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 1m7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 6.269 127.492 121.223 0.001 0.000 2.275 2 L HA 0.583 4.940 4.340 0.030 0.000 0.288 2 L C -0.212 176.660 176.870 0.004 0.000 1.046 2 L CA 0.307 55.149 54.840 0.003 0.000 0.805 2 L CB 0.989 43.050 42.059 0.002 0.000 1.193 2 L HN 0.742 nan 8.230 nan 0.000 0.426 3 K N 3.921 124.325 120.400 0.007 0.000 3.834 3 K HA -0.155 4.182 4.320 0.030 0.000 0.276 3 K C -2.199 174.409 176.600 0.012 0.000 0.850 3 K CA 0.415 56.708 56.287 0.011 0.000 0.704 3 K CB -1.793 30.713 32.500 0.010 0.000 1.644 3 K HN 0.601 nan 8.250 nan 0.000 0.440 4 P HA 0.092 nan 4.420 nan 0.000 0.274 4 P C -0.090 177.224 177.300 0.024 0.000 1.237 4 P CA -0.312 62.792 63.100 0.007 0.000 0.793 4 P CB 0.625 32.322 31.700 -0.007 0.000 0.977 5 N N 0.397 119.117 118.700 0.033 0.000 2.497 5 N HA 0.222 4.980 4.740 0.030 0.000 0.271 5 N C -0.319 175.225 175.510 0.058 0.000 1.142 5 N CA -0.129 52.970 53.050 0.081 0.000 0.965 5 N CB 0.744 39.311 38.487 0.134 0.000 1.077 5 N HN 0.153 nan 8.380 nan 0.000 0.462 6 V N 0.634 120.602 119.914 0.091 0.000 2.715 6 V HA 0.750 4.888 4.120 0.030 0.000 0.310 6 V C 0.024 176.192 176.094 0.123 0.000 1.054 6 V CA -0.977 61.354 62.300 0.052 0.000 0.928 6 V CB 1.696 33.557 31.823 0.063 0.000 1.007 6 V HN 0.767 nan 8.190 nan 0.000 0.437 7 A N 4.379 127.237 122.820 0.064 0.000 2.350 7 A HA 0.871 5.208 4.320 0.030 0.000 0.324 7 A C -0.815 176.918 177.584 0.249 0.000 1.118 7 A CA -0.584 51.563 52.037 0.182 0.000 0.783 7 A CB 0.886 20.010 19.000 0.208 0.000 1.236 7 A HN 0.754 nan 8.150 nan 0.000 0.457 8 I N 2.019 122.726 120.570 0.227 0.000 2.385 8 I HA 0.418 4.606 4.170 0.030 0.000 0.294 8 I C -0.394 175.911 176.117 0.312 0.000 0.988 8 I CA -0.323 61.145 61.300 0.280 0.000 1.265 8 I CB 1.459 39.547 38.000 0.146 0.000 1.388 8 I HN 0.654 nan 8.210 nan 0.000 0.480 9 I N 7.467 128.283 120.570 0.411 0.000 2.466 9 I HA 0.651 4.839 4.170 0.030 0.000 0.289 9 I C -1.512 174.795 176.117 0.316 0.000 1.026 9 I CA -0.423 61.089 61.300 0.353 0.000 1.078 9 I CB 1.584 39.809 38.000 0.375 0.000 1.249 9 I HN 0.377 nan 8.210 nan 0.000 0.429 10 V N 6.482 126.493 119.914 0.161 0.000 3.178 10 V HA 0.887 5.025 4.120 0.030 0.000 0.302 10 V C -1.320 174.805 176.094 0.051 0.000 1.262 10 V CA -0.208 62.119 62.300 0.045 0.000 1.030 10 V CB 2.239 33.823 31.823 -0.398 0.000 1.074 10 V HN 0.874 nan 8.190 nan 0.000 0.438 11 A N 3.830 126.687 122.820 0.062 0.000 2.303 11 A HA 1.028 5.365 4.320 0.030 0.000 0.320 11 A C -0.261 177.360 177.584 0.062 0.000 1.192 11 A CA 0.084 52.145 52.037 0.040 0.000 0.821 11 A CB 1.297 20.329 19.000 0.053 0.000 1.188 11 A HN 2.168 nan 8.150 nan 0.000 0.492 12 A N 1.777 124.553 122.820 -0.074 0.000 2.515 12 A HA 0.685 5.023 4.320 0.030 0.000 0.298 12 A C -1.290 176.214 177.584 -0.134 0.000 1.059 12 A CA -0.523 51.497 52.037 -0.027 0.000 0.698 12 A CB 1.192 20.128 19.000 -0.107 0.000 1.289 12 A HN 1.508 nan 8.150 nan 0.000 0.404 13 L N 1.599 122.799 121.223 -0.039 0.000 2.276 13 L HA 0.422 4.780 4.340 0.030 0.000 0.286 13 L C 0.169 177.061 176.870 0.037 0.000 1.061 13 L CA 0.099 54.909 54.840 -0.050 0.000 0.807 13 L CB 0.474 42.582 42.059 0.082 0.000 1.177 13 L HN 0.659 nan 8.230 nan 0.000 0.429 14 K N 6.444 126.858 120.400 0.024 0.000 2.202 14 K HA 0.320 4.658 4.320 0.030 0.000 0.264 14 K C -1.778 174.862 176.600 0.066 0.000 1.010 14 K CA -1.296 55.017 56.287 0.044 0.000 0.940 14 K CB 0.721 33.244 32.500 0.038 0.000 0.983 14 K HN 0.491 nan 8.250 nan 0.000 0.475 15 P HA 0.077 nan 4.420 nan 0.000 0.257 15 P C 0.480 177.804 177.300 0.039 0.000 1.241 15 P CA 0.321 63.447 63.100 0.044 0.000 0.816 15 P CB 0.387 32.108 31.700 0.035 0.000 1.150 16 A N 0.599 123.459 122.820 0.067 0.000 2.119 16 A HA 0.108 4.446 4.320 0.030 0.000 0.216 16 A C 1.128 178.798 177.584 0.143 0.000 1.152 16 A CA 0.277 52.356 52.037 0.070 0.000 0.708 16 A CB -1.056 18.015 19.000 0.120 0.000 0.805 16 A HN 0.160 nan 8.150 nan 0.000 0.460 17 L N -1.831 119.462 121.223 0.118 0.000 3.533 17 L HA -0.177 4.180 4.340 0.030 0.000 0.477 17 L C 0.757 177.715 176.870 0.147 0.000 1.306 17 L CA -0.250 54.622 54.840 0.053 0.000 0.850 17 L CB -2.413 39.593 42.059 -0.089 0.000 1.654 17 L HN 0.441 nan 8.230 nan 0.000 0.863 18 G N 0.713 109.632 108.800 0.199 0.000 2.432 18 G HA2 0.538 4.516 3.960 0.030 0.000 0.257 18 G HA3 0.538 4.516 3.960 0.030 0.000 0.257 18 G C 0.866 175.756 174.900 -0.017 0.000 1.238 18 G CA 0.064 45.109 45.100 -0.091 0.000 0.838 18 G HN 0.627 nan 8.290 nan 0.000 0.547 19 I N -0.610 119.847 120.570 -0.188 0.000 4.526 19 I HA 0.558 4.745 4.170 0.030 0.000 0.330 19 I C 0.596 176.522 176.117 -0.318 0.000 1.323 19 I CA -0.122 61.103 61.300 -0.126 0.000 1.218 19 I CB 0.864 38.825 38.000 -0.065 0.000 1.233 19 I HN 0.644 nan 8.210 nan 0.000 0.430 20 G N 0.440 109.021 108.800 -0.366 0.000 2.559 20 G HA2 0.506 4.484 3.960 0.030 0.000 0.291 20 G HA3 0.506 4.484 3.960 0.030 0.000 0.291 20 G C -2.508 172.273 174.900 -0.198 0.000 1.424 20 G CA -0.566 44.335 45.100 -0.332 0.000 0.786 20 G HN 0.127 nan 8.290 nan 0.000 0.485 21 Y N -0.085 120.035 120.300 -0.299 0.000 2.299 21 Y HA 0.433 5.000 4.550 0.029 0.000 0.318 21 Y C 0.312 176.112 175.900 -0.166 0.000 1.205 21 Y CA 0.611 58.581 58.100 -0.217 0.000 1.106 21 Y CB 1.122 39.462 38.460 -0.200 0.000 1.246 21 Y HN 1.775 nan 8.280 nan 0.000 0.415 22 K N 3.026 123.080 120.400 -0.577 0.000 3.148 22 K HA -0.011 4.327 4.320 0.030 0.000 0.267 22 K C 1.181 177.636 176.600 -0.243 0.000 0.996 22 K CA 1.687 57.700 56.287 -0.457 0.000 0.737 22 K CB -2.624 29.516 32.500 -0.599 0.000 1.308 22 K HN 2.577 nan 8.250 nan 0.000 0.470 23 G N -1.858 106.823 108.800 -0.197 0.000 2.168 23 G HA2 -0.156 3.821 3.960 0.030 0.000 0.263 23 G HA3 -0.156 3.821 3.960 0.030 0.000 0.263 23 G C 0.177 174.994 174.900 -0.139 0.000 0.977 23 G CA 1.405 46.418 45.100 -0.145 0.000 0.659 23 G HN 2.195 nan 8.290 nan 0.000 0.533 24 K N -0.803 119.504 120.400 -0.155 0.000 2.395 24 K HA 0.858 5.195 4.320 0.030 0.000 0.245 24 K C -0.046 176.402 176.600 -0.254 0.000 1.017 24 K CA -1.469 54.718 56.287 -0.167 0.000 0.852 24 K CB 0.717 33.141 32.500 -0.127 0.000 1.311 24 K HN 0.079 nan 8.250 nan 0.000 0.452 25 M N 1.738 121.140 119.600 -0.329 0.000 2.211 25 M HA 0.246 4.744 4.480 0.030 0.000 0.356 25 M C -1.656 174.240 176.300 -0.674 0.000 1.216 25 M CA -1.835 53.094 55.300 -0.618 0.000 1.134 25 M CB 1.069 33.285 32.600 -0.639 0.000 1.564 25 M HN 0.489 nan 8.290 nan 0.000 0.463 26 P HA 0.034 nan 4.420 nan 0.000 0.249 