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 2vlj_1_D DATA FIRST_RESID 3 DATA SEQUENCE QLLEQSPQFL SIQEGENLTV YcNSSSVFSS LQWYRQEPGE GPVLLVTVVT DATA SEQUENCE GGEVKKLKRL TFQFGDARKD SSLHITAAQP GDTGLYLcAG AGSQGNLIFG DATA SEQUENCE KGTKLSVKPN IQNPDPAVYQ LRDSKSSDKS VcLFTDFDSQ TNVSQSKDSD DATA SEQUENCE VYITDKTVLD MRSMDFKSNS AVAWSNKSDF AcANAFNNSI IPEDTFFPS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.077 176.000 0.129 0.000 1.003 3 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 3 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 4 L N 2.435 123.753 121.223 0.159 0.000 2.408 4 L HA 0.631 4.971 4.340 0.000 0.000 0.268 4 L C -1.386 175.608 176.870 0.206 0.000 0.986 4 L CA -0.497 54.434 54.840 0.152 0.000 0.820 4 L CB 1.790 43.905 42.059 0.095 0.000 1.303 4 L HN 0.454 nan 8.230 nan 0.000 0.411 5 L N 3.357 124.655 121.223 0.126 0.000 2.325 5 L HA 0.492 4.832 4.340 0.000 0.000 0.281 5 L C -0.514 176.379 176.870 0.038 0.000 1.004 5 L CA -0.372 54.500 54.840 0.054 0.000 0.823 5 L CB 1.983 43.969 42.059 -0.122 0.000 1.236 5 L HN 0.590 nan 8.230 nan 0.000 0.415 6 E N 4.175 124.409 120.200 0.058 0.000 2.145 6 E HA 0.306 4.656 4.350 0.000 0.000 0.270 6 E C -1.147 175.500 176.600 0.079 0.000 0.906 6 E CA -0.548 55.889 56.400 0.062 0.000 0.761 6 E CB 1.466 31.207 29.700 0.068 0.000 1.116 6 E HN 0.536 nan 8.360 nan 0.000 0.408 7 Q N 1.959 121.805 119.800 0.076 0.000 2.245 7 Q HA 0.462 4.802 4.340 0.000 0.000 0.256 7 Q C -1.243 174.836 176.000 0.131 0.000 0.942 7 Q CA -0.585 55.289 55.803 0.119 0.000 0.896 7 Q CB 2.153 30.947 28.738 0.093 0.000 1.272 7 Q HN 0.424 nan 8.270 nan 0.000 0.442 8 S N 2.117 117.937 115.700 0.199 0.000 2.535 8 S HA 0.557 5.027 4.470 0.000 0.000 0.272 8 S C -2.757 172.010 174.600 0.277 0.000 1.149 8 S CA -1.120 57.190 58.200 0.185 0.000 0.888 8 S CB 1.502 64.788 63.200 0.145 0.000 1.110 8 S HN 0.393 nan 8.310 nan 0.000 0.463 9 P HA 0.351 nan 4.420 nan 0.000 0.278 9 P C 0.140 177.467 177.300 0.046 0.000 1.266 9 P CA -0.338 62.837 63.100 0.126 0.000 0.807 9 P CB 0.741 32.525 31.700 0.139 0.000 1.094 10 Q N -0.639 119.146 119.800 -0.025 0.000 2.079 10 Q HA -0.010 4.331 4.340 0.000 0.000 0.200 10 Q C -0.145 175.467 176.000 -0.646 0.000 0.974 10 Q CA 1.534 57.147 55.803 -0.318 0.000 0.840 10 Q CB -0.145 28.398 28.738 -0.324 0.000 0.898 10 Q HN 0.464 nan 8.270 nan 0.000 0.430 11 F N -0.664 119.340 119.950 0.089 0.000 2.565 11 F HA 0.489 5.016 4.527 0.000 0.000 0.313 11 F C -0.818 175.029 175.800 0.079 0.000 1.091 11 F CA -1.181 56.869 58.000 0.083 0.000 0.915 11 F CB 1.607 40.647 39.000 0.067 0.000 1.208 11 F HN -0.193 nan 8.300 nan 0.000 0.453 12 L N 2.049 123.416 121.223 0.239 0.000 2.476 12 L HA 0.651 4.991 4.340 0.000 0.000 0.269 12 L C -1.032 175.919 176.870 0.135 0.000 0.965 12 L CA -0.142 54.793 54.840 0.158 0.000 0.845 12 L CB 2.019 44.141 42.059 0.105 0.000 1.259 12 L HN 0.541 nan 8.230 nan 0.000 0.403 13 S N 5.649 121.414 115.700 0.108 0.000 2.498 13 S HA 0.880 5.350 4.470 0.000 0.000 0.317 13 S C -0.516 174.116 174.600 0.054 0.000 1.090 13 S CA -0.515 57.734 58.200 0.081 0.000 1.089 13 S CB 0.324 63.568 63.200 0.074 0.000 0.997 13 S HN 0.598 nan 8.310 nan 0.000 0.470 14 I N 1.213 121.805 120.570 0.038 0.000 3.264 14 I HA 0.660 4.830 4.170 0.000 0.000 0.315 14 I C -1.009 175.113 176.117 0.008 0.000 1.154 14 I CA -1.176 60.135 61.300 0.019 0.000 0.962 14 I CB 1.515 39.517 38.000 0.004 0.000 1.265 14 I HN 0.263 nan 8.210 nan 0.000 0.463 15 Q N 1.945 121.744 119.800 -0.001 0.000 2.235 15 Q HA 0.268 4.609 4.340 0.000 0.000 0.250 15 Q C -0.650 175.337 176.000 -0.021 0.000 0.909 15 Q CA -0.390 55.407 55.803 -0.010 0.000 0.910 15 Q CB 1.669 30.401 28.738 -0.010 0.000 1.223 15 Q HN 0.719 nan 8.270 nan 0.000 0.432 16 E N 0.077 120.262 120.200 -0.026 0.000 2.529 16 E HA 0.059 4.409 4.350 0.000 0.000 0.259 16 E C 0.504 177.083 176.600 -0.034 0.000 0.966 16 E CA 1.094 57.474 56.400 -0.033 0.000 0.937 16 E CB 0.035 29.714 29.700 -0.036 0.000 0.923 16 E HN 0.823 nan 8.360 nan 0.000 0.468 17 G N 3.552 112.328 108.800 -0.041 0.000 2.194 17 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 17 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 17 G C 0.043 174.916 174.900 -0.045 0.000 0.987 17 G CA 0.257 45.333 45.100 -0.041 0.000 0.635 17 G HN 0.593 nan 8.290 nan 0.000 0.520 18 E N 0.727 120.899 120.200 -0.047 0.000 2.318 18 E HA 0.497 4.848 4.350 0.000 0.000 0.265 18 E C -0.122 176.429 176.600 -0.082 0.000 1.069 18 E CA -0.732 55.640 56.400 -0.047 0.000 0.893 18 E CB 0.528 30.210 29.700 -0.030 0.000 1.076 18 E HN 0.290 nan 8.360 nan 0.000 0.414 19 N N 1.387 120.042 118.700 -0.075 0.000 2.466 19 N HA 0.574 5.314 4.740 0.000 0.000 0.294 19 N C -1.009 174.438 175.510 -0.106 0.000 1.129 19 N CA -0.549 52.423 53.050 -0.130 0.000 0.931 19 N CB 1.311 39.780 38.487 -0.030 0.000 1.193 19 N HN 0.330 nan 8.380 nan 0.000 0.500 20 L N -2.544 118.560 121.223 -0.198 0.000 2.545 20 L HA 0.683 5.023 4.340 0.000 0.000 0.258 20 L C -0.785 176.016 176.870 -0.115 0.000 0.942 20 L CA -0.614 54.152 54.840 -0.124 0.000 0.855 20 L CB 1.839 43.811 42.059 -0.146 0.000 1.374 20 L HN 0.265 nan 8.230 nan 0.000 0.411 21 T N 1.683 116.187 114.554 -0.082 0.000 2.912 21 T HA 0.831 5.181 4.350 0.000 0.000 0.288 21 T C -0.757 173.674 174.700 -0.447 0.000 1.030 21 T CA -0.336 61.622 62.100 -0.236 0.000 1.020 21 T CB 2.109 70.847 68.868 -0.216 0.000 1.056 21 T HN 1.135 nan 8.240 nan 0.000 0.480 22 V N 1.223 120.770 119.914 -0.612 0.000 3.049 22 V HA 0.820 4.940 4.120 0.000 0.000 0.309 22 V C -2.276 173.511 176.094 -0.512 0.000 1.148 22 V CA -0.942 61.040 62.300 -0.529 0.000 0.990 22 V CB 1.821 33.550 31.823 -0.157 0.000 1.039 22 V HN 0.858 nan 8.190 nan 0.000 0.430 23 Y N 2.608 123.036 120.300 0.213 0.000 2.485 23 Y HA 0.807 5.357 4.550 0.000 0.000 0.345 23 Y C 0.028 176.087 175.900 0.265 0.000 0.998 23 Y CA -0.638 57.602 58.100 0.233 0.000 1.059 23 Y CB 2.012 40.555 38.460 0.139 0.000 1.234 23 Y HN 0.911 nan 8.280 nan 0.000 0.461 24 c N 3.104 121.938 118.600 0.390 0.000 2.522 24 c HA 0.598 5.169 4.570 0.000 0.000 0.344 24 c C -1.375 172.826 174.090 0.186 0.000 1.104 24 c CA -0.757 55.684 56.329 0.187 0.000 1.317 24 c CB -0.988 41.528 42.510 0.009 0.000 1.896 24 c HN 1.003 nan 8.230 nan 0.000 0.443 25 N N 2.723 121.514 118.700 0.151 0.000 2.284 25 N HA 0.697 5.437 4.740 0.000 0.000 0.300 25 N C -1.185 174.411 175.510 0.143 0.000 1.047 25 N CA -0.176 52.962 53.050 0.148 0.000 0.821 25 N CB 2.035 40.594 38.487 0.120 0.000 1.337 25 N HN 0.639 nan 8.380 nan 0.000 0.482 26 S N -0.065 115.740 115.700 0.175 0.000 2.570 26 S HA 0.401 4.871 4.470 0.000 0.000 0.286 26 S C 0.157 174.828 174.600 0.118 0.000 1.099 26 S CA -0.591 57.730 58.200 0.202 0.000 0.913 26 S CB 1.551 64.992 63.200 0.402 0.000 1.085 26 S HN 0.436 nan 8.310 nan 0.000 0.480 27 S N 1.322 117.067 115.700 0.075 0.000 2.528 27 S HA 0.180 4.650 4.470 