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 3q91_1_D DATA FIRST_RESID 39 DATA SEQUENCE THDSVTVLLF NSSRRSLVLV KQFRPAVYAG EVERRXXXXX XXXXXXXXXX DATA SEQUENCE XXXXLPGSAG VTVELCAGLV DQPGLSLEEV ACKEAWEECG YHLAPSDLRR DATA SEQUENCE VATYWSGVXX TGSRQTMFYT EVTDAQRXXX XXXXXXXXXL IEVVHLPLEG DATA SEQUENCE AQAFADDPDI PKTLGVIFGV SWFLSQVAPN LD 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.682 174.700 -0.030 0.000 1.109 39 T CA 0.000 62.060 62.100 -0.067 0.000 1.349 39 T CB 0.000 68.782 68.868 -0.144 0.000 0.612 40 H N 2.881 121.954 119.070 0.006 0.000 2.771 40 H HA 0.431 4.988 4.556 0.001 0.000 0.364 40 H C 0.063 175.373 175.328 -0.030 0.000 1.133 40 H CA 0.384 56.428 56.048 -0.007 0.000 1.423 40 H CB 0.452 30.211 29.762 -0.006 0.000 1.425 40 H HN 0.457 nan 8.280 nan 0.000 0.606 41 D N -0.215 120.243 120.400 0.096 0.000 2.393 41 D HA 0.241 4.881 4.640 0.001 0.000 0.246 41 D C 0.407 176.679 176.300 -0.048 0.000 1.275 41 D CA -0.128 53.847 54.000 -0.040 0.000 0.979 41 D CB 0.621 41.365 40.800 -0.094 0.000 1.101 41 D HN 0.576 nan 8.370 nan 0.000 0.505 42 S N -1.880 113.754 115.700 -0.110 0.000 2.625 42 S HA 0.713 5.183 4.470 0.001 0.000 0.271 42 S C -1.013 173.522 174.600 -0.108 0.000 1.161 42 S CA -0.895 57.257 58.200 -0.080 0.000 0.820 42 S CB 1.217 64.383 63.200 -0.056 0.000 1.137 42 S HN 0.551 nan 8.310 nan 0.000 0.470 43 V N -0.926 118.962 119.914 -0.044 0.000 2.925 43 V HA 0.964 5.085 4.120 0.001 0.000 0.311 43 V C -0.289 175.819 176.094 0.022 0.000 1.104 43 V CA -0.080 62.213 62.300 -0.012 0.000 0.954 43 V CB 1.135 33.036 31.823 0.131 0.000 1.022 43 V HN 1.456 nan 8.190 nan 0.000 0.427 44 T N 0.449 115.016 114.554 0.021 0.000 2.940 44 T HA 0.850 5.201 4.350 0.001 0.000 0.288 44 T C -0.671 174.091 174.700 0.103 0.000 1.045 44 T CA -0.564 61.572 62.100 0.060 0.000 1.018 44 T CB 1.822 70.727 68.868 0.062 0.000 1.151 44 T HN 2.006 nan 8.240 nan 0.000 0.529 45 V N 1.415 121.380 119.914 0.085 0.000 2.697 45 V HA 0.636 4.756 4.120 0.001 0.000 0.300 45 V C -1.746 174.371 176.094 0.038 0.000 1.115 45 V CA -0.976 61.382 62.300 0.095 0.000 0.912 45 V CB 1.487 33.363 31.823 0.088 0.000 1.024 45 V HN 1.045 nan 8.190 nan 0.000 0.431 46 L N 7.563 128.817 121.223 0.052 0.000 2.264 46 L HA 0.650 4.990 4.340 0.001 0.000 0.289 46 L C -0.870 176.030 176.870 0.050 0.000 1.044 46 L CA 0.112 54.983 54.840 0.051 0.000 0.807 46 L CB 1.141 43.251 42.059 0.085 0.000 1.192 46 L HN 0.678 nan 8.230 nan 0.000 0.425 47 L N 5.345 126.529 121.223 -0.065 0.000 2.309 47 L HA 0.430 4.770 4.340 0.001 0.000 0.282 47 L C -0.937 175.895 176.870 -0.064 0.000 1.036 47 L CA -0.570 54.172 54.840 -0.163 0.000 0.806 47 L CB 1.520 43.363 42.059 -0.360 0.000 1.220 47 L HN 0.527 nan 8.230 nan 0.000 0.429 48 F N 4.007 123.843 119.950 -0.190 0.000 2.426 48 F HA 0.377 4.904 4.527 0.001 0.000 0.348 48 F C -0.074 175.662 175.800 -0.107 0.000 1.124 48 F CA -1.138 56.772 58.000 -0.150 0.000 1.008 48 F CB 1.013 40.021 39.000 0.013 0.000 1.139 48 F HN 0.352 nan 8.300 nan 0.000 0.452 49 N N 3.417 121.863 118.700 -0.423 0.000 2.462 49 N HA 0.083 4.823 4.740 0.001 0.000 0.242 49 N C 0.656 175.710 175.510 -0.759 0.000 1.010 49 N CA 0.341 53.130 53.050 -0.435 0.000 0.939 49 N CB 1.213 39.664 38.487 -0.060 0.000 1.127 49 N HN 0.673 nan 8.380 nan 0.000 0.509 50 S N 1.701 116.898 115.700 -0.838 0.000 2.428 50 S HA -0.081 4.390 4.470 0.001 0.000 0.230 50 S C 1.678 176.145 174.600 -0.220 0.000 1.014 50 S CA 0.609 58.417 58.200 -0.654 0.000 0.957 50 S CB -0.089 62.888 63.200 -0.372 0.000 0.784 50 S HN 0.429 nan 8.310 nan 0.000 0.499 51 S N 2.517 118.124 115.700 -0.154 0.000 2.353 51 S HA -0.027 4.443 4.470 0.001 0.000 0.222 51 S C 1.899 176.477 174.600 -0.038 0.000 1.035 51 S CA 1.137 59.299 58.200 -0.062 0.000 1.025 51 S CB -0.286 62.892 63.200 -0.038 0.000 0.902 51 S HN 0.568 nan 8.310 nan 0.000 0.440 52 R N 0.508 120.983 120.500 -0.042 0.000 2.317 52 R HA 0.258 4.599 4.340 0.001 0.000 0.208 52 R C 0.333 176.667 176.300 0.057 0.000 0.914 52 R CA -0.037 56.063 56.100 -0.001 0.000 1.060 52 R CB -0.020 30.275 30.300 -0.008 0.000 1.015 52 R HN 0.245 nan 8.270 nan 0.000 0.498 53 R N 1.493 122.036 120.500 0.072 0.000 3.251 53 R HA -0.172 4.168 4.340 0.001 0.000 0.249 53 R C -1.487 175.007 176.300 0.323 0.000 0.949 53 R CA 0.710 56.978 56.100 0.281 0.000 0.645 53 R CB -1.399 29.035 30.300 0.225 0.000 1.065 53 R HN 0.078 nan 8.270 nan 0.000 0.452 54 S N 0.988 116.878 115.700 0.315 0.000 2.540 54 S HA 0.487 4.957 4.470 0.001 0.000 0.275 54 S C -0.395 174.336 174.600 0.219 0.000 1.123 54 S CA -0.942 57.393 58.200 0.225 0.000 0.907 54 S CB 1.903 65.221 63.200 0.197 0.000 1.081 54 S HN 0.275 nan 8.310 nan 