26 P C -1.532 175.573 177.300 -0.324 0.000 1.241 26 P CA 0.592 63.331 63.100 -0.601 0.000 0.781 26 P CB -0.249 31.125 31.700 -0.543 0.000 1.088 27 W N -1.792 119.418 121.300 -0.150 0.000 3.005 27 W HA 0.579 5.257 4.660 0.030 0.000 0.343 27 W C -1.244 175.178 176.519 -0.162 0.000 1.243 27 W CA -1.341 55.881 57.345 -0.206 0.000 1.186 27 W CB 0.792 29.885 29.460 -0.610 0.000 1.453 27 W HN -0.415 nan 8.180 nan 0.000 0.575 28 R N 2.377 122.989 120.500 0.187 0.000 2.472 28 R HA 0.537 4.895 4.340 0.030 0.000 0.294 28 R C -1.863 174.504 176.300 0.111 0.000 1.243 28 R CA -0.533 55.637 56.100 0.116 0.000 1.023 28 R CB 0.513 30.854 30.300 0.069 0.000 1.157 28 R HN 0.766 nan 8.270 nan 0.000 0.530 29 L N 5.528 126.795 121.223 0.074 0.000 2.295 29 L HA 0.466 4.824 4.340 0.030 0.000 0.281 29 L C 1.340 178.251 176.870 0.068 0.000 1.018 29 L CA -0.690 54.154 54.840 0.006 0.000 0.841 29 L CB 1.690 43.563 42.059 -0.310 0.000 1.218 29 L HN 0.566 nan 8.230 nan 0.000 0.424 30 R N 1.415 121.981 120.500 0.110 0.000 2.081 30 R HA -0.125 4.233 4.340 0.030 0.000 0.235 30 R C 1.629 178.017 176.300 0.147 0.000 1.131 30 R CA 1.441 57.606 56.100 0.108 0.000 0.960 30 R CB 0.025 30.380 30.300 0.093 0.000 0.856 30 R HN 0.519 nan 8.270 nan 0.000 0.436 31 K N 0.138 120.665 120.400 0.211 0.000 2.155 31 K HA -0.107 4.231 4.320 0.030 0.000 0.203 31 K C 2.045 178.850 176.600 0.342 0.000 1.052 31 K CA 0.683 57.128 56.287 0.265 0.000 0.948 31 K CB 0.055 32.724 32.500 0.282 0.000 0.728 31 K HN 0.067 nan 8.250 nan 0.000 0.448 32 E N 1.468 121.861 120.200 0.323 0.000 2.072 32 E HA -0.146 4.222 4.350 0.030 0.000 0.191 32 E C 1.896 178.674 176.600 0.297 0.000 0.985 32 E CA 1.061 57.645 56.400 0.306 0.000 0.801 32 E CB -0.041 29.609 29.700 -0.084 0.000 0.750 32 E HN 0.274 nan 8.360 nan 0.000 0.452 33 I N 0.312 121.000 120.570 0.196 0.000 2.208 33 I HA -0.288 3.900 4.170 0.030 0.000 0.245 33 I C 2.874 179.129 176.117 0.230 0.000 1.097 33 I CA 1.207 62.624 61.300 0.196 0.000 1.363 33 I CB -0.356 37.708 38.000 0.106 0.000 1.051 33 I HN 0.027 nan 8.210 nan 0.000 0.413 34 R N 0.158 120.769 120.500 0.186 0.000 2.081 34 R HA -0.244 4.114 4.340 0.030 0.000 0.235 34 R C 2.540 178.916 176.300 0.127 0.000 1.131 34 R CA 1.795 57.976 56.100 0.136 0.000 0.960 34 R CB -0.467 29.910 30.300 0.128 0.000 0.856 34 R HN 0.398 nan 8.270 nan 0.000 0.436 35 Y N 0.097 120.427 120.300 0.050 0.000 2.097 35 Y HA -0.311 4.257 4.550 0.030 0.000 0.282 35 Y C 1.917 177.768 175.900 -0.083 0.000 1.152 35 Y CA 2.067 60.122 58.100 -0.074 0.000 1.136 35 Y CB -0.585 37.745 38.460 -0.216 0.000 0.975 35 Y HN 0.145 nan 8.280 nan 0.000 0.498 36 F N 1.492 121.362 119.950 -0.133 0.000 2.091 36 F HA -0.279 4.265 4.527 0.029 0.000 0.299 36 F C 2.530 178.177 175.800 -0.255 0.000 1.103 36 F CA 2.529 60.403 58.000 -0.211 0.000 1.228 36 F CB -0.508 38.481 39.000 -0.018 0.000 0.984 36 F HN 0.054 nan 8.300 nan 0.000 0.477 37 K N 0.146 120.397 120.400 -0.248 0.000 2.026 37 K HA -0.200 4.137 4.320 0.030 0.000 0.208 37 K C 1.781 178.170 176.600 -0.351 0.000 1.048 37 K CA 1.986 58.080 56.287 -0.321 0.000 0.929 37 K CB -0.421 32.028 32.500 -0.085 0.000 0.713 37 K HN 0.244 nan 8.250 nan 0.000 0.439 38 D N 0.491 120.726 120.400 -0.275 0.000 2.104 38 D HA -0.145 4.513 4.640 0.030 0.000 0.194 38 D C 2.012 178.103 176.300 -0.348 0.000 0.994 38 D CA 1.175 55.025 54.000 -0.251 0.000 0.830 38 D CB -0.239 40.459 40.800 -0.170 0.000 0.959 38 D HN 0.064 nan 8.370 nan 0.000 0.452 39 V N 1.114 120.700 119.914 -0.547 0.000 2.358 39 V HA -0.203 3.934 4.120 0.030 0.000 0.246 39 V C 2.655 178.378 176.094 -0.618 0.000 1.047 39 V CA 2.144 64.110 62.300 -0.558 0.000 1.035 39 V CB -0.982 30.384 31.823 -0.762 0.000 0.658 39 V HN 0.378 nan 8.190 nan 0.000 0.452 40 T N -1.840 112.206 114.554 -0.848 0.000 3.055 40 T HA -0.126 4.242 4.350 0.030 0.000 0.265 40 T C 1.684 176.165 174.700 -0.365 0.000 1.111 40 T CA 1.601 63.173 62.100 -0.880 0.000 1.118 40 T CB -0.363 67.865 68.868 -1.066 0.000 0.909 40 T HN 0.637 nan 8.240 nan 0.000 0.501 41 T N -0.904 113.477 114.554 -0.289 0.000 3.033 41 T HA 0.266 4.634 4.350 0.030 0.000 0.248 41 T C 1.133 175.782 174.700 -0.085 0.000 1.040 41 T CA -0.501 61.513 62.100 -0.143 0.000 1.133 41 T CB -0.120 68.667 68.868 -0.134 0.000 0.895 41 T HN 0.187 nan 8.240 nan 0.000 0.465 42 R N 3.010 123.449 120.500 -0.103 0.000 2.590 42 R HA 0.424 4.782 4.340 0.030 0.000 0.274 42 R C 0.178 176.457 176.300 -0.036 0.000 1.061 42 R CA 0.389 56.451 56.100 -0.064 0.000 1.081 42 R CB 0.460 30.715 30.300 -0.074 0.000 0.984 42 R HN 0.647 nan 8.270 nan 0.000 0.448 43 T N -2.688 111.846 114.554 -0.033 0.000 2.883 43 T HA 0.323 4.691 4.350 0.030 0.000 0.296 43 T C 0.934 175.611 174.700 -0.039 0.000 1.117 43 T CA -0.582 61.499 62.100 -0.033 0.000 1.006 43 T CB 1.985 70.841 68.868 -0.021 0.000 1.191 43 T HN 0.596 nan 8.240 nan 0.000 0.508 44 T N -2.625 111.902 114.554 -0.045 0.000 3.056 44 T HA 0.418 4.786 4.350 0.030 0.000 0.241 44 T C 1.135 175.816 174.700 -0.032 0.000 1.006 44 T CA 0.689 62.764 62.100 -0.041 0.000 1.115 44 T CB -0.705 68.132 68.868 -0.053 0.000 0.939 44 T HN 1.041 nan 8.240 nan 0.000 0.462 45 K N 2.741 123.121 120.400 -0.033 0.000 2.230 45 K HA 0.470 4.808 4.320 0.030 0.000 0.253 45 K C -1.097 175.491 176.600 -0.020 0.000 1.008 45 K CA -0.815 55.456 56.287 -0.025 0.000 0.910 45 K CB -1.163 31.321 32.500 -0.027 0.000 0.994 45 K HN 0.357 nan 8.250 nan 0.000 0.495 46 P HA -0.106 nan 4.420 nan 0.000 0.212 46 P C -0.161 177.133 177.300 -0.010 0.000 1.179 46 P CA 0.983 64.075 63.100 -0.012 0.000 0.898 46 P CB 0.314 32.008 31.700 -0.010 0.000 0.775 47 N N 0.528 119.222 118.700 -0.009 0.000 2.671 47 N HA 0.118 4.875 4.740 0.030 0.000 0.303 47 N C 0.117 175.623 175.510 -0.007 0.000 1.351 47 N CA 0.144 53.190 53.050 -0.007 0.000 0.991 47 N CB 0.454 38.938 38.487 -0.006 0.000 1.307 47 N HN 0.343 nan 8.380 nan 0.000 0.512 48 T N -1.543 113.005 114.554 -0.009 0.000 2.940 48 T HA 0.704 5.072 4.350 0.030 0.000 0.288 48 T C -0.066 174.632 174.700 -0.003 0.000 1.045 48 T CA -0.869 61.226 62.100 -0.007 0.000 1.018 48 T CB 2.436 71.296 68.868 -0.013 0.000 1.151 48 T HN 0.290 nan 8.240 nan 0.000 0.529 49 R N 0.310 120.811 120.500 0.002 0.000 2.764 49 R HA 0.604 4.962 4.340 0.030 0.000 0.270 49 R C -1.286 175.029 176.300 0.025 0.000 1.014 49 R CA -1.097 55.011 56.100 0.012 0.000 0.904 49 R CB 0.902 31.212 30.300 0.016 0.000 1.236 49 R HN 0.508 nan 8.270 nan 0.000 0.466 50 N N -0.304 118.426 118.700 0.050 0.000 2.482 50 N HA 0.531 5.289 4.740 0.030 0.000 0.279 50 N C -0.974 