0.000 0.000 0.219 27 S C 0.465 175.059 174.600 -0.010 0.000 0.985 27 S CA 0.301 58.517 58.200 0.027 0.000 0.914 27 S CB -0.055 63.155 63.200 0.016 0.000 0.776 27 S HN 0.813 nan 8.310 nan 0.000 0.526 28 S N 0.129 115.803 115.700 -0.043 0.000 2.599 28 S HA 0.684 5.154 4.470 0.000 0.000 0.294 28 S C -0.288 174.211 174.600 -0.167 0.000 1.094 28 S CA -0.897 57.225 58.200 -0.129 0.000 0.931 28 S CB 1.345 64.421 63.200 -0.206 0.000 1.093 28 S HN -0.055 nan 8.310 nan 0.000 0.488 29 V N 1.332 121.151 119.914 -0.160 0.000 2.872 29 V HA 0.252 4.372 4.120 0.000 0.000 0.307 29 V C -0.690 175.286 176.094 -0.196 0.000 1.072 29 V CA 0.347 62.585 62.300 -0.104 0.000 1.148 29 V CB -0.438 31.337 31.823 -0.079 0.000 0.954 29 V HN 0.784 nan 8.190 nan 0.000 0.490 30 F N 1.674 121.671 119.950 0.079 0.000 2.536 30 F HA 0.281 4.808 4.527 0.000 0.000 0.322 30 F C 1.095 177.016 175.800 0.201 0.000 1.144 30 F CA -0.383 57.696 58.000 0.131 0.000 0.924 30 F CB 2.269 41.373 39.000 0.172 0.000 1.181 30 F HN 0.555 nan 8.300 nan 0.000 0.438 31 S N 0.747 116.628 115.700 0.301 0.000 2.489 31 S HA 0.074 4.544 4.470 0.000 0.000 0.228 31 S C 0.342 175.079 174.600 0.228 0.000 0.995 31 S CA 0.607 58.934 58.200 0.212 0.000 0.934 31 S CB -0.241 63.027 63.200 0.114 0.000 0.771 31 S HN 0.592 nan 8.310 nan 0.000 0.522 32 S N -0.444 115.379 115.700 0.206 0.000 2.552 32 S HA 0.715 5.185 4.470 0.000 0.000 0.272 32 S C -1.378 173.149 174.600 -0.121 0.000 1.150 32 S CA -0.997 57.221 58.200 0.029 0.000 0.849 32 S CB 1.429 64.624 63.200 -0.008 0.000 1.113 32 S HN 0.486 nan 8.310 nan 0.000 0.458 33 L N 0.675 121.673 121.223 -0.374 0.000 2.434 33 L HA 0.776 5.116 4.340 0.000 0.000 0.260 33 L C -1.825 174.763 176.870 -0.469 0.000 0.983 33 L CA -0.369 54.172 54.840 -0.499 0.000 0.820 33 L CB 2.222 43.883 42.059 -0.662 0.000 1.361 33 L HN 0.887 nan 8.230 nan 0.000 0.410 34 Q N 1.841 121.348 119.800 -0.487 0.000 2.423 34 Q HA 0.540 4.881 4.340 0.000 0.000 0.278 34 Q C -2.027 173.664 176.000 -0.514 0.000 1.097 34 Q CA -0.019 55.513 55.803 -0.451 0.000 0.809 34 Q CB 2.463 30.964 28.738 -0.395 0.000 1.391 34 Q HN 0.515 nan 8.270 nan 0.000 0.428 35 W N 1.316 122.346 121.300 -0.450 0.000 2.702 35 W HA 0.620 5.280 4.660 0.000 0.000 0.331 35 W C -1.058 175.241 176.519 -0.366 0.000 1.049 35 W CA -0.305 56.894 57.345 -0.243 0.000 1.230 35 W CB 1.216 30.597 29.460 -0.132 0.000 1.408 35 W HN 0.525 nan 8.180 nan 0.000 0.492 36 Y N 1.403 121.878 120.300 0.291 0.000 2.536 36 Y HA 0.586 5.136 4.550 0.000 0.000 0.347 36 Y C -0.067 175.960 175.900 0.212 0.000 1.000 36 Y CA -1.555 56.669 58.100 0.207 0.000 1.051 36 Y CB 2.220 40.782 38.460 0.171 0.000 1.259 36 Y HN 0.237 nan 8.280 nan 0.000 0.468 37 R N 2.428 123.065 120.500 0.227 0.000 2.476 37 R HA 0.353 4.693 4.340 0.000 0.000 0.305 37 R C -1.528 174.745 176.300 -0.045 0.000 0.965 37 R CA -0.582 55.484 56.100 -0.057 0.000 0.867 37 R CB 1.412 31.589 30.300 -0.206 0.000 1.176 37 R HN 0.842 nan 8.270 nan 0.000 0.447 38 Q N 3.190 122.935 119.800 -0.092 0.000 2.316 38 Q HA 0.219 4.559 4.340 0.000 0.000 0.264 38 Q C -0.945 175.006 176.000 -0.082 0.000 0.987 38 Q CA -0.787 54.981 55.803 -0.058 0.000 0.852 38 Q CB 1.664 30.378 28.738 -0.040 0.000 1.287 38 Q HN 0.515 nan 8.270 nan 0.000 0.448 39 E N 3.861 124.030 120.200 -0.051 0.000 2.283 39 E HA 0.380 4.730 4.350 0.000 0.000 0.271 39 E C -2.333 174.254 176.600 -0.020 0.000 1.031 39 E CA -2.261 54.118 56.400 -0.033 0.000 0.868 39 E CB 0.693 30.380 29.700 -0.021 0.000 1.094 39 E HN 0.477 nan 8.360 nan 0.000 0.401 40 P HA 0.117 nan 4.420 nan 0.000 0.271 40 P C 0.429 177.727 177.300 -0.004 0.000 1.216 40 P CA 0.151 63.249 63.100 -0.003 0.000 0.771 40 P CB 0.551 32.258 31.700 0.011 0.000 0.864 41 G N 1.553 110.348 108.800 -0.009 0.000 2.160 41 G HA2 -0.222 3.738 3.960 0.000 0.000 0.251 41 G HA3 -0.222 3.738 3.960 0.000 0.000 0.251 41 G C -0.198 174.695 174.900 -0.012 0.000 1.008 41 G CA -0.017 45.077 45.100 -0.009 0.000 0.724 41 G HN 0.625 nan 8.290 nan 0.000 0.514 42 E N -1.038 119.152 120.200 -0.016 0.000 2.393 42 E HA 0.560 4.910 4.350 0.000 0.000 0.273 42 E C 0.520 177.107 176.600 -0.021 0.000 0.918 42 E CA -0.638 55.754 56.400 -0.014 0.000 0.773 42 E CB 1.588 31.284 29.700 -0.008 0.000 1.275 42 E HN 0.424 nan 8.360 nan 0.000 0.451 43 G N 1.941 110.732 108.800 -0.015 0.000 2.442 43 G HA2 0.283 4.244 3.960 0.000 0.000 0.249 43 G HA3 0.283 4.244 3.960 0.000 0.000 0.249 43 G C -2.359 172.542 174.900 0.002 0.000 1.263 43 G CA -0.803 44.285 45.100 -0.019 0.000 0.846 43 G HN 0.179 nan 8.290 nan 0.000 0.555 44 P HA 0.107 nan 4.420 nan 0.000 0.264 44 P C -0.120 177.289 177.300 0.180 0.000 1.193 44 P CA -0.261 62.881 63.100 0.069 0.000 0.763 44 P CB 0.880 32.571 31.700 -0.016 0.000 0.810 45 V N 5.257 125.279 119.914 0.181 0.000 2.432 45 V HA 0.060 4.180 4.120 0.000 0.000 0.271 45 V C 0.576 176.799 176.094 0.214 0.000 1.046 45 V CA -0.556 61.844 62.300 0.166 0.000 0.945 45 V CB 0.862 32.735 31.823 0.084 0.000 0.992 45 V HN 0.400 nan 8.190 nan 0.000 0.471 46 L N 6.296 127.600 121.223 0.135 0.000 2.433 46 L HA 0.216 4.556 4.340 0.000 0.000 0.275 46 L C 0.743 177.507 176.870 -0.177 0.000 1.128 46 L CA 0.818 55.515 54.840 -0.238 0.000 0.875 46 L CB 0.159 42.093 42.059 -0.209 0.000 1.171 46 L HN 0.588 nan 8.230 nan 0.000 0.463 47 L N 4.787 125.879 121.223 -0.219 0.000 2.189 47 L HA 0.270 4.610 4.340 0.000 0.000 0.199 47 L C 0.346 177.037 176.870 -0.298 0.000 1.074 47 L CA 0.302 55.062 54.840 -0.133 0.000 0.783 47 L CB -0.074 42.000 42.059 0.025 0.000 0.955 47 L HN 0.479 nan 8.230 nan 0.000 0.460 48 V N -1.112 118.519 119.914 -0.472 0.000 3.120 48 V HA 0.392 4.512 4.120 0.000 0.000 0.303 48 V C -1.166 174.681 176.094 -0.410 0.000 1.238 48 V CA -0.408 61.588 62.300 -0.508 0.000 1.008 48 V CB 2.608 33.855 31.823 -0.959 0.000 1.064 48 V HN 0.072 nan 8.190 nan 0.000 0.434 49 T N 3.676 118.047 114.554 -0.306 0.000 2.829 49 T HA 0.717 5.067 4.350 0.000 0.000 0.280 49 T C -0.754 173.804 174.700 -0.237 0.000 0.999 49 T CA -0.353 61.586 62.100 -0.268 0.000 0.983 49 T CB 1.460 70.210 68.868 -0.197 0.000 0.968 49 T HN 0.938 nan 8.240 nan 0.000 0.446 50 V N 1.189 120.923 119.914 -0.301 0.000 2.769 50 V HA 0.808 4.928 4.120 0.000 0.000 0.312 50 V C -0.125 175.783 176.094 -0.311 0.000 1.061 50 V CA -0.702 61.427 62.300 -0.286 0.000 0.931 50 V CB 1.687 33.315 31.823 -0.325 0.000 1.010 50 V HN 0.652 nan 8.190 nan 0.000 0.433 51 V N 0.871 120.788 119.914 0.005 0.000 3.229 51 V HA 0.177 4.297 4.120 0.000 0.000 0.239 51 V C 0.826 177.157 176.094 0.396 0.000 1.390 51 V CA 1.062 63.474 62.300 0.186 0.000 1.231 51 V CB 0.954 32.830 31.823 0.089 0.000 1.025 51 V HN 0.973 nan 8.190 nan 0.000 0.461 52 T N 1.802 116.555 114.554 0.332 0.000 2.799 52 T HA 0.548 4.898 4.350 0.000 0.000 0.286 52 T C 0.464 175.298 174.700 0.223 0.000 0.973 52 T CA 0.055 62.283 62.100 0.214 0.000 1.035 52 T CB 1.363 70.304 68.868 