380 nan 0.000 0.523 197 T N -0.916 113.722 114.554 0.140 0.000 3.069 197 T HA 0.130 4.484 4.350 0.007 0.000 0.252 197 T C 0.746 175.513 174.700 0.111 0.000 1.053 197 T CA 0.072 62.234 62.100 0.103 0.000 0.964 197 T CB 0.331 69.200 68.868 0.001 0.000 1.005 197 T HN 0.179 nan 8.240 nan 0.000 0.532 198 D N 1.201 121.680 120.400 0.133 0.000 2.097 198 D HA -0.112 4.532 4.640 0.007 0.000 0.195 198 D C 1.488 177.881 176.300 0.155 0.000 0.989 198 D CA 1.219 55.293 54.000 0.123 0.000 0.827 198 D CB -0.422 40.442 40.800 0.106 0.000 0.966 198 D HN 0.512 nan 8.370 nan 0.000 0.456 199 Y N 1.495 121.843 120.300 0.080 0.000 2.151 199 Y HA -0.226 4.327 4.550 0.006 0.000 0.284 199 Y C 2.265 178.231 175.900 0.110 0.000 1.166 199 Y CA 1.522 59.693 58.100 0.119 0.000 1.163 199 Y CB -0.210 38.337 38.460 0.145 0.000 0.974 199 Y HN -0.072 nan 8.280 nan 0.000 0.511 200 I N -0.640 120.109 120.570 0.300 0.000 2.286 200 I HA -0.185 3.989 4.170 0.007 0.000 0.245 200 I C 2.670 178.806 176.117 0.031 0.000 1.104 200 I CA 1.162 62.575 61.300 0.188 0.000 1.397 200 I CB -1.130 36.964 38.000 0.157 0.000 1.072 200 I HN 0.359 nan 8.210 nan 0.000 0.417 201 G N 1.006 109.825 108.800 0.031 0.000 2.440 201 G HA2 -0.318 3.646 3.960 0.007 0.000 0.218 201 G HA3 -0.318 3.646 3.960 0.007 0.000 0.218 201 G C 1.611 176.501 174.900 -0.017 0.000 1.154 201 G CA 0.523 45.619 45.100 -0.006 0.000 0.767 201 G HN 0.299 nan 8.290 nan 0.000 0.552 202 F N 2.393 122.220 119.950 -0.205 0.000 2.113 202 F HA 0.079 4.610 4.527 0.007 0.000 0.297 202 F C 2.572 178.084 175.800 -0.479 0.000 1.103 202 F CA 1.449 59.266 58.000 -0.306 0.000 1.248 202 F CB -0.583 38.180 39.000 -0.394 0.000 0.999 202 F HN 0.106 nan 8.300 nan 0.000 0.475 203 G N 0.563 108.915 108.800 -0.747 0.000 2.442 203 G HA2 -0.233 3.731 3.960 0.007 0.000 0.219 203 G HA3 -0.233 3.731 3.960 0.007 0.000 0.219 203 G C 1.770 176.497 174.900 -0.288 0.000 1.141 203 G CA 0.664 45.304 45.100 -0.766 0.000 0.763 203 G HN 0.241 nan 8.290 nan 0.000 0.554 204 K N -0.218 120.103 120.400 -0.132 0.000 2.155 204 K HA 0.086 4.410 4.320 0.007 0.000 0.203 204 K C 2.338 178.982 176.600 0.074 0.000 1.052 204 K CA 0.630 56.935 56.287 0.029 0.000 0.948 204 K CB -0.347 32.225 32.500 0.119 0.000 0.728 204 K HN 0.404 nan 8.250 nan 0.000 0.448 205 M N 0.905 120.531 119.600 0.043 0.000 2.099 205 M HA -0.135 4.349 4.480 0.007 0.000 0.262 205 M C 1.997 178.287 176.300 -0.017 0.000 1.067 205 M CA 1.370 56.740 55.300 0.118 0.000 1.124 205 M CB -0.044 32.588 32.600 0.054 0.000 1.353 205 M HN 0.027 nan 8.290 nan 0.000 0.410 206 L N -0.567 120.497 121.223 -0.264 0.000 1.994 206 L HA -0.216 4.128 4.340 0.007 0.000 0.208 206 L C 2.489 179.299 176.870 -0.100 0.000 1.071 206 L CA 1.544 56.257 54.840 -0.212 0.000 0.745 206 L CB -1.043 40.823 42.059 -0.322 0.000 0.892 206 L HN 0.323 nan 8.230 nan 0.000 0.431 207 S N -0.039 115.595 115.700 -0.109 0.000 2.353 207 S HA -0.257 4.217 4.470 0.007 0.000 0.222 207 S C 1.948 176.432 174.600 -0.193 0.000 1.035 207 S CA 1.795 59.934 58.200 -0.101 0.000 1.025 207 S CB -0.291 62.865 63.200 -0.074 0.000 0.902 207 S HN 0.238 nan 8.310 nan 0.000 0.440 208 K N 1.141 121.348 120.400 -0.322 0.000 2.057 208 K HA -0.001 4.323 4.320 0.007 0.000 0.207 208 K C 0.998 177.136 176.600 -0.770 0.000 1.049 208 K CA 1.374 57.256 56.287 -0.675 0.000 0.931 208 K CB -0.394 31.351 32.500 -1.259 0.000 0.714 208 K HN 0.404 nan 8.250 nan 0.000 0.440 209 F N 0.332 120.103 119.950 -0.299 0.000 2.664 209 F HA 0.284 4.815 4.527 0.006 0.000 0.301 209 F C 0.953 176.669 175.800 -0.141 0.000 1.126 209 F CA 0.318 58.194 58.000 -0.207 0.000 1.373 209 F CB -0.252 38.644 39.000 -0.173 0.000 1.042 209 F HN 0.088 nan 8.300 nan 0.000 0.535 210 R N 0.052 120.523 120.500 -0.047 0.000 3.264 210 R HA -0.146 4.198 4.340 0.007 0.000 0.251 210 R C -0.635 175.670 176.300 0.010 0.000 0.971 210 R CA 0.843 56.926 56.100 -0.029 0.000 0.658 210 R CB -3.463 26.814 30.300 -0.039 0.000 1.095 210 R HN 0.143 nan 8.270 nan 0.000 0.443 211 V N 1.599 121.520 119.914 0.012 0.000 2.348 211 V HA 0.403 4.527 4.120 0.007 0.000 0.270 211 V C 0.557 176.669 176.094 0.030 0.000 1.037 211 V CA -0.504 61.809 62.300 0.021 0.000 0.872 211 V CB 1.611 33.434 31.823 0.000 0.000 1.002 211 V HN 0.736 nan 8.190 nan 0.000 0.464 212 E N 4.070 124.296 120.200 0.043 0.000 2.366 212 E HA 0.304 4.658 4.350 0.007 0.000 0.266 212 E C 0.165 176.816 176.600 0.084 0.000 1.051 212 E CA -0.081 56.354 56.400 0.058 0.000 0.884 212 E CB 1.063 30.793 29.700 0.050 0.000 1.006 212 E HN 0.377 nan 8.360 nan 0.000 0.417 213 I N 1.822 122.452 120.570 0.101 0.000 3.739 213 I HA 0.074 4.248 4.170 0.007 0.000 0.272 213 I C 0.583 176.768 176.117 0.114 0.000 1.167 213 I CA 0.212 61.585 61.300 0.123 0.000 1.386 213 I CB -0.990 37.105 38.000 0.159 0.000 1.490 213 I HN 0.554 nan 8.210 nan 0.000 0.452 214 K N 2.369 122.836 120.400 0.112 0.000 2.530 214 K HA -0.181 4.143 4.320 0.007 0.000 0.280 214 K C 0.414 177.077 176.600 0.105 0.000 1.004 214 K CA 0.862 57.229 56.287 0.133 0.000 1.071 214 K CB 0.032 32.604 32.500 0.121 0.000 0.876 214 K HN 0.276 nan 8.250 nan 0.000 0.487 215 N N 1.542 120.311 118.700 0.116 0.000 2.863 215 N HA -0.234 4.510 4.740 0.007 0.000 0.245 215 N C -1.145 174.416 175.510 0.084 0.000 1.001 215 N CA 1.380 54.482 53.050 0.087 0.000 0.901 215 N CB -0.648 37.875 38.487 0.059 0.000 1.124 215 N HN 0.695 nan 8.380 nan 0.000 0.582 216 N N 0.075 118.833 118.700 0.098 0.000 2.482 216 N HA 0.407 5.151 4.740 0.007 0.000 0.279 216 N C -0.280 175.304 175.510 0.124 0.000 1.182 216 N CA -0.469 52.642 53.050 0.103 0.000 0.969 216 N CB 1.049 39.601 38.487 0.108 0.000 1.201 216 N HN 0.031 nan 8.380 nan 0.000 0.523 217 I N 1.587 122.241 120.570 0.140 0.000 2.322 217 I HA 0.153 4.327 4.170 0.007 0.000 0.292 217 I C -0.312 175.948 176.117 0.239 0.000 1.060 217 I CA -0.279 61.135 61.300 0.190 0.000 1.309 217 I CB 0.254 38.361 38.000 0.178 0.000 1.415 217 I HN 0.265 nan 8.210 nan 0.000 0.492 218 C N 6.375 125.812 119.300 0.228 0.000 