174.595 175.510 0.099 0.000 1.182 50 N CA -0.496 52.610 53.050 0.094 0.000 0.969 50 N CB 1.799 40.415 38.487 0.214 0.000 1.201 50 N HN 0.712 nan 8.380 nan 0.000 0.523 51 A N 0.110 122.996 122.820 0.110 0.000 2.324 51 A HA 0.617 4.954 4.320 0.030 0.000 0.330 51 A C -0.293 177.402 177.584 0.186 0.000 1.165 51 A CA -0.681 51.422 52.037 0.110 0.000 0.813 51 A CB 0.606 19.644 19.000 0.062 0.000 1.197 51 A HN 0.439 nan 8.150 nan 0.000 0.484 52 V N 0.782 120.800 119.914 0.174 0.000 2.495 52 V HA 0.800 4.937 4.120 0.030 0.000 0.298 52 V C -0.475 175.723 176.094 0.173 0.000 1.031 52 V CA -0.716 61.718 62.300 0.223 0.000 0.871 52 V CB 0.830 32.788 31.823 0.225 0.000 0.988 52 V HN 1.128 nan 8.190 nan 0.000 0.432 53 I N 4.782 125.456 120.570 0.174 0.000 2.474 53 I HA 0.914 5.102 4.170 0.030 0.000 0.294 53 I C -0.419 175.761 176.117 0.105 0.000 1.005 53 I CA -0.806 60.561 61.300 0.112 0.000 1.113 53 I CB 1.869 39.918 38.000 0.082 0.000 1.289 53 I HN 1.065 nan 8.210 nan 0.000 0.436 54 M N 4.551 124.193 119.600 0.070 0.000 2.569 54 M HA 0.819 5.316 4.480 0.030 0.000 0.279 54 M C -0.336 175.968 176.300 0.008 0.000 1.253 54 M CA -0.736 54.590 55.300 0.044 0.000 0.867 54 M CB 1.506 34.180 32.600 0.123 0.000 1.727 54 M HN 0.750 nan 8.290 nan 0.000 0.467 55 G N 0.675 109.459 108.800 -0.027 0.000 2.539 55 G HA2 0.310 4.288 3.960 0.030 0.000 0.258 55 G HA3 0.310 4.288 3.960 0.030 0.000 0.258 55 G C 0.252 175.154 174.900 0.004 0.000 1.202 55 G CA -0.578 44.496 45.100 -0.044 0.000 0.851 55 G HN 1.012 nan 8.290 nan 0.000 0.556 56 R N 0.354 120.830 120.500 -0.041 0.000 2.105 56 R HA -0.107 4.250 4.340 0.030 0.000 0.239 56 R C 2.252 178.610 176.300 0.097 0.000 1.135 56 R CA 1.719 57.827 56.100 0.013 0.000 0.967 56 R CB -0.189 30.040 30.300 -0.119 0.000 0.861 56 R HN 0.602 nan 8.270 nan 0.000 0.442 57 K N -0.883 119.531 120.400 0.024 0.000 2.097 57 K HA -0.069 4.268 4.320 0.030 0.000 0.205 57 K C 2.029 178.649 176.600 0.034 0.000 1.050 57 K CA 1.857 58.155 56.287 0.019 0.000 0.938 57 K CB -0.064 32.420 32.500 -0.026 0.000 0.718 57 K HN 0.184 nan 8.250 nan 0.000 0.442 58 T N 0.811 115.389 114.554 0.039 0.000 2.737 58 T HA -0.184 4.184 4.350 0.030 0.000 0.265 58 T C 1.218 175.992 174.700 0.124 0.000 1.038 58 T CA 0.973 63.098 62.100 0.041 0.000 1.144 58 T CB -0.272 68.599 68.868 0.006 0.000 0.866 58 T HN 0.457 nan 8.240 nan 0.000 0.434 59 W N 2.243 123.543 121.300 -0.001 0.000 2.318 59 W HA -0.180 4.498 4.660 0.029 0.000 0.313 59 W C 1.765 178.302 176.519 0.030 0.000 1.221 59 W CA 1.501 58.866 57.345 0.034 0.000 1.266 59 W CB -0.214 29.282 29.460 0.059 0.000 1.150 59 W HN 0.401 nan 8.180 nan 0.000 0.496 60 E N 0.084 120.361 120.200 0.129 0.000 2.204 60 E HA -0.199 4.169 4.350 0.030 0.000 0.195 60 E C 2.264 178.818 176.600 -0.077 0.000 0.990 60 E CA 1.672 58.067 56.400 -0.009 0.000 0.821 60 E CB -0.268 29.474 29.700 0.070 0.000 0.750 60 E HN 0.230 nan 8.360 nan 0.000 0.477 61 S N 0.396 116.063 115.700 -0.054 0.000 2.489 61 S HA -0.018 4.470 4.470 0.030 0.000 0.228 61 S C 0.902 175.456 174.600 -0.077 0.000 0.995 61 S CA 0.011 58.174 58.200 -0.062 0.000 0.934 61 S CB -0.235 62.932 63.200 -0.055 0.000 0.771 61 S HN 0.054 nan 8.310 nan 0.000 0.522 62 I N 3.040 123.538 120.570 -0.121 0.000 2.371 62 I HA 0.315 4.503 4.170 0.030 0.000 0.290 62 I C -2.472 173.561 176.117 -0.140 0.000 1.028 62 I CA -2.667 58.568 61.300 -0.108 0.000 1.345 62 I CB 0.832 38.734 38.000 -0.163 0.000 1.407 62 I HN -0.013 nan 8.210 nan 0.000 0.501 63 P HA -0.073 nan 4.420 nan 0.000 0.262 63 P C 0.425 177.580 177.300 -0.241 0.000 1.182 63 P CA -0.088 62.955 63.100 -0.097 0.000 0.761 63 P CB 0.449 32.166 31.700 0.028 0.000 0.795 64 Q N 3.538 123.182 119.800 -0.261 0.000 2.173 64 Q HA -0.289 4.068 4.340 0.030 0.000 0.208 64 Q C 0.850 176.671 176.000 -0.299 0.000 0.989 64 Q CA 1.789 57.432 55.803 -0.268 0.000 0.872 64 Q CB -0.632 27.998 28.738 -0.181 0.000 0.909 64 Q HN 0.276 nan 8.270 nan 0.000 0.420 65 K N 0.372 120.508 120.400 -0.439 0.000 2.209 65 K HA -0.072 4.266 4.320 0.030 0.000 0.204 65 K C 0.919 177.225 176.600 -0.491 0.000 1.048 65 K CA 1.241 57.202 56.287 -0.544 0.000 0.940 65 K CB -0.096 31.888 32.500 -0.859 0.000 0.729 65 K HN 0.327 nan 8.250 nan 0.000 0.451 66 F N 1.159 121.053 119.950 -0.093 0.000 2.639 66 F HA 0.239 4.784 4.527 0.030 0.000 0.302 66 F C 0.317 176.049 175.800 -0.115 0.000 1.097 66 F CA -0.804 57.147 58.000 -0.082 0.000 1.294 66 F CB -0.137 38.825 39.000 -0.064 0.000 1.027 66 F HN -0.109 nan 8.300 nan 0.000 0.550 67 R N 0.648 121.098 120.500 -0.083 0.000 2.750 67 R HA 0.625 4.982 4.340 0.030 0.000 0.281 67 R C -3.142 173.138 176.300 -0.033 0.000 0.972 67 R CA -1.816 54.172 56.100 -0.187 0.000 0.912 67 R CB 1.080 30.938 30.300 -0.737 0.000 1.187 67 R HN -0.204 nan 8.270 nan 0.000 0.464 68 P HA 0.106 nan 4.420 nan 0.000 0.272 68 P C -0.227 177.179 177.300 0.175 0.000 1.230 68 P CA -0.456 62.813 63.100 0.281 0.000 0.788 68 P CB 0.674 32.591 31.700 0.361 0.000 0.949 69 L N 2.895 124.244 121.223 0.210 0.000 2.499 69 L HA 0.150 4.508 4.340 0.030 0.000 0.273 69 L C -1.647 175.292 176.870 0.115 0.000 1.195 69 L CA -1.635 53.294 54.840 0.149 0.000 0.882 69 L CB -0.368 41.796 42.059 0.175 0.000 1.133 69 L HN 0.272 nan 8.230 nan 0.000 0.483 70 P HA 0.061 nan 4.420 nan 0.000 0.274 70 P C -0.434 176.887 177.300 0.036 0.000 1.231 70 P CA -0.056 63.080 63.100 0.060 0.000 0.790 70 P CB 0.739 32.468 31.700 0.049 0.000 0.951 71 D N -1.078 119.341 120.400 0.032 0.000 3.079 71 D HA -0.170 4.487 4.640 0.030 0.000 0.214 71 D C -0.068 176.242 176.300 0.017 0.000 1.145 71 D CA 1.231 55.240 54.000 0.016 0.000 0.958 71 D CB -1.058 39.740 40.800 -0.003 0.000 1.117 71 D HN 0.567 nan 8.370 nan 0.000 0.416 72 R N -0.422 120.100 120.500 0.037 0.000 2.725 72 R HA 0.546 4.903 4.340 0.030 0.000 0.277 72 R C -0.652 175.689 176.300 0.069 0.000 0.987 72 R CA -1.008 55.122 56.100 0.049 0.000 0.901 72 R CB 1.748 32.078 30.300 0.049 0.000 1.207 72 R HN -0.037 nan 8.270 nan 0.000 0.463 73 L N 2.473 123.734 121.223 0.064 0.000 2.418 73 L HA 0.212 4.570 4.340 0.030 0.000 0.274 73 L C -0.658 176.259 176.870 0.078 0.000 1.135 73 L CA 0.456 55.332 54.840 0.059 0.000 0.870 73 L CB 0.217 42.300 42.059 0.041 0.000 1.154 73 L HN 0.518 nan 8.230 nan 0.000 0.462 74 N N 6.750 125.500 118.700 0.082 0.000 2.438 74 N HA 0.424 5.182 4.740 0.030 0.000 0.282 74 N C -0.988 174.522 175.510 0.000 0.000 1.037 74 N CA -0.498 52.608 53.050 0.094 0.000 0.942 74 N CB 1.554 40.156 38.487 0.193 0.000 1.136 74 N HN 0.519 nan 8.380 nan 0.000 0.481 75 I N 3.127 