0.121 0.000 0.932 52 T HN 0.407 nan 8.240 nan 0.000 0.469 53 G N 0.612 109.410 108.800 -0.003 0.000 2.313 53 G HA2 0.404 4.364 3.960 0.000 0.000 0.250 53 G HA3 0.404 4.364 3.960 0.000 0.000 0.250 53 G C 1.124 176.009 174.900 -0.024 0.000 1.281 53 G CA 0.091 45.085 45.100 -0.177 0.000 0.917 53 G HN 1.302 nan 8.290 nan 0.000 0.501 54 G N 1.624 110.436 108.800 0.021 0.000 2.213 54 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 54 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 54 G C 0.485 175.446 174.900 0.102 0.000 0.991 54 G CA 0.491 45.624 45.100 0.057 0.000 0.629 54 G HN 1.203 nan 8.290 nan 0.000 0.517 55 E N 0.471 120.762 120.200 0.152 0.000 2.383 55 E HA 0.537 4.887 4.350 0.000 0.000 0.264 55 E C -0.310 176.376 176.600 0.142 0.000 1.050 55 E CA -0.534 55.946 56.400 0.135 0.000 0.896 55 E CB 1.635 31.419 29.700 0.139 0.000 0.982 55 E HN 0.291 nan 8.360 nan 0.000 0.424 56 V N 3.023 122.998 119.914 0.101 0.000 2.495 56 V HA 0.416 4.537 4.120 0.000 0.000 0.298 56 V C -0.208 175.944 176.094 0.097 0.000 1.031 56 V CA -0.787 61.570 62.300 0.095 0.000 0.871 56 V CB 1.587 33.444 31.823 0.055 0.000 0.988 56 V HN 0.689 nan 8.190 nan 0.000 0.432 57 K N 3.164 123.652 120.400 0.146 0.000 2.435 57 K HA 0.698 5.018 4.320 0.000 0.000 0.251 57 K C -1.239 175.500 176.600 0.231 0.000 0.954 57 K CA -0.996 55.390 56.287 0.165 0.000 0.820 57 K CB 2.979 35.560 32.500 0.135 0.000 1.292 57 K HN 0.518 nan 8.250 nan 0.000 0.436 58 K N 2.371 122.868 120.400 0.162 0.000 2.378 58 K HA 0.482 4.802 4.320 0.000 0.000 0.252 58 K C -1.332 175.353 176.600 0.143 0.000 0.931 58 K CA -0.979 55.367 56.287 0.099 0.000 0.794 58 K CB 1.360 33.877 32.500 0.028 0.000 1.181 58 K HN 0.300 nan 8.250 nan 0.000 0.425 59 L N 0.310 121.612 121.223 0.133 0.000 2.464 59 L HA 0.528 4.868 4.340 0.000 0.000 0.266 59 L C 0.281 177.165 176.870 0.024 0.000 0.965 59 L CA -1.049 53.852 54.840 0.102 0.000 0.833 59 L CB 0.806 42.961 42.059 0.160 0.000 1.296 59 L HN 0.655 nan 8.230 nan 0.000 0.405 60 K N 1.492 121.900 120.400 0.013 0.000 1.749 60 K HA -0.323 3.997 4.320 0.000 0.000 0.124 60 K C 1.036 177.607 176.600 -0.049 0.000 0.981 60 K CA 2.948 59.228 56.287 -0.012 0.000 0.341 60 K CB -0.696 31.802 32.500 -0.004 0.000 0.657 60 K HN 0.754 nan 8.250 nan 0.000 0.879 61 R N 0.736 121.191 120.500 -0.076 0.000 2.317 61 R HA 0.127 4.467 4.340 0.000 0.000 0.208 61 R C -0.382 175.783 176.300 -0.225 0.000 0.914 61 R CA -0.111 55.910 56.100 -0.131 0.000 1.060 61 R CB 0.081 30.305 30.300 -0.127 0.000 1.015 61 R HN 0.060 nan 8.270 nan 0.000 0.498 62 L N 0.664 121.733 121.223 -0.256 0.000 2.334 62 L HA 0.311 4.652 4.340 0.000 0.000 0.277 62 L C 0.224 176.743 176.870 -0.585 0.000 1.075 62 L CA 0.163 54.695 54.840 -0.513 0.000 0.804 62 L CB 1.507 43.215 42.059 -0.585 0.000 1.174 62 L HN -0.128 nan 8.230 nan 0.000 0.438 63 T N 3.338 117.473 114.554 -0.698 0.000 2.879 63 T HA 0.655 5.005 4.350 0.000 0.000 0.290 63 T C -0.595 173.697 174.700 -0.680 0.000 0.993 63 T CA -0.270 61.537 62.100 -0.488 0.000 0.975 63 T CB 0.691 69.468 68.868 -0.152 0.000 0.981 63 T HN 0.092 nan 8.240 nan 0.000 0.439 64 F N 1.524 121.378 119.950 -0.161 0.000 2.492 64 F HA 0.626 5.153 4.527 0.000 0.000 0.327 64 F C 0.588 176.351 175.800 -0.061 0.000 1.079 64 F CA -1.004 56.877 58.000 -0.198 0.000 0.967 64 F CB 1.536 40.417 39.000 -0.199 0.000 1.169 64 F HN 0.185 nan 8.300 nan 0.000 0.472 65 Q N 2.074 121.978 119.800 0.172 0.000 2.323 65 Q HA 0.320 4.660 4.340 0.000 0.000 0.271 65 Q C -1.753 174.438 176.000 0.318 0.000 1.048 65 Q CA -0.793 55.123 55.803 0.189 0.000 0.792 65 Q CB 2.994 31.796 28.738 0.107 0.000 1.280 65 Q HN 0.559 nan 8.270 nan 0.000 0.441 66 F N 1.682 121.705 119.950 0.122 0.000 2.411 66 F HA 0.434 4.961 4.527 0.000 0.000 0.355 66 F C 0.761 176.617 175.800 0.094 0.000 1.117 66 F CA -0.796 57.274 58.000 0.117 0.000 1.139 66 F CB 0.839 39.893 39.000 0.090 0.000 1.120 66 F HN 0.605 nan 8.300 nan 0.000 0.493 67 G N 4.678 113.591 108.800 0.188 0.000 2.474 67 G HA2 -0.078 3.882 3.960 0.000 0.000 0.233 67 G HA3 -0.078 3.882 3.960 0.000 0.000 0.233 67 G C 0.839 175.642 174.900 -0.162 0.000 1.278 67 G CA -0.382 44.722 45.100 0.007 0.000 0.861 67 G HN 0.694 nan 8.290 nan 0.000 0.567 68 D N 1.786 122.135 120.400 -0.085 0.000 2.133 68 D HA -0.173 4.467 4.640 0.000 0.000 0.195 68 D C 2.507 178.716 176.300 -0.152 0.000 0.997 68 D CA 1.869 55.809 54.000 -0.100 0.000 0.840 68 D CB -0.078 40.694 40.800 -0.046 0.000 0.947 68 D HN 0.458 nan 8.370 nan 0.000 0.452 69 A N -0.340 122.398 122.820 -0.136 0.000 2.251 69 A HA 0.089 4.409 4.320 0.000 0.000 0.209 69 A C 0.791 178.264 177.584 -0.184 0.000 1.187 69 A CA 0.096 52.060 52.037 -0.123 0.000 0.823 69 A CB -0.163 18.797 19.000 -0.067 0.000 0.846 69 A HN 0.208 nan 8.150 nan 0.000 0.486 70 R N -1.792 118.490 120.500 -0.363 0.000 3.656 70 R HA -0.172 4.169 4.340 0.000 0.000 0.297 70 R C 0.272 176.476 176.300 -0.159 0.000 1.166 70 R CA 1.345 57.059 56.100 -0.643 0.000 0.799 70 R CB -1.852 28.123 30.300 -0.541 0.000 1.285 70 R HN 0.585 nan 8.270 nan 0.000 0.477 71 K N 0.251 120.630 120.400 -0.035 0.000 2.373 71 K HA 0.062 4.383 4.320 0.000 0.000 0.200 71 K C -0.092 176.626 176.600 0.198 0.000 1.054 71 K CA 0.836 57.198 56.287 0.125 0.000 1.065 71 K CB 0.559 33.094 32.500 0.057 0.000 0.886 71 K HN 0.431 nan 8.250 nan 0.000 0.546 72 D N -1.677 118.842 120.400 0.198 0.000 2.596 72 D HA 0.314 4.954 4.640 0.000 0.000 0.262 72 D C -1.083 175.451 176.300 0.391 0.000 1.210 72 D CA -0.821 53.338 54.000 0.265 0.000 0.873 72 D CB 1.709 42.639 40.800 0.216 0.000 1.408 72 D HN -0.166 nan 8.370 nan 0.000 0.441 73 S N -0.769 115.164 115.700 0.389 0.000 2.546 73 S HA 0.727 5.197 4.470 0.000 0.000 0.274 73 S C -1.500 173.383 174.600 0.472 0.000 1.121 73 S CA -0.610 57.876 58.200 0.476 0.000 0.887 73 S CB 1.146 64.655 63.200 0.515 0.000 1.094 73 S HN 0.847 nan 8.310 nan 0.000 0.474 74 S N 3.082 118.970 115.700 0.313 0.000 2.532 74 S HA 0.804 5.274 4.470 0.000 0.000 0.301 74 S C -1.173 173.273 174.600 -0.256 0.000 1.083 74 S CA -0.830 57.403 58.200 0.054 0.000 1.025 74 S CB 1.496 64.660 63.200 -0.060 0.000 1.056 74 S HN 0.834 nan 8.310 nan 0.000 0.494 75 L N 2.625 123.478 121.223 -0.616 0.000 2.325 75 L HA 0.521 4.861 4.340 0.000 0.000 0.281 75 L C -0.808 175.702 176.870 -0.600 0.000 1.004 75 L CA -0.409 53.888 54.840 -0.905 0.000 0.823 75 L CB 0.931 42.113 42.059 -1.462 0.000 1.236 75 L HN 1.042 nan 8.230 nan 0.000 0.415 76 H N 6.029 124.715 119.070 -0.641 0.000 2.459 76 H HA 0.539 5.095 4.556 0.000 0.000 0.332 76 H C -1.213 173.838 175.328 -0.462 0.000 1.094 76 H CA -0.764 55.004 56.048 -0.467 0.000 1.224 76 H CB 1.586 31.141 29.762 -0.344 0.000 1.449 76 H HN 0.668 nan 8.280 nan 0.000 0.484 77 I N 4.118 124.204 120.570 -0.807 0.000 2.433 77 I HA 0.162 4.332 4.170 0.000 0.000 0.292 77 I C -0.244 175.434 176.117 -0.733 0.000 1.001 77 I CA -0.680 60.230 