2.322 218 C HA 0.568 5.032 4.460 0.007 0.000 0.324 218 C C 0.222 175.334 174.990 0.203 0.000 1.284 218 C CA -0.719 58.418 59.018 0.198 0.000 1.606 218 C CB 1.170 28.988 27.740 0.130 0.000 2.251 218 C HN 0.441 nan 8.230 nan 0.000 0.502 219 V N 4.545 124.555 119.914 0.161 0.000 2.378 219 V HA 0.427 4.551 4.120 0.007 0.000 0.288 219 V C -0.198 175.867 176.094 -0.048 0.000 1.016 219 V CA -0.305 62.050 62.300 0.091 0.000 0.840 219 V CB 1.582 33.452 31.823 0.080 0.000 0.994 219 V HN 0.712 nan 8.190 nan 0.000 0.431 220 V N 6.638 126.498 119.914 -0.089 0.000 2.394 220 V HA 0.460 4.584 4.120 0.007 0.000 0.282 220 V C -0.069 175.923 176.094 -0.169 0.000 1.031 220 V CA -0.575 61.630 62.300 -0.159 0.000 0.881 220 V CB 1.591 33.266 31.823 -0.247 0.000 0.982 220 V HN 0.629 nan 8.190 nan 0.000 0.451 221 L N 4.897 126.021 121.223 -0.165 0.000 2.264 221 L HA 0.808 5.152 4.340 0.007 0.000 0.289 221 L C 0.834 177.655 176.870 -0.082 0.000 1.044 221 L CA -0.052 54.710 54.840 -0.129 0.000 0.807 221 L CB 0.799 42.790 42.059 -0.114 0.000 1.192 221 L HN 0.962 nan 8.230 nan 0.000 0.425 222 G N 2.266 111.054 108.800 -0.020 0.000 2.733 222 G HA2 -0.185 3.779 3.960 0.007 0.000 0.686 222 G HA3 -0.185 3.779 3.960 0.007 0.000 0.686 222 G C 0.205 175.090 174.900 -0.025 0.000 1.373 222 G CA -0.154 44.951 45.100 0.009 0.000 0.838 222 G HN 0.839 nan 8.290 nan 0.000 0.588 223 S N 0.093 115.821 115.700 0.047 0.000 2.603 223 S HA 0.593 5.067 4.470 0.007 0.000 0.232 223 S C 1.265 175.957 174.600 0.154 0.000 1.016 223 S CA 0.988 59.269 58.200 0.134 0.000 0.976 223 S CB 0.827 64.199 63.200 0.288 0.000 0.921 223 S HN 2.006 nan 8.310 nan 0.000 0.516 224 G N 0.479 109.322 108.800 0.071 0.000 2.857 224 G HA2 0.616 4.580 3.960 0.007 0.000 0.217 224 G HA3 0.616 4.580 3.960 0.007 0.000 0.217 224 G C 0.813 175.724 174.900 0.018 0.000 1.357 224 G CA -0.200 44.932 45.100 0.054 0.000 1.033 224 G HN 0.960 nan 8.290 nan 0.000 0.571 225 G N -0.095 108.714 108.800 0.015 0.000 2.684 225 G HA2 0.060 4.024 3.960 0.007 0.000 0.332 225 G HA3 0.060 4.024 3.960 0.007 0.000 0.332 225 G C 1.380 176.284 174.900 0.006 0.000 1.306 225 G CA 1.807 46.912 45.100 0.008 0.000 1.002 225 G HN 1.852 nan 8.290 nan 0.000 0.545 226 A N 0.413 123.219 122.820 -0.023 0.000 2.327 226 A HA 0.673 4.996 4.320 0.007 0.000 0.228 226 A C 2.448 179.967 177.584 -0.108 0.000 1.275 226 A CA 1.318 53.329 52.037 -0.044 0.000 0.875 226 A CB -0.659 18.312 19.000 -0.048 0.000 0.925 226 A HN 2.060 nan 8.150 nan 0.000 0.493 227 A N 0.869 123.630 122.820 -0.099 0.000 1.948 227 A HA -0.215 4.109 4.320 0.007 0.000 0.220 227 A C 2.229 179.718 177.584 -0.158 0.000 1.177 227 A CA 1.640 53.573 52.037 -0.173 0.000 0.636 227 A CB -0.419 18.486 19.000 -0.159 0.000 0.815 227 A HN 0.601 nan 8.150 nan 0.000 0.449 228 R N -0.718 119.781 120.500 -0.002 0.000 2.083 228 R HA -0.131 4.213 4.340 0.007 0.000 0.237 228 R C 2.507 178.837 176.300 0.050 0.000 1.137 228 R CA 1.425 57.577 56.100 0.087 0.000 0.951 228 R CB -0.489 29.903 30.300 0.154 0.000 0.851 228 R HN 0.526 nan 8.270 nan 0.000 0.434 229 A N 0.520 123.361 122.820 0.034 0.000 1.929 229 A HA -0.068 4.256 4.320 0.007 0.000 0.216 229 A C 2.360 179.936 177.584 -0.014 0.000 1.176 229 A CA 1.057 53.159 52.037 0.107 0.000 0.628 229 A CB -0.383 18.692 19.000 0.125 0.000 0.816 229 A HN 0.113 nan 8.150 nan 0.000 0.444 230 V N 0.187 119.926 119.914 -0.291 0.000 2.343 230 V HA -0.262 3.862 4.120 0.007 0.000 0.247 230 V C 2.558 178.483 176.094 -0.282 0.000 1.051 230 V CA 2.027 63.951 62.300 -0.625 0.000 1.036 230 V CB -0.735 30.568 31.823 -0.867 0.000 0.654 230 V HN 0.571 nan 8.190 nan 0.000 0.451 231 L N -0.621 120.441 121.223 -0.268 0.000 2.056 231 L HA -0.196 4.148 4.340 0.007 0.000 0.207 231 L C 2.614 179.468 176.870 -0.027 0.000 1.078 231 L CA 1.512 56.151 54.840 -0.334 0.000 0.749 231 L CB -0.569 41.115 42.059 -0.626 0.000 0.901 231 L HN 0.333 nan 8.230 nan 0.000 0.433 232 Q N -0.376 119.503 119.800 0.132 0.000 2.084 232 Q HA -0.270 4.074 4.340 0.007 0.000 0.202 232 Q C 2.114 178.313 176.000 0.331 0.000 0.978 232 Q CA 1.897 57.860 55.803 0.267 0.000 0.844 232 Q CB -0.510 28.413 28.738 0.307 0.000 0.898 232 Q HN 0.485 nan 8.270 nan 0.000 0.426 233 Y N 0.095 120.510 120.300 0.192 0.000 2.128 233 Y HA -0.219 4.334 4.550 0.006 0.000 0.284 233 Y C 1.704 177.628 175.900 0.039 0.000 1.154 233 Y CA 1.926 60.034 58.100 0.013 0.000 1.149 233 Y CB -0.179 38.102 38.460 -0.298 0.000 0.976 233 Y HN 0.146 nan 8.280 nan 0.000 0.505 234 L N 0.440 121.762 121.223 0.165 0.000 2.042 234 L HA -0.273 4.071 4.340 0.007 0.000 0.210 234 L C 2.556 179.409 176.870 -0.029 0.000 1.076 234 L CA 2.177 57.067 54.840 0.083 0.000 0.749 234 L CB -0.668 41.429 42.059 0.063 0.000 0.893 234 L HN 0.213 nan 8.230 nan 0.000 0.432 235 K N 0.033 120.434 120.400 0.001 0.000 2.062 235 K HA -0.170 4.154 4.320 0.007 0.000 0.205 235 K C 1.654 178.091 176.600 -0.272 0.000 1.051 235 K CA 1.543 57.813 56.287 -0.028 0.000 0.941 235 K CB -0.036 32.553 32.500 0.149 0.000 0.719 235 K HN 0.128 nan 8.250 nan 0.000 0.440 236 D N 0.914 121.178 120.400 -0.227 0.000 2.221 236 D HA -0.134 4.510 4.640 0.007 0.000 0.204 236 D C 0.929 176.878 176.300 -0.585 0.000 0.982 236 D CA 0.924 54.715 54.000 -0.348 0.000 0.857 236 D CB -0.138 40.605 40.800 -0.094 0.000 0.934 236 D HN 0.348 nan 8.370 nan 0.000 0.475 237 N N -0.289 118.132 118.700 -0.466 0.000 2.268 237 N HA 0.007 4.751 4.740 0.007 0.000 0.204 237 N C -0.441 175.089 175.510 0.034 0.000 1.124 237 N CA -0.097 52.811 53.050 -0.237 0.000 0.838 237 N CB 0.558 38.871 38.487 -0.290 0.000 0.994 237 N HN 0.033 nan 8.380 nan 0.000 0.489 238 F N -0.120 119.819 119.950 -0.017 0.000 3.030 238 F HA -0.242 4.290 4.527 0.008 0.000 0.309 238 F C 0.850 176.665 175.800 0.025 0.000 0.941 238 F CA -0.228 57.778 58.000 0.009 0.000 1.082 238 F CB -2.430 36.572 39.000 0.002 0.000 1.113 238 F HN -0.044 nan 8.300 nan 0.000 0.716 239 A N 0.271 123.162 122.820 0.118 0.000 2.547 239 A HA 0.426 4.750 4.320 0.007 0.000 0.233 