0.000 0.476 55 L N 2.050 123.299 121.223 0.043 0.000 2.371 55 L HA 0.511 4.851 4.340 0.001 0.000 0.272 55 L C -0.561 176.216 176.870 -0.155 0.000 1.124 55 L CA -0.694 54.097 54.840 -0.083 0.000 0.816 55 L CB 0.927 42.869 42.059 -0.194 0.000 1.129 55 L HN 0.342 nan 8.230 nan 0.000 0.448 56 V N 5.115 124.897 119.914 -0.220 0.000 2.370 56 V HA 0.470 4.590 4.120 0.001 0.000 0.279 56 V C 0.179 176.131 176.094 -0.237 0.000 1.029 56 V CA -0.204 61.875 62.300 -0.369 0.000 0.870 56 V CB 1.534 33.080 31.823 -0.461 0.000 0.984 56 V HN 0.524 nan 8.190 nan 0.000 0.451 57 L N 4.893 125.982 121.223 -0.223 0.000 2.250 57 L HA 0.756 5.097 4.340 0.001 0.000 0.252 57 L C -0.847 175.973 176.870 -0.082 0.000 1.054 57 L CA -0.986 53.785 54.840 -0.115 0.000 0.856 57 L CB 2.399 44.405 42.059 -0.088 0.000 1.443 57 L HN 0.269 nan 8.230 nan 0.000 0.427 58 V N 0.265 120.164 119.914 -0.026 0.000 2.960 58 V HA 0.642 4.763 4.120 0.001 0.000 0.315 58 V C -0.969 175.140 176.094 0.024 0.000 1.087 58 V CA -0.598 61.700 62.300 -0.003 0.000 0.982 58 V CB 2.323 34.150 31.823 0.007 0.000 1.039 58 V HN 0.851 nan 8.190 nan 0.000 0.437 59 K N 2.670 123.089 120.400 0.032 0.000 2.562 59 K HA 0.782 5.103 4.320 0.001 0.000 0.267 59 K C -1.711 174.922 176.600 0.054 0.000 0.938 59 K CA -0.933 55.384 56.287 0.050 0.000 0.840 59 K CB 2.421 34.958 32.500 0.063 0.000 1.390 59 K HN 0.715 nan 8.250 nan 0.000 0.428 60 Q N 1.604 121.443 119.800 0.065 0.000 2.575 60 Q HA 0.339 4.680 4.340 0.001 0.000 0.290 60 Q C -1.490 174.579 176.000 0.115 0.000 0.963 60 Q CA -1.082 54.775 55.803 0.090 0.000 0.783 60 Q CB 1.193 29.978 28.738 0.078 0.000 1.467 60 Q HN 0.583 nan 8.270 nan 0.000 0.402 61 F N 1.840 121.797 119.950 0.011 0.000 2.529 61 F HA 0.332 4.859 4.527 0.000 0.000 0.365 61 F C -0.473 175.338 175.800 0.018 0.000 1.102 61 F CA 0.066 58.070 58.000 0.007 0.000 1.271 61 F CB 0.667 39.650 39.000 -0.028 0.000 1.120 61 F HN 0.365 nan 8.300 nan 0.000 0.579 62 R N 7.435 127.518 120.500 -0.695 0.000 2.422 62 R HA 0.227 4.568 4.340 0.001 0.000 0.307 62 R C -2.087 173.794 176.300 -0.698 0.000 1.004 62 R CA -1.982 53.849 56.100 -0.448 0.000 0.882 62 R CB 1.137 31.309 30.300 -0.213 0.000 1.164 62 R HN 0.400 nan 8.270 nan 0.000 0.489 63 P HA -0.256 nan 4.420 nan 0.000 0.218 63 P C 1.122 178.407 177.300 -0.025 0.000 1.154 63 P CA 1.911 64.999 63.100 -0.021 0.000 0.872 63 P CB 0.352 32.169 31.700 0.194 0.000 0.790 64 A N -0.912 121.880 122.820 -0.047 0.000 1.902 64 A HA -0.160 4.160 4.320 0.001 0.000 0.217 64 A C 2.328 179.882 177.584 -0.050 0.000 1.181 64 A CA 1.982 54.004 52.037 -0.025 0.000 0.623 64 A CB -1.647 17.340 19.000 -0.021 0.000 0.818 64 A HN 0.078 nan 8.150 nan 0.000 0.443 65 V N -1.596 118.255 119.914 -0.104 0.000 2.515 65 V HA -0.242 3.879 4.120 0.001 0.000 0.250 65 V C 2.306 178.360 176.094 -0.068 0.000 1.058 65 V CA 1.922 64.165 62.300 -0.094 0.000 1.064 65 V CB -1.046 30.706 31.823 -0.117 0.000 0.675 65 V HN 0.678 nan 8.190 nan 0.000 0.461 66 Y N 1.436 121.600 120.300 -0.228 0.000 2.163 66 Y HA -0.143 4.407 4.550 0.001 0.000 0.288 66 Y C 2.438 178.322 175.900 -0.026 0.000 1.136 66 Y CA 1.280 59.315 58.100 -0.108 0.000 1.147 66 Y CB -0.729 37.705 38.460 -0.044 0.000 0.987 66 Y HN 0.141 nan 8.280 nan 0.000 0.509 67 A N 0.276 123.114 122.820 0.030 0.000 1.859 67 A HA -0.264 4.056 4.320 0.001 0.000 0.218 67 A C 2.549 180.076 177.584 -0.095 0.000 1.209 67 A CA 2.422 54.444 52.037 -0.024 0.000 0.639 67 A CB -1.818 17.198 19.000 0.026 0.000 0.835 67 A HN 0.601 nan 8.150 nan 0.000 0.450 68 G N -1.016 107.742 108.800 -0.071 0.000 2.469 68 G HA2 -0.228 3.732 3.960 0.001 0.000 0.220 68 G HA3 -0.228 3.732 3.960 0.001 0.000 0.220 68 G C 1.429 176.272 174.900 -0.095 0.000 1.136 68 G CA 1.118 46.177 45.100 -0.069 0.000 0.759 68 G HN 0.572 nan 8.290 nan 0.000 0.562 69 E N 0.179 120.299 120.200 -0.132 0.000 2.107 69 E HA -0.037 4.314 4.350 0.001 0.000 0.191 69 E C 2.883 179.369 176.600 -0.189 0.000 0.982 69 E CA 0.549 56.863 56.400 -0.143 0.000 0.809 69 E CB -0.354 29.264 29.700 -0.137 0.000 0.756 69 E HN 0.318 nan 8.360 nan 0.000 0.459 70 V N 1.771 121.504 119.914 -0.302 0.000 2.287 70 V HA -0.250 3.871 4.120 0.001 0.000 0.248 70 V C 2.361 178.370 176.094 -0.141 0.000 1.053 70 V CA 1.859 63.995 62.300 -0.273 0.000 1.027 70 V CB -0.474 31.144 31.823 -0.341 0.000 0.646 70 V HN 0.289 nan 8.190 nan 0.000 0.447 71 E N 0.258 120.391 120.200 -0.113 0.000 2.333 71 E HA -0.188 4.162 4.350 0.001 0.000 0.200 71 E C 0.714 177.280 176.600 -0.056 0.000 1.010 71 E CA 0.508 56.867 56.400 -0.068 0.000 0.841 71 E CB 0.098 29.766 29.700 -0.053 0.000 0.757 71 E HN 0.596 nan 8.360 nan 0.000 0.508 72 R N 1.153 121.614 