61.300 -0.649 0.000 1.119 77 I CB 2.136 39.876 38.000 -0.433 0.000 1.289 77 I HN 0.490 nan 8.210 nan 0.000 0.438 78 T N 4.315 118.571 114.554 -0.498 0.000 2.786 78 T HA 0.491 4.841 4.350 0.000 0.000 0.283 78 T C 0.390 174.978 174.700 -0.186 0.000 0.992 78 T CA -0.240 61.669 62.100 -0.318 0.000 0.954 78 T CB 1.491 70.254 68.868 -0.176 0.000 0.934 78 T HN 0.858 nan 8.240 nan 0.000 0.440 79 A N 2.147 124.885 122.820 -0.136 0.000 2.610 79 A HA 0.061 4.381 4.320 0.000 0.000 0.299 79 A C 0.833 178.360 177.584 -0.095 0.000 1.487 79 A CA 0.254 52.235 52.037 -0.093 0.000 0.743 79 A CB -2.014 16.946 19.000 -0.067 0.000 1.070 79 A HN 1.590 nan 8.150 nan 0.000 0.439 80 A N 0.157 122.910 122.820 -0.112 0.000 2.555 80 A HA 0.426 4.746 4.320 0.000 0.000 0.233 80 A C 0.644 178.192 177.584 -0.059 0.000 1.060 80 A CA 0.993 52.973 52.037 -0.095 0.000 0.759 80 A CB 0.140 19.080 19.000 -0.100 0.000 0.995 80 A HN 0.885 nan 8.150 nan 0.000 0.506 81 Q N 1.382 121.157 119.800 -0.042 0.000 2.399 81 Q HA 0.308 4.648 4.340 0.000 0.000 0.276 81 Q C -1.988 174.004 176.000 -0.013 0.000 1.098 81 Q CA -2.000 53.786 55.803 -0.028 0.000 0.827 81 Q CB 1.544 30.267 28.738 -0.025 0.000 1.386 81 Q HN 0.415 nan 8.270 nan 0.000 0.443 82 P HA -0.212 nan 4.420 nan 0.000 0.217 82 P C 1.038 178.342 177.300 0.007 0.000 1.151 82 P CA 1.740 64.837 63.100 -0.006 0.000 0.849 82 P CB 0.016 31.705 31.700 -0.019 0.000 0.787 83 G N -0.947 107.857 108.800 0.005 0.000 2.625 83 G HA2 -0.184 3.776 3.960 0.000 0.000 0.214 83 G HA3 -0.184 3.776 3.960 0.000 0.000 0.214 83 G C 0.994 175.915 174.900 0.034 0.000 1.132 83 G CA 0.417 45.526 45.100 0.015 0.000 0.782 83 G HN 0.221 nan 8.290 nan 0.000 0.538 84 D N 0.380 120.807 120.400 0.045 0.000 2.349 84 D HA 0.012 4.652 4.640 0.000 0.000 0.215 84 D C 0.968 177.363 176.300 0.159 0.000 1.016 84 D CA 0.318 54.379 54.000 0.102 0.000 0.870 84 D CB 0.027 40.864 40.800 0.061 0.000 0.917 84 D HN 0.091 nan 8.370 nan 0.000 0.524 85 T N 0.865 115.476 114.554 0.095 0.000 2.905 85 T HA 0.397 4.747 4.350 0.000 0.000 0.299 85 T C 0.677 175.406 174.700 0.048 0.000 1.024 85 T CA 0.339 62.494 62.100 0.091 0.000 1.151 85 T CB 1.088 69.989 68.868 0.055 0.000 0.987 85 T HN 0.250 nan 8.240 nan 0.000 0.535 86 G N 1.410 110.228 108.800 0.030 0.000 2.328 86 G HA2 0.379 4.339 3.960 0.000 0.000 0.299 86 G HA3 0.379 4.339 3.960 0.000 0.000 0.299 86 G C -1.988 172.828 174.900 -0.141 0.000 1.435 86 G CA -1.129 43.895 45.100 -0.127 0.000 0.865 86 G HN 0.740 nan 8.290 nan 0.000 0.601 87 L N 0.277 121.397 121.223 -0.171 0.000 2.305 87 L HA 0.791 5.131 4.340 0.000 0.000 0.281 87 L C -1.158 175.591 176.870 -0.202 0.000 1.085 87 L CA -0.884 53.910 54.840 -0.077 0.000 0.813 87 L CB 0.464 42.506 42.059 -0.029 0.000 1.157 87 L HN 0.484 nan 8.230 nan 0.000 0.436 88 Y N 5.655 126.047 120.300 0.154 0.000 2.328 88 Y HA 0.576 5.126 4.550 0.000 0.000 0.333 88 Y C -0.525 175.568 175.900 0.322 0.000 0.958 88 Y CA -0.476 57.786 58.100 0.271 0.000 1.167 88 Y CB 1.417 40.046 38.460 0.281 0.000 1.151 88 Y HN 0.437 nan 8.280 nan 0.000 0.470 89 L N 4.409 125.906 121.223 0.455 0.000 2.329 89 L HA 0.636 4.976 4.340 0.000 0.000 0.279 89 L C -0.229 176.672 176.870 0.051 0.000 1.014 89 L CA -0.787 54.226 54.840 0.288 0.000 0.814 89 L CB 1.220 43.483 42.059 0.340 0.000 1.257 89 L HN 0.761 nan 8.230 nan 0.000 0.424 90 c N 1.361 119.726 118.600 -0.392 0.000 2.349 90 c HA 1.025 5.595 4.570 0.000 0.000 0.361 90 c C 0.040 173.760 174.090 -0.617 0.000 1.189 90 c CA -0.623 55.178 56.329 -0.881 0.000 2.155 90 c CB 0.988 42.629 42.510 -1.450 0.000 2.336 90 c HN 0.993 nan 8.230 nan 0.000 0.540 91 A N 0.691 123.065 122.820 -0.743 0.000 2.577 91 A HA 0.908 5.228 4.320 0.000 0.000 0.297 91 A C -0.504 176.658 177.584 -0.705 0.000 1.060 91 A CA 0.303 51.830 52.037 -0.851 0.000 0.697 91 A CB 0.963 19.215 19.000 -1.246 0.000 1.281 91 A HN 2.284 nan 8.150 nan 0.000 0.402 92 G N -0.103 108.285 108.800 -0.687 0.000 2.619 92 G HA2 0.759 4.719 3.960 0.000 0.000 0.296 92 G HA3 0.759 4.719 3.960 0.000 0.000 0.296 92 G C 0.037 174.853 174.900 -0.139 0.000 1.334 92 G CA 0.046 44.794 45.100 -0.586 0.000 0.934 92 G HN 2.053 nan 8.290 nan 0.000 0.476 93 A N -0.114 122.737 122.820 0.053 0.000 2.572 93 A HA 0.475 4.795 4.320 0.000 0.000 0.256 93 A C 1.091 178.823 177.584 0.247 0.000 1.041 93 A CA 0.886 53.008 52.037 0.141 0.000 0.790 93 A CB -0.390 18.691 19.000 0.136 0.000 0.947 93 A HN 1.552 nan 8.150 nan 0.000 0.518 94 G N 1.283 110.171 108.800 0.147 0.000 2.400 94 G HA2 0.426 4.387 3.960 0.000 0.000 0.301 94 G HA3 0.426 4.387 3.960 0.000 0.000 0.301 94 G C 0.965 175.906 174.900 0.068 0.000 1.154 94 G CA 0.226 45.403 45.100 0.129 0.000 0.852 94 G HN 1.330 nan 8.290 nan 0.000 0.511 95 S N 0.572 116.294 115.700 0.037 0.000 2.561 95 S HA -0.035 4.436 4.470 0.000 0.000 0.225 95 S C 1.085 175.696 174.600 0.017 0.000 0.977 95 S CA 0.491 58.700 58.200 0.014 0.000 0.926 95 S CB 0.189 63.381 63.200 -0.014 0.000 0.769 95 S HN 0.467 nan 8.310 nan 0.000 0.533 96 Q N 0.781 120.597 119.800 0.027 0.000 2.189 96 Q HA 0.348 4.689 4.340 0.000 0.000 0.221 96 Q C 0.937 176.953 176.000 0.027 0.000 0.848 96 Q CA 0.371 56.189 55.803 0.024 0.000 1.007 96 Q CB 0.248 29.000 28.738 0.024 0.000 1.116 96 Q HN 0.703 nan 8.270 nan 0.000 0.481 97 G N 2.128 110.946 108.800 0.031 0.000 2.171 97 G HA2 -0.262 3.698 3.960 0.000 0.000 0.238 97 G HA3 -0.262 3.698 3.960 0.000 0.000 0.238 97 G C -0.043 174.879 174.900 0.037 0.000 1.039 97 G CA 0.499 45.617 45.100 0.031 0.000 0.759 97 G HN 0.565 nan 8.290 nan 0.000 0.501 98 N N -1.474 117.254 118.700 0.046 0.000 3.038 98 N HA 0.780 5.521 4.740 0.000 0.000 0.307 98 N C -0.446 175.096 175.510 0.054 0.000 1.441 98 N CA -1.397 51.687 53.050 0.057 0.000 0.772 98 N CB 1.453 39.979 38.487 0.065 0.000 1.651 98 N HN 0.093 nan 8.380 nan 0.000 0.593 99 L N 0.964 122.223 121.223 0.060 0.000 2.309 99 L HA 0.451 4.791 4.340 0.000 0.000 0.282 99 L C -0.370 176.503 176.870 0.005 0.000 1.036 99 L CA -1.105 53.715 54.840 -0.034 0.000 0.806 99 L CB 1.468 43.423 42.059 -0.174 0.000 1.220 99 L HN 0.487 nan 8.230 nan 0.000 0.429 100 I N 2.907 123.433 120.570 -0.074 0.000 2.325 100 I HA 0.252 4.422 4.170 0.000 0.000 0.291 100 I C -0.275 175.729 176.117 -0.189 0.000 1.019 100 I CA 0.006 61.299 61.300 -0.012 0.000 1.302 100 I CB 0.689 38.740 38.000 0.086 0.000 1.401 100 I HN 0.324 nan 8.210 nan 0.000 0.485 101 F N 3.239 123.136 119.950 -0.088 0.000 2.421 101 F HA 0.558 5.085 4.527 0.000 0.000 0.337 101 F C 1.228 176.967 175.800 -0.102 0.000 1.105 101 F CA -0.298 57.629 58.000 -0.120 0.000 1.049 101 F CB 1.655 40.586 39.000 -0.115 0.000 1.139 101 F HN 0.506 nan 8.300 nan 0.000 0.479 102 G N 2.280 111.095 108.800 0.024 0.000 2.636 102 G HA2 0.127 4.087 3.960 0.000 0.000 0.246 102 G HA3 0.127 4.087 3.960 0.000 0.000 0.246 102 G C 0.619 175.564 174.900 0.074 0.000 1.216 102 G CA -0.556 44.555 45.100 0.018 