239 A C 1.443 179.099 177.584 0.120 0.000 1.067 239 A CA 0.680 52.787 52.037 0.117 0.000 0.763 239 A CB 0.175 19.233 19.000 0.096 0.000 1.007 239 A HN 0.796 nan 8.150 nan 0.000 0.506 240 K N 0.284 120.750 120.400 0.111 0.000 2.001 240 K HA -0.005 4.319 4.320 0.007 0.000 0.208 240 K C 0.487 177.137 176.600 0.083 0.000 1.048 240 K CA 2.149 58.494 56.287 0.097 0.000 0.932 240 K CB -0.310 32.246 32.500 0.093 0.000 0.715 240 K HN 0.894 nan 8.250 nan 0.000 0.437 241 D N -2.303 118.151 120.400 0.089 0.000 2.661 241 D HA 0.537 5.181 4.640 0.007 0.000 0.228 241 D C -1.733 174.588 176.300 0.034 0.000 1.210 241 D CA -0.608 53.413 54.000 0.034 0.000 0.826 241 D CB 1.699 42.517 40.800 0.031 0.000 1.542 241 D HN 0.168 nan 8.370 nan 0.000 0.447 242 I N 2.787 123.311 120.570 -0.078 0.000 2.439 242 I HA 0.282 4.456 4.170 0.007 0.000 0.285 242 I C -0.932 175.051 176.117 -0.224 0.000 1.021 242 I CA -0.638 60.621 61.300 -0.069 0.000 1.091 242 I CB 1.153 39.118 38.000 -0.058 0.000 1.242 242 I HN 0.211 nan 8.210 nan 0.000 0.439 243 Y N 5.055 125.346 120.300 -0.015 0.000 2.361 243 Y HA 0.573 5.127 4.550 0.006 0.000 0.332 243 Y C 0.028 175.851 175.900 -0.129 0.000 1.101 243 Y CA -0.783 57.299 58.100 -0.029 0.000 1.137 243 Y CB 1.802 40.263 38.460 0.001 0.000 1.207 243 Y HN 0.138 nan 8.280 nan 0.000 0.463 244 V N 4.314 124.227 119.914 -0.002 0.000 2.409 244 V HA 0.424 4.548 4.120 0.007 0.000 0.291 244 V C -0.727 175.328 176.094 -0.065 0.000 1.020 244 V CA -0.890 61.342 62.300 -0.114 0.000 0.848 244 V CB 1.384 33.091 31.823 -0.192 0.000 0.990 244 V HN 0.501 nan 8.190 nan 0.000 0.430 245 V N 3.811 123.633 119.914 -0.154 0.000 2.417 245 V HA 0.701 4.825 4.120 0.007 0.000 0.291 245 V C 0.134 176.064 176.094 -0.273 0.000 1.024 245 V CA -0.232 61.894 62.300 -0.289 0.000 0.861 245 V CB 1.670 33.156 31.823 -0.561 0.000 0.985 245 V HN 0.922 nan 8.190 nan 0.000 0.436 246 T N 3.331 117.801 114.554 -0.140 0.000 2.906 246 T HA 0.443 4.797 4.350 0.007 0.000 0.295 246 T C 0.676 175.528 174.700 0.252 0.000 1.075 246 T CA -0.615 61.541 62.100 0.094 0.000 1.005 246 T CB 1.962 70.885 68.868 0.091 0.000 1.136 246 T HN 0.630 nan 8.240 nan 0.000 0.498 247 R N 1.203 121.862 120.500 0.266 0.000 2.240 247 R HA 0.220 4.563 4.340 0.007 0.000 0.203 247 R C 0.468 176.840 176.300 0.119 0.000 1.011 247 R CA 0.295 56.511 56.100 0.194 0.000 1.007 247 R CB 0.207 30.566 30.300 0.097 0.000 0.911 247 R HN 0.338 nan 8.270 nan 0.000 0.468 248 N N 0.141 118.904 118.700 0.104 0.000 2.790 248 N HA 0.145 4.889 4.740 0.007 0.000 0.256 248 N C -2.384 173.170 175.510 0.073 0.000 1.409 248 N CA -1.775 51.319 53.050 0.074 0.000 0.799 248 N CB 1.493 40.015 38.487 0.058 0.000 1.170 248 N HN -0.161 nan 8.380 nan 0.000 0.507 249 P HA -0.058 nan 4.420 nan 0.000 0.217 249 P C 0.721 178.057 177.300 0.060 0.000 1.150 249 P CA 1.243 64.384 63.100 0.069 0.000 0.832 249 P CB 0.710 32.448 31.700 0.062 0.000 0.787 250 E N -0.275 119.954 120.200 0.049 0.000 2.072 250 E HA -0.159 4.195 4.350 0.007 0.000 0.191 250 E C 2.046 178.666 176.600 0.034 0.000 0.985 250 E CA 1.101 57.523 56.400 0.038 0.000 0.801 250 E CB -0.395 29.323 29.700 0.030 0.000 0.750 250 E HN 0.203 nan 8.360 nan 0.000 0.452 251 K N 0.144 120.565 120.400 0.034 0.000 2.001 251 K HA -0.113 4.211 4.320 0.007 0.000 0.208 251 K C 2.013 178.630 176.600 0.027 0.000 1.048 251 K CA 1.821 58.122 56.287 0.023 0.000 0.932 251 K CB -0.136 32.377 32.500 0.021 0.000 0.715 251 K HN 0.025 nan 8.250 nan 0.000 0.437 252 T N 0.518 115.108 114.554 0.060 0.000 2.833 252 T HA -0.133 4.221 4.350 0.007 0.000 0.269 252 T C 1.869 176.638 174.700 0.115 0.000 1.054 252 T CA 1.585 63.745 62.100 0.102 0.000 1.135 252 T CB -0.289 68.680 68.868 0.168 0.000 0.869 252 T HN 0.473 nan 8.240 nan 0.000 0.466 253 S N 1.291 117.049 115.700 0.097 0.000 2.481 253 S HA -0.019 4.455 4.470 0.007 0.000 0.231 253 S C 1.753 176.386 174.600 0.054 0.000 0.996 253 S CA 0.349 58.609 58.200 0.100 0.000 0.942 253 S CB -0.166 63.083 63.200 0.082 0.000 0.768 253 S HN 0.325 nan 8.310 nan 0.000 0.520 254 E N 1.576 121.788 120.200 0.020 0.000 2.072 254 E HA -0.037 4.317 4.350 0.007 0.000 0.191 254 E C 2.568 179.138 176.600 -0.050 0.000 0.985 254 E CA 1.415 57.808 56.400 -0.011 0.000 0.801 254 E CB -1.059 28.630 29.700 -0.019 0.000 0.750 254 E HN 0.748 nan 8.360 nan 0.000 0.452 255 I N -0.088 120.419 120.570 -0.104 0.000 2.202 255 I HA -0.162 4.012 4.170 0.007 0.000 0.242 255 I C 1.173 177.096 176.117 -0.324 0.000 1.091 255 I CA 1.492 62.615 61.300 -0.295 0.000 1.368 255 I CB -0.985 36.704 38.000 -0.517 0.000 1.058 255 I HN -0.000 nan 8.210 nan 0.000 0.410 256 Y N 0.896 121.248 120.300 0.085 0.000 2.836 256 Y HA 0.593 5.147 4.550 0.007 0.000 0.359 256 Y C 1.630 177.581 175.900 0.086 0.000 1.060 256 Y CA -0.673 57.519 58.100 0.153 0.000 1.161 256 Y CB 0.543 39.185 38.460 0.304 0.000 1.225 256 Y HN 0.164 nan 8.280 nan 0.000 0.621 257 G N 0.679 109.537 108.800 0.096 0.000 2.443 257 G HA2 -0.224 3.740 3.960 0.007 0.000 0.219 257 G HA3 -0.224 3.740 3.960 0.007 0.000 0.219 257 G C 1.169 176.043 174.900 -0.043 0.000 1.131 257 G CA 0.716 45.830 45.100 0.023 0.000 0.775 257 G HN 0.686 nan 8.290 nan 0.000 0.547 258 E N -0.910 119.184 120.200 -0.176 0.000 2.479 258 E HA 0.240 4.594 4.350 0.007 0.000 0.193 258 E C -0.381 175.928 176.600 -0.484 0.000 1.049 258 E CA -0.421 55.768 56.400 -0.352 0.000 0.870 258 E CB 0.045 29.446 29.700 -0.498 0.000 0.944 258 E HN 0.327 nan 8.360 nan 0.000 0.492 259 F N 1.663 121.614 119.950 0.001 0.000 2.523 259 F HA 0.371 4.901 4.527 0.005 0.000 0.329 259 F C 0.423 176.180 175.800 -0.072 0.000 1.061 259 F CA -1.477 56.486 58.000 -0.061 0.000 0.967 259 F CB 1.300 40.256 39.000 -0.074 0.000 1.218 259 F HN -0.326 nan 8.300 nan 0.000 0.480 260 K N 1.768 122.191 120.400 0.038 0.000 2.294 260 K HA 0.341 4.665 4.320 0.007 0.000 0.288 260 K C -0.915 175.729 176.600 0.074 0.000 1.072 260 K CA -0.178 56.089 56.287 -0.034 0.000 0.960 260 K CB 0.355 32.651 32.500 -0.339 0.000 1.043 260 K HN 0.286 