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 1kl9_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSCRFYQHKF PEVEDVVXVN VRSIAEXGAY VSLLEYNNIE GXILLSELXX DATA SEQUENCE XXXXXXXXXX RIGRNEcVVV IRVDKEKGYI DLSKRRVSPE EAIKcEDKFT DATA SEQUENCE KSKTVYSILR HVAEVLEYTK DEQLESLFQR TAWVFDDKYK RPGYGAYDAF DATA SEQUENCE KHAVSDPSIL DSLDLNEDER EVLINNINRR 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.964 176.870 0.157 0.000 1.165 3 L CA 0.000 54.900 54.840 0.101 0.000 0.813 3 L CB 0.000 42.122 42.059 0.104 0.000 0.961 4 S N 0.699 116.497 115.700 0.163 0.000 2.690 4 S HA 0.853 5.333 4.470 0.018 0.000 0.291 4 S C -0.557 174.168 174.600 0.208 0.000 1.138 4 S CA -0.674 57.664 58.200 0.230 0.000 1.013 4 S CB 2.432 65.716 63.200 0.141 0.000 1.053 4 S HN 0.749 nan 8.310 nan 0.000 0.539 5 C N 1.992 121.449 119.300 0.261 0.000 3.241 5 C HA 0.583 5.054 4.460 0.018 0.000 0.348 5 C C -0.163 174.840 174.990 0.021 0.000 1.180 5 C CA -0.810 58.276 59.018 0.115 0.000 1.273 5 C CB 1.058 28.824 27.740 0.044 0.000 1.620 5 C HN 1.285 nan 8.230 nan 0.000 0.510 6 R N 2.623 123.080 120.500 -0.071 0.000 2.863 6 R HA 0.227 4.578 4.340 0.018 0.000 0.273 6 R C 0.237 176.456 176.300 -0.136 0.000 1.057 6 R CA 0.228 56.214 56.100 -0.190 0.000 1.191 6 R CB 0.080 30.276 30.300 -0.173 0.000 1.104 6 R HN 0.599 nan 8.270 nan 0.000 0.519 7 F N -0.643 118.960 119.950 -0.578 0.000 2.335 7 F HA 0.156 4.691 4.527 0.012 0.000 0.296 7 F C 0.518 176.229 175.800 -0.148 0.000 1.091 7 F CA -0.203 57.464 58.000 -0.555 0.000 1.399 7 F CB -0.479 37.839 39.000 -1.136 0.000 1.067 7 F HN 0.374 nan 8.300 nan 0.000 0.520 8 Y N -1.280 119.090 120.300 0.116 0.000 2.598 8 Y HA 0.319 4.892 4.550 0.039 0.000 0.340 8 Y C 1.492 176.754 175.900 -1.064 0.000 1.038 8 Y CA -1.272 56.691 58.100 -0.227 0.000 1.100 8 Y CB 0.855 39.206 38.460 -0.182 0.000 1.281 8 Y HN -0.318 nan 8.280 nan 0.000 0.488 9 Q N 0.312 119.233 119.800 -1.464 0.000 2.077 9 Q HA -0.149 4.202 4.340 0.018 0.000 0.206 9 Q C 0.014 175.496 176.000 -0.863 0.000 0.989 9 Q CA 1.604 56.423 55.803 -1.640 0.000 0.853 9 Q CB -0.145 28.006 28.738 -0.978 0.000 0.907 9 Q HN 0.505 nan 8.270 nan 0.000 0.418 10 H N 0.251 119.169 119.070 -0.253 0.000 2.732 10 H HA 0.067 4.638 4.556 0.024 0.000 0.351 10 H C 0.525 175.933 175.328 0.132 0.000 1.090 10 H CA 0.445 56.492 56.048 -0.002 0.000 1.431 10 H CB 1.111 30.940 29.762 0.113 0.000 1.447 10 H HN 0.275 nan 8.280 nan 0.000 0.582 11 K N 1.973 122.544 120.400 0.286 0.000 2.365 11 K HA 0.074 4.404 4.320 0.018 0.000 0.197 11 K C -0.280 176.381 176.600 0.101 0.000 1.042 11 K CA 0.747 57.161 56.287 0.212 0.000 0.987 11 K CB 0.486 33.099 32.500 0.188 0.000 0.779 11 K HN 0.212 nan 8.250 nan 0.000 0.484 12 F N 0.558 120.570 119.950 0.103 0.000 2.588 12 F HA 0.319 4.852 4.527 0.010 0.000 0.314 12 F C -2.279 173.320 175.800 -0.335 0.000 1.069 12 F CA -2.844 55.020 58.000 -0.226 0.000 0.931 12 F CB 1.664 40.577 39.000 -0.145 0.000 1.260 12 F HN -0.206 nan 8.300 nan 0.000 0.465 13 P HA 0.166 nan 4.420 nan 0.000 0.276 13 P C -1.013 176.236 177.300 -0.084 0.000 1.244 13 P CA -0.372 62.575 63.100 -0.255 0.000 0.801 13 P CB 0.960 32.445 31.700 -0.359 0.000 1.006 14 E N 0.067 120.237 120.200 -0.049 0.000 2.301 14 E HA 0.214 4.574 4.350 0.018 0.000 0.275 14 E C -0.259 176.314 176.600 -0.045 0.000 1.030 14 E CA -0.934 55.430 56.400 -0.060 0.000 0.852 14 E CB 0.953 30.616 29.700 -0.062 0.000 1.060 14 E HN 0.160 nan 8.360 nan 0.000 0.401 15 V N 4.077 123.961 119.914 -0.049 0.000 2.644 15 V HA -0.165 3.965 4.120 0.018 0.000 0.305 15 V C 0.939 177.018 176.094 -0.027 0.000 1.053 15 V CA 1.241 63.518 62.300 -0.039 0.000 1.186 15 V CB -0.162 31.636 31.823 -0.042 0.000 0.895 15 V HN 0.955 nan 8.190 nan 0.000 0.490 16 E N 0.485 120.674 120.200 -0.019 0.000 4.202 16 E HA -0.163 4.198 4.350 0.018 0.000 0.388 16 E C 0.087 176.689 176.600 0.003 0.000 0.580 16 E CA 0.784 57.178 56.400 -0.009 0.000 1.386 16 E CB -0.758 28.936 29.700 -0.009 0.000 1.836 16 E HN 0.864 nan 8.360 nan 0.000 0.378 17 D N 0.929 121.332 120.400 0.005 0.000 2.423 17 D HA 0.181 4.832 4.640 0.018 0.000 0.238 17 D C -0.066 176.252 176.300 0.031 0.000 1.142 17 D CA 0.270 54.287 54.000 0.028 0.000 0.884 17 D CB 0.952 41.778 40.800 0.043 0.000 1.199 17 D HN -0.136 nan 8.370 nan 0.000 0.438 18 V N 2.596 122.539 119.914 0.049 0.000 2.394 18 V HA 0.399 4.530 4.120 0.018 0.000 0.282 18 V C 0.573 176.711 176.094 0.073 0.000 1.031 18 V CA -0.523 61.804 62.300 0.045 0.000 0.881 18 V CB 1.257 33.106 31.823 0.044 0.000 0.982 18 V HN 0.406 nan 8.190 nan 0.000 0.451 22 N N 1.192 119.835 118.700 -0.095 0.000 2.408 22 N HA 0.662 5.413 4.740 0.018 0.000 0.280 22 N C -0.700 174.792 175.510 -0.030 0.000 1.002 22 N CA -0.449 52.565 53.050 -0.059 0.000 0.907 22 N CB 1.937 40.398 38.487 -0.043 0.000 1.161 22 N HN 0.855 nan 8.380 nan 0.000 0.488 23 V N 5.151 125.053 119.914 -0.020 0.000 2.470 23 V HA 0.190 4.321 4.120 0.018 0.000 0.276 23 V C 1.419 177.522 176.094 0.015 0.000 1.040 23 V CA -0.186 62.114 62.300 -0.001 0.000 1.008 23 V CB 0.823 32.643 31.823 -0.005 0.000 0.990 23 V HN 0.705 nan 8.190 nan 0.000 0.477 24 R N 2.594 123.117 120.500 0.037 0.000 2.146 24 R HA 0.218 4.569 4.340 0.018 0.000 0.206 24 R C 0.704 177.033 176.300 0.047 0.000 1.049 24 R CA 0.878 57.000 56.100 0.036 0.000 1.029 24 R CB 0.504 30.823 30.300 0.033 0.000 0.949 24 R HN 0.821 nan 8.270 nan 0.000 0.471 25 S N -0.510 115.244 115.700 0.089 0.000 2.587 25 S HA 0.524 5.005 4.470 0.018 0.000 0.269 25 S C -0.986 173.687 174.600 0.123 0.000 1.154 25 S CA -0.972 57.286 58.200 0.097 0.000 0.824 25 S CB 1.782 65.040 63.200 0.098 0.000 1.118 25 S HN -0.069 nan 8.310 nan 0.000 0.462 26 I N 1.640 122.264 120.570 0.090 0.000 2.406 26 I HA 0.786 4.967 4.170 0.018 0.000 0.290 26 I C 0.389 176.553 176.117 0.078 0.000 0.999 26 I CA -0.459 60.879 61.300 0.063 0.000 1.124 26 I CB 0.966 38.982 38.000 0.027 0.000 1.289 26 I HN 1.094 nan 8.210 nan 0.000 0.441 27 A N 4.032 126.891 122.820 0.065 0.000 2.483 27 A HA 0.842 5.172 4.320 0.018 0.000 0.286 27 A C 0.194 177.787 177.584 0.015 0.000 1.207 27 A CA -0.143 51.939 52.037 0.075 0.000 0.764 27 A CB 0.709 19.819 19.000 0.184 0.000 1.341 27 A HN 0.725 nan 8.150 nan 0.000 0.428 31 A N -0.641 122.065 122.820 -0.190 0.000 2.288 31 A HA 0.761 5.092 4.320 0.018 0.000 0.320 31 A C -1.149 176.313 177.584 -0.203 0.000 1.217 31 A CA -0.468 51.489 52.037 -0.133 0.000 0.840 31 A CB 0.362 19.327 19.000 -0.060 0.000 1.179 31 A HN 0.596 nan 8.150 nan 0.000 0.504 32 Y N 1.326 121.615 120.300 -0.019 0.000 2.319 32 Y HA 0.413 4.974 4.550 0.018 0.000 0.328 32 Y C 0.806 176.689 175.900 -0.028 0.000 1.133 32 Y CA 0.306 58.392 58.100 -0.022 0.000 1.265 32 Y CB 1.424 39.873 38.460 -0.019 0.000 1.218 32 Y HN 0.678 nan 8.280 nan 0.000 0.508 33 V N -1.145 118.844 119.914 0.124 0.000 3.078 33 V HA 0.735 4.866 4.120 0.018 0.000 0.311 33 V C -0.778 175.331 176.094 0.025 0.000 1.138 33 V CA -1.063 61.262 62.300 0.042 0.000 1.007 33 V CB 2.048 33.866 31.823 -0.007 0.000 1.045 33 V HN 0.623 nan 8.190 nan 0.000 0.432 34 S N 3.848 119.541 115.700 -0.012 0.000 2.437 34 S HA 0.670 5.151 4.470 0.018 0.000 0.305 34 S C -0.297 174.264 174.600 -0.065 0.000 1.109 34 S CA -0.672 57.507 58.200 -0.036 0.000 1.099 34 S CB 1.093 64.268 63.200 -0.041 0.000 1.004 34 S HN 0.747 nan 8.310 nan 0.000 0.475 35 L N 4.088 125.271 121.223 -0.067 0.000 2.325 35 L HA 0.222 4.572 4.340 0.018 0.000 0.284 35 L C 1.062 177.864 176.870 -0.113 0.000 1.089 35 L CA -0.234 54.571 54.840 -0.058 0.000 0.836 35 L CB -0.131 41.927 42.059 -0.002 0.000 1.184 35 L HN 0.711 nan 8.230 nan 0.000 0.444 36 L N 2.241 123.355 121.223 -0.183 0.000 2.275 36 L HA -0.114 4.237 4.340 0.018 0.000 0.215 36 L C 1.723 178.233 176.870 -0.599 0.000 1.119 36 L CA 1.186 55.869 54.840 -0.261 0.000 0.790 36 L CB -0.084 41.862 42.059 -0.189 0.000 0.919 36 L HN 0.706 nan 8.230 nan 0.000 0.443 37 E N -1.372 118.468 120.200 -0.601 0.000 2.447 37 E HA -0.031 4.330 4.350 0.018 0.000 0.195 37 E C -0.044 175.848 176.600 -1.180 0.000 1.028 37 E CA 0.268 55.920 56.400 -1.247 0.000 0.876 37 E CB 0.377 29.704 29.700 -0.622 0.000 0.885 37 E HN 0.417 nan 8.360 nan 0.000 0.500 38 Y N 0.527 120.538 120.300 -0.481 0.000 2.617 38 Y HA 0.223 4.777 4.550 0.006 0.000 0.328 38 Y C 0.086 175.805 175.900 -0.302 0.000 0.946 38 Y CA -0.820 57.081 58.100 -0.332 0.000 1.241 38 Y CB 0.132 38.434 38.460 -0.262 0.000 1.226 38 Y HN -0.106 nan 8.280 nan 0.000 0.582 39 N N 2.291 120.832 118.700 -0.265 0.000 2.721 39 N HA -0.294 4.456 4.740 0.018 0.000 0.249 39 N C -0.419 175.016 175.510 -0.125 0.000 1.072 39 N CA 1.241 54.185 53.050 -0.175 0.000 0.710 39 N CB -1.148 37.279 38.487 -0.099 0.000 0.993 39 N HN 0.600 nan 8.380 nan 0.000 0.547 40 N N -2.132 116.484 118.700 -0.140 0.000 2.741 40 N HA -0.231 4.520 4.740 0.018 0.000 0.250 40 N C 0.207 175.668 175.510 -0.082 0.000 1.115 40 N CA 1.340 54.331 53.050 -0.098 0.000 0.724 40 N CB -2.028 36.415 38.487 -0.073 0.000 1.090 40 N HN 0.818 nan 8.380 nan 0.000 0.558 41 I N -1.420 119.088 120.570 -0.104 0.000 2.892 41 I HA 0.119 4.299 4.170 0.018 0.000 0.287 41 I C 0.874 176.943 176.117 -0.080 0.000 1.205 41 I CA -0.062 61.166 61.300 -0.120 0.000 1.409 41 I CB 0.551 38.406 38.000 -0.243 0.000 1.367 41 I HN 0.017 nan 8.210 nan 0.000 0.597 42 E N 2.949 123.123 120.200 -0.043 0.000 2.259 42 E HA 0.541 4.902 4.350 0.018 0.000 0.281 42 E C -0.155 176.464 176.600 0.032 0.000 1.027 42 E CA -0.444 55.966 56.400 0.016 0.000 0.838 42 E CB 1.274 31.004 29.700 0.051 0.000 1.066 42 E HN 0.894 nan 8.360 nan 0.000 0.401 46 L N 4.828 125.993 121.223 -0.096 0.000 2.559 46 L HA 0.152 4.502 4.340 0.018 0.000 0.282 46 L C 1.394 178.219 176.870 -0.074 0.000 1.232 46 L CA 0.441 55.228 54.840 -0.088 0.000 0.885 46 L CB -0.155 41.866 42.059 -0.064 0.000 1.131 46 L HN 0.823 nan 8.230 nan 0.000 0.498 47 L N 3.128 124.307 121.223 -0.073 0.000 2.081 47 L HA -0.212 4.138 4.340 0.018 0.000 0.212 47 L C 2.859 179.704 176.870 -0.042 0.000 1.080 47 L CA 2.837 57.643 54.840 -0.056 0.000 0.754 47 L CB -0.235 41.795 42.059 -0.049 0.000 0.893 47 L HN 0.960 nan 8.230 nan 0.000 0.433 48 S N -1.590 114.087 115.700 -0.039 0.000 2.507 48 S HA -0.040 4.441 4.470 0.018 0.000 0.235 48 S C 1.384 175.966 174.600 -0.029 0.000 0.988 48 S CA 0.765 58.947 58.200 -0.030 0.000 0.944 48 S CB -0.330 62.854 63.200 -0.027 0.000 0.762 48 S HN 0.519 nan 8.310 nan 0.000 0.526 49 E N 0.951 121.130 120.200 -0.035 0.000 2.501 49 E HA 0.279 4.639 4.350 0.018 0.000 0.201 49 E C 0.215 176.795 176.600 -0.032 0.000 1.016 49 E CA -0.100 56.280 56.400 -0.033 0.000 0.920 49 E CB 0.042 29.720 29.700 -0.037 0.000 1.023 49 E HN 0.319 nan 8.360 nan 0.000 0.474 64 I N 1.827 122.401 120.570 0.006 0.000 2.845 64 I HA 0.429 4.610 4.170 0.018 0.000 0.296 64 I C 2.079 178.200 176.117 0.007 0.000 1.216 64 I CA 1.615 62.921 61.300 0.009 0.000 1.438 64 I CB 0.520 38.528 38.000 0.013 0.000 1.342 64 I HN 2.213 nan 8.210 nan 0.000 0.577 65 G N 3.319 112.123 108.800 0.006 