123.702 120.570 0.009 0.000 2.406 75 I HA 0.383 4.570 4.170 0.030 0.000 0.290 75 I C -0.771 175.314 176.117 -0.053 0.000 0.999 75 I CA -0.801 60.485 61.300 -0.023 0.000 1.124 75 I CB 1.458 39.469 38.000 0.017 0.000 1.289 75 I HN 0.281 nan 8.210 nan 0.000 0.441 76 I N 6.993 127.495 120.570 -0.112 0.000 2.406 76 I HA 0.387 4.575 4.170 0.030 0.000 0.290 76 I C -0.342 175.760 176.117 -0.025 0.000 0.999 76 I CA -0.206 61.013 61.300 -0.136 0.000 1.124 76 I CB 1.435 39.199 38.000 -0.393 0.000 1.289 76 I HN 0.293 nan 8.210 nan 0.000 0.441 77 L N 4.909 126.101 121.223 -0.052 0.000 2.309 77 L HA 0.735 5.093 4.340 0.030 0.000 0.282 77 L C 0.103 176.824 176.870 -0.247 0.000 1.036 77 L CA -0.366 54.427 54.840 -0.078 0.000 0.806 77 L CB 1.661 43.687 42.059 -0.054 0.000 1.220 77 L HN 0.665 nan 8.230 nan 0.000 0.429 78 S N 1.596 117.060 115.700 -0.393 0.000 2.533 78 S HA 0.382 4.870 4.470 0.030 0.000 0.271 78 S C 0.401 174.788 174.600 -0.356 0.000 1.143 78 S CA -0.745 57.090 58.200 -0.608 0.000 0.891 78 S CB 1.781 64.110 63.200 -1.452 0.000 1.105 78 S HN 0.699 nan 8.310 nan 0.000 0.468 79 R N 1.455 121.809 120.500 -0.243 0.000 2.237 79 R HA -0.010 4.347 4.340 0.030 0.000 0.219 79 R C 1.691 177.923 176.300 -0.113 0.000 1.080 79 R CA 1.412 57.432 56.100 -0.133 0.000 0.995 79 R CB -0.147 30.096 30.300 -0.095 0.000 0.875 79 R HN 0.709 nan 8.270 nan 0.000 0.462 80 S N -0.968 114.625 115.700 -0.178 0.000 2.575 80 S HA 0.088 4.575 4.470 0.030 0.000 0.215 80 S C 0.004 174.626 174.600 0.037 0.000 0.966 80 S CA -0.403 57.748 58.200 -0.081 0.000 0.911 80 S CB 0.104 63.253 63.200 -0.085 0.000 0.780 80 S HN 0.033 nan 8.310 nan 0.000 0.514 81 Y N 2.751 123.018 120.300 -0.055 0.000 2.299 81 Y HA 0.587 5.155 4.550 0.030 0.000 0.326 81 Y C 0.736 176.629 175.900 -0.012 0.000 1.164 81 Y CA -1.871 56.203 58.100 -0.042 0.000 1.234 81 Y CB 0.346 38.744 38.460 -0.103 0.000 1.219 81 Y HN 0.119 nan 8.280 nan 0.000 0.497 82 E N 1.651 121.964 120.200 0.188 0.000 2.318 82 E HA 0.154 4.521 4.350 0.030 0.000 0.265 82 E C -0.551 176.098 176.600 0.081 0.000 1.069 82 E CA -0.696 55.760 56.400 0.094 0.000 0.893 82 E CB 0.583 30.317 29.700 0.057 0.000 1.076 82 E HN 0.491 nan 8.360 nan 0.000 0.414 83 N N 2.348 121.079 118.700 0.052 0.000 2.406 83 N HA 0.046 4.804 4.740 0.030 0.000 0.265 83 N C -0.229 175.286 175.510 0.008 0.000 1.203 83 N CA 0.326 53.397 53.050 0.036 0.000 0.945 83 N CB 0.579 39.083 38.487 0.027 0.000 1.165 83 N HN 0.433 nan 8.380 nan 0.000 0.485 84 E N 2.192 122.387 120.200 -0.009 0.000 2.331 84 E HA 0.363 4.731 4.350 0.030 0.000 0.275 84 E C -1.072 175.477 176.600 -0.085 0.000 0.895 84 E CA -0.649 55.719 56.400 -0.053 0.000 0.753 84 E CB 1.588 31.235 29.700 -0.088 0.000 1.216 84 E HN 0.345 nan 8.360 nan 0.000 0.434 85 I N 6.189 126.711 120.570 -0.081 0.000 2.337 85 I HA 0.145 4.332 4.170 0.030 0.000 0.291 85 I C 1.045 177.085 176.117 -0.128 0.000 1.046 85 I CA -0.038 61.209 61.300 -0.088 0.000 1.324 85 I CB 0.675 38.641 38.000 -0.056 0.000 1.409 85 I HN 0.694 nan 8.210 nan 0.000 0.494 86 I N 4.577 125.038 120.570 -0.181 0.000 2.206 86 I HA -0.122 4.066 4.170 0.030 0.000 0.239 86 I C 0.553 176.600 176.117 -0.117 0.000 1.078 86 I CA 1.173 62.352 61.300 -0.201 0.000 1.367 86 I CB -0.058 37.743 38.000 -0.332 0.000 1.078 86 I HN 0.707 nan 8.210 nan 0.000 0.413 87 D N -2.015 118.333 120.400 -0.086 0.000 2.895 87 D HA 0.050 4.708 4.640 0.030 0.000 0.320 87 D C 0.107 176.388 176.300 -0.032 0.000 1.249 87 D CA -0.532 53.440 54.000 -0.046 0.000 0.997 87 D CB 0.150 40.933 40.800 -0.028 0.000 1.430 87 D HN -0.179 nan 8.370 nan 0.000 0.558 88 D N -1.734 118.657 120.400 -0.015 0.000 2.309 88 D HA -0.038 4.620 4.640 0.030 0.000 0.212 88 D C 0.590 176.892 176.300 0.003 0.000 0.968 88 D CA 0.998 54.994 54.000 -0.006 0.000 0.882 88 D CB 0.103 40.903 40.800 -0.000 0.000 0.918 88 D HN 0.252 nan 8.370 nan 0.000 0.503 89 N N -0.808 117.899 118.700 0.011 0.000 2.227 89 N HA 0.184 4.942 4.740 0.030 0.000 0.196 89 N C -0.354 175.173 175.510 0.029 0.000 1.142 89 N CA 0.096 53.167 53.050 0.034 0.000 0.887 89 N CB 1.613 40.138 38.487 0.064 0.000 1.022 89 N HN 0.215 nan 8.380 nan 0.000 0.500 90 I N 1.202 121.762 120.570 -0.016 0.000 2.569 90 I HA 0.414 4.602 4.170 0.030 0.000 0.290 90 I C -0.900 175.148 176.117 -0.116 0.000 1.088 90 I CA -0.530 60.724 61.300 -0.076 0.000 1.047 90 I CB 2.601 40.538 38.000 -0.105 0.000 1.237 90 I HN -0.313 nan 8.210 nan 0.000 0.421 91 I N 4.529 125.037 120.570 -0.103 0.000 2.608 91 I HA 0.401 4.589 4.170 0.030 0.000 0.295 91 I C -0.618 175.493 176.117 -0.009 0.000 1.049 91 I CA -0.555 60.701 61.300 -0.073 0.000 1.063 91 I CB 2.147 40.128 38.000 -0.031 0.000 1.248 91 I HN 0.519 nan 8.210 nan 0.000 0.424 92 H N 3.856 122.801 119.070 -0.207 0.000 2.469 92 H HA 0.792 5.365 4.556 0.030 0.000 0.342 92 H C -0.686 174.622 175.328 -0.033 0.000 1.115 92 H CA -0.796 55.117 56.048 -0.225 0.000 1.204 92 H CB 2.174 31.576 29.762 -0.601 0.000 1.492 92 H HN 0.729 nan 8.280 nan 0.000 0.499 93 A N 1.182 124.106 122.820 0.174 0.000 2.609 93 A HA 0.327 4.664 4.320 0.030 0.000 0.291 93 A C 0.179 177.826 177.584 0.104 0.000 1.096 93 A CA -0.388 51.717 52.037 0.113 0.000 0.684 93 A CB 1.203 20.237 19.000 0.057 0.000 1.282 93 A HN 0.683 nan 8.150 nan 0.000 0.412 94 S N -0.679 115.055 115.700 0.057 0.000 2.539 94 S HA 0.437 4.924 4.470 0.030 0.000 0.221 94 S C 0.406 175.006 174.600 -0.001 0.000 0.987 94 S CA 0.706 58.913 58.200 0.012 0.000 0.929 94 S CB -0.444 62.762 63.200 0.010 0.000 0.832 94 S HN 2.093 nan 8.310 nan 0.000 0.492 95 S N -0.100 115.606 115.700 0.011 0.000 2.537 95 S HA 0.542 5.029 4.470 0.030 0.000 0.270 95 S C 0.348 174.958 174.600 0.016 0.000 1.142 95 S CA -0.813 57.393 58.200 0.009 0.000 0.870 95 S CB 0.815 64.021 63.200 0.010 0.000 1.112 95 S HN 0.154 nan 8.310 nan 0.000 0.466 96 I N 1.119 121.699 120.570 0.018 0.000 2.163 96 I HA -0.169 4.019 4.170 0.030 0.000 0.243 96 I C 2.344 178.474 176.117 0.022 0.000 1.085 96 I CA 1.954 63.268 61.300 0.024 0.000 1.347 96 I CB -0.150 37.869 38.000 0.032 0.000 1.044 96 I HN 1.015 nan 8.210 nan 0.000 0.408 97 E N 0.007 120.218 120.200 0.019 0.000 2.106 97 E HA -0.177 4.191 4.350 0.030 0.000 0.192 97 E C 2.180 178.789 176.600 0.014 0.000 0.984 97 E CA 1.342 57.752 56.400 0.017 0.000 0.806 97 E CB 0.104 29.814 29.700 0.015 0.000 0.750 97 E HN 0.512 nan 8.360 nan 0.000 0.458 98 S N 0.274 115.983 115.700 0.015 0.000 2.382 98 S HA -0.187 4.300 4.470 0.030 0.000 0.228 98 S C 2.122 176.731 174.600 0.015 0.000 1.027 98 S CA 1.212 59.420 58.200 0.014 0.000 