120.500 -0.064 0.000 2.423 72 R HA 0.309 4.650 4.340 0.001 0.000 0.293 72 R C -0.461 175.808 176.300 -0.051 0.000 1.196 72 R CA -0.542 55.528 56.100 -0.049 0.000 1.262 72 R CB 0.876 31.150 30.300 -0.043 0.000 1.116 72 R HN -0.134 nan 8.270 nan 0.000 0.566 94 P HA 0.199 nan 4.420 nan 0.000 0.238 94 P C 0.683 178.068 177.300 0.141 0.000 1.183 94 P CA 0.147 63.306 63.100 0.098 0.000 0.813 94 P CB 0.375 32.109 31.700 0.056 0.000 0.944 95 G N 0.217 109.138 108.800 0.202 0.000 2.647 95 G HA2 0.316 4.277 3.960 0.001 0.000 0.271 95 G HA3 0.316 4.277 3.960 0.001 0.000 0.271 95 G C 0.616 175.757 174.900 0.403 0.000 1.300 95 G CA 0.579 45.850 45.100 0.287 0.000 0.997 95 G HN 0.283 nan 8.290 nan 0.000 0.533 96 S N -2.194 113.764 115.700 0.430 0.000 4.696 96 S HA 0.373 4.844 4.470 0.001 0.000 0.185 96 S C 0.833 175.571 174.600 0.231 0.000 1.139 96 S CA 0.623 58.953 58.200 0.217 0.000 1.227 96 S CB -0.038 63.237 63.200 0.126 0.000 1.682 96 S HN 1.572 nan 8.310 nan 0.000 0.551 97 A N 1.856 124.818 122.820 0.237 0.000 2.527 97 A HA 0.680 5.000 4.320 0.001 0.000 0.313 97 A C 0.746 178.485 177.584 0.258 0.000 1.410 97 A CA 0.044 52.213 52.037 0.220 0.000 1.060 97 A CB -0.621 18.465 19.000 0.143 0.000 1.137 97 A HN 0.912 nan 8.150 nan 0.000 0.542 98 G N 2.091 111.068 108.800 0.294 0.000 4.125 98 G HA2 0.422 4.383 3.960 0.001 0.000 0.301 98 G HA3 0.422 4.383 3.960 0.001 0.000 0.301 98 G C -0.109 174.745 174.900 -0.076 0.000 1.273 98 G CA -0.063 45.084 45.100 0.078 0.000 1.095 98 G HN 0.529 nan 8.290 nan 0.000 0.582 99 V N 2.059 122.009 119.914 0.060 0.000 2.455 99 V HA 0.429 4.550 4.120 0.001 0.000 0.273 99 V C 0.759 176.878 176.094 0.041 0.000 1.045 99 V CA -0.230 62.109 62.300 0.067 0.000 0.976 99 V CB 0.775 32.667 31.823 0.115 0.000 0.993 99 V HN 0.485 nan 8.190 nan 0.000 0.475 100 T N 2.532 117.099 114.554 0.021 0.000 2.888 100 T HA 0.711 5.062 4.350 0.001 0.000 0.284 100 T C -0.619 174.118 174.700 0.062 0.000 1.017 100 T CA -0.742 61.375 62.100 0.028 0.000 1.022 100 T CB 1.786 70.651 68.868 -0.005 0.000 1.013 100 T HN 0.227 nan 8.240 nan 0.000 0.465 101 V N 3.089 123.059 119.914 0.094 0.000 2.407 101 V HA 0.470 4.590 4.120 0.001 0.000 0.278 101 V C 0.071 176.226 176.094 0.101 0.000 1.037 101 V CA -0.458 61.921 62.300 0.131 0.000 0.900 101 V CB 0.860 32.850 31.823 0.279 0.000 0.983 101 V HN 0.989 nan 8.190 nan 0.000 0.459 102 E N 4.018 124.264 120.200 0.076 0.000 2.392 102 E HA 0.578 4.928 4.350 0.001 0.000 0.269 102 E C -1.231 175.400 176.600 0.051 0.000 0.924 102 E CA -1.066 55.371 56.400 0.062 0.000 0.784 102 E CB 2.440 32.168 29.700 0.047 0.000 1.292 102 E HN 0.409 nan 8.360 nan 0.000 0.447 103 L N 1.141 122.395 121.223 0.051 0.000 2.439 103 L HA 0.126 4.466 4.340 0.001 0.000 0.269 103 L C 0.606 177.494 176.870 0.030 0.000 1.179 103 L CA -0.685 54.177 54.840 0.036 0.000 0.828 103 L CB 0.551 42.639 42.059 0.047 0.000 1.106 103 L HN 0.664 nan 8.230 nan 0.000 0.467 104 C N 3.867 123.176 119.300 0.015 0.000 2.538 104 C HA 0.466 4.927 4.460 0.001 0.000 0.408 104 C C 0.536 175.547 174.990 0.035 0.000 1.421 104 C CA -0.224 58.806 59.018 0.020 0.000 1.642 104 C CB -1.410 26.336 27.740 0.010 0.000 2.553 104 C HN 0.878 nan 8.230 nan 0.000 0.604 105 A N 4.463 127.305 122.820 0.036 0.000 2.612 105 A HA 0.975 5.296 4.320 0.001 0.000 0.293 105 A C -0.361 177.244 177.584 0.034 0.000 1.075 105 A CA 0.123 52.183 52.037 0.039 0.000 0.680 105 A CB 1.150 20.173 19.000 0.038 0.000 1.279 105 A HN 2.208 nan 8.150 nan 0.000 0.411 106 G N -0.546 108.272 108.800 0.030 0.000 2.547 106 G HA2 0.565 4.525 3.960 0.001 0.000 0.291 106 G HA3 0.565 4.525 3.960 0.001 0.000 0.291 106 G C -1.286 173.622 174.900 0.014 0.000 1.471 106 G CA -0.764 44.351 45.100 0.025 0.000 0.798 106 G HN 0.809 nan 8.290 nan 0.000 0.504 107 L N -0.120 121.110 121.223 0.012 0.000 2.456 107 L HA 0.458 4.798 4.340 0.001 0.000 0.257 107 L C 0.330 177.179 176.870 -0.034 0.000 1.162 107 L CA -0.964 53.877 54.840 0.002 0.000 0.808 107 L CB 1.435 43.513 42.059 0.032 0.000 1.136 107 L HN 0.207 nan 8.230 nan 0.000 0.466 108 V N 1.859 121.730 119.914 -0.071 0.000 2.258 108 V HA 0.071 4.192 4.120 0.001 0.000 0.258 108 V C 0.203 176.116 176.094 -0.302 0.000 1.121 108 V CA -0.062 62.160 62.300 -0.130 0.000 0.942 108 V CB 0.211 31.970 31.823 -0.106 0.000 1.170 108 V HN 0.741 nan 8.190 nan 0.000 0.487 109 D N 2.079 122.333 120.400 -0.243 0.000 2.414 109 D HA -0.002 4.639 4.640 0.001 0.000 0.237 109 D C 1.224 177.402 176.300 -0.202 0.000 0.975 109 D CA 0.203 54.015 54.000 -0.312 0.000 0.917 109 D CB 0.312 41.045 40.800 -0.113 0.000 1.061 109 D HN 0.525 nan 8.370 nan 0.000 0.480 110 Q N 3.174 122.908 119.800 -0.110 0.000 