0.000 0.854 102 G HN 0.518 nan 8.290 nan 0.000 0.572 103 K N 0.163 120.589 120.400 0.043 0.000 2.459 103 K HA 0.201 4.521 4.320 0.000 0.000 0.193 103 K C 1.268 177.875 176.600 0.012 0.000 1.030 103 K CA 0.739 57.041 56.287 0.024 0.000 1.026 103 K CB -0.318 32.187 32.500 0.008 0.000 0.809 103 K HN 1.196 nan 8.250 nan 0.000 0.504 104 G N 0.106 108.930 108.800 0.040 0.000 2.619 104 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 104 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 104 G C -0.980 173.943 174.900 0.038 0.000 1.256 104 G CA -0.835 44.302 45.100 0.062 0.000 0.826 104 G HN -0.029 nan 8.290 nan 0.000 0.619 105 T N 1.203 115.825 114.554 0.113 0.000 2.840 105 T HA 0.511 4.861 4.350 0.000 0.000 0.287 105 T C 0.093 174.855 174.700 0.102 0.000 0.991 105 T CA -0.574 61.574 62.100 0.081 0.000 0.964 105 T CB 1.539 70.506 68.868 0.166 0.000 0.954 105 T HN 0.665 nan 8.240 nan 0.000 0.438 106 K N 3.936 124.320 120.400 -0.026 0.000 2.263 106 K HA 0.432 4.752 4.320 0.000 0.000 0.282 106 K C -0.818 175.887 176.600 0.175 0.000 1.089 106 K CA -0.692 55.643 56.287 0.080 0.000 0.907 106 K CB 0.362 32.909 32.500 0.079 0.000 1.148 106 K HN 0.353 nan 8.250 nan 0.000 0.470 107 L N 3.114 124.462 121.223 0.209 0.000 2.295 107 L HA 0.375 4.715 4.340 0.000 0.000 0.285 107 L C -1.060 175.904 176.870 0.155 0.000 1.035 107 L CA 0.246 55.201 54.840 0.192 0.000 0.806 107 L CB 1.880 44.084 42.059 0.242 0.000 1.214 107 L HN 0.453 nan 8.230 nan 0.000 0.426 108 S N 3.841 119.615 115.700 0.123 0.000 2.552 108 S HA 0.667 5.137 4.470 0.000 0.000 0.314 108 S C -0.881 173.756 174.600 0.062 0.000 1.099 108 S CA -0.581 57.673 58.200 0.090 0.000 1.070 108 S CB 1.580 64.832 63.200 0.087 0.000 0.998 108 S HN 0.416 nan 8.310 nan 0.000 0.474 109 V N 4.586 124.527 119.914 0.045 0.000 2.370 109 V HA 0.434 4.554 4.120 0.000 0.000 0.283 109 V C -0.135 175.964 176.094 0.008 0.000 1.023 109 V CA -0.754 61.558 62.300 0.019 0.000 0.857 109 V CB 1.185 33.014 31.823 0.010 0.000 0.985 109 V HN 0.719 nan 8.190 nan 0.000 0.443 110 K N 6.211 126.610 120.400 -0.001 0.000 2.164 110 K HA 0.543 4.863 4.320 0.000 0.000 0.258 110 K C -2.705 173.875 176.600 -0.033 0.000 0.951 110 K CA -1.868 54.410 56.287 -0.014 0.000 0.844 110 K CB 2.064 34.562 32.500 -0.004 0.000 1.099 110 K HN 0.370 nan 8.250 nan 0.000 0.435 111 P HA -0.017 nan 4.420 nan 0.000 0.272 111 P C -1.044 176.211 177.300 -0.075 0.000 1.230 111 P CA -0.307 62.748 63.100 -0.076 0.000 0.788 111 P CB 0.476 32.108 31.700 -0.114 0.000 0.949 112 N N 2.258 120.913 118.700 -0.074 0.000 2.462 112 N HA 0.192 4.932 4.740 0.000 0.000 0.242 112 N C -0.013 175.439 175.510 -0.097 0.000 1.010 112 N CA -0.440 52.569 53.050 -0.069 0.000 0.939 112 N CB 0.530 38.987 38.487 -0.048 0.000 1.127 112 N HN 0.299 nan 8.380 nan 0.000 0.509 113 I N 2.758 123.261 120.570 -0.112 0.000 2.483 113 I HA -0.044 4.126 4.170 0.000 0.000 0.291 113 I C 1.922 177.980 176.117 -0.097 0.000 1.112 113 I CA 0.150 61.361 61.300 -0.148 0.000 1.350 113 I CB 0.250 38.150 38.000 -0.168 0.000 1.419 113 I HN 0.349 nan 8.210 nan 0.000 0.523 114 Q N 5.241 124.982 119.800 -0.098 0.000 1.943 114 Q HA -0.176 4.164 4.340 0.000 0.000 0.213 114 Q C 0.263 176.251 176.000 -0.021 0.000 1.017 114 Q CA 1.677 57.452 55.803 -0.047 0.000 0.874 114 Q CB 0.041 28.761 28.738 -0.031 0.000 0.960 114 Q HN 0.650 nan 8.270 nan 0.000 0.417 115 N N 1.333 120.029 118.700 -0.007 0.000 2.918 115 N HA 0.264 5.005 4.740 0.000 0.000 0.270 115 N C -2.504 173.024 175.510 0.030 0.000 1.536 115 N CA -0.850 52.215 53.050 0.026 0.000 0.877 115 N CB 1.166 39.688 38.487 0.059 0.000 1.190 115 N HN 0.165 nan 8.380 nan 0.000 0.492 116 P HA 0.087 nan 4.420 nan 0.000 0.266 116 P C -0.366 176.965 177.300 0.051 0.000 1.195 116 P CA 0.328 63.436 63.100 0.012 0.000 0.768 116 P CB 1.037 32.747 31.700 0.016 0.000 0.838 117 D N 2.395 122.840 120.400 0.074 0.000 2.849 117 D HA 0.203 4.844 4.640 0.000 0.000 0.314 117 D C -2.437 173.943 176.300 0.134 0.000 1.210 117 D CA -1.958 52.100 54.000 0.097 0.000 0.756 117 D CB 0.226 41.090 40.800 0.105 0.000 1.222 117 D HN 0.156 nan 8.370 nan 0.000 0.521 118 P HA 0.333 nan 4.420 nan 0.000 0.264 118 P C -0.810 176.580 177.300 0.151 0.000 1.183 118 P CA -0.054 63.184 63.100 0.230 0.000 0.763 118 P CB 1.208 33.074 31.700 0.277 0.000 0.807 119 A N 2.716 125.599 122.820 0.105 0.000 2.594 119 A HA 0.535 4.855 4.320 0.000 0.000 0.296 119 A C -1.434 175.903 177.584 -0.412 0.000 1.061 119 A CA -0.552 51.335 52.037 -0.251 0.000 0.689 119 A CB 1.358 20.217 19.000 -0.235 0.000 1.280 119 A HN 0.238 nan 8.150 nan 0.000 0.406 120 V N 2.278 121.698 119.914 -0.824 0.000 2.407 120 V HA 0.523 4.643 4.120 0.000 0.000 0.291 120 V C -1.390 174.376 176.094 -0.546 0.000 1.018 120 V CA -0.354 61.611 62.300 -0.558 0.000 0.842 120 V CB 0.783 32.280 31.823 -0.543 0.000 0.996 120 V HN 0.729 nan 8.190 nan 0.000 0.426 121 Y N 2.308 122.616 120.300 0.012 0.000 2.377 121 Y HA 0.521 5.072 4.550 0.000 0.000 0.339 121 Y C 0.321 176.270 175.900 0.083 0.000 1.011 121 Y CA -0.669 57.449 58.100 0.029 0.000 1.093 121 Y CB 1.664 40.158 38.460 0.057 0.000 1.201 121 Y HN 0.551 nan 8.280 nan 0.000 0.455 122 Q N 2.641 122.575 119.800 0.223 0.000 2.274 122 Q HA 0.509 4.849 4.340 0.000 0.000 0.256 122 Q C -1.754 174.345 176.000 0.165 0.000 0.927 122 Q CA -0.745 55.165 55.803 0.178 0.000 0.939 122 Q CB 0.806 29.614 28.738 0.117 0.000 1.201 122 Q HN 0.640 nan 8.270 nan 0.000 0.426 123 L N 4.577 125.897 121.223 0.160 0.000 2.317 123 L HA 0.481 4.822 4.340 0.000 0.000 0.281 123 L C -0.217 176.711 176.870 0.096 0.000 1.024 123 L CA -0.558 54.350 54.840 0.114 0.000 0.810 123 L CB 1.240 43.364 42.059 0.109 0.000 1.240 123 L HN 0.602 nan 8.230 nan 0.000 0.427 124 R N 0.845 121.385 120.500 0.067 0.000 2.486 124 R HA 0.421 4.761 4.340 0.000 0.000 0.286 124 R C -0.566 175.755 176.300 0.035 0.000 0.999 124 R CA -0.752 55.381 56.100 0.055 0.000 0.993 124 R CB 0.631 30.958 30.300 0.045 0.000 1.084 124 R HN 0.515 nan 8.270 nan 0.000 0.487 125 D N 0.421 120.838 120.400 0.029 0.000 2.378 125 D HA -0.010 4.630 4.640 0.000 0.000 0.238 125 D C 0.532 176.836 176.300 0.006 0.000 1.180 125 D CA 0.228 54.233 54.000 0.009 0.000 0.895 125 D CB 0.996 41.799 40.800 0.005 0.000 1.192 125 D HN 0.571 nan 8.370 nan 0.000 0.438 126 S N 2.026 117.724 115.700 -0.003 0.000 2.425 126 S HA -0.114 4.356 4.470 0.000 0.000 0.225 126 S C 1.457 176.055 174.600 -0.003 0.000 1.024 126 S CA 0.743 58.941 58.200 -0.004 0.000 0.951 126 S CB -0.112 63.083 63.200 -0.009 0.000 0.796 126 S HN 0.666 nan 8.310 nan 0.000 0.498 127 K N 0.669 121.066 120.400 -0.006 0.000 2.348 127 K HA 0.321 4.641 4.320 0.000 0.000 0.194 127 K C 1.207 177.807 176.600 0.000 0.000 1.052 127 K CA 0.498 56.783 56.287 -0.004 0.000 1.004 127 K CB 0.103 32.598 32.500 -0.009 0.000 0.873 127 K HN 0.136 nan 8.250 nan 0.000 0.523 128 S N 2.227 117.928 115.700 0.002 