0.991 98 S CB -0.289 62.921 63.200 0.017 0.000 0.823 98 S HN 0.422 nan 8.310 nan 0.000 0.469 99 S N 2.479 118.190 115.700 0.018 0.000 2.368 99 S HA -0.025 4.462 4.470 0.030 0.000 0.225 99 S C 1.808 176.415 174.600 0.012 0.000 1.030 99 S CA 0.950 59.160 58.200 0.017 0.000 0.999 99 S CB -0.819 62.393 63.200 0.021 0.000 0.844 99 S HN 0.458 nan 8.310 nan 0.000 0.459 100 L N 1.687 122.917 121.223 0.013 0.000 2.201 100 L HA -0.038 4.320 4.340 0.030 0.000 0.212 100 L C 2.343 179.216 176.870 0.006 0.000 1.105 100 L CA 0.859 55.705 54.840 0.009 0.000 0.775 100 L CB -0.796 41.269 42.059 0.010 0.000 0.913 100 L HN 0.335 nan 8.230 nan 0.000 0.440 101 N N 0.050 118.754 118.700 0.006 0.000 2.381 101 N HA -0.096 4.661 4.740 0.030 0.000 0.182 101 N C 1.468 176.978 175.510 0.001 0.000 1.025 101 N CA 0.950 54.003 53.050 0.004 0.000 0.888 101 N CB 0.045 38.534 38.487 0.004 0.000 0.965 101 N HN 0.218 nan 8.380 nan 0.000 0.438 102 L N 0.486 121.709 121.223 0.001 0.000 2.591 102 L HA 0.142 4.500 4.340 0.030 0.000 0.228 102 L C 0.770 177.638 176.870 -0.004 0.000 1.133 102 L CA 0.235 55.074 54.840 -0.003 0.000 0.880 102 L CB -1.086 40.970 42.059 -0.004 0.000 1.033 102 L HN -0.094 nan 8.230 nan 0.000 0.450 103 V N -2.057 117.856 119.914 -0.001 0.000 2.769 103 V HA 0.930 5.068 4.120 0.030 0.000 0.312 103 V C -0.044 176.049 176.094 -0.002 0.000 1.058 103 V CA -0.463 61.836 62.300 -0.001 0.000 0.952 103 V CB 1.981 33.806 31.823 0.002 0.000 1.019 103 V HN 0.296 nan 8.190 nan 0.000 0.445 104 S N 0.699 116.398 115.700 -0.003 0.000 2.579 104 S HA 0.705 5.193 4.470 0.030 0.000 0.272 104 S C 0.092 174.690 174.600 -0.004 0.000 1.141 104 S CA 0.415 58.613 58.200 -0.004 0.000 0.843 104 S CB 1.128 64.326 63.200 -0.005 0.000 1.122 104 S HN 2.591 nan 8.310 nan 0.000 0.468 105 D N -1.434 118.963 120.400 -0.006 0.000 2.800 105 D HA -0.038 4.619 4.640 0.030 0.000 0.232 105 D C -0.129 176.168 176.300 -0.006 0.000 1.137 105 D CA 0.989 54.985 54.000 -0.006 0.000 0.718 105 D CB -2.233 38.564 40.800 -0.005 0.000 1.084 105 D HN 1.038 nan 8.370 nan 0.000 0.432 106 V N -0.514 119.395 119.914 -0.008 0.000 2.513 106 V HA 0.575 4.713 4.120 0.030 0.000 0.299 106 V C 1.267 177.348 176.094 -0.021 0.000 1.035 106 V CA 0.225 62.520 62.300 -0.008 0.000 0.889 106 V CB 1.802 33.623 31.823 -0.004 0.000 0.988 106 V HN 0.525 nan 8.190 nan 0.000 0.440 107 E N 3.980 124.165 120.200 -0.026 0.000 2.052 107 E HA 0.197 4.565 4.350 0.030 0.000 0.192 107 E C 0.566 177.117 176.600 -0.082 0.000 0.958 107 E CA 0.250 56.621 56.400 -0.047 0.000 0.835 107 E CB 0.485 30.157 29.700 -0.046 0.000 0.811 107 E HN 0.605 nan 8.360 nan 0.000 0.462 108 R N 0.061 120.503 120.500 -0.097 0.000 2.832 108 R HA 0.507 4.865 4.340 0.030 0.000 0.271 108 R C -1.299 174.851 176.300 -0.249 0.000 0.996 108 R CA -0.715 55.250 56.100 -0.225 0.000 0.977 108 R CB 2.544 32.624 30.300 -0.366 0.000 1.168 108 R HN 0.080 nan 8.270 nan 0.000 0.482 109 V N 2.718 122.405 119.914 -0.379 0.000 2.540 109 V HA 0.614 4.752 4.120 0.030 0.000 0.302 109 V C -1.653 174.183 176.094 -0.429 0.000 1.035 109 V CA -0.503 61.652 62.300 -0.241 0.000 0.873 109 V CB 1.128 32.902 31.823 -0.082 0.000 0.992 109 V HN 0.563 nan 8.190 nan 0.000 0.428 110 F N 5.874 125.883 119.950 0.099 0.000 2.540 110 F HA 0.613 5.157 4.527 0.028 0.000 0.317 110 F C 0.132 176.023 175.800 0.152 0.000 1.104 110 F CA -0.664 57.419 58.000 0.138 0.000 0.913 110 F CB 2.008 41.086 39.000 0.129 0.000 1.170 110 F HN 0.311 nan 8.300 nan 0.000 0.450 111 I N 4.668 125.451 120.570 0.354 0.000 2.325 111 I HA 0.263 4.451 4.170 0.030 0.000 0.291 111 I C 0.863 177.202 176.117 0.370 0.000 1.019 111 I CA -0.165 61.305 61.300 0.283 0.000 1.302 111 I CB 1.214 39.364 38.000 0.251 0.000 1.401 111 I HN 0.675 nan 8.210 nan 0.000 0.485 112 I N 3.152 123.880 120.570 0.264 0.000 3.976 112 I HA 0.654 4.842 4.170 0.030 0.000 0.337 112 I C 0.571 176.694 176.117 0.009 0.000 1.359 112 I CA -0.162 61.306 61.300 0.279 0.000 1.098 112 I CB 0.177 38.422 38.000 0.408 0.000 1.027 112 I HN 0.665 nan 8.210 nan 0.000 0.394 113 G N 0.157 108.716 108.800 -0.401 0.000 2.354 113 G HA2 0.267 4.245 3.960 0.030 0.000 0.582 113 G HA3 0.267 4.245 3.960 0.030 0.000 0.582 113 G C -0.367 174.261 174.900 -0.452 0.000 1.316 113 G CA -0.559 44.023 45.100 -0.862 0.000 0.995 113 G HN 0.495 nan 8.290 nan 0.000 0.573 114 G N -1.271 107.316 108.800 -0.356 0.000 2.695 114 G HA2 0.721 4.698 3.960 0.030 0.000 0.213 114 G HA3 0.721 4.698 3.960 0.030 0.000 0.213 114 G C 1.615 176.332 174.900 -0.305 0.000 1.406 114 G CA 1.214 46.111 45.100 -0.339 0.000 1.049 114 G HN 1.949 nan 8.290 nan 0.000 0.573 115 A N -0.851 121.939 122.820 -0.050 0.000 1.892 115 A HA -0.119 4.219 4.320 0.030 0.000 0.218 115 A C 2.105 179.741 177.584 0.087 0.000 1.188 115 A CA 2.406 54.501 52.037 0.097 0.000 0.631 115 A CB -0.753 18.275 19.000 0.046 0.000 0.822 115 A HN 0.740 nan 8.150 nan 0.000 0.447 116 E N -0.442 119.766 120.200 0.015 0.000 2.051 116 E HA -0.182 4.186 4.350 0.030 0.000 0.192 116 E C 1.910 178.531 176.600 0.035 0.000 0.991 116 E CA 1.333 57.748 56.400 0.025 0.000 0.799 116 E CB -0.168 29.528 29.700 -0.007 0.000 0.748 116 E HN 0.495 nan 8.360 nan 0.000 0.449 117 I N 0.717 121.272 120.570 -0.025 0.000 2.118 117 I HA -0.292 3.896 4.170 0.030 0.000 0.241 117 I C 2.298 178.471 176.117 0.093 0.000 1.070 117 I CA 1.505 62.791 61.300 -0.023 0.000 1.327 117 I CB -1.458 36.464 38.000 -0.131 0.000 1.034 117 I HN 0.249 nan 8.210 nan 0.000 0.405 118 Y N 1.556 121.927 120.300 0.119 0.000 2.097 118 Y HA -0.224 4.346 4.550 0.033 0.000 0.282 118 Y C 2.532 178.601 175.900 0.282 0.000 1.152 118 Y CA 1.299 59.531 58.100 0.220 0.000 1.136 118 Y CB -1.212 37.399 38.460 0.251 0.000 0.975 118 Y HN 0.298 nan 8.280 nan 0.000 0.498 119 N N -0.113 118.828 118.700 0.402 0.000 2.309 119 N HA -0.135 4.623 4.740 0.030 0.000 0.182 119 N C 1.723 177.348 175.510 0.191 0.000 1.018 119 N CA 1.236 54.465 53.050 0.298 0.000 0.876 119 N CB -0.138 38.471 38.487 0.204 0.000 0.972 119 N HN 0.485 nan 8.380 nan 0.000 0.434 120 E N -0.244 120.047 120.200 0.151 0.000 2.099 120 E HA 0.129 4.497 4.350 0.030 0.000 0.191 120 E C 1.341 177.994 176.600 0.087 0.000 0.962 120 E CA 0.181 56.639 56.400 0.096 0.000 0.826 120 E CB 0.114 29.854 29.700 0.066 0.000 0.788 120 E HN 0.005 nan 8.360 nan 0.000 0.461 121 L N 0.790 122.072 121.223 0.099 0.000 2.465 121 L HA -0.003 4.354 4.340 0.030 0.000 0.224 121 L C 1.937 178.842 176.870 0.060 0.000 1.145 121 L CA 0.593 55.482 54.840 0.082 0.000 0.834 121 L CB -0.347 41.765 42.059 0.088 0.000 0.944 121 