2.242 110 Q HA 0.063 4.403 4.340 0.001 0.000 0.284 110 Q C -2.411 173.544 176.000 -0.075 0.000 1.130 110 Q CA -0.908 54.854 55.803 -0.069 0.000 0.940 110 Q CB 0.713 29.425 28.738 -0.043 0.000 1.146 110 Q HN -0.001 nan 8.270 nan 0.000 0.388 111 P HA 0.253 nan 4.420 nan 0.000 0.277 111 P C 0.014 177.295 177.300 -0.032 0.000 1.240 111 P CA 0.295 63.367 63.100 -0.047 0.000 0.798 111 P CB 1.103 32.785 31.700 -0.029 0.000 0.979 112 G N 0.656 109.441 108.800 -0.026 0.000 2.176 112 G HA2 -0.154 3.807 3.960 0.001 0.000 0.252 112 G HA3 -0.154 3.807 3.960 0.001 0.000 0.252 112 G C -0.416 174.469 174.900 -0.025 0.000 1.024 112 G CA -0.350 44.738 45.100 -0.020 0.000 0.755 112 G HN 0.484 nan 8.290 nan 0.000 0.507 113 L N 0.964 122.169 121.223 -0.031 0.000 2.381 113 L HA 0.514 4.854 4.340 0.001 0.000 0.274 113 L C 0.946 177.797 176.870 -0.033 0.000 0.988 113 L CA -0.405 54.414 54.840 -0.034 0.000 0.824 113 L CB 1.620 43.656 42.059 -0.038 0.000 1.263 113 L HN 0.167 nan 8.230 nan 0.000 0.410 114 S N 2.799 118.477 115.700 -0.036 0.000 2.560 114 S HA 0.087 4.558 4.470 0.001 0.000 0.276 114 S C 1.699 176.284 174.600 -0.024 0.000 1.350 114 S CA -0.287 57.894 58.200 -0.032 0.000 1.024 114 S CB 0.617 63.782 63.200 -0.059 0.000 0.864 114 S HN 0.487 nan 8.310 nan 0.000 0.536 115 L N 1.589 122.826 121.223 0.023 0.000 2.083 115 L HA -0.151 4.190 4.340 0.001 0.000 0.209 115 L C 2.545 179.409 176.870 -0.010 0.000 1.083 115 L CA 1.143 56.041 54.840 0.097 0.000 0.752 115 L CB -0.556 41.656 42.059 0.253 0.000 0.899 115 L HN 0.706 nan 8.230 nan 0.000 0.433 116 E N -0.210 119.845 120.200 -0.242 0.000 2.208 116 E HA -0.179 4.172 4.350 0.001 0.000 0.193 116 E C 1.632 178.048 176.600 -0.306 0.000 0.988 116 E CA 0.686 56.731 56.400 -0.592 0.000 0.828 116 E CB -0.306 28.989 29.700 -0.675 0.000 0.763 116 E HN 0.538 nan 8.360 nan 0.000 0.478 117 E N 1.152 121.250 120.200 -0.170 0.000 2.072 117 E HA -0.087 4.263 4.350 0.001 0.000 0.191 117 E C 2.384 178.938 176.600 -0.076 0.000 0.985 117 E CA 0.983 57.317 56.400 -0.110 0.000 0.801 117 E CB -0.071 29.583 29.700 -0.075 0.000 0.750 117 E HN 0.149 nan 8.360 nan 0.000 0.452 118 V N 1.680 121.561 119.914 -0.055 0.000 2.358 118 V HA -0.242 3.879 4.120 0.001 0.000 0.246 118 V C 2.493 178.584 176.094 -0.005 0.000 1.047 118 V CA 1.676 63.965 62.300 -0.018 0.000 1.035 118 V CB -0.873 30.948 31.823 -0.003 0.000 0.658 118 V HN 0.230 nan 8.190 nan 0.000 0.452 119 A N -0.618 122.185 122.820 -0.028 0.000 1.883 119 A HA -0.293 4.028 4.320 0.001 0.000 0.217 119 A C 2.383 179.951 177.584 -0.027 0.000 1.186 119 A CA 2.444 54.471 52.037 -0.016 0.000 0.624 119 A CB -1.231 17.710 19.000 -0.098 0.000 0.822 119 A HN 0.600 nan 8.150 nan 0.000 0.444 120 C N -0.852 118.404 119.300 -0.074 0.000 2.429 120 C HA -0.070 4.391 4.460 0.001 0.000 0.277 120 C C 2.694 177.719 174.990 0.058 0.000 1.262 120 C CA 1.309 60.303 59.018 -0.041 0.000 1.733 120 C CB -1.074 26.605 27.740 -0.101 0.000 2.010 120 C HN 0.750 nan 8.230 nan 0.000 0.483 121 K N 0.864 121.295 120.400 0.051 0.000 2.026 121 K HA -0.174 4.146 4.320 0.001 0.000 0.208 121 K C 2.033 178.731 176.600 0.163 0.000 1.048 121 K CA 1.524 57.880 56.287 0.115 0.000 0.929 121 K CB -0.119 32.420 32.500 0.065 0.000 0.713 121 K HN 0.384 nan 8.250 nan 0.000 0.439 122 E N 0.302 120.561 120.200 0.098 0.000 2.106 122 E HA -0.147 4.203 4.350 0.001 0.000 0.192 122 E C 1.980 178.637 176.600 0.094 0.000 0.984 122 E CA 1.122 57.572 56.400 0.083 0.000 0.806 122 E CB -0.290 29.443 29.700 0.055 0.000 0.750 122 E HN 0.447 nan 8.360 nan 0.000 0.458 123 A N 1.574 124.459 122.820 0.108 0.000 1.940 123 A HA -0.186 4.135 4.320 0.001 0.000 0.219 123 A C 2.037 179.746 177.584 0.209 0.000 1.176 123 A CA 1.327 53.442 52.037 0.129 0.000 0.631 123 A CB -1.032 18.031 19.000 0.105 0.000 0.814 123 A HN 0.522 nan 8.150 nan 0.000 0.446 124 W N 0.613 121.945 121.300 0.052 0.000 2.408 124 W HA -0.114 4.546 4.660 0.001 0.000 0.311 124 W C 1.844 178.388 176.519 0.043 0.000 1.190 124 W CA 1.705 59.085 57.345 0.058 0.000 1.321 124 W CB -0.206 29.283 29.460 0.049 0.000 1.143 124 W HN 0.508 nan 8.180 nan 0.000 0.501 125 E N 0.177 120.380 120.200 0.005 0.000 2.072 125 E HA -0.209 4.142 4.350 0.001 0.000 0.191 125 E C 2.008 178.525 176.600 -0.140 0.000 0.985 125 E CA 1.515 57.845 56.400 -0.116 0.000 0.801 125 E CB -0.212 29.515 29.700 0.044 0.000 0.750 125 E HN 0.436 nan 8.360 nan 0.000 0.452 126 E N -0.409 119.757 120.200 -0.057 0.000 2.075 126 E HA -0.042 4.309 4.350 0.001 0.000 0.190 126 E C 1.939 178.510 176.600 -0.047 0.000 0.969 126 E CA 0.801 57.177 56.400 -0.041 0.000 0.815 126 E CB 0.202 29.902 29.700 0.000 0.000 0.776 126 E HN 0.241 nan 8.360 