0.000 2.449 128 S HA 0.082 4.552 4.470 0.000 0.000 0.237 128 S C -0.443 174.167 174.600 0.017 0.000 1.214 128 S CA -0.663 57.543 58.200 0.009 0.000 1.226 128 S CB -0.397 62.809 63.200 0.009 0.000 0.904 128 S HN 0.378 nan 8.310 nan 0.000 0.490 129 S N 1.470 117.179 115.700 0.016 0.000 3.478 129 S HA -0.062 4.408 4.470 0.000 0.000 0.403 129 S C 0.357 174.975 174.600 0.030 0.000 0.835 129 S CA 0.863 59.076 58.200 0.021 0.000 2.026 129 S CB -0.554 62.657 63.200 0.017 0.000 1.111 129 S HN 0.753 nan 8.310 nan 0.000 0.648 130 D N 0.116 120.540 120.400 0.039 0.000 4.339 130 D HA -0.136 4.504 4.640 0.000 0.000 0.115 130 D C -0.169 176.174 176.300 0.071 0.000 0.409 130 D CA 0.238 54.270 54.000 0.054 0.000 0.597 130 D CB -1.006 39.824 40.800 0.050 0.000 1.630 130 D HN 0.602 nan 8.370 nan 0.000 0.168 131 K N 1.496 121.932 120.400 0.061 0.000 2.404 131 K HA 0.114 4.434 4.320 0.000 0.000 0.271 131 K C -0.644 176.007 176.600 0.085 0.000 1.130 131 K CA 1.163 57.492 56.287 0.070 0.000 1.181 131 K CB -0.118 32.407 32.500 0.041 0.000 0.840 131 K HN 0.284 nan 8.250 nan 0.000 0.483 132 S N 1.435 117.219 115.700 0.141 0.000 2.568 132 S HA 0.608 5.078 4.470 0.000 0.000 0.293 132 S C -0.357 174.410 174.600 0.279 0.000 1.089 132 S CA -1.073 57.238 58.200 0.184 0.000 0.945 132 S CB 1.899 65.213 63.200 0.191 0.000 1.077 132 S HN 0.342 nan 8.310 nan 0.000 0.485 133 V N -1.568 118.505 119.914 0.264 0.000 2.815 133 V HA 0.819 4.939 4.120 0.000 0.000 0.314 133 V C -0.488 175.833 176.094 0.379 0.000 1.064 133 V CA -0.863 61.657 62.300 0.366 0.000 0.952 133 V CB 0.806 32.789 31.823 0.267 0.000 1.020 133 V HN 1.105 nan 8.190 nan 0.000 0.439 134 c N 4.818 123.704 118.600 0.477 0.000 2.303 134 c HA 0.702 5.272 4.570 0.000 0.000 0.326 134 c C -0.170 174.246 174.090 0.543 0.000 1.285 134 c CA -0.427 56.172 56.329 0.450 0.000 1.675 134 c CB 0.326 43.091 42.510 0.425 0.000 2.289 134 c HN 0.891 nan 8.230 nan 0.000 0.512 135 L N 4.994 126.484 121.223 0.445 0.000 2.277 135 L HA 0.521 4.862 4.340 0.000 0.000 0.284 135 L C -0.685 176.401 176.870 0.360 0.000 1.028 135 L CA -0.202 54.888 54.840 0.417 0.000 0.835 135 L CB -0.018 42.248 42.059 0.344 0.000 1.215 135 L HN 0.610 nan 8.230 nan 0.000 0.425 136 F N 4.809 124.776 119.950 0.029 0.000 2.421 136 F HA 0.603 5.130 4.527 0.000 0.000 0.358 136 F C 0.046 175.906 175.800 0.101 0.000 1.115 136 F CA -0.158 57.667 58.000 -0.290 0.000 1.160 136 F CB 0.599 38.919 39.000 -1.132 0.000 1.123 136 F HN 0.576 nan 8.300 nan 0.000 0.508 137 T N 4.031 118.714 114.554 0.214 0.000 2.883 137 T HA 0.418 4.769 4.350 0.000 0.000 0.301 137 T C -0.781 173.910 174.700 -0.015 0.000 1.158 137 T CA -0.305 61.817 62.100 0.037 0.000 1.007 137 T CB 1.076 70.033 68.868 0.148 0.000 1.186 137 T HN 0.549 nan 8.240 nan 0.000 0.499 138 D N 0.053 120.302 120.400 -0.252 0.000 3.099 138 D HA -0.125 4.515 4.640 0.000 0.000 0.213 138 D C -0.212 175.988 176.300 -0.167 0.000 1.121 138 D CA 1.358 55.269 54.000 -0.149 0.000 0.951 138 D CB -2.079 38.779 40.800 0.096 0.000 1.102 138 D HN 0.503 nan 8.370 nan 0.000 0.423 139 F N 0.723 120.540 119.950 -0.222 0.000 2.371 139 F HA 0.500 5.028 4.527 0.000 0.000 0.329 139 F C 1.064 176.771 175.800 -0.156 0.000 1.107 139 F CA -1.436 56.449 58.000 -0.191 0.000 1.137 139 F CB 0.462 39.257 39.000 -0.341 0.000 1.214 139 F HN -0.160 nan 8.300 nan 0.000 0.536 140 D N 0.235 120.712 120.400 0.128 0.000 2.370 140 D HA 0.001 4.641 4.640 0.000 0.000 0.235 140 D C 0.477 176.853 176.300 0.128 0.000 1.228 140 D CA -0.156 53.883 54.000 0.065 0.000 0.884 140 D CB 0.665 41.502 40.800 0.063 0.000 1.201 140 D HN 0.538 nan 8.370 nan 0.000 0.456 141 S N -0.053 115.671 115.700 0.041 0.000 2.650 141 S HA -0.030 4.441 4.470 0.000 0.000 0.219 141 S C 1.063 175.705 174.600 0.071 0.000 0.960 141 S CA 0.003 58.230 58.200 0.046 0.000 0.925 141 S CB -0.144 63.049 63.200 -0.011 0.000 0.775 141 S HN 0.422 nan 8.310 nan 0.000 0.525 142 Q N 0.658 120.505 119.800 0.078 0.000 2.384 142 Q HA 0.192 4.533 4.340 0.000 0.000 0.207 142 Q C 0.235 176.275 176.000 0.067 0.000 0.904 142 Q CA 0.375 56.216 55.803 0.062 0.000 0.933 142 Q CB 0.260 29.025 28.738 0.045 0.000 1.077 142 Q HN 0.194 nan 8.270 nan 0.000 0.522 143 T N 1.806 116.416 114.554 0.094 0.000 2.769 143 T HA 0.110 4.460 4.350 0.000 0.000 0.293 143 T C -0.047 174.658 174.700 0.008 0.000 0.931 143 T CA -0.092 62.022 62.100 0.024 0.000 1.139 143 T CB 0.068 68.883 68.868 -0.088 0.000 0.881 143 T HN 0.127 nan 8.240 nan 0.000 0.532 144 N N 2.265 120.970 118.700 0.007 0.000 2.509 144 N HA 0.335 5.075 4.740 0.000 0.000 0.287 144 N C -0.625 174.899 175.510 0.022 0.000 1.121 144 N CA -0.368 52.696 53.050 0.024 0.000 0.977 144 N CB 1.736 40.241 38.487 0.030 0.000 1.167 144 N HN 0.244 nan 8.380 nan 0.000 0.476 145 V N 1.882 121.835 119.914 0.065 0.000 2.370 145 V HA 0.218 4.338 4.120 0.000 0.000 0.279 145 V C 0.397 176.563 176.094 0.120 0.000 1.029 145 V CA -0.604 61.778 62.300 0.136 0.000 0.870 145 V CB 1.162 33.119 31.823 0.224 0.000 0.984 145 V HN 0.583 nan 8.190 nan 0.000 0.451 146 S N 3.907 119.671 115.700 0.107 0.000 2.632 146 S HA 0.399 4.869 4.470 0.000 0.000 0.267 146 S C 0.050 174.682 174.600 0.052 0.000 1.276 146 S CA -0.710 57.527 58.200 0.061 0.000 0.998 146 S CB 0.960 64.179 63.200 0.032 0.000 0.953 146 S HN 0.785 nan 8.310 nan 0.000 0.547 147 Q N 0.745 120.553 119.800 0.013 0.000 2.500 147 Q HA 0.265 4.606 4.340 0.000 0.000 0.215 147 Q C -0.207 175.758 176.000 -0.058 0.000 1.062 147 Q CA -0.244 55.546 55.803 -0.021 0.000 0.996 147 Q CB 0.236 28.955 28.738 -0.032 0.000 1.239 147 Q HN 0.610 nan 8.270 nan 0.000 0.578 148 S N 1.035 116.669 115.700 -0.111 0.000 2.488 148 S HA 0.014 4.485 4.470 0.000 0.000 0.278 148 S C 0.643 175.169 174.600 -0.122 0.000 1.259 148 S CA -0.423 57.685 58.200 -0.153 0.000 1.061 148 S CB 0.810 63.860 63.200 -0.251 0.000 0.910 148 S HN 0.583 nan 8.310 nan 0.000 0.491 149 K N 2.002 122.342 120.400 -0.100 0.000 2.362 149 K HA -0.018 4.302 4.320 0.000 0.000 0.200 149 K C -0.091 176.450 176.600 -0.099 0.000 1.046 149 K CA 1.118 57.356 56.287 -0.083 0.000 0.952 149 K CB 0.113 32.576 32.500 -0.061 0.000 0.753 149 K HN 0.531 nan 8.250 nan 0.000 0.466 150 D N -1.307 119.014 120.400 -0.131 0.000 2.350 150 D HA 0.185 4.825 4.640 0.000 0.000 0.245 150 D C -0.222 175.940 176.300 -0.230 0.000 1.036 150 D CA -0.409 53.501 54.000 -0.150 0.000 0.848 150 D CB 2.105 42.830 40.800 -0.126 0.000 1.307 150 D HN -0.028 nan 8.370 nan 0.000 0.469 151 S N 1.512 117.081 115.700 -0.220 0.000 2.527 151 S HA -0.053 4.417 4.470 0.000 0.000 0.222 151 S C 0.366 174.709 174.600 -0.429 0.000 0.985 151 S CA 0.686 58.715 58.200 -0.285 0.000 0.921 151 S CB -0.080 63.011 63.200 -0.181 0.000 0.772 151 S HN 0.564 nan 8.310 nan 0.000 0.529 152 D N 0.158 120.331 120.400 -0.379 0.000 2.402 152 D HA 0.202 4.842 4.640 0.000 0.000 0.216 152 D C -0.230 175.760 176.300 -0.516 0.000 1.128 152 