nan 8.250 nan 0.000 0.455 261 V N 5.999 125.984 119.914 0.118 0.000 2.465 261 V HA 0.433 4.557 4.120 0.007 0.000 0.279 261 V C 0.278 176.441 176.094 0.115 0.000 1.045 261 V CA -0.539 61.834 62.300 0.122 0.000 0.938 261 V CB 0.585 32.488 31.823 0.133 0.000 0.986 261 V HN 0.646 nan 8.190 nan 0.000 0.467 262 I N 1.698 122.319 120.570 0.084 0.000 3.095 262 I HA 0.803 4.977 4.170 0.007 0.000 0.310 262 I C -0.034 176.077 176.117 -0.010 0.000 1.196 262 I CA -0.708 60.627 61.300 0.058 0.000 0.985 262 I CB 2.474 40.524 38.000 0.084 0.000 1.250 262 I HN 0.566 nan 8.210 nan 0.000 0.446 263 S N 1.427 117.130 115.700 0.004 0.000 2.669 263 S HA 0.385 4.859 4.470 0.007 0.000 0.270 263 S C 0.575 175.157 174.600 -0.030 0.000 1.225 263 S CA -0.352 57.858 58.200 0.018 0.000 0.991 263 S CB 0.786 64.029 63.200 0.072 0.000 0.987 263 S HN 0.686 nan 8.310 nan 0.000 0.552 264 Y N 0.669 120.984 120.300 0.024 0.000 2.274 264 Y HA -0.119 4.434 4.550 0.006 0.000 0.290 264 Y C 2.212 178.125 175.900 0.021 0.000 1.145 264 Y CA 1.758 59.870 58.100 0.020 0.000 1.203 264 Y CB -0.335 38.134 38.460 0.015 0.000 0.984 264 Y HN 0.645 nan 8.280 nan 0.000 0.533 265 D N 0.200 120.688 120.400 0.146 0.000 2.104 265 D HA -0.182 4.462 4.640 0.007 0.000 0.194 265 D C 1.733 178.061 176.300 0.047 0.000 0.994 265 D CA 1.567 55.618 54.000 0.086 0.000 0.830 265 D CB -0.332 40.508 40.800 0.067 0.000 0.959 265 D HN 0.509 nan 8.370 nan 0.000 0.452 266 E N 0.145 120.362 120.200 0.028 0.000 2.265 266 E HA -0.145 4.209 4.350 0.007 0.000 0.196 266 E C 2.054 178.636 176.600 -0.029 0.000 0.996 266 E CA 0.142 56.543 56.400 0.002 0.000 0.832 266 E CB -0.016 29.688 29.700 0.006 0.000 0.756 266 E HN 0.134 nan 8.360 nan 0.000 0.491 267 L N 0.941 122.146 121.223 -0.030 0.000 2.156 267 L HA -0.093 4.250 4.340 0.007 0.000 0.208 267 L C 2.245 179.119 176.870 0.008 0.000 1.095 267 L CA 1.829 56.641 54.840 -0.046 0.000 0.770 267 L CB -0.454 41.570 42.059 -0.058 0.000 0.914 267 L HN 0.035 nan 8.230 nan 0.000 0.439 268 S N -0.804 114.917 115.700 0.035 0.000 2.469 268 S HA -0.115 4.359 4.470 0.007 0.000 0.238 268 S C 1.419 176.024 174.600 0.009 0.000 0.998 268 S CA 1.105 59.330 58.200 0.042 0.000 0.957 268 S CB -0.818 62.413 63.200 0.052 0.000 0.764 268 S HN 0.630 nan 8.310 nan 0.000 0.514 269 N N 0.724 119.416 118.700 -0.014 0.000 2.322 269 N HA 0.289 5.033 4.740 0.007 0.000 0.194 269 N C -0.428 175.040 175.510 -0.071 0.000 1.126 269 N CA 0.031 53.061 53.050 -0.034 0.000 0.845 269 N CB 0.220 38.691 38.487 -0.027 0.000 0.976 269 N HN 0.414 nan 8.380 nan 0.000 0.475 270 L N 0.679 121.847 121.223 -0.092 0.000 2.325 270 L HA 0.344 4.688 4.340 0.007 0.000 0.278 270 L C -0.044 176.700 176.870 -0.210 0.000 1.023 270 L CA -0.452 54.288 54.840 -0.167 0.000 0.811 270 L CB 1.597 43.492 42.059 -0.274 0.000 1.249 270 L HN -0.196 nan 8.230 nan 0.000 0.431 271 K N 2.676 122.918 120.400 -0.264 0.000 2.203 271 K HA 0.850 5.174 4.320 0.007 0.000 0.251 271 K C -0.708 175.606 176.600 -0.476 0.000 0.944 271 K CA -0.437 55.592 56.287 -0.430 0.000 0.829 271 K CB 1.806 34.136 32.500 -0.284 0.000 1.125 271 K HN 0.767 nan 8.250 nan 0.000 0.430 272 G N 1.292 109.590 108.800 -0.836 0.000 2.619 272 G HA2 0.153 4.117 3.960 0.007 0.000 0.305 272 G HA3 0.153 4.117 3.960 0.007 0.000 0.305 272 G C -0.759 174.021 174.900 -0.201 0.000 1.330 272 G CA -0.437 44.440 45.100 -0.372 0.000 0.789 272 G HN 0.601 nan 8.290 nan 0.000 0.487 273 D N -1.270 119.215 120.400 0.142 0.000 2.320 273 D HA 0.146 4.790 4.640 0.007 0.000 0.228 273 D C 0.629 177.131 176.300 0.336 0.000 0.978 273 D CA 1.060 55.172 54.000 0.185 0.000 0.905 273 D CB 0.693 41.572 40.800 0.132 0.000 1.051 273 D HN 0.124 nan 8.370 nan 0.000 0.471 274 V N 1.941 122.071 119.914 0.360 0.000 2.487 274 V HA 0.401 4.525 4.120 0.007 0.000 0.298 274 V C -0.373 175.798 176.094 0.128 0.000 1.028 274 V CA -0.786 61.654 62.300 0.234 0.000 0.860 274 V CB 2.762 34.684 31.823 0.166 0.000 0.991 274 V HN 0.049 nan 8.190 nan 0.000 0.427 275 I N 6.015 126.536 120.570 -0.081 0.000 2.498 275 I HA 0.641 4.815 4.170 0.007 0.000 0.290 275 I C -1.386 174.728 176.117 -0.006 0.000 1.032 275 I CA -0.726 60.402 61.300 -0.286 0.000 1.073 275 I CB 1.580 39.014 38.000 -0.944 0.000 1.251 275 I HN 0.583 nan 8.210 nan 0.000 0.426 276 I N 6.475 127.030 120.570 -0.025 0.000 2.447 276 I HA 0.301 4.475 4.170 0.007 0.000 0.287 276 I C -0.565 175.471 176.117 -0.135 0.000 1.023 276 I CA -0.606 60.700 61.300 0.009 0.000 1.083 276 I CB 1.793 39.811 38.000 0.031 0.000 1.245 276 I HN 0.520 nan 8.210 nan 0.000 0.434 277 N N 4.907 123.463 118.700 -0.240 0.000 2.408 277 N HA 0.210 4.954 4.740 0.007 0.000 0.257 277 N C -0.118 175.263 175.510 -0.215 0.000 1.064 277 N CA -0.173 52.641 53.050 -0.393 0.000 0.952 277 N CB 0.930 38.987 38.487 -0.717 0.000 1.093 277 N HN 0.647 nan 8.380 nan 0.000 0.490 278 C N 1.840 121.034 119.300 -0.178 0.000 3.104 278 C HA 0.234 4.698 4.460 0.007 0.000 0.284 278 C C 0.962 175.892 174.990 -0.101 0.000 1.326 278 C CA -0.183 58.756 59.018 -0.132 0.000 1.725 278 C CB -1.674 25.980 27.740 -0.143 0.000 2.156 278 C HN 0.837 nan 8.230 nan 0.000 0.638 279 T N -0.945 113.539 114.554 -0.117 0.000 2.881 279 T HA 0.340 4.694 4.350 0.007 0.000 0.278 279 T C -1.630 173.012 174.700 -0.098 0.000 0.982 279 T CA -1.051 60.997 62.100 -0.087 0.000 0.989 279 T CB 1.193 70.011 68.868 -0.084 0.000 1.058 279 T HN 0.028 nan 8.240 nan 0.000 0.529 280 P HA 0.168 nan 4.420 nan 0.000 0.255 280 P C -0.194 177.045 177.300 -0.103 0.000 1.248 280 P CA -0.042 63.006 63.100 -0.086 0.000 0.807 280 P CB 0.122 31.779 31.700 -0.071 0.000 1.150 281 K N 0.687 121.018 120.400 -0.115 0.000 2.379 281 K HA 0.362 4.686 4.320 0.007 0.000 0.284 281 K C 1.184 177.713 176.600 -0.118 0.000 1.044 281 K CA 0.675 56.891 56.287 -0.118 0.000 0.974 281 K CB 0.112 32.537 32.500 -0.125 0.000 0.962 281 K HN 0.107 nan 8.250 nan 0.000 0.474 282 G N 2.117 110.857 108.800 -0.099 0.000 2.278 282 G HA2 -0.227 3.737 3.960 0.007 0.000 0.210 282 G HA3 -0.227 