nan 0.000 0.457 127 C N -0.285 119.009 119.300 -0.010 0.000 2.912 127 C HA 0.322 4.782 4.460 0.001 0.000 0.274 127 C C 1.456 176.463 174.990 0.029 0.000 1.248 127 C CA 0.132 59.191 59.018 0.069 0.000 1.694 127 C CB -0.156 27.689 27.740 0.174 0.000 2.024 127 C HN 0.663 nan 8.230 nan 0.000 0.605 128 G N 0.334 109.036 108.800 -0.163 0.000 2.246 128 G HA2 -0.272 3.688 3.960 0.001 0.000 0.273 128 G HA3 -0.272 3.688 3.960 0.001 0.000 0.273 128 G C -0.451 174.323 174.900 -0.211 0.000 1.055 128 G CA -0.016 44.836 45.100 -0.413 0.000 0.851 128 G HN 0.590 nan 8.290 nan 0.000 0.500 129 Y N -0.698 119.653 120.300 0.085 0.000 2.364 129 Y HA 0.551 5.102 4.550 0.001 0.000 0.340 129 Y C 0.556 176.684 175.900 0.380 0.000 0.975 129 Y CA -1.043 57.177 58.100 0.200 0.000 1.089 129 Y CB 1.534 40.047 38.460 0.087 0.000 1.192 129 Y HN 0.371 nan 8.280 nan 0.000 0.454 130 H N 4.143 123.463 119.070 0.417 0.000 2.723 130 H HA 0.576 5.132 4.556 0.001 0.000 0.294 130 H C -1.434 173.983 175.328 0.148 0.000 1.079 130 H CA -0.153 56.039 56.048 0.240 0.000 1.411 130 H CB 0.219 30.036 29.762 0.092 0.000 1.439 130 H HN 0.596 nan 8.280 nan 0.000 0.474 131 L N 3.864 124.840 121.223 -0.412 0.000 2.301 131 L HA 0.766 5.107 4.340 0.001 0.000 0.264 131 L C -0.300 176.244 176.870 -0.544 0.000 1.016 131 L CA -1.436 53.156 54.840 -0.413 0.000 0.821 131 L CB 2.001 43.946 42.059 -0.191 0.000 1.346 131 L HN 0.695 nan 8.230 nan 0.000 0.429 132 A N 0.822 123.429 122.820 -0.354 0.000 2.325 132 A HA 0.692 5.013 4.320 0.001 0.000 0.333 132 A C -2.119 175.351 177.584 -0.189 0.000 1.155 132 A CA -1.628 50.269 52.037 -0.234 0.000 0.814 132 A CB 1.069 19.981 19.000 -0.146 0.000 1.206 132 A HN 0.553 nan 8.150 nan 0.000 0.482 133 P HA -0.216 nan 4.420 nan 0.000 0.217 133 P C 1.511 178.719 177.300 -0.152 0.000 1.148 133 P CA 2.289 65.274 63.100 -0.192 0.000 0.834 133 P CB 0.118 31.726 31.700 -0.153 0.000 0.783 134 S N -2.143 113.495 115.700 -0.104 0.000 2.515 134 S HA -0.081 4.389 4.470 0.001 0.000 0.231 134 S C 1.482 176.047 174.600 -0.059 0.000 0.987 134 S CA 0.820 58.981 58.200 -0.065 0.000 0.936 134 S CB -0.771 62.405 63.200 -0.041 0.000 0.766 134 S HN 0.120 nan 8.310 nan 0.000 0.528 135 D N 1.593 121.938 120.400 -0.092 0.000 2.183 135 D HA 0.170 4.810 4.640 0.001 0.000 0.205 135 D C 0.676 176.923 176.300 -0.088 0.000 0.962 135 D CA 0.295 54.243 54.000 -0.087 0.000 0.849 135 D CB -0.193 40.535 40.800 -0.119 0.000 0.978 135 D HN 0.401 nan 8.370 nan 0.000 0.488 136 L N 1.121 122.267 121.223 -0.128 0.000 2.456 136 L HA 0.167 4.508 4.340 0.001 0.000 0.272 136 L C 0.852 177.751 176.870 0.049 0.000 1.189 136 L CA 0.038 54.815 54.840 -0.104 0.000 0.846 136 L CB 0.548 42.387 42.059 -0.367 0.000 1.111 136 L HN -0.135 nan 8.230 nan 0.000 0.475 137 R N 3.373 123.999 120.500 0.210 0.000 2.561 137 R HA 0.381 4.722 4.340 0.001 0.000 0.297 137 R C -0.676 175.852 176.300 0.380 0.000 0.969 137 R CA -0.884 55.391 56.100 0.290 0.000 0.879 137 R CB 1.396 31.880 30.300 0.306 0.000 1.178 137 R HN 0.618 nan 8.270 nan 0.000 0.445 138 R N 3.440 124.134 120.500 0.322 0.000 2.401 138 R HA 0.105 4.446 4.340 0.001 0.000 0.299 138 R C 0.041 176.343 176.300 0.004 0.000 1.064 138 R CA -0.083 56.066 56.100 0.081 0.000 1.000 138 R CB 0.993 31.308 30.300 0.026 0.000 0.973 138 R HN 0.604 nan 8.270 nan 0.000 0.438 139 V N 3.518 123.338 119.914 -0.157 0.000 2.672 139 V HA 0.290 4.410 4.120 0.001 0.000 0.242 139 V C 0.498 176.541 176.094 -0.085 0.000 1.059 139 V CA 1.322 63.474 62.300 -0.247 0.000 1.081 139 V CB 0.078 31.521 31.823 -0.634 0.000 0.752 139 V HN 0.918 nan 8.190 nan 0.000 0.472 140 A N -0.993 121.785 122.820 -0.069 0.000 2.567 140 A HA 0.679 5.000 4.320 0.001 0.000 0.291 140 A C -0.818 176.757 177.584 -0.015 0.000 1.048 140 A CA -0.270 51.797 52.037 0.050 0.000 0.661 140 A CB 1.251 20.356 19.000 0.175 0.000 1.288 140 A HN 0.077 nan 8.150 nan 0.000 0.424 141 T N 1.055 115.624 114.554 0.026 0.000 2.916 141 T HA 0.785 5.135 4.350 0.001 0.000 0.298 141 T C -1.083 173.621 174.700 0.007 0.000 1.031 141 T CA -0.204 61.788 62.100 -0.179 0.000 0.993 141 T CB 1.052 69.805 68.868 -0.192 0.000 1.045 141 T HN 1.466 nan 8.240 nan 0.000 0.454 142 Y N -1.337 118.861 120.300 -0.170 0.000 2.779 142 Y HA 0.699 5.250 4.550 0.001 0.000 0.340 142 Y C -1.914 173.911 175.900 -0.124 0.000 1.252 142 Y CA -1.923 56.172 58.100 -0.008 0.000 1.072 142 Y CB 0.935 39.381 38.460 -0.024 0.000 1.343 142 Y HN 0.605 nan 8.280 nan 0.000 0.450 143 W N 1.559 122.951 121.300 0.153 0.000 2.496 143 W HA 0.624 5.284 4.660 0.001 0.000 0.327 143 W C -0.120 176.491 176.519 0.153 0.000 1.086 143 W CA -0.558 56.837 57.345 0.085 0.000 1.222 143 W CB 2.309 31.793 