L HN 0.258 nan 8.230 nan 0.000 0.451 122 I N -0.042 120.540 120.570 0.020 0.000 2.454 122 I HA -0.231 3.957 4.170 0.030 0.000 0.254 122 I C 1.733 177.869 176.117 0.030 0.000 1.156 122 I CA 1.395 62.623 61.300 -0.120 0.000 1.433 122 I CB -0.284 37.480 38.000 -0.393 0.000 1.082 122 I HN 0.308 nan 8.210 nan 0.000 0.432 123 N N 1.094 119.825 118.700 0.052 0.000 2.370 123 N HA -0.011 4.747 4.740 0.030 0.000 0.198 123 N C 0.098 175.640 175.510 0.053 0.000 1.156 123 N CA 0.091 53.179 53.050 0.063 0.000 0.839 123 N CB -0.529 37.993 38.487 0.058 0.000 0.989 123 N HN 0.389 nan 8.380 nan 0.000 0.468 124 N N 0.844 119.578 118.700 0.057 0.000 2.438 124 N HA 0.026 4.783 4.740 0.030 0.000 0.282 124 N C 1.007 176.546 175.510 0.048 0.000 1.037 124 N CA -0.020 53.058 53.050 0.047 0.000 0.942 124 N CB 1.186 39.702 38.487 0.048 0.000 1.136 124 N HN -0.015 nan 8.380 nan 0.000 0.481 125 S N 3.646 119.362 115.700 0.026 0.000 2.507 125 S HA -0.059 4.428 4.470 0.030 0.000 0.235 125 S C 1.866 176.480 174.600 0.023 0.000 0.988 125 S CA 0.344 58.550 58.200 0.010 0.000 0.944 125 S CB -0.282 62.910 63.200 -0.012 0.000 0.762 125 S HN 0.637 nan 8.310 nan 0.000 0.526 126 L N 1.153 122.400 121.223 0.040 0.000 2.141 126 L HA 0.061 4.419 4.340 0.030 0.000 0.209 126 L C 0.618 177.538 176.870 0.083 0.000 1.094 126 L CA 0.347 55.217 54.840 0.050 0.000 0.763 126 L CB -0.515 41.572 42.059 0.046 0.000 0.908 126 L HN 0.229 nan 8.230 nan 0.000 0.437 127 V N 0.834 120.811 119.914 0.106 0.000 2.446 127 V HA -0.032 4.105 4.120 0.030 0.000 0.276 127 V C 1.204 177.430 176.094 0.221 0.000 1.030 127 V CA 0.784 63.188 62.300 0.173 0.000 1.033 127 V CB 1.000 32.927 31.823 0.172 0.000 0.993 127 V HN 0.406 nan 8.190 nan 0.000 0.477 128 S N 2.824 118.667 115.700 0.238 0.000 2.520 128 S HA 0.248 4.735 4.470 0.030 0.000 0.219 128 S C 0.258 174.884 174.600 0.045 0.000 1.028 128 S CA -0.214 58.060 58.200 0.123 0.000 0.921 128 S CB 0.201 63.478 63.200 0.128 0.000 0.844 128 S HN 0.772 nan 8.310 nan 0.000 0.495 129 H N 0.259 119.522 119.070 0.320 0.000 2.856 129 H HA 0.628 5.202 4.556 0.030 0.000 0.355 129 H C -1.378 174.005 175.328 0.092 0.000 1.079 129 H CA -0.593 55.593 56.048 0.229 0.000 1.240 129 H CB 1.516 31.304 29.762 0.044 0.000 1.701 129 H HN 0.113 nan 8.280 nan 0.000 0.527 130 L N 3.695 124.985 121.223 0.111 0.000 2.305 130 L HA 0.398 4.756 4.340 0.030 0.000 0.284 130 L C -0.959 175.984 176.870 0.122 0.000 1.013 130 L CA -0.912 53.899 54.840 -0.049 0.000 0.819 130 L CB 1.257 43.062 42.059 -0.423 0.000 1.227 130 L HN 0.305 nan 8.230 nan 0.000 0.417 131 L N 5.513 126.819 121.223 0.138 0.000 2.283 131 L HA 0.484 4.842 4.340 0.030 0.000 0.281 131 L C -0.224 176.775 176.870 0.215 0.000 1.033 131 L CA 0.189 55.152 54.840 0.204 0.000 0.848 131 L CB 0.976 43.166 42.059 0.218 0.000 1.226 131 L HN 0.420 nan 8.230 nan 0.000 0.429 132 I N 1.905 122.617 120.570 0.237 0.000 2.362 132 I HA 0.295 4.483 4.170 0.030 0.000 0.289 132 I C 0.137 176.376 176.117 0.202 0.000 0.994 132 I CA -0.376 61.019 61.300 0.158 0.000 1.158 132 I CB 1.636 39.664 38.000 0.047 0.000 1.315 132 I HN 0.401 nan 8.210 nan 0.000 0.451 133 T N 5.862 120.509 114.554 0.155 0.000 2.723 133 T HA 0.166 4.533 4.350 0.030 0.000 0.297 133 T C 0.020 174.720 174.700 -0.001 0.000 0.925 133 T CA -0.363 61.810 62.100 0.121 0.000 1.030 133 T CB 0.069 69.002 68.868 0.108 0.000 0.905 133 T HN 0.465 nan 8.240 nan 0.000 0.502 134 E N 3.653 123.862 120.200 0.016 0.000 2.089 134 E HA 0.282 4.649 4.350 0.030 0.000 0.284 134 E C -0.225 176.345 176.600 -0.050 0.000 1.023 134 E CA -0.264 56.133 56.400 -0.006 0.000 0.819 134 E CB 0.888 30.624 29.700 0.061 0.000 1.076 134 E HN 0.571 nan 8.360 nan 0.000 0.396 135 I N 2.789 123.280 120.570 -0.131 0.000 2.385 135 I HA 0.220 4.408 4.170 0.030 0.000 0.294 135 I C 0.461 176.563 176.117 -0.025 0.000 0.988 135 I CA -0.309 60.891 61.300 -0.166 0.000 1.265 135 I CB 1.032 38.699 38.000 -0.554 0.000 1.388 135 I HN 0.348 nan 8.210 nan 0.000 0.480 136 E N 4.384 124.629 120.200 0.075 0.000 2.288 136 E HA 0.451 4.818 4.350 0.030 0.000 0.268 136 E C -1.275 175.448 176.600 0.205 0.000 0.885 136 E CA -0.808 55.660 56.400 0.113 0.000 0.767 136 E CB 2.938 32.671 29.700 0.054 0.000 1.220 136 E HN 0.496 nan 8.360 nan 0.000 0.427 137 H N 2.330 121.427 119.070 0.045 0.000 2.961 137 H HA 0.229 4.802 4.556 0.028 0.000 0.371 137 H C -2.109 173.185 175.328 -0.057 0.000 1.190 137 H CA -1.872 54.144 56.048 -0.055 0.000 1.138 137 H CB 2.282 31.984 29.762 -0.099 0.000 1.816 137 H HN 0.295 nan 8.280 nan 0.000 0.551 138 P HA -0.055 nan 4.420 nan 0.000 0.221 138 P C 0.343 177.698 177.300 0.091 0.000 1.150 138 P CA 0.662 63.721 63.100 -0.068 0.000 0.800 138 P CB 0.656 32.244 31.700 -0.187 0.000 0.787 139 S N -0.129 115.785 115.700 0.356 0.000 2.317 139 S HA 0.333 4.821 4.470 0.030 0.000 0.144 139 S C -1.946 172.722 174.600 0.113 0.000 1.660 139 S CA -1.354 56.975 58.200 0.215 0.000 1.273 139 S CB 0.480 63.778 63.200 0.164 0.000 1.330 139 S HN -0.114 nan 8.310 nan 0.000 0.395 140 P HA -0.152 nan 4.420 nan 0.000 0.219 140 P C 1.351 178.639 177.300 -0.020 0.000 1.146 140 P CA 1.058 64.155 63.100 -0.004 0.000 0.808 140 P CB 0.053 31.797 31.700 0.072 0.000 0.779 141 E N 0.835 121.038 120.200 0.004 0.000 2.338 141 E HA -0.107 4.260 4.350 0.030 0.000 0.197 141 E C 1.512 178.098 176.600 -0.023 0.000 1.007 141 E CA 1.421 57.824 56.400 0.005 0.000 0.849 141 E CB -1.052 28.655 29.700 0.013 0.000 0.774 141 E HN 0.378 nan 8.360 nan 0.000 0.506 142 S N 0.343 116.010 115.700 -0.056 0.000 2.528 142 S HA 0.137 4.625 4.470 0.030 0.000 0.219 142 S C 1.086 175.617 174.600 -0.116 0.000 0.985 142 S CA -0.402 57.755 58.200 -0.071 0.000 0.914 142 S CB -0.405 62.767 63.200 -0.046 0.000 0.776 142 S HN 0.129 nan 8.310 nan 0.000 0.526 143 I N 3.311 123.795 120.570 -0.143 0.000 2.352 143 I HA 0.242 4.430 4.170 0.030 0.000 0.290 143 I C -0.313 175.714 176.117 -0.151 0.000 1.036 143 I CA -0.438 60.784 61.300 -0.130 0.000 1.336 143 I CB 0.742 38.708 38.000 -0.057 0.000 1.407 143 I HN 0.027 nan 8.210 nan 0.000 0.497 144 E N 7.488 127.507 120.200 -0.302 0.000 2.324 144 E HA 0.399 4.767 4.350 0.030 0.000 0.271 144 E C -0.645 175.619 176.600 -0.558 0.000 1.028 144 E CA 0.001 56.090 56.400 -0.519 0.000 0.890 144 E CB 1.284 30.478 29.700 -0.843 0.000 1.004 144 E HN 0.462 nan 8.360 nan 0.000 0.431 145 M N 2.099 121.592 119.600 -0.179 0.000 2.421 145 M HA 0.141 4.639 4.480 0.030 0.000 0.287 145 M C -1.053 175.316 176.300 0.115 0.000 1.183 145 M CA -0.286 54.993 55.300 -0.034 0.000 0.916 145 M CB 1.897 