3.737 3.960 0.007 0.000 0.210 282 G C 0.011 174.867 174.900 -0.074 0.000 1.000 282 G CA 0.074 45.124 45.100 -0.083 0.000 0.635 282 G HN 0.648 nan 8.290 nan 0.000 0.495 283 M N -0.668 118.883 119.600 -0.080 0.000 2.578 283 M HA 0.819 5.303 4.480 0.007 0.000 0.321 283 M C 0.337 176.624 176.300 -0.022 0.000 1.182 283 M CA -1.423 53.842 55.300 -0.058 0.000 0.965 283 M CB 1.626 34.169 32.600 -0.094 0.000 1.694 283 M HN 0.234 nan 8.290 nan 0.000 0.461 284 Y N 3.498 123.748 120.300 -0.084 0.000 2.987 284 Y HA 0.083 4.636 4.550 0.005 0.000 0.339 284 Y C -1.769 174.097 175.900 -0.057 0.000 1.272 284 Y CA -0.133 57.928 58.100 -0.064 0.000 1.562 284 Y CB 0.455 38.879 38.460 -0.060 0.000 1.253 284 Y HN 0.546 nan 8.280 nan 0.000 0.604 285 P HA 0.148 nan 4.420 nan 0.000 0.254 285 P C -0.954 176.077 177.300 -0.448 0.000 1.620 285 P CA 0.269 62.664 63.100 -1.175 0.000 1.050 285 P CB 0.112 31.116 31.700 -1.160 0.000 1.539 286 K N 0.203 120.446 120.400 -0.262 0.000 2.726 286 K HA 0.153 4.477 4.320 0.007 0.000 0.209 286 K C 1.108 177.643 176.600 -0.108 0.000 1.082 286 K CA -0.157 56.033 56.287 -0.161 0.000 1.081 286 K CB 0.559 32.976 32.500 -0.139 0.000 0.830 286 K HN 0.075 nan 8.250 nan 0.000 0.470 287 E N 0.602 120.752 120.200 -0.082 0.000 2.204 287 E HA -0.104 4.250 4.350 0.007 0.000 0.194 287 E C 1.417 177.986 176.600 -0.053 0.000 0.989 287 E CA 0.807 57.179 56.400 -0.047 0.000 0.824 287 E CB 0.156 29.857 29.700 0.002 0.000 0.756 287 E HN 0.478 nan 8.360 nan 0.000 0.477 288 G N 0.360 109.129 108.800 -0.051 0.000 3.233 288 G HA2 -0.003 3.961 3.960 0.007 0.000 0.227 288 G HA3 -0.003 3.961 3.960 0.007 0.000 0.227 288 G C 0.036 174.905 174.900 -0.051 0.000 1.175 288 G CA -0.224 44.848 45.100 -0.047 0.000 0.781 288 G HN 0.120 nan 8.290 nan 0.000 0.542 289 E N -0.196 119.966 120.200 -0.063 0.000 2.212 289 E HA 0.536 4.890 4.350 0.007 0.000 0.270 289 E C -0.904 175.655 176.600 -0.067 0.000 0.956 289 E CA -0.456 55.909 56.400 -0.057 0.000 0.825 289 E CB 1.906 31.564 29.700 -0.070 0.000 1.167 289 E HN 0.054 nan 8.360 nan 0.000 0.400 290 S N 1.025 116.705 115.700 -0.033 0.000 2.536 290 S HA 0.364 4.838 4.470 0.007 0.000 0.298 290 S C -1.923 172.670 174.600 -0.012 0.000 1.083 290 S CA -1.827 56.372 58.200 -0.002 0.000 0.995 290 S CB 1.104 64.354 63.200 0.083 0.000 1.058 290 S HN 0.347 nan 8.310 nan 0.000 0.488 291 P HA 0.025 nan 4.420 nan 0.000 0.221 291 P C 0.411 177.726 177.300 0.024 0.000 1.150 291 P CA 0.869 63.917 63.100 -0.087 0.000 0.800 291 P CB -0.192 31.446 31.700 -0.103 0.000 0.787 292 V N -4.102 115.921 119.914 0.182 0.000 3.141 292 V HA 0.555 4.679 4.120 0.007 0.000 0.312 292 V C -0.611 175.650 176.094 0.279 0.000 1.157 292 V CA -1.220 61.227 62.300 0.244 0.000 1.041 292 V CB 1.917 33.913 31.823 0.289 0.000 1.071 292 V HN -0.262 nan 8.190 nan 0.000 0.441 293 D N 0.857 121.362 120.400 0.175 0.000 2.344 293 D HA 0.187 4.831 4.640 0.007 0.000 0.244 293 D C 0.764 177.037 176.300 -0.045 0.000 1.134 293 D CA -0.149 53.889 54.000 0.063 0.000 0.930 293 D CB 1.895 42.696 40.800 0.002 0.000 1.175 293 D HN 0.826 nan 8.370 nan 0.000 0.437 294 K N 1.079 121.208 120.400 -0.451 0.000 2.147 294 K HA -0.183 4.141 4.320 0.007 0.000 0.205 294 K C 1.542 178.035 176.600 -0.177 0.000 1.049 294 K CA 1.363 57.342 56.287 -0.514 0.000 0.936 294 K CB 0.119 32.112 32.500 -0.844 0.000 0.722 294 K HN 0.435 nan 8.250 nan 0.000 0.446 295 E N 0.040 120.161 120.200 -0.132 0.000 2.209 295 E HA -0.164 4.190 4.350 0.007 0.000 0.196 295 E C 1.822 178.439 176.600 0.027 0.000 0.993 295 E CA 1.292 57.664 56.400 -0.046 0.000 0.819 295 E CB -0.156 29.520 29.700 -0.040 0.000 0.745 295 E HN 0.101 nan 8.360 nan 0.000 0.477 296 V N 1.360 121.316 119.914 0.071 0.000 2.346 296 V HA -0.183 3.941 4.120 0.007 0.000 0.244 296 V C 2.424 178.685 176.094 0.278 0.000 1.037 296 V CA 1.144 63.553 62.300 0.182 0.000 1.029 296 V CB -0.114 31.829 31.823 0.200 0.000 0.663 296 V HN 0.161 nan 8.190 nan 0.000 0.454 297 V N 0.940 120.962 119.914 0.181 0.000 2.380 297 V HA -0.298 3.826 4.120 0.007 0.000 0.251 297 V C 2.632 178.849 176.094 0.204 0.000 1.063 297 V CA 2.084 64.474 62.300 0.149 0.000 1.055 297 V CB -1.284 30.556 31.823 0.029 0.000 0.657 297 V HN 0.563 nan 8.190 nan 0.000 0.455 298 A N -0.436 122.451 122.820 0.113 0.000 2.216 298 A HA -0.118 4.206 4.320 0.007 0.000 0.214 298 A C 1.953 179.573 177.584 0.060 0.000 1.160 298 A CA 1.065 53.138 52.037 0.060 0.000 0.725 298 A CB -0.363 18.638 19.000 0.002 0.000 0.784 298 A HN 0.635 nan 8.150 nan 0.000 0.472 299 K N -1.198 119.261 120.400 0.099 0.000 2.410 299 K HA 0.312 4.636 4.320 0.007 0.000 0.200 299 K C -0.949 175.466 176.600 -0.308 0.000 1.023 299 K CA -0.073 56.142 56.287 -0.120 0.000 1.149 299 K CB 0.156 32.508 32.500 -0.248 0.000 0.859 299 K HN 0.449 nan 8.250 nan 0.000 0.514 300 F N -0.412 119.536 119.950 -0.004 0.000 2.618 300 F HA 0.111 4.643 4.527 0.007 0.000 0.332 300 F C 1.390 177.190 175.800 0.000 0.000 1.061 300 F CA -0.939 57.066 58.000 0.007 0.000 0.974 300 F CB 1.764 40.779 39.000 0.024 0.000 1.310 300 F HN -0.158 nan 8.300 nan 0.000 0.491 301 S N -1.311 114.497 115.700 0.181 0.000 2.539 301 S HA 0.321 4.795 4.470 0.007 0.000 0.221 301 S C -0.015 174.640 174.600 0.092 0.000 0.987 301 S CA -0.167 58.094 58.200 0.100 0.000 0.929 301 S CB 0.039 63.275 63.200 0.059 0.000 0.832 301 S HN 0.324 nan 8.310 nan 0.000 0.492 302 S N 0.987 116.761 115.700 0.124 0.000 2.575 302 S HA 0.776 5.250 4.470 0.007 0.000 0.278 302 S C -0.906 173.722 174.600 0.047 0.000 1.139 302 S CA -0.634 57.607 58.200 0.068 0.000 0.954 302 S CB 1.807 65.047 63.200 0.067 0.000 1.054 302 S HN 0.605 nan 8.310 nan 0.000 0.483 303 A N 2.640 125.448 122.820 -0.020 0.000 2.287 303 A HA 0.760 5.084 4.320 0.007 0.000 0.317 303 A C -0.801 176.799 177.584 0.026 0.000 1.220 303 A CA -0.598 51.405 52.037 -0.057 0.000 0.835 303 A CB 0.564 19.374 19.000 -0.316 0.000 1.180 303 A HN 0.628 nan 8.150 nan 0.000 0.500 304 V N 3.297 123.303 119.914 0.153 0.000 2.378 304 V HA 0.313 