29.460 0.041 0.000 1.304 143 W HN 0.640 nan 8.180 nan 0.000 0.547 144 S N 0.410 116.254 115.700 0.240 0.000 2.607 144 S HA 0.659 5.129 4.470 0.001 0.000 0.303 144 S C 0.570 175.270 174.600 0.166 0.000 1.086 144 S CA 0.562 58.874 58.200 0.188 0.000 0.995 144 S CB 1.556 64.835 63.200 0.131 0.000 1.084 144 S HN 0.959 nan 8.310 nan 0.000 0.507 145 G N 1.308 110.180 108.800 0.121 0.000 2.253 145 G HA2 -0.303 3.657 3.960 0.001 0.000 0.251 145 G HA3 -0.303 3.657 3.960 0.001 0.000 0.251 145 G C 0.660 175.613 174.900 0.088 0.000 0.998 145 G CA 0.445 45.601 45.100 0.094 0.000 0.621 145 G HN 2.089 nan 8.290 nan 0.000 0.524 150 G N 1.513 110.374 108.800 0.100 0.000 3.340 150 G HA2 0.808 4.769 3.960 0.001 0.000 0.176 150 G HA3 0.808 4.769 3.960 0.001 0.000 0.176 150 G C -0.532 174.446 174.900 0.129 0.000 1.103 150 G CA -0.077 45.084 45.100 0.101 0.000 0.779 150 G HN 1.299 nan 8.290 nan 0.000 0.673 151 S N -1.559 114.207 115.700 0.110 0.000 2.625 151 S HA 0.649 5.120 4.470 0.001 0.000 0.271 151 S C -0.762 173.683 174.600 -0.260 0.000 1.161 151 S CA -0.577 57.633 58.200 0.017 0.000 0.820 151 S CB 2.092 65.283 63.200 -0.015 0.000 1.137 151 S HN 0.737 nan 8.310 nan 0.000 0.470 152 R N 0.438 120.610 120.500 -0.547 0.000 2.615 152 R HA 0.512 4.852 4.340 0.001 0.000 0.270 152 R C -0.598 175.311 176.300 -0.653 0.000 1.081 152 R CA -0.129 55.337 56.100 -1.058 0.000 1.154 152 R CB 0.569 30.238 30.300 -1.052 0.000 1.063 152 R HN 0.812 nan 8.270 nan 0.000 0.519 153 Q N 1.273 120.598 119.800 -0.792 0.000 2.327 153 Q HA 0.255 4.596 4.340 0.001 0.000 0.265 153 Q C -1.848 173.606 176.000 -0.910 0.000 0.993 153 Q CA -0.596 54.789 55.803 -0.696 0.000 0.885 153 Q CB 2.347 30.729 28.738 -0.593 0.000 1.379 153 Q HN 0.652 nan 8.270 nan 0.000 0.408 154 T N 3.927 118.118 114.554 -0.604 0.000 2.824 154 T HA 0.524 4.874 4.350 0.001 0.000 0.282 154 T C -0.783 173.580 174.700 -0.563 0.000 0.993 154 T CA -0.526 61.211 62.100 -0.605 0.000 0.967 154 T CB 1.125 69.653 68.868 -0.566 0.000 0.960 154 T HN 0.652 nan 8.240 nan 0.000 0.441 155 M N 4.044 123.352 119.600 -0.486 0.000 2.205 155 M HA 0.619 5.099 4.480 0.001 0.000 0.344 155 M C -1.773 174.240 176.300 -0.479 0.000 1.085 155 M CA -0.607 54.510 55.300 -0.304 0.000 1.001 155 M CB 0.488 33.078 32.600 -0.015 0.000 1.626 155 M HN 0.469 nan 8.290 nan 0.000 0.442 156 F N 3.811 123.736 119.950 -0.043 0.000 2.507 156 F HA 0.546 5.074 4.527 0.001 0.000 0.327 156 F C -0.805 174.998 175.800 0.004 0.000 1.068 156 F CA -0.477 57.506 58.000 -0.028 0.000 0.965 156 F CB 1.314 40.295 39.000 -0.031 0.000 1.192 156 F HN 0.484 nan 8.300 nan 0.000 0.476 157 Y N 0.514 120.885 120.300 0.118 0.000 2.462 157 Y HA 0.663 5.214 4.550 0.001 0.000 0.346 157 Y C -0.766 175.214 175.900 0.134 0.000 0.976 157 Y CA -0.690 57.457 58.100 0.078 0.000 1.044 157 Y CB 2.105 40.598 38.460 0.054 0.000 1.230 157 Y HN 0.655 nan 8.280 nan 0.000 0.455 158 T N 4.439 118.450 114.554 -0.906 0.000 2.885 158 T HA 0.236 4.587 4.350 0.001 0.000 0.322 158 T C -1.908 172.326 174.700 -0.775 0.000 1.387 158 T CA -0.755 60.858 62.100 -0.812 0.000 1.041 158 T CB 1.381 70.055 68.868 -0.322 0.000 1.287 158 T HN 0.815 nan 8.240 nan 0.000 0.491 159 E N 1.874 121.824 120.200 -0.416 0.000 2.249 159 E HA 0.605 4.955 4.350 0.001 0.000 0.280 159 E C -0.388 176.115 176.600 -0.162 0.000 1.016 159 E CA -0.672 55.641 56.400 -0.145 0.000 0.830 159 E CB 1.038 30.780 29.700 0.069 0.000 1.081 159 E HN 0.537 nan 8.360 nan 0.000 0.395 160 V N 0.594 120.389 119.914 -0.199 0.000 3.141 160 V HA 0.779 4.900 4.120 0.001 0.000 0.312 160 V C -0.330 175.706 176.094 -0.098 0.000 1.157 160 V CA -0.354 61.875 62.300 -0.119 0.000 1.041 160 V CB 1.522 33.267 31.823 -0.130 0.000 1.071 160 V HN 0.827 nan 8.190 nan 0.000 0.441 161 T N -2.554 112.013 114.554 0.022 0.000 2.887 161 T HA 0.482 4.833 4.350 0.001 0.000 0.292 161 T C 0.187 174.955 174.700 0.114 0.000 1.087 161 T CA -0.043 62.072 62.100 0.024 0.000 1.009 161 T CB 1.762 70.632 68.868 0.003 0.000 1.203 161 T HN 0.630 nan 8.240 nan 0.000 0.518 162 D N 0.645 121.083 120.400 0.063 0.000 2.265 162 D HA 0.034 4.675 4.640 0.001 0.000 0.208 162 D C 2.209 178.524 176.300 0.025 0.000 0.977 162 D CA 1.547 55.572 54.000 0.041 0.000 0.871 162 D CB -0.538 40.259 40.800 -0.004 0.000 0.925 162 D HN 0.760 nan 8.370 nan 0.000 0.485 163 A N 0.272 123.114 122.820 0.036 0.000 2.131 163 A HA -0.214 4.106 4.320 0.001 0.000 0.220 163 A C 1.706 179.329 177.584 0.063 0.000 1.158 163 A CA 1.198 53.256 52.037 0.035 0.000 0.665 163 A CB -0.335 18.685 19.000 0.035 0.000 0.795 163 A HN 0.310 nan 8.150 nan 0.000 0.460 164 Q N -0.887 118.978 119.800 0.109 0.000 2.220 164 Q HA 0.165 4.506 