34.407 32.600 -0.150 0.000 1.701 145 M HN 0.329 nan 8.290 nan 0.000 0.470 146 D N -0.193 120.212 120.400 0.008 0.000 2.514 146 D HA 0.202 4.860 4.640 0.030 0.000 0.225 146 D C -0.650 175.565 176.300 -0.142 0.000 1.159 146 D CA 0.115 54.133 54.000 0.030 0.000 0.823 146 D CB 0.712 41.527 40.800 0.024 0.000 1.097 146 D HN 0.442 nan 8.370 nan 0.000 0.519 147 T N 0.335 114.583 114.554 -0.510 0.000 2.881 147 T HA 0.604 4.971 4.350 0.030 0.000 0.290 147 T C -1.262 173.038 174.700 -0.665 0.000 1.000 147 T CA -0.408 61.474 62.100 -0.363 0.000 0.978 147 T CB 1.248 69.982 68.868 -0.224 0.000 0.997 147 T HN -0.071 nan 8.240 nan 0.000 0.443 148 F N 1.127 121.061 119.950 -0.027 0.000 2.599 148 F HA 0.572 5.118 4.527 0.031 0.000 0.311 148 F C -0.281 175.449 175.800 -0.116 0.000 1.076 148 F CA -1.311 56.651 58.000 -0.063 0.000 0.937 148 F CB 1.353 40.324 39.000 -0.048 0.000 1.282 148 F HN 0.242 nan 8.300 nan 0.000 0.460 149 L N 2.142 123.336 121.223 -0.048 0.000 2.417 149 L HA 0.378 4.736 4.340 0.030 0.000 0.268 149 L C -0.036 176.741 176.870 -0.155 0.000 1.158 149 L CA -0.469 54.166 54.840 -0.343 0.000 0.819 149 L CB 0.916 42.419 42.059 -0.927 0.000 1.112 149 L HN 0.650 nan 8.230 nan 0.000 0.458 150 K N 1.978 122.336 120.400 -0.069 0.000 2.762 150 K HA 0.405 4.743 4.320 0.030 0.000 0.180 150 K C -1.416 175.340 176.600 0.259 0.000 1.067 150 K CA -0.496 55.837 56.287 0.077 0.000 0.973 150 K CB 0.358 32.913 32.500 0.091 0.000 1.290 150 K HN 0.087 nan 8.250 nan 0.000 0.604 151 F N 2.491 122.394 119.950 -0.078 0.000 2.420 151 F HA 0.351 4.893 4.527 0.025 0.000 0.342 151 F C -1.879 173.876 175.800 -0.076 0.000 1.113 151 F CA -3.273 54.651 58.000 -0.126 0.000 1.059 151 F CB 1.309 40.127 39.000 -0.304 0.000 1.128 151 F HN 0.269 nan 8.300 nan 0.000 0.475 152 P HA 0.226 nan 4.420 nan 0.000 0.238 152 P C 0.651 178.086 177.300 0.225 0.000 1.794 152 P CA 0.078 63.275 63.100 0.161 0.000 1.088 152 P CB 0.126 31.925 31.700 0.165 0.000 1.923 153 L N 1.316 122.616 121.223 0.127 0.000 2.456 153 L HA -0.134 4.224 4.340 0.030 0.000 0.224 153 L C 2.170 179.213 176.870 0.287 0.000 1.148 153 L CA 0.800 55.719 54.840 0.132 0.000 0.825 153 L CB -0.527 41.437 42.059 -0.158 0.000 0.937 153 L HN 0.206 nan 8.230 nan 0.000 0.450 154 E N -1.001 119.328 120.200 0.216 0.000 2.338 154 E HA -0.126 4.242 4.350 0.030 0.000 0.197 154 E C 1.650 178.356 176.600 0.177 0.000 1.007 154 E CA 0.724 57.233 56.400 0.183 0.000 0.849 154 E CB -0.426 29.347 29.700 0.121 0.000 0.774 154 E HN 0.229 nan 8.360 nan 0.000 0.506 155 S N -0.190 115.636 115.700 0.210 0.000 2.577 155 S HA 0.155 4.642 4.470 0.030 0.000 0.219 155 S C -0.596 173.971 174.600 -0.055 0.000 0.962 155 S CA -0.354 57.875 58.200 0.050 0.000 0.921 155 S CB -0.079 63.105 63.200 -0.026 0.000 0.789 155 S HN 0.244 nan 8.310 nan 0.000 0.497 156 W N 0.562 121.934 121.300 0.121 0.000 2.882 156 W HA 0.501 5.173 4.660 0.021 0.000 0.345 156 W C -0.403 176.297 176.519 0.301 0.000 1.125 156 W CA -0.641 56.827 57.345 0.204 0.000 1.167 156 W CB 0.950 30.558 29.460 0.247 0.000 1.431 156 W HN -0.308 nan 8.180 nan 0.000 0.543 157 T N 1.966 116.804 114.554 0.472 0.000 2.807 157 T HA 0.259 4.627 4.350 0.030 0.000 0.279 157 T C -0.614 174.085 174.700 -0.002 0.000 0.993 157 T CA -0.920 61.303 62.100 0.205 0.000 0.970 157 T CB 1.219 70.132 68.868 0.074 0.000 0.950 157 T HN 0.208 nan 8.240 nan 0.000 0.441 158 K N 3.530 123.636 120.400 -0.490 0.000 2.312 158 K HA 0.164 4.501 4.320 0.030 0.000 0.287 158 K C 0.039 176.371 176.600 -0.448 0.000 1.062 158 K CA -0.539 55.123 56.287 -1.041 0.000 0.934 158 K CB 0.480 32.086 32.500 -1.490 0.000 1.027 158 K HN 0.466 nan 8.250 nan 0.000 0.478 159 Q N 3.539 123.154 119.800 -0.309 0.000 2.317 159 Q HA 0.315 4.673 4.340 0.030 0.000 0.229 159 Q C -2.041 173.886 176.000 -0.123 0.000 0.984 159 Q CA -1.786 53.937 55.803 -0.133 0.000 0.911 159 Q CB 0.524 29.241 28.738 -0.035 0.000 1.217 159 Q HN 0.613 nan 8.270 nan 0.000 0.501 160 P HA 0.072 nan 4.420 nan 0.000 0.272 160 P C 0.281 177.576 177.300 -0.009 0.000 1.230 160 P CA -0.158 62.919 63.100 -0.039 0.000 0.788 160 P CB 0.881 32.571 31.700 -0.017 0.000 0.949 161 K N 1.011 121.410 120.400 -0.001 0.000 2.152 161 K HA -0.151 4.187 4.320 0.030 0.000 0.206 161 K C 1.895 178.527 176.600 0.053 0.000 1.048 161 K CA 1.920 58.226 56.287 0.031 0.000 0.933 161 K CB -0.285 32.232 32.500 0.028 0.000 0.721 161 K HN 0.539 nan 8.250 nan 0.000 0.447 162 S N 0.837 116.563 115.700 0.043 0.000 2.370 162 S HA -0.170 4.318 4.470 0.030 0.000 0.226 162 S C 1.665 176.312 174.600 0.078 0.000 1.033 162 S CA 1.079 59.311 58.200 0.054 0.000 1.011 162 S CB -0.296 62.928 63.200 0.040 0.000 0.852 162 S HN 0.310 nan 8.310 nan 0.000 0.457 163 E N 1.136 121.383 120.200 0.079 0.000 2.072 163 E HA -0.013 4.354 4.350 0.030 0.000 0.191 163 E C 2.084 178.784 176.600 0.165 0.000 0.985 163 E CA 0.815 57.285 56.400 0.116 0.000 0.801 163 E CB -0.574 29.183 29.700 0.095 0.000 0.750 163 E HN 0.510 nan 8.360 nan 0.000 0.452 164 L N 1.427 122.734 121.223 0.141 0.000 2.017 164 L HA -0.215 4.143 4.340 0.030 0.000 0.208 164 L C 2.455 179.459 176.870 0.224 0.000 1.073 164 L CA 1.879 56.830 54.840 0.185 0.000 0.745 164 L CB -0.642 41.509 42.059 0.153 0.000 0.894 164 L HN -0.000 nan 8.230 nan 0.000 0.432 165 Q N -0.023 119.875 119.800 0.164 0.000 2.096 165 Q HA -0.247 4.111 4.340 0.030 0.000 0.204 165 Q C 2.200 178.283 176.000 0.139 0.000 0.982 165 Q CA 2.066 57.955 55.803 0.143 0.000 0.850 165 Q CB -0.130 28.669 28.738 0.101 0.000 0.901 165 Q HN 0.530 nan 8.270 nan 0.000 0.422 166 K N -1.046 119.438 120.400 0.141 0.000 2.097 166 K HA -0.121 4.217 4.320 0.030 0.000 0.206 166 K C 1.860 178.541 176.600 0.135 0.000 1.049 166 K CA 1.247 57.604 56.287 0.116 0.000 0.933 166 K CB -0.308 32.258 32.500 0.110 0.000 0.717 166 K HN 0.182 nan 8.250 nan 0.000 0.442 167 F N 1.229 121.214 119.950 0.058 0.000 2.075 167 F HA -0.227 4.320 4.527 0.033 0.000 0.297 167 F C 1.986 177.814 175.800 0.047 0.000 1.113 167 F CA 1.532 59.561 58.000 0.048 0.000 1.218 167 F CB -0.176 38.868 39.000 0.074 0.000 0.984 167 F HN -0.141 nan 8.300 nan 0.000 0.472 168 V N -1.477 118.605 119.914 0.279 0.000 3.217 168 V HA 0.285 4.422 4.120 0.030 0.000 0.264 168 V C 1.596 177.718 176.094 0.047 0.000 1.135 168 V CA 0.723 63.116 62.300 0.155 0.000 1.142 168 V CB -0.973 30.964 31.823 0.190 0.000 0.754 168 V HN 0.731 nan 8.190 nan 0.000 0.484 169 G N 1.031 109.855 108.800 0.040 0.000 2.557 169 G HA2 -0.393 3.585 3.960 0.030 0.000 0.292 169 G HA3 -0.393 3.585 3.960 0.030 0.000 0.292 169 G C 