D CA -0.205 53.542 54.000 -0.422 0.000 0.833 152 D CB 0.392 41.096 40.800 -0.159 0.000 0.971 152 D HN 0.144 nan 8.370 nan 0.000 0.503 153 V N 1.450 121.018 119.914 -0.576 0.000 2.383 153 V HA 0.254 4.374 4.120 0.000 0.000 0.275 153 V C -0.861 174.750 176.094 -0.805 0.000 1.036 153 V CA -0.682 61.257 62.300 -0.602 0.000 0.889 153 V CB 0.132 31.734 31.823 -0.368 0.000 0.985 153 V HN 0.098 nan 8.190 nan 0.000 0.459 154 Y N 5.315 125.111 120.300 -0.840 0.000 2.331 154 Y HA 0.697 5.247 4.550 0.000 0.000 0.338 154 Y C 0.217 175.540 175.900 -0.961 0.000 0.992 154 Y CA -0.615 56.861 58.100 -1.039 0.000 1.121 154 Y CB 1.431 38.846 38.460 -1.741 0.000 1.184 154 Y HN 0.431 nan 8.280 nan 0.000 0.469 155 I N 2.941 123.265 120.570 -0.410 0.000 2.569 155 I HA 0.323 4.493 4.170 0.000 0.000 0.290 155 I C -0.314 175.806 176.117 0.006 0.000 1.088 155 I CA -0.926 60.279 61.300 -0.159 0.000 1.047 155 I CB 2.505 40.437 38.000 -0.114 0.000 1.237 155 I HN 0.573 nan 8.210 nan 0.000 0.421 156 T N 0.198 114.851 114.554 0.165 0.000 2.918 156 T HA 0.388 4.738 4.350 0.000 0.000 0.283 156 T C -0.198 174.620 174.700 0.197 0.000 1.001 156 T CA -0.759 61.464 62.100 0.205 0.000 1.041 156 T CB 1.237 70.278 68.868 0.288 0.000 1.028 156 T HN 0.397 nan 8.240 nan 0.000 0.511 157 D N 0.974 121.468 120.400 0.157 0.000 2.378 157 D HA 0.245 4.885 4.640 0.000 0.000 0.238 157 D C 0.328 176.729 176.300 0.168 0.000 1.180 157 D CA -0.096 53.989 54.000 0.143 0.000 0.895 157 D CB 0.446 41.309 40.800 0.106 0.000 1.192 157 D HN 0.745 nan 8.370 nan 0.000 0.438 158 K N -0.788 119.712 120.400 0.167 0.000 2.326 158 K HA 0.455 4.775 4.320 0.000 0.000 0.275 158 K C -0.458 176.205 176.600 0.105 0.000 1.018 158 K CA -0.585 55.808 56.287 0.178 0.000 0.962 158 K CB 0.608 33.252 32.500 0.240 0.000 0.953 158 K HN 0.448 nan 8.250 nan 0.000 0.475 159 T N -1.355 113.240 114.554 0.068 0.000 2.909 159 T HA 0.408 4.758 4.350 0.000 0.000 0.299 159 T C -0.389 174.292 174.700 -0.033 0.000 1.073 159 T CA -1.088 61.029 62.100 0.028 0.000 0.999 159 T CB 1.388 70.282 68.868 0.044 0.000 1.098 159 T HN 0.316 nan 8.240 nan 0.000 0.477 160 V N 3.017 122.905 119.914 -0.043 0.000 2.509 160 V HA 0.585 4.706 4.120 0.000 0.000 0.284 160 V C 0.073 176.137 176.094 -0.050 0.000 1.047 160 V CA -0.878 61.374 62.300 -0.081 0.000 0.952 160 V CB 1.104 32.882 31.823 -0.075 0.000 0.988 160 V HN 0.952 nan 8.190 nan 0.000 0.469 161 L N 3.406 124.595 121.223 -0.058 0.000 2.365 161 L HA 0.757 5.097 4.340 0.000 0.000 0.273 161 L C -1.283 175.580 176.870 -0.013 0.000 1.000 161 L CA -0.417 54.413 54.840 -0.017 0.000 0.819 161 L CB 2.114 44.178 42.059 0.008 0.000 1.284 161 L HN 0.707 nan 8.230 nan 0.000 0.418 162 D N 5.460 125.863 120.400 0.005 0.000 2.453 162 D HA 0.317 4.958 4.640 0.000 0.000 0.238 162 D C -0.575 175.755 176.300 0.050 0.000 1.088 162 D CA -0.209 53.800 54.000 0.014 0.000 0.854 162 D CB 1.235 42.031 40.800 -0.007 0.000 1.076 162 D HN 0.541 nan 8.370 nan 0.000 0.533 163 M N 4.859 124.524 119.600 0.107 0.000 2.821 163 M HA 0.127 4.607 4.480 0.000 0.000 0.305 163 M C 1.311 177.652 176.300 0.069 0.000 1.466 163 M CA -0.567 54.788 55.300 0.092 0.000 1.526 163 M CB 0.579 33.254 32.600 0.124 0.000 1.321 163 M HN 0.174 nan 8.290 nan 0.000 0.492 164 R N 0.426 120.949 120.500 0.038 0.000 2.119 164 R HA -0.145 4.196 4.340 0.000 0.000 0.246 164 R C 1.779 178.094 176.300 0.025 0.000 1.146 164 R CA 1.809 57.924 56.100 0.025 0.000 0.962 164 R CB -1.296 29.012 30.300 0.014 0.000 0.863 164 R HN 0.667 nan 8.270 nan 0.000 0.442 165 S N -0.768 114.945 115.700 0.022 0.000 2.685 165 S HA 0.240 4.710 4.470 0.000 0.000 0.240 165 S C 1.207 175.818 174.600 0.019 0.000 0.967 165 S CA -0.170 58.039 58.200 0.015 0.000 1.009 165 S CB -0.002 63.201 63.200 0.004 0.000 0.776 165 S HN 0.246 nan 8.310 nan 0.000 0.467 166 M N 0.118 119.743 119.600 0.041 0.000 2.215 166 M HA 0.238 4.718 4.480 0.000 0.000 0.391 166 M C -0.619 175.737 176.300 0.093 0.000 0.914 166 M CA -0.066 55.267 55.300 0.054 0.000 1.035 166 M CB 0.596 33.221 32.600 0.040 0.000 1.944 166 M HN 0.027 nan 8.290 nan 0.000 0.656 167 D N 0.814 121.260 120.400 0.077 0.000 3.077 167 D HA -0.209 4.431 4.640 0.000 0.000 0.217 167 D C -0.393 175.955 176.300 0.081 0.000 1.162 167 D CA 1.155 55.190 54.000 0.059 0.000 0.943 167 D CB -1.424 39.398 40.800 0.036 0.000 1.122 167 D HN 0.413 nan 8.370 nan 0.000 0.413 168 F N 1.318 121.249 119.950 -0.030 0.000 2.413 168 F HA 0.359 4.886 4.527 0.000 0.000 0.359 168 F C 0.646 176.419 175.800 -0.045 0.000 1.122 168 F CA -0.346 57.631 58.000 -0.037 0.000 1.160 168 F CB 0.493 39.472 39.000 -0.036 0.000 1.146 168 F HN -0.372 nan 8.300 nan 0.000 0.514 169 K N 3.457 123.584 120.400 -0.454 0.000 2.110 169 K HA 0.618 4.938 4.320 0.000 0.000 0.263 169 K C -0.812 175.337 176.600 -0.752 0.000 0.975 169 K CA -0.516 55.524 56.287 -0.410 0.000 0.895 169 K CB 1.634 33.968 32.500 -0.276 0.000 1.060 169 K HN 0.615 nan 8.250 nan 0.000 0.448 170 S N 1.043 116.484 115.700 -0.432 0.000 2.556 170 S HA 0.526 4.997 4.470 0.000 0.000 0.271 170 S C -1.002 173.395 174.600 -0.339 0.000 1.135 170 S CA -1.231 56.725 58.200 -0.406 0.000 0.858 170 S CB 1.192 64.293 63.200 -0.165 0.000 1.114 170 S HN 0.420 nan 8.310 nan 0.000 0.468 171 N N 1.372 119.751 118.700 -0.535 0.000 2.487 171 N HA 0.722 5.463 4.740 0.000 0.000 0.292 171 N C -0.517 174.578 175.510 -0.690 0.000 1.108 171 N CA -0.333 52.312 53.050 -0.675 0.000 0.956 171 N CB 1.835 39.655 38.487 -1.112 0.000 1.176 171 N HN 0.923 nan 8.380 nan 0.000 0.484 172 S N -0.702 114.800 115.700 -0.331 0.000 2.607 172 S HA 0.889 5.359 4.470 0.000 0.000 0.273 172 S C -1.438 173.256 174.600 0.157 0.000 1.148 172 S CA -0.862 57.294 58.200 -0.072 0.000 0.833 172 S CB 1.976 65.187 63.200 0.018 0.000 1.130 172 S HN 0.689 nan 8.310 nan 0.000 0.470 173 A N 0.795 123.780 122.820 0.275 0.000 2.539 173 A HA 0.829 5.149 4.320 0.000 0.000 0.296 173 A C -1.277 176.604 177.584 0.496 0.000 1.073 173 A CA -0.766 51.495 52.037 0.373 0.000 0.700 173 A CB 1.657 20.923 19.000 0.443 0.000 1.296 173 A HN 1.208 nan 8.150 nan 0.000 0.405 174 V N 0.432 120.658 119.914 0.519 0.000 2.628 174 V HA 0.836 4.956 4.120 0.000 0.000 0.306 174 V C 0.304 176.744 176.094 0.577 0.000 1.045 174 V CA -0.076 62.570 62.300 0.577 0.000 0.905 174 V CB 1.636 33.748 31.823 0.482 0.000 0.997 174 V HN 1.523 nan 8.190 nan 0.000 0.436 175 A N 3.884 127.018 122.820 0.524 0.000 2.414 175 A HA 0.985 5.305 4.320 0.000 0.000 0.306 175 A C -1.378 176.457 177.584 0.418 0.000 1.054 175 A CA -0.578 51.579 52.037 0.200 0.000 0.724 175 A CB 1.470 20.301 19.000 -0.282 0.000 1.267 175 A HN 1.310 nan 8.150 nan 0.000 0.418 176 W N 0.682 121.951 121.300 -0.052 0.000 3.042 176 W HA 0.836 5.496 4.660 0.000 0.000 0.342 176 W C -0.727 175.427 176.519 -0.608 0.000 1.240 176 W CA -0.510 56.693 57.345 -0.238 0.000 1.166 176 W CB 1.000 30.439 29.460 -0.034 0.000 1.469 176 W