4.340 0.001 0.000 0.205 164 Q C 0.470 176.500 176.000 0.050 0.000 0.865 164 Q CA -0.313 55.597 55.803 0.179 0.000 0.960 164 Q CB 0.573 29.489 28.738 0.297 0.000 1.097 164 Q HN 0.431 nan 8.270 nan 0.000 0.493 179 I N 2.409 122.990 120.570 0.018 0.000 2.661 179 I HA 0.185 4.356 4.170 0.001 0.000 0.292 179 I C 0.443 176.567 176.117 0.011 0.000 1.189 179 I CA -0.130 61.183 61.300 0.020 0.000 1.123 179 I CB 0.945 38.953 38.000 0.014 0.000 1.709 179 I HN 0.297 nan 8.210 nan 0.000 0.566 180 E N 2.026 122.237 120.200 0.018 0.000 2.438 180 E HA 0.085 4.436 4.350 0.001 0.000 0.261 180 E C -0.741 175.866 176.600 0.012 0.000 1.103 180 E CA 0.043 56.451 56.400 0.015 0.000 0.959 180 E CB 1.573 31.287 29.700 0.024 0.000 0.958 180 E HN 0.225 nan 8.360 nan 0.000 0.447 181 V N 3.766 123.689 119.914 0.016 0.000 2.483 181 V HA 0.434 4.555 4.120 0.001 0.000 0.295 181 V C -0.924 175.180 176.094 0.017 0.000 1.035 181 V CA -0.510 61.796 62.300 0.009 0.000 0.896 181 V CB 1.662 33.506 31.823 0.035 0.000 0.986 181 V HN 0.418 nan 8.190 nan 0.000 0.447 182 V N 6.007 125.884 119.914 -0.060 0.000 2.604 182 V HA 0.542 4.662 4.120 0.001 0.000 0.305 182 V C -1.043 174.932 176.094 -0.198 0.000 1.043 182 V CA -0.698 61.565 62.300 -0.061 0.000 0.888 182 V CB 1.815 33.592 31.823 -0.076 0.000 0.995 182 V HN 1.000 nan 8.190 nan 0.000 0.429 183 H N 3.685 122.728 119.070 -0.045 0.000 2.511 183 H HA 0.658 5.214 4.556 0.001 0.000 0.328 183 H C -0.792 174.480 175.328 -0.093 0.000 1.044 183 H CA -0.389 55.632 56.048 -0.046 0.000 1.212 183 H CB 1.687 31.447 29.762 -0.003 0.000 1.428 183 H HN 0.516 nan 8.280 nan 0.000 0.483 184 L N 6.323 127.514 121.223 -0.054 0.000 2.318 184 L HA 0.482 4.823 4.340 0.001 0.000 0.277 184 L C -2.711 174.132 176.870 -0.045 0.000 1.008 184 L CA -2.148 52.606 54.840 -0.143 0.000 0.846 184 L CB 1.032 42.901 42.059 -0.317 0.000 1.220 184 L HN 0.409 nan 8.230 nan 0.000 0.423 185 P HA 0.098 nan 4.420 nan 0.000 0.268 185 P C 1.083 178.410 177.300 0.044 0.000 1.204 185 P CA -0.079 63.047 63.100 0.043 0.000 0.768 185 P CB 0.714 32.438 31.700 0.041 0.000 0.842 186 L N 1.951 123.224 121.223 0.084 0.000 2.021 186 L HA -0.322 4.018 4.340 0.001 0.000 0.215 186 L C 2.765 179.680 176.870 0.074 0.000 1.074 186 L CA 2.610 57.502 54.840 0.088 0.000 0.760 186 L CB -1.639 40.500 42.059 0.133 0.000 0.889 186 L HN 0.472 nan 8.230 nan 0.000 0.433 187 E N 0.600 120.840 120.200 0.068 0.000 2.048 187 E HA -0.236 4.114 4.350 0.001 0.000 0.202 187 E C 2.219 178.852 176.600 0.055 0.000 1.021 187 E CA 1.764 58.197 56.400 0.055 0.000 0.825 187 E CB -1.608 28.122 29.700 0.049 0.000 0.756 187 E HN 0.606 nan 8.360 nan 0.000 0.454 188 G N -0.310 108.523 108.800 0.054 0.000 2.572 188 G HA2 0.182 4.142 3.960 0.001 0.000 0.216 188 G HA3 0.182 4.142 3.960 0.001 0.000 0.216 188 G C 1.891 176.849 174.900 0.096 0.000 1.133 188 G CA 1.376 46.515 45.100 0.065 0.000 0.791 188 G HN 0.905 nan 8.290 nan 0.000 0.538 189 A N 0.442 123.314 122.820 0.086 0.000 1.948 189 A HA -0.180 4.140 4.320 0.001 0.000 0.220 189 A C 2.274 179.979 177.584 0.202 0.000 1.177 189 A CA 2.306 54.418 52.037 0.125 0.000 0.636 189 A CB -0.313 18.736 19.000 0.081 0.000 0.815 189 A HN 0.413 nan 8.150 nan 0.000 0.449 190 Q N -0.361 119.520 119.800 0.134 0.000 2.049 190 Q HA 0.080 4.420 4.340 0.001 0.000 0.198 190 Q C 2.105 178.167 176.000 0.103 0.000 0.971 190 Q CA 1.978 57.847 55.803 0.110 0.000 0.833 190 Q CB -0.765 28.013 28.738 0.067 0.000 0.896 190 Q HN 0.538 nan 8.270 nan 0.000 0.434 191 A N -0.132 122.750 122.820 0.102 0.000 1.997 191 A HA -0.210 4.111 4.320 0.001 0.000 0.221 191 A C 2.010 179.661 177.584 0.111 0.000 1.172 191 A CA 1.715 53.806 52.037 0.089 0.000 0.645 191 A CB -1.018 18.035 19.000 0.089 0.000 0.813 191 A HN 0.580 nan 8.150 nan 0.000 0.454 192 F N 0.586 120.549 119.950 0.021 0.000 2.098 192 F HA 0.124 4.652 4.527 0.001 0.000 0.294 192 F C 2.510 178.322 175.800 0.020 0.000 1.107 192 F CA 1.134 59.146 58.000 0.021 0.000 1.234 192 F CB -0.652 38.361 39.000 0.022 0.000 1.002 192 F HN 0.238 nan 8.300 nan 0.000 0.472 193 A N 0.460 123.262 122.820 -0.030 0.000 1.892 193 A HA -0.259 4.062 4.320 0.001 0.000 0.218 193 A C 1.959 179.449 177.584 -0.158 0.000 1.188 193 A CA 2.305 54.264 52.037 -0.129 0.000 0.631 193 A CB -1.216 17.818 19.000 0.057 0.000 0.822 193 A HN 0.527 nan 8.150 nan 0.000 0.447 194 D N 0.118 120.474 120.400 -0.073 0.000 2.219 194 D HA -0.059 4.582 4.640 0.001 0.000 0.205 194 D C 0.341 176.588 176.300 -0.088 0.000 0.970 194 D CA 0.694 54.658 54.000 -0.059 0.000 0.851 194 D CB -0.405 40.385 40.800 -0.017 0.000 0.943 194 D HN 0.383 nan 8.370 nan 0.000 0.488 195 D N 1.101 121.428 120.400 -0.120 0.000 