0.000 2.195 65 G HA2 -0.220 3.751 3.960 0.018 0.000 0.246 65 G HA3 -0.220 3.751 3.960 0.018 0.000 0.246 65 G C 0.371 175.273 174.900 0.002 0.000 0.984 65 G CA 0.084 45.188 45.100 0.006 0.000 0.633 65 G HN 0.785 nan 8.290 nan 0.000 0.525 66 R N 0.014 120.512 120.500 -0.003 0.000 2.459 66 R HA 0.553 4.904 4.340 0.018 0.000 0.281 66 R C 0.355 176.641 176.300 -0.025 0.000 1.050 66 R CA -0.243 55.852 56.100 -0.008 0.000 1.055 66 R CB 0.551 30.846 30.300 -0.008 0.000 1.045 66 R HN 0.545 nan 8.270 nan 0.000 0.495 67 N N 0.204 118.885 118.700 -0.032 0.000 2.499 67 N HA 0.312 5.062 4.740 0.018 0.000 0.281 67 N C -0.812 174.652 175.510 -0.076 0.000 1.098 67 N CA -0.377 52.629 53.050 -0.074 0.000 0.979 67 N CB 1.080 39.515 38.487 -0.086 0.000 1.121 67 N HN 0.376 nan 8.380 nan 0.000 0.466 68 E N 0.619 120.760 120.200 -0.099 0.000 2.383 68 E HA 0.324 4.685 4.350 0.018 0.000 0.275 68 E C -1.248 175.296 176.600 -0.095 0.000 0.918 68 E CA -0.758 55.596 56.400 -0.077 0.000 0.764 68 E CB 2.077 31.746 29.700 -0.052 0.000 1.252 68 E HN 0.561 nan 8.360 nan 0.000 0.449 69 c N 2.289 120.849 118.600 -0.065 0.000 2.325 69 c HA 0.779 5.360 4.570 0.018 0.000 0.347 69 c C 0.355 174.426 174.090 -0.033 0.000 1.263 69 c CA -0.382 55.917 56.329 -0.050 0.000 1.806 69 c CB -1.045 41.451 42.510 -0.022 0.000 2.405 69 c HN 0.605 nan 8.230 nan 0.000 0.537 70 V N 2.891 122.786 119.914 -0.031 0.000 3.130 70 V HA 0.839 4.970 4.120 0.018 0.000 0.310 70 V C -0.618 175.466 176.094 -0.016 0.000 1.158 70 V CA -0.712 61.573 62.300 -0.026 0.000 1.029 70 V CB 1.514 33.315 31.823 -0.036 0.000 1.057 70 V HN 0.572 nan 8.190 nan 0.000 0.436 71 V N 2.678 122.582 119.914 -0.016 0.000 2.472 71 V HA 0.607 4.738 4.120 0.018 0.000 0.290 71 V C 0.016 176.098 176.094 -0.020 0.000 1.037 71 V CA -0.317 61.977 62.300 -0.011 0.000 0.908 71 V CB 1.820 33.638 31.823 -0.007 0.000 0.985 71 V HN 0.914 nan 8.190 nan 0.000 0.454 72 V N 8.581 128.483 119.914 -0.020 0.000 2.479 72 V HA 0.140 4.271 4.120 0.018 0.000 0.281 72 V C 0.995 177.072 176.094 -0.028 0.000 1.031 72 V CA 0.063 62.345 62.300 -0.030 0.000 1.038 72 V CB 0.859 32.659 31.823 -0.038 0.000 0.981 72 V HN 0.785 nan 8.190 nan 0.000 0.478 73 I N 3.701 124.253 120.570 -0.030 0.000 3.339 73 I HA 0.292 4.473 4.170 0.018 0.000 0.285 73 I C 0.968 177.066 176.117 -0.032 0.000 1.201 73 I CA 0.886 62.168 61.300 -0.029 0.000 1.434 73 I CB -0.138 37.844 38.000 -0.030 0.000 1.152 73 I HN 0.588 nan 8.210 nan 0.000 0.443 74 R N 0.109 120.589 120.500 -0.033 0.000 2.594 74 R HA 0.594 4.945 4.340 0.018 0.000 0.265 74 R C -1.998 174.280 176.300 -0.036 0.000 1.070 74 R CA -0.236 55.842 56.100 -0.036 0.000 0.909 74 R CB 2.755 33.035 30.300 -0.034 0.000 1.243 74 R HN -0.195 nan 8.270 nan 0.000 0.455 75 V N 2.454 122.338 119.914 -0.050 0.000 2.876 75 V HA 0.457 4.587 4.120 0.018 0.000 0.312 75 V C -1.075 174.961 176.094 -0.097 0.000 1.085 75 V CA -0.657 61.605 62.300 -0.063 0.000 0.945 75 V CB 2.091 33.862 31.823 -0.086 0.000 1.017 75 V HN 0.722 nan 8.190 nan 0.000 0.428 76 D N 2.371 122.706 120.400 -0.108 0.000 2.328 76 D HA 0.297 4.948 4.640 0.018 0.000 0.243 76 D C 0.543 176.740 176.300 -0.172 0.000 1.324 76 D CA -0.409 53.516 54.000 -0.125 0.000 0.966 76 D CB 1.630 42.388 40.800 -0.070 0.000 1.324 76 D HN 0.461 nan 8.370 nan 0.000 0.549 77 K N 1.067 121.279 120.400 -0.312 0.000 2.147 77 K HA -0.150 4.180 4.320 0.018 0.000 0.205 77 K C 1.976 178.470 176.600 -0.177 0.000 1.049 77 K CA 1.736 57.766 56.287 -0.428 0.000 0.936 77 K CB 0.389 32.539 32.500 -0.583 0.000 0.722 77 K HN 0.512 nan 8.250 nan 0.000 0.446 78 E N 1.338 121.462 120.200 -0.127 0.000 2.028 78 E HA -0.172 4.189 4.350 0.018 0.000 0.191 78 E C 1.980 178.558 176.600 -0.036 0.000 0.988 78 E CA 1.557 57.918 56.400 -0.065 0.000 0.799 78 E CB -0.533 29.133 29.700 -0.057 0.000 0.755 78 E HN 0.089 nan 8.360 nan 0.000 0.447 79 K N -1.683 118.695 120.400 -0.037 0.000 2.217 79 K HA 0.234 4.564 4.320 0.018 0.000 0.202 79 K C 1.910 178.516 176.600 0.009 0.000 1.051 79 K CA 0.811 57.090 56.287 -0.014 0.000 0.952 79 K CB -0.182 32.308 32.500 -0.017 0.000 0.736 79 K HN 1.329 nan 8.250 nan 0.000 0.453 80 G N -3.289 105.518 108.800 0.013 0.000 2.144 80 G HA2 -0.193 3.778 3.960 0.018 0.000 0.218 80 G HA3 -0.193 3.778 3.960 0.018 0.000 0.218 80 G C 0.089 175.048 174.900 0.098 0.000 0.988 80 G CA 0.045 45.189 45.100 0.073 0.000 0.659 80 G HN 0.806 nan 8.290 nan 0.000 0.522 81 Y N -0.062 120.273 120.300 0.058 0.000 2.334 81 Y HA 0.806 5.367 4.550 0.018 0.000 0.328 81 Y C 0.270 176.210 175.900 0.066 0.000 1.130 81 Y CA -0.862 57.272 58.100 0.056 0.000 1.163 81 Y CB 1.019 39.491 38.460 0.021 0.000 1.207 81 Y HN 0.466 nan 8.280 nan 0.000 0.471 82 I N 4.203 124.811 120.570 0.062 0.000 2.439 82 I HA 0.305 4.485 4.170 0.018 0.000 0.285 82 I C -1.572 174.543 176.117 -0.003 0.000 1.021 82 I CA -0.909 60.414 61.300 0.038 0.000 1.091 82 I CB 1.821 39.849 38.000 0.046 0.000 1.242 82 I HN 0.681 nan 8.210 nan 0.000 0.439 83 D N 7.341 127.729 120.400 -0.020 0.000 2.168 83 D HA 0.720 5.371 4.640 0.018 0.000 0.246 83 D C -0.459 175.817 176.300 -0.040 0.000 1.050 83 D CA -0.067 53.910 54.000 -0.038 0.000 0.857 83 D CB 2.088 42.865 40.800 -0.038 0.000 1.169 83 D HN 0.242 nan 8.370 nan 0.000 0.453 84 L N 0.306 121.499 121.223 -0.049 0.000 2.327 84 L HA 0.629 4.980 4.340 0.018 0.000 0.258 84 L C -0.164 176.679 176.870 -0.045 0.000 1.024 84 L CA -0.928 53.885 54.840 -0.045 0.000 0.825 84 L CB 2.107 44.137 42.059 -0.048 0.000 1.386 84 