4.437 4.120 0.007 0.000 0.288 304 V C -0.694 175.551 176.094 0.251 0.000 1.016 304 V CA -0.633 61.754 62.300 0.144 0.000 0.840 304 V CB 1.463 33.363 31.823 0.128 0.000 0.994 304 V HN 0.898 nan 8.190 nan 0.000 0.431 305 D N 3.333 123.869 120.400 0.227 0.000 2.193 305 D HA 0.382 5.026 4.640 0.007 0.000 0.244 305 D C 0.446 176.800 176.300 0.091 0.000 1.064 305 D CA -0.446 53.646 54.000 0.154 0.000 0.845 305 D CB 2.221 43.144 40.800 0.205 0.000 1.148 305 D HN 0.266 nan 8.370 nan 0.000 0.464 306 L N 3.701 124.956 121.223 0.054 0.000 2.478 306 L HA 0.191 4.535 4.340 0.007 0.000 0.223 306 L C 0.844 177.763 176.870 0.082 0.000 1.140 306 L CA 0.341 55.236 54.840 0.092 0.000 0.842 306 L CB -0.413 41.684 42.059 0.063 0.000 0.953 306 L HN 0.480 nan 8.230 nan 0.000 0.452 307 I N -0.710 119.857 120.570 -0.005 0.000 2.648 307 I HA -0.141 4.033 4.170 0.007 0.000 0.284 307 I C 0.943 177.036 176.117 -0.040 0.000 1.153 307 I CA 0.363 61.600 61.300 -0.105 0.000 1.426 307 I CB 0.360 38.291 38.000 -0.114 0.000 1.381 307 I HN 0.200 nan 8.210 nan 0.000 0.571 308 Y N 2.717 123.028 120.300 0.017 0.000 2.471 308 Y HA 0.424 4.977 4.550 0.005 0.000 0.249 308 Y C 0.158 176.040 175.900 -0.031 0.000 1.116 308 Y CA -0.882 57.214 58.100 -0.006 0.000 1.240 308 Y CB 0.141 38.598 38.460 -0.006 0.000 1.251 308 Y HN 0.495 nan 8.280 nan 0.000 0.527 309 N N 2.677 121.195 118.700 -0.303 0.000 2.519 309 N HA 0.369 5.113 4.740 0.007 0.000 0.286 309 N C -3.349 172.078 175.510 -0.138 0.000 1.079 309 N CA -2.342 50.633 53.050 -0.125 0.000 0.878 309 N CB 2.140 40.595 38.487 -0.053 0.000 1.375 309 N HN -0.120 nan 8.380 nan 0.000 0.514 310 P HA 0.057 nan 4.420 nan 0.000 0.274 310 P C 1.152 178.433 177.300 -0.031 0.000 1.237 310 P CA -0.440 62.635 63.100 -0.042 0.000 0.793 310 P CB 0.881 32.561 31.700 -0.034 0.000 0.977 311 V N -2.040 117.862 119.914 -0.021 0.000 2.809 311 V HA -0.003 4.121 4.120 0.007 0.000 0.256 311 V C 0.888 176.976 176.094 -0.010 0.000 1.080 311 V CA 1.263 63.558 62.300 -0.008 0.000 1.102 311 V CB -1.084 30.726 31.823 -0.021 0.000 0.705 311 V HN 0.589 nan 8.190 nan 0.000 0.475 312 E N 2.040 122.227 120.200 -0.020 0.000 2.279 312 E HA 0.342 4.696 4.350 0.007 0.000 0.252 312 E C -0.172 176.406 176.600 -0.036 0.000 0.894 312 E CA -0.293 56.091 56.400 -0.027 0.000 0.785 312 E CB 1.409 31.091 29.700 -0.031 0.000 1.237 312 E HN 0.607 nan 8.360 nan 0.000 0.418 313 T N 1.154 115.693 114.554 -0.025 0.000 2.860 313 T HA 0.033 4.387 4.350 0.007 0.000 0.299 313 T C 1.397 176.034 174.700 -0.104 0.000 1.045 313 T CA -0.751 61.327 62.100 -0.037 0.000 1.071 313 T CB 0.929 69.810 68.868 0.023 0.000 0.985 313 T HN 0.440 nan 8.240 nan 0.000 0.537 314 L N 1.508 122.626 121.223 -0.175 0.000 2.010 314 L HA -0.087 4.257 4.340 0.007 0.000 0.219 314 L C 2.143 178.654 176.870 -0.597 0.000 1.077 314 L CA 1.997 56.588 54.840 -0.415 0.000 0.773 314 L CB -1.477 40.333 42.059 -0.415 0.000 0.892 314 L HN 0.847 nan 8.230 nan 0.000 0.436 315 F N -0.578 119.108 119.950 -0.441 0.000 2.087 315 F HA -0.281 4.251 4.527 0.008 0.000 0.299 315 F C 2.077 177.801 175.800 -0.127 0.000 1.100 315 F CA 2.096 59.943 58.000 -0.254 0.000 1.226 315 F CB -0.352 38.578 39.000 -0.117 0.000 0.983 315 F HN 0.103 nan 8.300 nan 0.000 0.479 316 L N -0.065 121.060 121.223 -0.164 0.000 2.179 316 L HA -0.136 4.208 4.340 0.007 0.000 0.208 316 L C 2.572 179.353 176.870 -0.149 0.000 1.096 316 L CA 1.162 55.870 54.840 -0.221 0.000 0.779 316 L CB -0.775 41.237 42.059 -0.077 0.000 0.922 316 L HN 0.128 nan 8.230 nan 0.000 0.443 317 K N 0.120 120.448 120.400 -0.121 0.000 2.001 317 K HA -0.260 4.064 4.320 0.007 0.000 0.214 317 K C 2.307 178.939 176.600 0.054 0.000 1.050 317 K CA 1.901 58.160 56.287 -0.047 0.000 0.934 317 K CB -0.295 32.169 32.500 -0.060 0.000 0.718 317 K HN 0.037 nan 8.250 nan 0.000 0.443 318 Y N 0.374 120.622 120.300 -0.086 0.000 2.108 318 Y HA -0.314 4.240 4.550 0.007 0.000 0.274 318 Y C 2.518 178.341 175.900 -0.128 0.000 1.229 318 Y CA 1.283 59.327 58.100 -0.094 0.000 1.129 318 Y CB -1.381 37.018 38.460 -0.103 0.000 0.946 318 Y HN 0.302 nan 8.280 nan 0.000 0.509 319 A N -0.374 122.429 122.820 -0.029 0.000 1.969 319 A HA -0.194 4.130 4.320 0.007 0.000 0.218 319 A C 2.453 180.009 177.584 -0.047 0.000 1.169 319 A CA 1.619 53.594 52.037 -0.104 0.000 0.635 319 A CB -0.670 18.185 19.000 -0.241 0.000 0.810 319 A HN 0.461 nan 8.150 nan 0.000 0.445 320 R N 0.155 120.638 120.500 -0.029 0.000 2.064 320 R HA -0.151 4.193 4.340 0.007 0.000 0.228 320 R C 1.953 178.253 176.300 0.001 0.000 1.144 320 R CA 1.721 57.813 56.100 -0.015 0.000 0.932 320 R CB -0.488 29.805 30.300 -0.010 0.000 0.833 320 R HN 0.598 nan 8.270 nan 0.000 0.429 321 E N 0.056 120.267 120.200 0.018 0.000 2.236 321 E HA -0.216 4.138 4.350 0.007 0.000 0.205 321 E C 1.541 178.141 176.600 0.001 0.000 1.028 321 E CA 1.727 58.136 56.400 0.016 0.000 0.827 321 E CB -0.096 29.624 29.700 0.033 0.000 0.735 321 E HN 0.339 nan 8.360 nan 0.000 0.470 322 S N -1.251 114.447 115.700 -0.003 0.000 2.540 322 S HA 0.256 4.730 4.470 0.007 0.000 0.218 322 S C 1.166 175.763 174.600 -0.005 0.000 0.977 322 S CA 0.326 58.520 58.200 -0.009 0.000 0.918 322 S CB 1.241 64.434 63.200 -0.012 0.000 0.806 322 S HN 0.513 nan 8.310 nan 0.000 0.496 323 G N 1.347 110.145 108.800 -0.005 0.000 2.143 323 G HA2 -0.241 3.723 3.960 0.007 0.000 0.249 323 G HA3 -0.241 3.723 3.960 0.007 0.000 0.249 323 G C 0.033 174.933 174.900 -0.000 0.000 0.981 323 G CA 0.039 45.138 45.100 -0.003 0.000 0.665 323 G HN 0.430 nan 8.290 nan 0.000 0.528 324 V N 0.919 120.831 119.914 -0.005 0.000 2.432 324 V HA 0.405 4.529 4.120 0.007 0.000 0.275 324 V C 1.041 177.125 176.094 -0.017 0.000 1.043 324 V CA -0.498 61.802 62.300 -0.001 0.000 0.925 324 V CB 1.587 33.411 31.823 0.002 0.000 0.985 324 V HN 0.487 nan 8.190 nan 0.000 0.466 325 K N 3.625 124.023 120.400 -0.003 0.000 2.511 325 K HA 0.315 4.639 4.320 0.007 0.000 0.280 325 K C -0.029 176.546 176.600 -0.042 0.000 1.008 325 K CA 0.228 56.508 56.287 -0.011 0.000 1.050 