0.549 175.465 174.900 0.027 0.000 1.162 169 G CA 0.590 45.698 45.100 0.013 0.000 0.964 169 G HN 0.412 nan 8.290 nan 0.000 0.541 170 D N 1.687 122.095 120.400 0.013 0.000 2.219 170 D HA 0.051 4.709 4.640 0.030 0.000 0.205 170 D C 1.561 177.878 176.300 0.028 0.000 0.970 170 D CA 1.414 55.424 54.000 0.017 0.000 0.851 170 D CB -0.537 40.265 40.800 0.004 0.000 0.943 170 D HN 0.481 nan 8.370 nan 0.000 0.488 171 T N 1.314 115.886 114.554 0.030 0.000 2.908 171 T HA 0.071 4.439 4.350 0.030 0.000 0.301 171 T C 0.561 175.312 174.700 0.085 0.000 1.019 171 T CA -0.260 61.868 62.100 0.047 0.000 1.152 171 T CB 1.547 70.432 68.868 0.028 0.000 0.966 171 T HN -0.232 nan 8.240 nan 0.000 0.540 172 V N 5.436 125.404 119.914 0.089 0.000 2.508 172 V HA 0.175 4.312 4.120 0.030 0.000 0.281 172 V C 0.384 176.568 176.094 0.151 0.000 1.041 172 V CA -0.122 62.238 62.300 0.100 0.000 1.016 172 V CB 0.214 32.085 31.823 0.081 0.000 0.984 172 V HN 0.655 nan 8.190 nan 0.000 0.478 173 L N 5.845 127.157 121.223 0.149 0.000 2.324 173 L HA 0.494 4.852 4.340 0.030 0.000 0.274 173 L C 0.298 177.245 176.870 0.127 0.000 1.012 173 L CA -0.239 54.722 54.840 0.202 0.000 0.859 173 L CB 1.038 43.221 42.059 0.206 0.000 1.224 173 L HN 0.617 nan 8.230 nan 0.000 0.429 174 E N 2.001 122.269 120.200 0.113 0.000 2.349 174 E HA 0.217 4.585 4.350 0.030 0.000 0.265 174 E C -0.936 175.615 176.600 -0.082 0.000 1.064 174 E CA -0.544 55.860 56.400 0.005 0.000 0.886 174 E CB 1.447 31.139 29.700 -0.014 0.000 1.036 174 E HN 0.409 nan 8.360 nan 0.000 0.413 175 D N 1.654 121.991 120.400 -0.105 0.000 2.217 175 D HA 0.080 4.738 4.640 0.030 0.000 0.248 175 D C -0.626 175.557 176.300 -0.196 0.000 1.008 175 D CA -0.291 53.622 54.000 -0.144 0.000 0.914 175 D CB 1.001 41.751 40.800 -0.084 0.000 1.182 175 D HN 0.355 nan 8.370 nan 0.000 0.451 176 D N 1.078 121.342 120.400 -0.227 0.000 2.740 176 D HA -0.193 4.465 4.640 0.030 0.000 0.231 176 D C 0.083 176.204 176.300 -0.299 0.000 1.194 176 D CA 0.662 54.525 54.000 -0.229 0.000 0.673 176 D CB -1.022 39.693 40.800 -0.141 0.000 0.995 176 D HN 0.398 nan 8.370 nan 0.000 0.411 177 I N 0.379 120.638 120.570 -0.519 0.000 2.556 177 I HA -0.013 4.174 4.170 0.030 0.000 0.284 177 I C 1.145 176.939 176.117 -0.539 0.000 1.114 177 I CA 0.548 61.469 61.300 -0.632 0.000 1.418 177 I CB 0.511 37.882 38.000 -1.047 0.000 1.394 177 I HN -0.212 nan 8.210 nan 0.000 0.552 178 K N 6.370 126.614 120.400 -0.260 0.000 2.292 178 K HA 0.548 4.886 4.320 0.030 0.000 0.257 178 K C -0.915 175.691 176.600 0.009 0.000 0.940 178 K CA -0.681 55.550 56.287 -0.092 0.000 0.811 178 K CB 1.746 34.206 32.500 -0.067 0.000 1.120 178 K HN 0.496 nan 8.250 nan 0.000 0.428 179 E N 1.842 122.124 120.200 0.136 0.000 2.409 179 E HA 0.235 4.603 4.350 0.030 0.000 0.259 179 E C -0.072 176.657 176.600 0.215 0.000 0.932 179 E CA -0.470 56.044 56.400 0.190 0.000 0.809 179 E CB 1.616 31.480 29.700 0.273 0.000 1.341 179 E HN 0.856 nan 8.360 nan 0.000 0.405 180 G N 3.781 112.648 108.800 0.112 0.000 2.561 180 G HA2 -0.342 3.636 3.960 0.030 0.000 0.289 180 G HA3 -0.342 3.636 3.960 0.030 0.000 0.289 180 G C 0.360 175.241 174.900 -0.031 0.000 1.169 180 G CA 0.372 45.509 45.100 0.062 0.000 0.980 180 G HN 0.613 nan 8.290 nan 0.000 0.550 181 D N 0.652 120.950 120.400 -0.170 0.000 2.339 181 D HA 0.229 4.887 4.640 0.030 0.000 0.217 181 D C 0.574 176.622 176.300 -0.420 0.000 1.050 181 D CA 0.411 54.172 54.000 -0.398 0.000 0.856 181 D CB 0.082 40.489 40.800 -0.656 0.000 0.922 181 D HN 0.151 nan 8.370 nan 0.000 0.518 182 F N 0.902 120.853 119.950 0.001 0.000 2.379 182 F HA 0.290 4.833 4.527 0.027 0.000 0.332 182 F C 0.998 176.819 175.800 0.035 0.000 1.096 182 F CA -0.217 57.805 58.000 0.036 0.000 1.105 182 F CB 1.406 40.435 39.000 0.049 0.000 1.189 182 F HN -0.439 nan 8.300 nan 0.000 0.515 183 T N 2.942 117.628 114.554 0.220 0.000 2.848 183 T HA 0.554 4.922 4.350 0.030 0.000 0.285 183 T C -1.435 173.327 174.700 0.104 0.000 0.995 183 T CA -0.624 61.514 62.100 0.062 0.000 0.970 183 T CB 0.902 69.755 68.868 -0.025 0.000 0.976 183 T HN 0.465 nan 8.240 nan 0.000 0.441 184 Y N 0.718 120.922 120.300 -0.159 0.000 2.588 184 Y HA 0.805 5.371 4.550 0.028 0.000 0.343 184 Y C -1.137 174.545 175.900 -0.363 0.000 1.065 184 Y CA -1.354 56.593 58.100 -0.254 0.000 1.038 184 Y CB 1.320 39.595 38.460 -0.309 0.000 1.297 184 Y HN 0.503 nan 8.280 nan 0.000 0.467 185 N N 0.252 118.819 118.700 -0.221 0.000 2.242 185 N HA 0.452 5.209 4.740 0.030 0.000 0.292 185 N C -2.087 173.235 175.510 -0.314 0.000 1.125 185 N CA -0.854 51.986 53.050 -0.351 0.000 0.783 185 N CB 1.639 40.027 38.487 -0.165 0.000 1.558 185 N HN 0.513 nan 8.380 nan 0.000 0.472 186 Y N 0.191 120.447 120.300 -0.073 0.000 2.304 186 Y HA 0.499 5.067 4.550 0.030 0.000 0.328 186 Y C 0.936 176.844 175.900 0.013 0.000 1.123 186 Y CA -0.716 57.330 58.100 -0.090 0.000 1.218 186 Y CB 1.072 39.366 38.460 -0.276 0.000 1.207 186 Y HN 0.431 nan 8.280 nan 0.000 0.495 187 T N 0.829 115.529 114.554 0.243 0.000 2.896 187 T HA 0.713 5.080 4.350 0.030 0.000 0.297 187 T C -1.619 173.218 174.700 0.227 0.000 1.108 187 T CA -0.892 61.318 62.100 0.184 0.000 1.004 187 T CB 1.821 70.808 68.868 0.197 0.000 1.159 187 T HN 0.479 nan 8.240 nan 0.000 0.499 188 L N 1.211 122.497 121.223 0.105 0.000 2.365 188 L HA 0.891 5.249 4.340 0.030 0.000 0.273 188 L C -2.087 174.830 176.870 0.078 0.000 1.000 188 L CA -0.523 54.396 54.840 0.131 0.000 0.819 188 L CB 1.563 43.650 42.059 0.046 0.000 1.284 188 L HN 0.864 nan 8.230 nan 0.000 0.418 189 W N 2.726 124.064 121.300 0.063 0.000 2.844 189 W HA 0.784 5.451 4.660 0.012 0.000 0.340 189 W C -0.398 176.275 176.519 0.258 0.000 1.093 189 W CA -0.301 57.132 57.345 0.145 0.000 1.212 189 W CB 2.303 31.814 29.460 0.085 0.000 1.422 189 W HN 0.704 nan 8.180 nan 0.000 0.515 190 T N -1.281 113.569 114.554 0.492 0.000 2.887 190 T HA 0.665 5.033 4.350 0.030 0.000 0.292 190 T C -0.403 174.370 174.700 0.121 0.000 1.087 190 T CA -1.306 60.953 62.100 0.265 0.000 1.009 190 T CB 1.610 70.474 68.868 -0.008 0.000 1.203 190 T HN 0.369 nan 8.240 nan 0.000 0.518 191 R N 1.249 121.519 120.500 -0.384 0.000 2.490 191 R HA 0.348 4.706 4.340 0.030 0.000 0.280 191 R C 0.726 176.838 176.300 -0.313 0.000 1.077 191 R CA -0.759 54.907 56.100 -0.723 0.000 1.065 191 R CB 0.791 30.604 30.300 -0.812 0.000 1.003 191 R HN 0.691 nan 8.270 nan 0.000 0.470 192 K N 0.000 120.241 120.400 -0.266 0.000 2.780 192 K HA 0.000 4.338 4.320 0.030 0.000 0.191 192 K CA 0.000 56.206 56.287 -0.134 0.000 0.838 192 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543