L HN 0.207 nan 8.230 nan 0.000 0.417 85 S N -0.262 115.416 115.700 -0.037 0.000 2.672 85 S HA 0.358 4.839 4.470 0.018 0.000 0.291 85 S C 0.084 174.666 174.600 -0.029 0.000 1.145 85 S CA -0.560 57.620 58.200 -0.033 0.000 1.013 85 S CB 1.667 64.850 63.200 -0.028 0.000 1.017 85 S HN 0.630 nan 8.310 nan 0.000 0.487 86 K N 3.986 124.368 120.400 -0.030 0.000 2.098 86 K HA 0.142 4.473 4.320 0.018 0.000 0.203 86 K C 2.156 178.744 176.600 -0.019 0.000 1.051 86 K CA 1.423 57.695 56.287 -0.025 0.000 0.957 86 K CB -0.339 32.145 32.500 -0.027 0.000 0.738 86 K HN 0.704 nan 8.250 nan 0.000 0.447 87 R N 0.490 120.979 120.500 -0.020 0.000 2.139 87 R HA -0.107 4.243 4.340 0.018 0.000 0.243 87 R C 1.369 177.662 176.300 -0.013 0.000 1.145 87 R CA 1.591 57.681 56.100 -0.016 0.000 0.976 87 R CB -0.157 30.133 30.300 -0.017 0.000 0.866 87 R HN 0.098 nan 8.270 nan 0.000 0.449 88 R N 0.457 120.949 120.500 -0.013 0.000 2.310 88 R HA 0.156 4.507 4.340 0.018 0.000 0.202 88 R C -0.118 176.178 176.300 -0.006 0.000 0.933 88 R CA -0.049 56.045 56.100 -0.010 0.000 1.054 88 R CB 0.652 30.945 30.300 -0.012 0.000 0.985 88 R HN 0.008 nan 8.270 nan 0.000 0.489 89 V N 2.581 122.491 119.914 -0.006 0.000 2.455 89 V HA 0.030 4.161 4.120 0.018 0.000 0.273 89 V C 0.723 176.818 176.094 0.001 0.000 1.045 89 V CA -0.434 61.865 62.300 -0.001 0.000 0.976 89 V CB 1.214 33.036 31.823 -0.002 0.000 0.993 89 V HN 0.258 nan 8.190 nan 0.000 0.475 90 S N 5.796 121.499 115.700 0.005 0.000 2.603 90 S HA 0.341 4.822 4.470 0.018 0.000 0.268 90 S C -1.667 172.938 174.600 0.009 0.000 1.317 90 S CA -1.074 57.130 58.200 0.006 0.000 1.012 90 S CB 1.291 64.495 63.200 0.007 0.000 0.926 90 S HN 0.503 nan 8.310 nan 0.000 0.539 91 P HA -0.075 nan 4.420 nan 0.000 0.216 91 P C 1.685 178.995 177.300 0.016 0.000 1.150 91 P CA 1.213 64.320 63.100 0.011 0.000 0.837 91 P CB -0.111 31.595 31.700 0.009 0.000 0.786 92 E N 0.145 120.354 120.200 0.015 0.000 2.110 92 E HA -0.234 4.127 4.350 0.018 0.000 0.193 92 E C 1.902 178.518 176.600 0.027 0.000 0.988 92 E CA 1.400 57.811 56.400 0.019 0.000 0.804 92 E CB -0.955 28.753 29.700 0.014 0.000 0.745 92 E HN 0.436 nan 8.360 nan 0.000 0.458 93 E N -0.450 119.765 120.200 0.025 0.000 2.106 93 E HA -0.065 4.296 4.350 0.018 0.000 0.192 93 E C 2.283 178.906 176.600 0.039 0.000 0.984 93 E CA 0.879 57.299 56.400 0.033 0.000 0.806 93 E CB -0.271 29.444 29.700 0.025 0.000 0.750 93 E HN 0.512 nan 8.360 nan 0.000 0.458 94 A N 1.311 124.149 122.820 0.029 0.000 1.930 94 A HA -0.160 4.171 4.320 0.018 0.000 0.217 94 A C 2.097 179.707 177.584 0.044 0.000 1.175 94 A CA 0.907 52.961 52.037 0.029 0.000 0.627 94 A CB -0.322 18.688 19.000 0.017 0.000 0.815 94 A HN 0.114 nan 8.150 nan 0.000 0.443 95 I N 0.054 120.651 120.570 0.044 0.000 2.226 95 I HA -0.201 3.979 4.170 0.018 0.000 0.245 95 I C 2.234 178.396 176.117 0.076 0.000 1.100 95 I CA 1.566 62.898 61.300 0.053 0.000 1.374 95 I CB -1.150 36.875 38.000 0.041 0.000 1.057 95 I HN 0.371 nan 8.210 nan 0.000 0.413 96 K N -0.076 120.373 120.400 0.083 0.000 2.057 96 K HA -0.212 4.119 4.320 0.018 0.000 0.207 96 K C 2.340 179.034 176.600 0.157 0.000 1.049 96 K CA 1.647 58.010 56.287 0.127 0.000 0.931 96 K CB -0.389 32.182 32.500 0.119 0.000 0.714 96 K HN 0.416 nan 8.250 nan 0.000 0.440 97 c N 1.895 120.567 118.600 0.120 0.000 2.429 97 c HA -0.086 4.494 4.570 0.018 0.000 0.277 97 c C 2.213 176.394 174.090 0.152 0.000 1.262 97 c CA 1.050 57.452 56.329 0.123 0.000 1.733 97 c CB -0.650 41.906 42.510 0.077 0.000 2.010 97 c HN 0.424 nan 8.230 nan 0.000 0.483 98 E N 0.526 120.801 120.200 0.125 0.000 2.085 98 E HA -0.259 4.102 4.350 0.018 0.000 0.194 98 E C 1.727 178.432 176.600 0.175 0.000 0.994 98 E CA 1.943 58.439 56.400 0.159 0.000 0.801 98 E CB -0.334 29.429 29.700 0.105 0.000 0.743 98 E HN 0.775 nan 8.360 nan 0.000 0.453 99 D N 0.860 121.338 120.400 0.129 0.000 2.084 99 D HA -0.186 4.464 4.640 0.018 0.000 0.194 99 D C 1.936 178.275 176.300 0.064 0.000 0.990 99 D CA 1.349 55.408 54.000 0.097 0.000 0.826 99 D CB 0.034 40.907 40.800 0.122 0.000 0.971 99 D HN -0.043 nan 8.370 nan 0.000 0.453 100 K N -1.030 119.422 120.400 0.087 0.000 2.032 100 K HA -0.203 4.127 4.320 0.018 0.000 0.209 100 K C 2.138 178.741 176.600 0.006 0.000 1.048 100 K CA 1.240 57.438 56.287 -0.147 0.000 0.927 100 K CB -0.460 31.942 32.500 -0.163 0.000 0.712 100 K HN 0.196 nan 8.250 nan 0.000 0.441 101 F N 1.777 121.740 119.950 0.022 0.000 2.102 101 F HA -0.191 4.344 4.527 0.013 0.000 0.298 101 F C 2.079 177.912 175.800 0.054 0.000 1.105 101 F CA 1.965 60.029 58.000 0.108 0.000 1.239 101 F CB -0.714 38.352 39.000 0.110 0.000 0.991 101 F HN 0.009 nan 8.300 nan 0.000 0.474 102 T N 0.391 114.893 114.554 -0.087 0.000 2.746 102 T HA -0.194 4.167 4.350 0.018 0.000 0.267 102 T C 1.954 176.483 174.700 -0.285 0.000 1.039 102 T CA 1.790 63.764 62.100 -0.209 0.000 1.142 102 T CB -0.215 68.608 68.868 -0.075 0.000 0.866 102 T HN 0.223 nan 8.240 nan 0.000 0.444 103 K N 0.853 121.052 120.400 -0.335 0.000 2.025 103 K HA 0.011 4.342 4.320 0.018 0.000 0.207 103 K C 2.798 179.235 176.600 -0.272 0.000 1.049 103 K CA 1.309 57.270 56.287 -0.544 0.000 0.933 103 K CB -0.124 31.861 32.500 -0.859 0.000 0.714 103 K HN 0.120 nan 8.250 nan 0.000 0.438 104 S N 1.020 116.566 115.700 -0.257 0.000 2.383 104 S HA -0.130 4.350 4.470 0.018 0.000 0.227 104 S C 1.817 175.996 174.600 -0.703 0.000 1.026 104 S CA 1.094 59.112 58.200 -0.304 0.000 0.981 104 S CB -0.072 63.097 63.200 -0.051 0.000 0.818 104 S HN 0.254 nan 