HN 1.131 nan 8.180 nan 0.000 0.579 177 S N 0.113 115.563 115.700 -0.416 0.000 2.578 177 S HA 0.219 4.690 4.470 0.000 0.000 0.272 177 S C -0.600 173.972 174.600 -0.046 0.000 1.145 177 S CA -0.514 57.455 58.200 -0.385 0.000 0.835 177 S CB 1.233 63.895 63.200 -0.896 0.000 1.104 177 S HN 0.581 nan 8.310 nan 0.000 0.458 178 N N 1.184 119.897 118.700 0.023 0.000 2.416 178 N HA 0.180 4.921 4.740 0.000 0.000 0.177 178 N C -0.047 175.493 175.510 0.050 0.000 1.036 178 N CA 0.541 53.625 53.050 0.057 0.000 0.901 178 N CB 0.120 38.646 38.487 0.064 0.000 0.976 178 N HN 0.364 nan 8.380 nan 0.000 0.444 179 K N 0.475 120.888 120.400 0.021 0.000 2.295 179 K HA 0.039 4.359 4.320 0.000 0.000 0.270 179 K C 1.154 177.814 176.600 0.100 0.000 1.011 179 K CA 0.085 56.399 56.287 0.045 0.000 0.953 179 K CB 1.181 33.689 32.500 0.012 0.000 0.956 179 K HN -0.065 nan 8.250 nan 0.000 0.477 180 S N 1.839 117.581 115.700 0.071 0.000 2.374 180 S HA -0.184 4.287 4.470 0.000 0.000 0.227 180 S C 0.879 175.525 174.600 0.077 0.000 1.037 180 S CA 2.156 60.396 58.200 0.066 0.000 1.024 180 S CB -0.047 63.177 63.200 0.040 0.000 0.861 180 S HN 0.665 nan 8.310 nan 0.000 0.456 181 D N -0.547 119.900 120.400 0.079 0.000 2.340 181 D HA 0.098 4.738 4.640 0.000 0.000 0.217 181 D C 0.219 176.575 176.300 0.093 0.000 1.081 181 D CA -0.431 53.605 54.000 0.060 0.000 0.842 181 D CB -0.796 40.023 40.800 0.031 0.000 0.934 181 D HN 0.473 nan 8.370 nan 0.000 0.511 182 F N 1.585 121.527 119.950 -0.012 0.000 2.495 182 F HA 0.417 4.944 4.527 0.000 0.000 0.365 182 F C 0.114 175.917 175.800 0.006 0.000 1.090 182 F CA -0.301 57.691 58.000 -0.013 0.000 1.235 182 F CB 0.534 39.533 39.000 -0.002 0.000 1.119 182 F HN 0.075 nan 8.300 nan 0.000 0.562 183 A N 4.268 126.688 122.820 -0.666 0.000 2.602 183 A HA 0.414 4.734 4.320 0.000 0.000 0.290 183 A C -0.054 177.101 177.584 -0.716 0.000 1.114 183 A CA -0.617 51.101 52.037 -0.531 0.000 0.683 183 A CB 0.552 19.413 19.000 -0.231 0.000 1.281 183 A HN 0.862 nan 8.150 nan 0.000 0.416 184 c N 0.291 118.667 118.600 -0.374 0.000 2.500 184 c HA 0.259 4.829 4.570 0.000 0.000 0.273 184 c C 2.802 176.901 174.090 0.016 0.000 1.428 184 c CA 1.043 57.268 56.329 -0.174 0.000 1.766 184 c CB -1.486 41.029 42.510 0.008 0.000 1.817 184 c HN 0.905 nan 8.230 nan 0.000 0.543 185 A N 2.636 125.409 122.820 -0.078 0.000 1.969 185 A HA -0.156 4.164 4.320 0.000 0.000 0.218 185 A C 1.849 179.322 177.584 -0.185 0.000 1.169 185 A CA 2.083 54.024 52.037 -0.160 0.000 0.635 185 A CB -0.423 18.438 19.000 -0.232 0.000 0.810 185 A HN 0.724 nan 8.150 nan 0.000 0.445 186 N N -1.042 117.554 118.700 -0.172 0.000 2.250 186 N HA 0.295 5.035 4.740 0.000 0.000 0.190 186 N C 1.306 176.746 175.510 -0.118 0.000 1.116 186 N CA 0.960 53.926 53.050 -0.139 0.000 0.881 186 N CB -0.439 37.970 38.487 -0.130 0.000 1.006 186 N HN 0.209 nan 8.380 nan 0.000 0.491 187 A N 0.632 123.340 122.820 -0.187 0.000 1.915 187 A HA -0.113 4.207 4.320 0.000 0.000 0.220 187 A C 0.846 178.212 177.584 -0.363 0.000 1.198 187 A CA 1.357 53.254 52.037 -0.235 0.000 0.647 187 A CB -0.972 17.829 19.000 -0.331 0.000 0.825 187 A HN 0.337 nan 8.150 nan 0.000 0.456 188 F N -0.711 119.223 119.950 -0.027 0.000 2.850 188 F HA 0.242 4.769 4.527 0.000 0.000 0.306 188 F C 1.375 177.116 175.800 -0.097 0.000 1.162 188 F CA -0.517 57.436 58.000 -0.079 0.000 1.327 188 F CB -0.122 38.744 39.000 -0.223 0.000 0.953 188 F HN 0.064 nan 8.300 nan 0.000 0.507 189 N N 0.898 119.614 118.700 0.026 0.000 2.149 189 N HA -0.231 4.509 4.740 0.000 0.000 0.188 189 N C 1.706 177.210 175.510 -0.010 0.000 1.019 189 N CA 1.225 54.266 53.050 -0.015 0.000 0.857 189 N CB -0.275 38.185 38.487 -0.046 0.000 0.997 189 N HN 0.206 nan 8.380 nan 0.000 0.426 190 N N -0.222 118.474 118.700 -0.006 0.000 2.521 190 N HA 0.037 4.777 4.740 0.000 0.000 0.188 190 N C -0.821 174.698 175.510 0.014 0.000 1.146 190 N CA 0.077 53.123 53.050 -0.006 0.000 0.893 190 N CB 0.169 38.643 38.487 -0.021 0.000 0.975 190 N HN -0.042 nan 8.380 nan 0.000 0.451 191 S N 0.161 115.883 115.700 0.036 0.000 2.565 191 S HA 0.373 4.843 4.470 0.000 0.000 0.290 191 S C -0.200 174.404 174.600 0.005 0.000 1.150 191 S CA -0.745 57.479 58.200 0.040 0.000 1.058 191 S CB 1.151 64.403 63.200 0.086 0.000 1.032 191 S HN 0.049 nan 8.310 nan 0.000 0.510 192 I N 3.256 123.830 120.570 0.006 0.000 2.421 192 I HA 0.230 4.401 4.170 0.000 0.000 0.291 192 I C -0.399 175.713 176.117 -0.008 0.000 1.089 192 I CA -0.047 61.253 61.300 -0.000 0.000 1.354 192 I CB -0.484 37.520 38.000 0.007 0.000 1.413 192 I HN 0.401 nan 8.210 nan 0.000 0.513 193 I N 9.306 129.862 120.570 -0.024 0.000 2.474 193 I HA 0.441 4.611 4.170 0.000 0.000 0.294 193 I C -1.987 174.144 176.117 0.024 0.000 1.005 193 I CA -2.571 58.701 61.300 -0.047 0.000 1.113 193 I CB 1.474 39.347 38.000 -0.212 0.000 1.289 193 I HN 0.329 nan 8.210 nan 0.000 0.436 194 P HA 0.031 nan 4.420 nan 0.000 0.263 194 P C 0.544 177.895 177.300 0.085 0.000 1.175 194 P CA 0.062 63.216 63.100 0.089 0.000 0.761 194 P CB 0.486 32.264 31.700 0.130 0.000 0.794 195 E N 1.641 121.883 120.200 0.070 0.000 2.097 195 E HA -0.197 4.153 4.350 0.000 0.000 0.196 195 E C 0.289 176.945 176.600 0.094 0.000 1.000 195 E CA 1.376 57.817 56.400 0.068 0.000 0.804 195 E CB -0.206 29.524 29.700 0.049 0.000 0.740 195 E HN 0.547 nan 8.360 nan 0.000 0.454 196 D N 1.051 121.509 120.400 0.096 0.000 2.336 196 D HA 0.032 4.672 4.640 0.000 0.000 0.228 196 D C -0.245 176.137 176.300 0.138 0.000 1.120 196 D CA 0.183 54.248 54.000 0.108 0.000 0.839 196 D CB -0.001 40.847 40.800 0.079 0.000 0.932 196 D HN -0.061 nan 8.370 nan 0.000 0.509 197 T N 1.464 116.106 114.554 0.146 0.000 2.871 197 T HA -0.055 4.295 4.350 0.000 0.000 0.296 197 T C 0.128 174.884 174.700 0.093 0.000 0.998 197 T CA -0.176 61.976 62.100 0.087 0.000 1.162 197 T CB 0.202 69.079 68.868 0.016 0.000 0.947 197 T HN -0.020 nan 8.240 nan 0.000 0.536 198 F N 4.878 124.713 119.950 -0.191 0.000 2.444 198 F HA 0.430 4.957 4.527 0.000 0.000 0.360 198 F C -0.861 174.687 175.800 -0.421 0.000 1.106 198 F CA -1.894 56.001 58.000 -0.175 0.000 1.170 198 F CB -0.217 38.706 39.000 -0.129 0.000 1.113 198 F HN 0.441 nan 8.300 nan 0.000 0.521 199 F N 7.307 126.976 119.950 -0.468 0.000 2.307 199 F HA 0.380 4.907 4.527 0.000 0.000 0.369 199 F C -1.937 173.437 175.800 -0.709 0.000 1.076 199 F CA -2.196 55.481 58.000 -0.538 0.000 1.149 199 F CB 0.164 39.008 39.000 -0.261 0.000 1.410 199 F HN 0.381 nan 8.300 nan 0.000 0.481 200 P HA -0.030 nan 4.420 nan 0.000 0.260 200 P C 0.069 177.271 177.300 -0.164 0.000 1.172 200 P CA 0.330 63.098 63.100 -0.553 0.000 0.760 200 P CB 0.919 32.420 31.700 -0.331 0.000 0.773 201 S N 0.000 115.668 115.700 -0.054 0.000 2.498 201 S HA 0.000 4.470 4.470 0.000 0.000 0.327 201 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 201 S CB 0.000 63.211 63.200 0.018 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517