325 K CB 0.283 32.789 32.500 0.009 0.000 0.889 325 K HN 0.909 nan 8.250 nan 0.000 0.484 326 A N 4.108 126.891 122.820 -0.062 0.000 2.331 326 A HA 0.543 4.867 4.320 0.007 0.000 0.320 326 A C -1.251 176.245 177.584 -0.145 0.000 1.138 326 A CA -0.803 51.174 52.037 -0.100 0.000 0.790 326 A CB 1.348 20.289 19.000 -0.098 0.000 1.206 326 A HN 0.460 nan 8.150 nan 0.000 0.470 327 V N 3.556 123.366 119.914 -0.173 0.000 2.525 327 V HA 0.348 4.472 4.120 0.007 0.000 0.299 327 V C -0.286 175.701 176.094 -0.178 0.000 1.034 327 V CA -1.016 61.083 62.300 -0.335 0.000 0.863 327 V CB 1.358 32.938 31.823 -0.404 0.000 0.999 327 V HN 1.064 nan 8.190 nan 0.000 0.423 328 N N 3.091 121.699 118.700 -0.153 0.000 2.405 328 N HA 0.450 5.194 4.740 0.007 0.000 0.269 328 N C 0.962 176.500 175.510 0.048 0.000 1.249 328 N CA -0.113 52.932 53.050 -0.008 0.000 0.974 328 N CB 1.015 39.520 38.487 0.031 0.000 1.204 328 N HN 0.605 nan 8.380 nan 0.000 0.565 329 G N -1.149 107.746 108.800 0.158 0.000 3.371 329 G HA2 0.054 4.018 3.960 0.007 0.000 0.248 329 G HA3 0.054 4.018 3.960 0.007 0.000 0.248 329 G C 0.792 175.843 174.900 0.252 0.000 1.161 329 G CA -0.241 44.988 45.100 0.216 0.000 0.796 329 G HN 0.443 nan 8.290 nan 0.000 0.539 330 L N -0.085 121.291 121.223 0.256 0.000 2.046 330 L HA 0.008 4.352 4.340 0.007 0.000 0.208 330 L C 2.291 179.333 176.870 0.286 0.000 1.077 330 L CA 1.586 56.525 54.840 0.165 0.000 0.747 330 L CB -0.682 41.419 42.059 0.069 0.000 0.896 330 L HN 0.344 nan 8.230 nan 0.000 0.432 331 Y N -0.794 119.743 120.300 0.396 0.000 2.274 331 Y HA -0.273 4.282 4.550 0.007 0.000 0.290 331 Y C 2.638 178.599 175.900 0.101 0.000 1.145 331 Y CA 2.114 60.383 58.100 0.281 0.000 1.203 331 Y CB -0.115 38.486 38.460 0.235 0.000 0.984 331 Y HN 0.302 nan 8.280 nan 0.000 0.533 332 M N -1.188 118.504 119.600 0.154 0.000 2.099 332 M HA -0.173 4.311 4.480 0.007 0.000 0.262 332 M C 2.126 178.401 176.300 -0.041 0.000 1.067 332 M CA 1.761 57.096 55.300 0.058 0.000 1.124 332 M CB -0.360 32.321 32.600 0.134 0.000 1.353 332 M HN 0.383 nan 8.290 nan 0.000 0.410 333 L N 0.249 121.437 121.223 -0.058 0.000 2.013 333 L HA -0.175 4.169 4.340 0.007 0.000 0.212 333 L C 2.118 178.853 176.870 -0.224 0.000 1.073 333 L CA 1.718 56.463 54.840 -0.159 0.000 0.753 333 L CB -0.692 41.138 42.059 -0.381 0.000 0.890 333 L HN 0.209 nan 8.230 nan 0.000 0.432 334 V N -1.234 118.526 119.914 -0.256 0.000 2.427 334 V HA -0.213 3.911 4.120 0.007 0.000 0.248 334 V C 2.474 178.349 176.094 -0.366 0.000 1.051 334 V CA 1.767 63.876 62.300 -0.319 0.000 1.048 334 V CB -0.431 31.229 31.823 -0.271 0.000 0.666 334 V HN 0.501 nan 8.190 nan 0.000 0.456 335 S N -0.766 114.696 115.700 -0.397 0.000 2.387 335 S HA -0.209 4.265 4.470 0.007 0.000 0.226 335 S C 1.972 176.443 174.600 -0.215 0.000 1.026 335 S CA 1.124 59.126 58.200 -0.331 0.000 0.972 335 S CB -0.317 62.700 63.200 -0.304 0.000 0.814 335 S HN 0.592 nan 8.310 nan 0.000 0.477 336 Q N 1.556 121.260 119.800 -0.160 0.000 2.084 336 Q HA -0.110 4.234 4.340 0.007 0.000 0.202 336 Q C 2.208 178.108 176.000 -0.166 0.000 0.978 336 Q CA 1.696 57.435 55.803 -0.107 0.000 0.844 336 Q CB -0.398 28.321 28.738 -0.031 0.000 0.898 336 Q HN 0.524 nan 8.270 nan 0.000 0.426 337 A N 0.804 123.479 122.820 -0.243 0.000 1.898 337 A HA -0.043 4.281 4.320 0.007 0.000 0.216 337 A C 2.364 179.703 177.584 -0.409 0.000 1.181 337 A CA 1.841 53.647 52.037 -0.385 0.000 0.620 337 A CB -0.894 17.678 19.000 -0.713 0.000 0.819 337 A HN 0.514 nan 8.150 nan 0.000 0.442 338 A N 0.029 122.634 122.820 -0.357 0.000 1.892 338 A HA 0.063 4.387 4.320 0.007 0.000 0.218 338 A C 2.502 179.942 177.584 -0.240 0.000 1.188 338 A CA 2.387 54.257 52.037 -0.278 0.000 0.631 338 A CB -1.062 17.795 19.000 -0.238 0.000 0.822 338 A HN 1.120 nan 8.150 nan 0.000 0.447 339 A N -0.837 121.847 122.820 -0.227 0.000 1.969 339 A HA -0.014 4.310 4.320 0.007 0.000 0.218 339 A C 2.407 179.788 177.584 -0.339 0.000 1.169 339 A CA 1.914 53.823 52.037 -0.214 0.000 0.635 339 A CB -0.734 18.183 19.000 -0.138 0.000 0.810 339 A HN 0.460 nan 8.150 nan 0.000 0.445 340 S N -0.128 115.306 115.700 -0.444 0.000 2.368 340 S HA -0.125 4.349 4.470 0.007 0.000 0.225 340 S C 1.858 175.832 174.600 -1.044 0.000 1.030 340 S CA 1.283 58.952 58.200 -0.885 0.000 0.999 340 S CB -0.241 62.346 63.200 -1.022 0.000 0.844 340 S HN 0.578 nan 8.310 nan 0.000 0.459 341 E N 1.265 121.155 120.200 -0.517 0.000 2.150 341 E HA -0.093 4.261 4.350 0.007 0.000 0.193 341 E C 1.980 178.540 176.600 -0.066 0.000 0.985 341 E CA 0.692 57.025 56.400 -0.111 0.000 0.814 341 E CB -0.217 29.486 29.700 0.005 0.000 0.752 341 E HN 0.627 nan 8.360 nan 0.000 0.466 342 E N 0.422 120.522 120.200 -0.165 0.000 2.051 342 E HA -0.135 4.219 4.350 0.007 0.000 0.192 342 E C 2.209 178.729 176.600 -0.133 0.000 0.991 342 E CA 0.841 57.173 56.400 -0.113 0.000 0.799 342 E CB -0.118 29.506 29.700 -0.127 0.000 0.748 342 E HN 0.226 nan 8.360 nan 0.000 0.449 343 I N 0.023 120.420 120.570 -0.288 0.000 2.353 343 I HA -0.217 3.957 4.170 0.007 0.000 0.248 343 I C 2.059 178.128 176.117 -0.081 0.000 1.119 343 I CA 0.625 61.724 61.300 -0.336 0.000 1.417 343 I CB -0.196 37.390 38.000 -0.690 0.000 1.078 343 I HN 0.222 nan 8.210 nan 0.000 0.421 344 W N 1.194 122.511 121.300 0.029 0.000 2.355 344 W HA -0.109 4.555 4.660 0.006 0.000 0.309 344 W C 1.971 178.586 176.519 0.160 0.000 1.206 344 W CA 0.895 58.335 57.345 0.159 0.000 1.284 344 W CB -1.218 28.444 29.460 0.337 0.000 1.145 344 W HN 0.201 nan 8.180 nan 0.000 0.502 345 N N 0.182 119.093 118.700 0.352 0.000 2.230 345 N HA -0.050 4.694 4.740 0.007 0.000 0.202 345 N C -0.477 175.120 175.510 0.146 0.000 1.119 345 N CA 0.445 53.648 53.050 0.255 0.000 0.851 345 N CB -0.207 38.432 38.487 0.254 0.000 0.990 345 N HN 0.018 nan 8.380 nan 0.000 0.497 346 D N 1.446 121.908 120.400 0.104 0.000 2.740 346 D HA -0.176 4.468 4.640 0.007 0.000 0.231 346 D C 0.206 176.535 176.300 0.048 0.000 1.194 346 D CA 0.806 54.841 54.000 0.057 0.000 0.673 346 D CB -1.116 39.726 40.800 0.070 