8.310 nan 0.000 0.472 105 K N 0.744 120.695 120.400 -0.747 0.000 2.147 105 K HA -0.099 4.231 4.320 0.018 0.000 0.205 105 K C 1.932 178.361 176.600 -0.285 0.000 1.049 105 K CA 1.445 57.324 56.287 -0.679 0.000 0.936 105 K CB -0.206 31.917 32.500 -0.629 0.000 0.722 105 K HN 0.278 nan 8.250 nan 0.000 0.446 106 T N 0.490 114.927 114.554 -0.195 0.000 2.737 106 T HA -0.097 4.264 4.350 0.018 0.000 0.265 106 T C 1.837 176.527 174.700 -0.016 0.000 1.038 106 T CA 1.257 63.330 62.100 -0.046 0.000 1.144 106 T CB -0.104 68.805 68.868 0.068 0.000 0.866 106 T HN -0.021 nan 8.240 nan 0.000 0.434 107 V N 0.734 120.629 119.914 -0.033 0.000 2.287 107 V HA -0.220 3.911 4.120 0.018 0.000 0.248 107 V C 2.031 178.072 176.094 -0.089 0.000 1.053 107 V CA 1.833 64.086 62.300 -0.079 0.000 1.027 107 V CB -0.761 30.938 31.823 -0.207 0.000 0.646 107 V HN 0.500 nan 8.190 nan 0.000 0.447 108 Y N 1.957 122.115 120.300 -0.237 0.000 2.114 108 Y HA -0.334 4.227 4.550 0.019 0.000 0.282 108 Y C 2.909 178.809 175.900 0.000 0.000 1.165 108 Y CA 2.209 60.271 58.100 -0.063 0.000 1.148 108 Y CB -0.529 37.776 38.460 -0.258 0.000 0.972 108 Y HN 0.389 nan 8.280 nan 0.000 0.504 109 S N -0.279 115.428 115.700 0.012 0.000 2.382 109 S HA -0.215 4.266 4.470 0.018 0.000 0.228 109 S C 2.034 176.598 174.600 -0.060 0.000 1.027 109 S CA 1.547 59.747 58.200 -0.001 0.000 0.991 109 S CB -1.091 62.104 63.200 -0.008 0.000 0.823 109 S HN 0.540 nan 8.310 nan 0.000 0.469 110 I N 1.337 121.850 120.570 -0.096 0.000 2.163 110 I HA -0.158 4.022 4.170 0.018 0.000 0.243 110 I C 2.492 178.555 176.117 -0.090 0.000 1.085 110 I CA 1.425 62.671 61.300 -0.090 0.000 1.347 110 I CB -0.340 37.669 38.000 0.014 0.000 1.044 110 I HN 0.301 nan 8.210 nan 0.000 0.408 111 L N -0.169 120.950 121.223 -0.173 0.000 2.156 111 L HA -0.142 4.209 4.340 0.018 0.000 0.208 111 L C 2.714 179.451 176.870 -0.222 0.000 1.095 111 L CA 0.941 55.618 54.840 -0.272 0.000 0.770 111 L CB -0.504 41.177 42.059 -0.631 0.000 0.914 111 L HN 0.198 nan 8.230 nan 0.000 0.439 112 R N -0.671 119.683 120.500 -0.243 0.000 2.096 112 R HA -0.158 4.193 4.340 0.018 0.000 0.235 112 R C 2.336 178.545 176.300 -0.152 0.000 1.127 112 R CA 1.271 57.240 56.100 -0.218 0.000 0.968 112 R CB -0.145 29.955 30.300 -0.333 0.000 0.861 112 R HN 0.475 nan 8.270 nan 0.000 0.440 113 H N -0.856 118.101 119.070 -0.188 0.000 2.389 113 H HA -0.079 4.487 4.556 0.018 0.000 0.299 113 H C 2.160 177.373 175.328 -0.192 0.000 1.081 113 H CA 1.465 57.419 56.048 -0.157 0.000 1.345 113 H CB 0.242 29.930 29.762 -0.124 0.000 1.393 113 H HN 0.077 nan 8.280 nan 0.000 0.520 114 V N 1.233 121.087 119.914 -0.101 0.000 2.343 114 V HA -0.266 3.865 4.120 0.018 0.000 0.247 114 V C 2.804 178.673 176.094 -0.375 0.000 1.051 114 V CA 1.607 63.784 62.300 -0.205 0.000 1.036 114 V CB -0.855 30.846 31.823 -0.202 0.000 0.654 114 V HN 0.474 nan 8.190 nan 0.000 0.451 115 A N -0.657 121.908 122.820 -0.425 0.000 1.972 115 A HA -0.241 4.090 4.320 0.018 0.000 0.219 115 A C 2.163 179.447 177.584 -0.500 0.000 1.169 115 A CA 1.864 53.464 52.037 -0.728 0.000 0.635 115 A CB -0.417 18.422 19.000 -0.268 0.000 0.810 115 A HN 0.641 nan 8.150 nan 0.000 0.446 116 E N -0.449 119.570 120.200 -0.302 0.000 2.072 116 E HA -0.104 4.257 4.350 0.018 0.000 0.191 116 E C 1.987 178.470 176.600 -0.195 0.000 0.985 116 E CA 1.202 57.471 56.400 -0.219 0.000 0.801 116 E CB -0.225 29.333 29.700 -0.237 0.000 0.750 116 E HN 0.392 nan 8.360 nan 0.000 0.452 117 V N 1.484 121.277 119.914 -0.202 0.000 2.343 117 V HA -0.238 3.893 4.120 0.018 0.000 0.247 117 V C 2.098 178.094 176.094 -0.163 0.000 1.051 117 V CA 1.487 63.695 62.300 -0.153 0.000 1.036 117 V CB -0.386 31.357 31.823 -0.134 0.000 0.654 117 V HN 0.283 nan 8.190 nan 0.000 0.451 118 L N -0.451 120.613 121.223 -0.265 0.000 2.599 118 L HA 0.122 4.472 4.340 0.018 0.000 0.230 118 L C 0.683 177.479 176.870 -0.123 0.000 1.141 118 L CA 0.271 54.973 54.840 -0.229 0.000 0.877 118 L CB -0.804 41.027 42.059 -0.380 0.000 1.009 118 L HN 0.417 nan 8.230 nan 0.000 0.447 119 E N -0.759 119.363 120.200 -0.129 0.000 2.252 119 E HA -0.247 4.114 4.350 0.018 0.000 0.218 119 E C -0.501 176.179 176.600 0.134 0.000 1.253 119 E CA 0.252 56.643 56.400 -0.015 0.000 0.705 119 E CB -1.708 27.994 29.700 0.004 0.000 1.172 119 E HN 0.482 nan 8.360 nan 0.000 0.369 120 Y N -0.239 120.043 120.300 -0.030 0.000 2.497 120 Y HA 0.037 4.598 4.550 0.017 0.000 0.334 120 Y C 2.176 178.067 175.900 -0.015 0.000 1.199 120 Y CA 0.496 58.584 58.100 -0.021 0.000 1.425 120 Y CB 0.751 39.198 38.460 -0.021 0.000 1.291 120 Y HN 0.280 nan 8.280 nan 0.000 0.562 121 T N -2.246 112.392 114.554 0.141 0.000 2.975 121 T HA 0.133 4.493 4.350 0.018 0.000 0.261 121 T C -0.112 174.617 174.700 0.048 0.000 0.984 121 T CA -0.254 61.889 62.100 0.073 0.000 0.911 121 T CB 0.311 69.207 68.868 0.046 0.000 1.127 121 T HN 0.195 nan 8.240 nan 0.000 0.514 122 K N 1.551 121.967 120.400 0.026 0.000 2.316 122 K HA 0.451 4.782 4.320 0.018 0.000 0.251 122 K C -0.070 176.533 176.600 0.006 0.000 0.934 122 K CA -0.683 55.604 56.287 0.001 0.000 0.802 122 K CB 1.611 34.091 32.500 -0.035 0.000 1.171 122 K HN 0.041 nan 8.250 nan 0.000 0.426 123 D N 1.317 121.733 120.400 0.026 0.000 2.149 123 D HA -0.168 4.483 4.640 0.018 0.000 0.198 123 D C 1.992 178.310 176.300 0.030 0.000 0.990 123 D CA 1.919 55.948 54.000 0.048 0.000 0.839 123 D CB 0.104 40.936 40.800 0.053 0.000 0.948 123 D HN 0.679 nan 8.370 nan 0.000 0.460 124 E N 0.458 120.657 120.200 -0.003 0.000 2.204 124 E HA -0.183 4.178 4.350 0.018 0.000 0.194 124 E C 1.938 178.490 176.600 -0.081 0.000 0.989 124 E CA 0.774 57.165 56.400 -0.017 0.000 0.824 124 E CB -0.931 28.757 29.700 -0.019 0.000 0.756 124 E HN 0.536 nan 8.360 nan 0.000 0.477 125 Q N -0.223 119.465 119.800 -0.186 0.000 2.079 125 Q HA 0.016 4.367 4.340 0.018 0.000 0.200 125 Q C 2.387 178.230 176.000 -0.261 0.000 0.974 125 Q CA 1.538 57.061 55.803 -0.467 0.000 0.840 125 Q CB -0.340 27.805 28.738 -0.990 0.000 0.898 125 Q HN 0.413 nan 8.270 nan 0.000 0.430 126 L N 1.272 122.508 121.223 0.022 0.000 2.056 126 L HA -0.187 4.164 4.340 0.018 0.000 0.207 126 L C 2.240 179.228 176.870 0.195 0.000 1.078 126 L CA 2.029 57.006 54.840 0.227 0.000 0.749 126 L CB -0.462 41.742 42.059 0.241 0.000 0.901 126 L HN 0.206 nan 8.230 nan 0.000 0.433 127 E N -1.221 119.041 120.200 0.104 0.000 2.085 127 E HA -0.264 4.097 4.350 0.018 0.000 0.194 127 E C 2.261 178.869 176.600 0.013 0.000 0.994 127 E CA 1.439 57.874 56.400 0.059 0.000 0.801 127 E CB -0.276 29.488 29.700 0.107 0.000 0.743 127 E HN 0.563 nan 8.360 nan 0.000 0.453 128 S N -0.431 115.275 115.700 0.010 0.000 2.383 128 S HA -0.141 4.340 4.470 0.018 0.000 0.227 128 S C 1.944 176.536 174.600 -0.013 0.000 1.026 128 S CA 0.974 59.171 58.200 -0.004 0.000 0.981 128 S CB -0.348 62.826 63.200 -0.043 0.000 0.818 128 S HN 0.369 nan 8.310 nan 0.000 0.472 129 L N 0.742 121.974 121.223 0.015 0.000 2.012 129 L HA 0.028 4.379 4.340 0.018 0.000 0.210 129 L C 2.008 178.788 176.870 -0.150 0.000 1.073 129 L CA 1.963 56.798 54.840 -0.008 0.000 0.748 129 L CB -1.070 41.034 42.059 0.075 0.000 0.891 129 L HN 0.388 nan 8.230 nan 0.000 0.431 130 F N -0.571 119.149 119.950 -0.385 0.000 2.069 130 F HA -0.304 4.233 4.527 0.016 0.000 0.298 130 F C 2.757 178.086 175.800 -0.786 0.000 1.113 130 F CA 1.940 59.443 58.000 -0.828 0.000 1.214 130 F CB -0.558 37.490 39.000 -1.586 0.000 0.978 130 F HN 0.191 nan 8.300 nan 0.000 0.474 131 Q N 0.607 120.217 119.800 -0.316 0.000 2.152 131 Q HA -0.191 4.160 4.340 0.018 0.000 0.206 131 Q C 1.821 177.861 176.000 0.067 0.000 0.985 131 Q CA 1.771 57.641 55.803 0.112 0.000 0.863 131 Q CB -0.176 28.674 28.738 0.187 0.000 0.904 131 Q HN 0.298 nan 8.270 nan 0.000 0.422 132 R N -1.020 119.470 120.500 -0.018 0.000 2.317 132 R HA 0.109 4.459 4.340 0.018 0.000 0.208 132 R C 1.286 177.546 176.300 -0.067 0.000 0.914 132 R CA 1.052 57.133 56.100 -0.031 0.000 1.060 132 R CB 0.431 30.716 30.300 -0.025 0.000 1.015 132 R HN 0.465 nan 8.270 nan 0.000 0.498 133 T N -3.780 110.740 114.554 -0.057 0.000 3.364 133 T HA 0.273 4.634 4.350 0.018 0.000 0.179 133 T C 1.999 176.761 174.700 0.104 0.000 0.939 133 T CA 0.297 62.412 62.100 0.025 0.000 1.094 133 T CB -0.589 68.370 68.868 0.153 0.000 1.532 133 T HN -0.041 nan 8.240 nan 0.000 0.346 134 A N 0.795 123.679 122.820 0.108 0.000 1.903 134 A HA -0.070 4.261 4.320 0.018 0.000 0.219 134 A C 2.151 179.937 177.584 0.336 0.000 1.191 134 A CA 2.036 54.126 52.037 0.088 0.000 0.638 134 A CB -1.495 17.418 19.000 -0.145 0.000 0.823 134 A HN 0.760 nan 8.150 nan 0.000 0.451 135 W N -0.551 120.842 121.300 0.156 0.000 2.519 135 W HA 0.088 4.763 4.660 0.026 0.000 0.266 135 W C 2.134 178.664 176.519 0.020 0.000 1.253 135 W CA 0.276 57.694 57.345 0.121 0.000 1.274 135 W CB -1.332 28.207 29.460 0.132 0.000 1.114 135 W HN 0.171 nan 8.180 nan 0.000 0.596 136 V N -0.062 119.915 119.914 0.105 0.000 2.358 136 V HA -0.278 3.853 4.120 0.018 0.000 0.246 136 V C 2.013 178.013 176.094 -0.157 0.000 1.047 136 V CA 1.733 63.961 62.300 -0.121 0.000 1.035 136 V CB -0.985 30.620 31.823 -0.363 0.000 0.658 136 V HN -0.017 nan 8.190 nan 0.000 0.452 137 F N 0.103 120.093 119.950 0.067 0.000 2.163 137 F HA -0.129 4.407 4.527 0.014 0.000 0.297 137 F C 2.363 178.195 175.800 0.054 0.000 1.094 137 F CA 1.296 59.290 58.000 -0.010 0.000 1.290 137 F CB -0.397 38.695 39.000 0.153 0.000 1.017 137 F HN 0.167 nan 8.300 nan 0.000 0.483 138 D N 0.358 120.963 120.400 0.342 0.000 2.133 138 D HA -0.226 4.424 4.640 0.018 0.000 0.195 138 D C 1.700 178.106 176.300 0.177 0.000 0.997 138 D CA 1.706 55.874 54.000 0.280 0.000 0.840 138 D CB -0.567 40.405 40.800 0.287 0.000 0.947 138 D HN 0.288 nan 8.370 nan 0.000 0.452 139 D N 0.142 120.611 120.400 0.116 0.000 2.097 139 D HA -0.126 4.525 4.640 0.018 0.000 0.197 139 D C 1.884 178.191 176.300 0.011 0.000 0.984 139 D CA 1.112 55.146 54.000 0.057 0.000 0.826 139 D CB 0.076 40.897 40.800 0.036 0.000 0.973 139 D HN 0.006 nan 8.370 nan 0.000 0.460 140 K N -0.965 119.378 120.400 -0.095 0.000 2.074 140 K HA -0.205 4.126 4.320 0.018 0.000 0.209 140 K C 1.287 177.796 176.600 -0.153 0.000 1.048 140 K CA 1.437 57.587 56.287 -0.230 0.000 0.926 140 K CB -0.219 31.970 32.500 -0.519 0.000 0.713 140 K HN 0.402 nan 8.250 nan 0.000 0.444 141 Y N 0.080 120.467 120.300 0.144 0.000 2.458 141 Y HA 0.180 4.737 4.550 0.013 0.000 0.256 141 Y C -0.102 175.858 175.900 0.100 0.000 1.159 141 Y CA -0.809 57.362 58.100 0.117 0.000 1.261 141 Y CB 0.814 39.352 38.460 0.131 0.000 1.119 141 Y HN -0.126 nan 8.280 nan 0.000 0.524 142 K N 1.500 122.023 120.400 0.205 0.000 3.278 142 K HA -0.223 4.108 4.320 0.018 0.000 0.270 142 K C -0.735 175.962 176.600 0.162 0.000 0.955 142 K CA 0.769 57.147 56.287 0.151 0.000 0.723 142 K CB -1.440 31.130 32.500 0.116 0.000 1.382 142 K HN 0.546 nan 8.250 nan 0.000 0.461 143 R N 0.040 120.660 120.500 0.200 0.000 2.850 143 R HA 0.176 4.527 4.340 0.018 0.000 0.266 143 R C -2.672 173.739 176.300 0.184 0.000 1.782 143 R CA -1.710 54.515 56.100 