0.000 0.995 346 D HN 0.541 nan 8.370 nan 0.000 0.411 347 I N -4.092 116.499 120.570 0.035 0.000 3.294 347 I HA 0.653 4.827 4.170 0.007 0.000 0.311 347 I C -0.192 175.925 176.117 0.001 0.000 1.111 347 I CA -0.982 60.334 61.300 0.026 0.000 0.976 347 I CB 2.219 40.243 38.000 0.040 0.000 1.260 347 I HN -0.204 nan 8.210 nan 0.000 0.474 348 S N 1.858 117.557 115.700 -0.002 0.000 2.532 348 S HA 0.658 5.131 4.470 0.007 0.000 0.299 348 S C -0.549 174.039 174.600 -0.021 0.000 1.105 348 S CA -0.485 57.705 58.200 -0.017 0.000 1.018 348 S CB 1.508 64.702 63.200 -0.010 0.000 1.021 348 S HN 0.408 nan 8.310 nan 0.000 0.483 349 I N 2.363 122.909 120.570 -0.039 0.000 2.354 349 I HA 0.251 4.425 4.170 0.007 0.000 0.292 349 I C -0.418 175.671 176.117 -0.046 0.000 0.989 349 I CA -0.821 60.451 61.300 -0.047 0.000 1.188 349 I CB 1.206 39.160 38.000 -0.076 0.000 1.342 349 I HN 0.455 nan 8.210 nan 0.000 0.457 350 D N 4.936 125.314 120.400 -0.036 0.000 2.472 350 D HA -0.085 4.559 4.640 0.007 0.000 0.237 350 D C 1.172 177.450 176.300 -0.036 0.000 1.141 350 D CA 0.391 54.373 54.000 -0.030 0.000 0.875 350 D CB 0.927 41.713 40.800 -0.024 0.000 1.192 350 D HN 0.601 nan 8.370 nan 0.000 0.450 351 E N 2.053 122.238 120.200 -0.026 0.000 2.219 351 E HA -0.209 4.145 4.350 0.007 0.000 0.198 351 E C 1.594 178.185 176.600 -0.015 0.000 0.998 351 E CA 0.888 57.278 56.400 -0.016 0.000 0.818 351 E CB 0.147 29.839 29.700 -0.012 0.000 0.741 351 E HN 0.377 nan 8.360 nan 0.000 0.477 352 I N 0.877 121.433 120.570 -0.022 0.000 2.252 352 I HA -0.240 3.934 4.170 0.007 0.000 0.245 352 I C 2.352 178.457 176.117 -0.021 0.000 1.102 352 I CA 1.085 62.374 61.300 -0.020 0.000 1.385 352 I CB -0.974 37.014 38.000 -0.019 0.000 1.064 352 I HN 0.262 nan 8.210 nan 0.000 0.414 353 I N 0.207 120.757 120.570 -0.034 0.000 2.208 353 I HA -0.259 3.915 4.170 0.007 0.000 0.245 353 I C 2.560 178.637 176.117 -0.067 0.000 1.097 353 I CA 0.975 62.244 61.300 -0.051 0.000 1.363 353 I CB -0.384 37.579 38.000 -0.062 0.000 1.051 353 I HN -0.020 nan 8.210 nan 0.000 0.413 354 V N 0.909 120.778 119.914 -0.075 0.000 2.255 354 V HA -0.306 3.818 4.120 0.007 0.000 0.247 354 V C 2.103 178.195 176.094 -0.004 0.000 1.051 354 V CA 2.165 64.399 62.300 -0.109 0.000 1.018 354 V CB -0.776 30.937 31.823 -0.184 0.000 0.641 354 V HN 0.427 nan 8.190 nan 0.000 0.445 355 D N -0.307 120.133 120.400 0.067 0.000 2.149 355 D HA -0.215 4.429 4.640 0.007 0.000 0.198 355 D C 2.092 178.490 176.300 0.164 0.000 0.990 355 D CA 1.552 55.633 54.000 0.135 0.000 0.839 355 D CB -0.210 40.611 40.800 0.036 0.000 0.948 355 D HN 0.645 nan 8.370 nan 0.000 0.460 356 E N 0.713 120.954 120.200 0.069 0.000 2.031 356 E HA -0.153 4.201 4.350 0.007 0.000 0.193 356 E C 2.352 178.966 176.600 0.023 0.000 0.994 356 E CA 0.707 57.133 56.400 0.043 0.000 0.800 356 E CB -0.068 29.634 29.700 0.002 0.000 0.752 356 E HN 0.225 nan 8.360 nan 0.000 0.447 357 I N 0.569 121.125 120.570 -0.025 0.000 2.264 357 I HA -0.236 3.938 4.170 0.007 0.000 0.248 357 I C 2.383 178.481 176.117 -0.032 0.000 1.111 357 I CA 0.930 62.176 61.300 -0.090 0.000 1.382 357 I CB -0.451 37.438 38.000 -0.185 0.000 1.060 357 I HN 0.205 nan 8.210 nan 0.000 0.418 358 F N 2.277 122.171 119.950 -0.093 0.000 2.075 358 F HA -0.253 4.277 4.527 0.006 0.000 0.297 358 F C 2.412 178.212 175.800 -0.001 0.000 1.113 358 F CA 1.942 59.922 58.000 -0.034 0.000 1.218 358 F CB -0.149 38.899 39.000 0.081 0.000 0.984 358 F HN -0.076 nan 8.300 nan 0.000 0.472 359 E N 0.120 120.450 120.200 0.216 0.000 2.058 359 E HA -0.188 4.166 4.350 0.007 0.000 0.194 359 E C 2.279 178.847 176.600 -0.053 0.000 0.997 359 E CA 1.790 58.231 56.400 0.068 0.000 0.801 359 E CB -0.595 29.190 29.700 0.142 0.000 0.746 359 E HN 0.314 nan 8.360 nan 0.000 0.450 360 V N 0.692 120.590 119.914 -0.027 0.000 2.255 360 V HA -0.269 3.855 4.120 0.007 0.000 0.247 360 V C 2.246 178.317 176.094 -0.038 0.000 1.051 360 V CA 1.422 63.712 62.300 -0.016 0.000 1.018 360 V CB -0.425 31.399 31.823 0.002 0.000 0.641 360 V HN 0.350 nan 8.190 nan 0.000 0.445 361 L N -0.238 120.921 121.223 -0.106 0.000 2.083 361 L HA -0.186 4.158 4.340 0.007 0.000 0.209 361 L C 2.516 179.242 176.870 -0.241 0.000 1.083 361 L CA 2.112 56.870 54.840 -0.137 0.000 0.752 361 L CB -1.073 40.860 42.059 -0.211 0.000 0.899 361 L HN 0.558 nan 8.230 nan 0.000 0.433 362 E N -0.257 119.728 120.200 -0.359 0.000 2.058 362 E HA -0.237 4.117 4.350 0.007 0.000 0.194 362 E C 1.880 178.367 176.600 -0.189 0.000 0.997 362 E CA 1.287 57.472 56.400 -0.359 0.000 0.801 362 E CB 0.277 29.676 29.700 -0.502 0.000 0.746 362 E HN 0.370 nan 8.360 nan 0.000 0.450 363 E N 0.848 120.970 120.200 -0.129 0.000 2.038 363 E HA -0.236 4.118 4.350 0.007 0.000 0.195 363 E C 1.989 178.549 176.600 -0.067 0.000 1.000 363 E CA 1.241 57.599 56.400 -0.071 0.000 0.803 363 E CB -0.462 29.215 29.700 -0.038 0.000 0.750 363 E HN 0.270 nan 8.360 nan 0.000 0.448 364 K N 0.777 121.142 120.400 -0.059 0.000 2.113 364 K HA -0.133 4.191 4.320 0.007 0.000 0.208 364 K C 2.211 178.764 176.600 -0.078 0.000 1.047 364 K CA 1.257 57.517 56.287 -0.046 0.000 0.928 364 K CB -0.167 32.330 32.500 -0.005 0.000 0.716 364 K HN 0.072 nan 8.250 nan 0.000 0.446 365 I N 0.864 121.344 120.570 -0.150 0.000 2.286 365 I HA -0.239 3.935 4.170 0.007 0.000 0.245 365 I C 1.963 178.029 176.117 -0.085 0.000 1.104 365 I CA 1.252 62.452 61.300 -0.166 0.000 1.397 365 I CB -0.212 37.643 38.000 -0.241 0.000 1.072 365 I HN 0.162 nan 8.210 nan 0.000 0.417 366 K N 0.676 121.029 120.400 -0.078 0.000 2.211 366 K HA -0.008 4.316 4.320 0.007 0.000 0.203 366 K C 1.143 177.720 176.600 -0.037 0.000 1.050 366 K CA 0.593 56.850 56.287 -0.051 0.000 0.945 366 K CB -0.176 32.296 32.500 -0.047 0.000 0.732 366 K HN 0.237 nan 8.250 nan 0.000 0.451 367 S N 0.000 115.678 115.700 -0.037 0.000 2.498 367 S HA 0.000 4.474 4.470 0.007 0.000 0.327 367 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 367 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 367 S HN 0.000 nan 8.310 nan 0.000 0.517