0.208 0.000 1.310 143 R CB 1.758 32.214 30.300 0.261 0.000 1.337 143 R HN -0.126 nan 8.270 nan 0.000 0.546 144 P HA -0.013 nan 4.420 nan 0.000 0.265 144 P C 0.892 178.084 177.300 -0.181 0.000 1.193 144 P CA 1.135 64.181 63.100 -0.090 0.000 0.765 144 P CB 0.989 32.503 31.700 -0.310 0.000 0.823 145 G N 2.454 111.251 108.800 -0.006 0.000 4.655 145 G HA2 -0.412 3.559 3.960 0.018 0.000 0.220 145 G HA3 -0.412 3.559 3.960 0.018 0.000 0.220 145 G C 1.083 176.006 174.900 0.039 0.000 1.403 145 G CA 0.404 45.541 45.100 0.061 0.000 0.931 145 G HN 0.496 nan 8.290 nan 0.000 0.654 146 Y N 1.603 121.979 120.300 0.128 0.000 2.224 146 Y HA 0.098 4.645 4.550 -0.004 0.000 0.289 146 Y C 3.167 179.169 175.900 0.171 0.000 1.146 146 Y CA 1.654 59.838 58.100 0.140 0.000 1.182 146 Y CB -0.669 37.841 38.460 0.084 0.000 0.983 146 Y HN 0.502 nan 8.280 nan 0.000 0.524 147 G N 0.134 109.144 108.800 0.350 0.000 2.514 147 G HA2 -0.326 3.645 3.960 0.018 0.000 0.217 147 G HA3 -0.326 3.645 3.960 0.018 0.000 0.217 147 G C 1.929 177.016 174.900 0.312 0.000 1.198 147 G CA 1.340 46.680 45.100 0.401 0.000 0.780 147 G HN 0.479 nan 8.290 nan 0.000 0.565 148 A N -0.157 122.803 122.820 0.233 0.000 1.883 148 A HA -0.071 4.260 4.320 0.018 0.000 0.217 148 A C 2.257 179.701 177.584 -0.234 0.000 1.186 148 A CA 1.897 53.919 52.037 -0.024 0.000 0.624 148 A CB -0.801 18.128 19.000 -0.119 0.000 0.822 148 A HN 0.520 nan 8.150 nan 0.000 0.444 149 Y N 1.206 121.418 120.300 -0.146 0.000 2.097 149 Y HA -0.251 4.310 4.550 0.018 0.000 0.282 149 Y C 1.964 177.860 175.900 -0.007 0.000 1.152 149 Y CA 2.223 60.267 58.100 -0.094 0.000 1.136 149 Y CB -0.278 38.172 38.460 -0.017 0.000 0.975 149 Y HN 0.360 nan 8.280 nan 0.000 0.498 150 D N 0.075 120.514 120.400 0.064 0.000 2.123 150 D HA -0.186 4.465 4.640 0.018 0.000 0.196 150 D C 2.249 178.476 176.300 -0.122 0.000 0.992 150 D CA 1.521 55.502 54.000 -0.032 0.000 0.833 150 D CB -0.604 40.208 40.800 0.019 0.000 0.954 150 D HN 0.503 nan 8.370 nan 0.000 0.455 151 A N 0.380 123.110 122.820 -0.150 0.000 1.873 151 A HA -0.128 4.202 4.320 0.018 0.000 0.215 151 A C 1.993 179.512 177.584 -0.108 0.000 1.186 151 A CA 0.781 52.640 52.037 -0.298 0.000 0.616 151 A CB -0.789 17.602 19.000 -1.015 0.000 0.823 151 A HN 0.071 nan 8.150 nan 0.000 0.442 152 F N 0.425 120.182 119.950 -0.322 0.000 2.134 152 F HA -0.116 4.425 4.527 0.024 0.000 0.299 152 F C 2.253 177.894 175.800 -0.265 0.000 1.097 152 F CA 1.392 59.245 58.000 -0.246 0.000 1.264 152 F CB -0.685 38.193 39.000 -0.204 0.000 1.001 152 F HN 0.237 nan 8.300 nan 0.000 0.479 153 K N -0.733 119.560 120.400 -0.177 0.000 2.026 153 K HA -0.260 4.070 4.320 0.018 0.000 0.208 153 K C 2.158 178.705 176.600 -0.087 0.000 1.048 153 K CA 1.765 57.920 56.287 -0.221 0.000 0.929 153 K CB -0.423 31.849 32.500 -0.380 0.000 0.713 153 K HN 0.240 nan 8.250 nan 0.000 0.439 154 H N 0.115 119.095 119.070 -0.150 0.000 2.422 154 H HA -0.021 4.546 4.556 0.019 0.000 0.298 154 H C 1.508 176.778 175.328 -0.096 0.000 1.098 154 H CA 1.658 57.640 56.048 -0.110 0.000 1.315 154 H CB -0.172 29.524 29.762 -0.110 0.000 1.382 154 H HN 0.336 nan 8.280 nan 0.000 0.523 155 A N -0.209 122.523 122.820 -0.147 0.000 2.125 155 A HA -0.091 4.240 4.320 0.018 0.000 0.219 155 A C 2.607 180.071 177.584 -0.200 0.000 1.156 155 A CA 1.313 53.235 52.037 -0.192 0.000 0.671 155 A CB -0.782 18.119 19.000 -0.164 0.000 0.794 155 A HN 0.337 nan 8.150 nan 0.000 0.459 156 V N 0.624 120.433 119.914 -0.176 0.000 2.295 156 V HA -0.238 3.893 4.120 0.018 0.000 0.246 156 V C 2.937 178.939 176.094 -0.152 0.000 1.049 156 V CA 2.487 64.700 62.300 -0.144 0.000 1.024 156 V CB -0.652 31.105 31.823 -0.110 0.000 0.648 156 V HN 0.819 nan 8.190 nan 0.000 0.447 157 S N -1.186 114.395 115.700 -0.197 0.000 2.470 157 S HA 0.018 4.499 4.470 0.018 0.000 0.222 157 S C 0.839 175.296 174.600 -0.238 0.000 1.024 157 S CA 0.570 58.660 58.200 -0.185 0.000 0.931 157 S CB 0.129 63.239 63.200 -0.151 0.000 0.791 157 S HN 0.544 nan 8.310 nan 0.000 0.513 158 D N 1.932 122.096 120.400 -0.394 0.000 2.412 158 D HA 0.449 5.100 4.640 0.018 0.000 0.276 158 D C -2.380 173.776 176.300 -0.239 0.000 1.196 158 D CA -2.380 51.412 54.000 -0.347 0.000 0.905 158 D CB 1.567 42.044 40.800 -0.538 0.000 1.081 158 D HN -0.016 nan 8.370 nan 0.000 0.502 159 P HA -0.114 nan 4.420 nan 0.000 0.222 159 P C 1.373 178.643 177.300 -0.051 0.000 1.147 159 P CA 0.734 63.771 63.100 -0.104 0.000 0.790 159 P CB 0.120 31.767 31.700 -0.088 0.000 0.780 160 S N -0.708 114.972 115.700 -0.033 0.000 2.469 160 S HA -0.142 4.339 4.470 0.018 0.000 0.238 160 S C 1.875 176.513 174.600 0.064 0.000 0.998 160 S CA 0.442 58.650 58.200 0.013 0.000 0.957 160 S CB -1.557 61.654 63.200 0.019 0.000 0.764 160 S HN 0.126 nan 8.310 nan 0.000 0.514 161 I N 0.695 121.314 120.570 0.083 0.000 2.567 161 I HA -0.059 4.121 4.170 0.018 0.000 0.257 161 I C 1.480 177.754 176.117 0.262 0.000 1.184 161 I CA 1.107 62.517 61.300 0.183 0.000 1.451 161 I CB -0.025 38.091 38.000 0.194 0.000 1.089 161 I HN 0.362 nan 8.210 nan 0.000 0.441 162 L N -0.270 121.051 121.223 0.165 0.000 2.558 162 L HA -0.019 4.332 4.340 0.018 0.000 0.225 162 L C 1.628 178.552 176.870 0.089 0.000 1.128 162 L CA -0.006 54.934 54.840 0.167 0.000 0.868 162 L CB -0.582 41.508 42.059 0.052 0.000 1.006 162 L HN 0.122 nan 8.230 nan 0.000 0.454 163 D N 0.431 120.874 120.400 0.072 0.000 2.149 163 D HA -0.162 4.488 4.640 0.018 0.000 0.198 163 D C 2.320 178.639 176.300 0.030 0.000 0.990 163 D CA 1.811 55.833 54.000 0.038 0.000 0.839 163 D CB 0.035 40.856 40.800 0.035 0.000 0.948 163 D HN 0.346 nan 8.370 nan 0.000 0.460 164 S N -0.256 115.470 115.700 0.044 0.000 2.522 164 S HA 0.012 4.493 4.470 0.018 0.000 0.227 164 S C 1.152 175.741 174.600 -0.019 0.000 0.986 164 S CA -0.130 58.080 58.200 0.016 0.000 0.929 164 S CB -0.327 62.888 63.200 0.025 0.000 0.769 164 S HN 0.136 nan 8.310 nan 0.000 0.529 165 L N 2.434 123.642 121.223 -0.025 0.000 2.456 165 L HA 0.205 4.556 4.340 0.018 0.000 0.272 165 L C 0.489 177.337 176.870 -0.037 0.000 1.189 165 L CA -0.265 54.539 54.840 -0.060 0.000 0.846 165 L CB 0.064 42.089 42.059 -0.056 0.000 1.111 165 L HN 0.107 nan 8.230 nan 0.000 0.475 166 D N 4.128 124.504 120.400 -0.041 0.000 2.545 166 D HA 0.308 4.959 4.640 0.018 0.000 0.227 166 D C -0.728 175.560 176.300 -0.020 0.000 1.150 166 D CA 0.269 54.254 54.000 -0.025 0.000 1.046 166 D CB -0.318 40.469 40.800 -0.021 0.000 1.098 166 D HN 0.235 nan 8.370 nan 0.000 0.502 167 L N 2.231 123.442 121.223 -0.019 0.000 2.388 167 L HA 0.395 4.745 4.340 0.018 0.000 0.264 167 L C 0.351 177.213 176.870 -0.014 0.000 0.998 167 L CA -1.424 53.406 54.840 -0.017 0.000 0.817 167 L CB 1.833 43.876 42.059 -0.027 0.000 1.338 167 L HN 0.162 nan 8.230 nan 0.000 0.414 168 N N -0.867 117.828 118.700 -0.009 0.000 2.347 168 N HA 0.007 4.758 4.740 0.018 0.000 0.253 168 N C 0.540 176.040 175.510 -0.017 0.000 1.274 168 N CA -0.326 52.718 53.050 -0.009 0.000 0.941 168 N CB 0.546 39.031 38.487 -0.003 0.000 1.200 168 N HN 0.461 nan 8.380 nan 0.000 0.514 169 E N -0.654 119.536 120.200 -0.017 0.000 2.077 169 E HA -0.237 4.124 4.350 0.018 0.000 0.193 169 E C 0.965 177.547 176.600 -0.029 0.000 0.989 169 E CA 1.819 58.205 56.400 -0.023 0.000 0.800 169 E CB -0.745 28.943 29.700 -0.019 0.000 0.746 169 E HN 0.737 nan 8.360 nan 0.000 0.452 170 D N -0.144 120.240 120.400 -0.026 0.000 2.097 170 D HA -0.119 4.532 4.640 0.018 0.000 0.197 170 D C 2.092 178.365 176.300 -0.044 0.000 0.984 170 D CA 1.664 55.645 54.000 -0.033 0.000 0.826 170 D CB -0.225 40.560 40.800 -0.025 0.000 0.973 170 D HN 0.485 nan 8.370 nan 0.000 0.460 171 E N -0.639 119.540 120.200 -0.035 0.000 2.085 171 E HA -0.253 4.107 4.350 0.018 0.000 0.194 171 E C 2.503 179.061 176.600 -0.069 0.000 0.994 171 E CA 1.701 58.075 56.400 -0.045 0.000 0.801 171 E CB -0.166 29.524 29.700 -0.017 0.000 0.743 171 E HN 0.281 nan 8.360 nan 0.000 0.453 172 R N 0.976 121.440 120.500 -0.060 0.000 2.073 172 R HA -0.143 4.208 4.340 0.018 0.000 0.234 172 R C 2.224 178.472 176.300 -0.087 0.000 1.134 172 R CA 2.174 58.230 56.100 -0.072 0.000 0.952 172 R CB -1.942 28.326 30.300 -0.052 0.000 0.850 172 R HN 0.424 nan 8.270 nan 0.000 0.433 173 E N 0.222 120.379 120.200 -0.072 0.000 2.051 173 E HA -0.053 4.308 4.350 0.018 0.000 0.192 173 E C 2.351 178.897 176.600 -0.090 0.000 0.991 173 E CA 1.515 57.871 56.400 -0.074 0.000 0.799 173 E CB -0.897 28.769 29.700 -0.058 0.000 0.748 173 E HN 0.411 nan 8.360 nan 0.000 0.449 174 V N 0.206 120.064 119.914 -0.093 0.000 2.427 174 V HA -0.157 3.973 4.120 0.018 0.000 0.248 174 V C 2.629 178.642 176.094 -0.134 0.000 1.051 174 V CA 1.614 63.850 62.300 -0.106 0.000 1.048 174 V CB -0.278 31.478 31.823 -0.112 0.000 0.666 174 V HN 0.550 nan 8.190 nan 0.000 0.456 175 L N -0.030 121.100 121.223 -0.155 0.000 2.017 175 L HA -0.127 4.224 4.340 0.018 0.000 0.208 175 L C 2.143 178.869 176.870 -0.242 0.000 1.073 175 L CA 1.925 56.633 54.840 -0.221 0.000 0.745 175 L CB -0.473 41.438 42.059 -0.246 0.000 0.894 175 L HN 0.205 nan 8.230 nan 0.000 0.432 176 I N -0.278 120.176 120.570 -0.192 0.000 2.179 176 I HA -0.311 3.870 4.170 0.018 0.000 0.242 176 I C 2.320 178.346 176.117 -0.151 0.000 1.088 176 I CA 1.478 62.671 61.300 -0.178 0.000 1.357 176 I CB -0.485 37.435 38.000 -0.133 0.000 1.051 176 I HN 0.426 nan 8.210 nan 0.000 0.409 177 N N 1.344 119.969 118.700 -0.124 0.000 2.061 177 N HA -0.239 4.511 4.740 0.018 0.000 0.193 177 N C 1.521 176.965 175.510 -0.110 0.000 1.030 177 N CA 1.840 54.829 53.050 -0.102 0.000 0.856 177 N CB -0.305 38.131 38.487 -0.085 0.000 1.023 177 N HN 0.287 nan 8.380 nan 0.000 0.424 178 N N -0.166 118.458 118.700 -0.127 0.000 2.270 178 N HA -0.074 4.677 4.740 0.018 0.000 0.181 178 N C 1.507 176.929 175.510 -0.146 0.000 1.016 178 N CA 0.622 53.595 53.050 -0.128 0.000 0.870 178 N CB 0.018 38.434 38.487 -0.119 0.000 0.979 178 N HN 0.268 nan 8.380 nan 0.000 0.431 179 I N 2.154 122.614 120.570 -0.183 0.000 2.142 179 I HA -0.242 3.939 4.170 0.018 0.000 0.240 179 I C 1.712 177.753 176.117 -0.127 0.000 1.078 179 I CA 1.198 62.392 61.300 -0.176 0.000 1.343 179 I CB -1.475 36.367 38.000 -0.263 0.000 1.046 179 I HN 0.153 nan 8.210 nan 0.000 0.405 180 N N 0.573 119.199 118.700 -0.123 0.000 2.104 180 N HA -0.188 4.563 4.740 0.018 0.000 0.190 180 N C 1.880 177.343 175.510 -0.079 0.000 1.024 180 N CA 1.082 54.075 53.050 -0.095 0.000 0.853 180 N CB -0.138 38.296 38.487 -0.089 0.000 1.008 180 N HN 0.360 nan 8.380 nan 0.000 0.424 181 R N 0.771 121.220 120.500 -0.084 0.000 2.105 181 R HA 0.004 4.355 4.340 0.018 0.000 0.239 181 R C 0.580 176.833 176.300 -0.078 0.000 1.135 181 R CA 0.519 56.573 56.100 -0.077 0.000 0.967 181 R CB -0.172 30.076 30.300 -0.087 0.000 0.861 181 R HN 0.151 nan 8.270 nan 0.000 0.442 182 R N 0.000 120.448 120.500 -0.087 0.000 2.786 182 R HA 0.000 4.351 4.340 0.018 0.000 0.208 182 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 182 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 182 R HN 0.000 nan 8.270 nan 0.000 0.535