2.349 195 D HA -0.021 4.620 4.640 0.001 0.000 0.266 195 D C -1.537 174.681 176.300 -0.137 0.000 1.293 195 D CA -1.433 52.504 54.000 -0.105 0.000 0.926 195 D CB 1.385 42.136 40.800 -0.082 0.000 1.090 195 D HN 0.062 nan 8.370 nan 0.000 0.502 196 P HA 0.005 nan 4.420 nan 0.000 0.236 196 P C 0.324 177.583 177.300 -0.069 0.000 1.177 196 P CA 0.276 63.327 63.100 -0.082 0.000 0.773 196 P CB 0.536 32.203 31.700 -0.055 0.000 0.878 197 D N 0.006 120.372 120.400 -0.056 0.000 2.363 197 D HA 0.077 4.717 4.640 0.001 0.000 0.220 197 D C 0.768 177.049 176.300 -0.032 0.000 0.994 197 D CA 0.542 54.522 54.000 -0.033 0.000 0.890 197 D CB 0.193 40.985 40.800 -0.013 0.000 0.906 197 D HN 0.319 nan 8.370 nan 0.000 0.530 198 I N 2.249 122.776 120.570 -0.072 0.000 2.330 198 I HA 0.199 4.370 4.170 0.001 0.000 0.286 198 I C -2.348 173.711 176.117 -0.097 0.000 1.025 198 I CA -2.188 59.073 61.300 -0.066 0.000 1.197 198 I CB 1.663 39.605 38.000 -0.097 0.000 1.358 198 I HN -0.414 nan 8.210 nan 0.000 0.467 199 P HA 0.115 nan 4.420 nan 0.000 0.265 199 P C -1.124 176.155 177.300 -0.034 0.000 1.193 199 P CA 0.095 63.171 63.100 -0.040 0.000 0.765 199 P CB 0.424 32.112 31.700 -0.019 0.000 0.823 200 K N 0.024 120.396 120.400 -0.046 0.000 2.548 200 K HA 0.575 4.896 4.320 0.001 0.000 0.282 200 K C -0.439 176.158 176.600 -0.005 0.000 1.006 200 K CA -1.011 55.269 56.287 -0.012 0.000 0.892 200 K CB 0.847 33.316 32.500 -0.050 0.000 1.499 200 K HN 0.355 nan 8.250 nan 0.000 0.433 201 T N -1.407 113.162 114.554 0.024 0.000 2.874 201 T HA 0.165 4.516 4.350 0.001 0.000 0.281 201 T C 1.011 175.729 174.700 0.029 0.000 0.994 201 T CA -0.809 61.307 62.100 0.027 0.000 1.015 201 T CB 0.729 69.624 68.868 0.045 0.000 1.028 201 T HN 0.526 nan 8.240 nan 0.000 0.523 202 L N 1.841 123.078 121.223 0.023 0.000 2.079 202 L HA 0.145 4.486 4.340 0.001 0.000 0.210 202 L C 2.490 179.405 176.870 0.076 0.000 1.081 202 L CA 2.415 57.269 54.840 0.025 0.000 0.752 202 L CB -1.383 40.667 42.059 -0.016 0.000 0.896 202 L HN 0.981 nan 8.230 nan 0.000 0.433 203 G N -1.359 107.492 108.800 0.085 0.000 2.422 203 G HA2 -0.187 3.773 3.960 0.001 0.000 0.218 203 G HA3 -0.187 3.773 3.960 0.001 0.000 0.218 203 G C 1.554 176.525 174.900 0.119 0.000 1.146 203 G CA 0.953 46.136 45.100 0.138 0.000 0.769 203 G HN 0.326 nan 8.290 nan 0.000 0.547 204 V N 0.921 120.894 119.914 0.099 0.000 2.332 204 V HA -0.176 3.944 4.120 0.001 0.000 0.248 204 V C 2.722 178.886 176.094 0.118 0.000 1.055 204 V CA 1.574 63.943 62.300 0.114 0.000 1.038 204 V CB -0.351 31.570 31.823 0.163 0.000 0.651 204 V HN 0.390 nan 8.190 nan 0.000 0.450 205 I N -0.950 119.684 120.570 0.106 0.000 2.163 205 I HA -0.241 3.930 4.170 0.001 0.000 0.240 205 I C 2.315 178.527 176.117 0.159 0.000 1.081 205 I CA 1.872 63.233 61.300 0.101 0.000 1.353 205 I CB -0.364 37.671 38.000 0.058 0.000 1.054 205 I HN 0.384 nan 8.210 nan 0.000 0.407 206 F N 1.856 121.818 119.950 0.018 0.000 2.202 206 F HA -0.120 4.407 4.527 0.001 0.000 0.301 206 F C 2.115 177.972 175.800 0.095 0.000 1.082 206 F CA 1.341 59.358 58.000 0.028 0.000 1.313 206 F CB -1.078 37.891 39.000 -0.052 0.000 1.024 206 F HN -0.004 nan 8.300 nan 0.000 0.495 207 G N 0.294 109.000 108.800 -0.157 0.000 2.459 207 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 207 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 207 G C 1.730 176.615 174.900 -0.026 0.000 1.183 207 G CA 1.463 46.439 45.100 -0.207 0.000 0.776 207 G HN 0.342 nan 8.290 nan 0.000 0.552 208 V N 0.428 120.376 119.914 0.057 0.000 2.453 208 V HA -0.118 4.003 4.120 0.001 0.000 0.247 208 V C 2.957 179.124 176.094 0.122 0.000 1.048 208 V CA 1.960 64.329 62.300 0.116 0.000 1.049 208 V CB -0.284 31.625 31.823 0.143 0.000 0.672 208 V HN 0.420 nan 8.190 nan 0.000 0.457 209 S N -1.133 114.627 115.700 0.099 0.000 2.353 209 S HA -0.286 4.184 4.470 0.001 0.000 0.222 209 S C 1.649 176.289 174.600 0.067 0.000 1.035 209 S CA 2.213 60.469 58.200 0.092 0.000 1.025 209 S CB -0.464 62.823 63.200 0.144 0.000 0.902 209 S HN 0.748 nan 8.310 nan 0.000 0.440 210 W N 0.980 122.178 121.300 -0.171 0.000 2.338 210 W HA -0.179 4.482 4.660 0.001 0.000 0.304 210 W C 1.867 178.263 176.519 -0.206 0.000 1.212 210 W CA 1.630 58.836 57.345 -0.231 0.000 1.264 210 W CB -0.629 28.485 29.460 -0.578 0.000 1.142 210 W HN 0.396 nan 8.180 nan 0.000 0.512 211 F N 0.671 120.604 119.950 -0.028 0.000 2.075 211 F HA -0.205 4.322 4.527 0.001 0.000 0.297 211 F C 2.106 177.675 175.800 -0.385 0.000 1.113 211 F CA 2.219 60.066 58.000 -0.256 0.000 1.218 211 F CB -0.895 38.026 39.000 -0.131 0.000 0.984 211 F HN -0.176 nan 8.300 nan 0.000 0.472 212 L N -0.178 120.909 121.223 -0.226 0.000 2.141 212 L HA -0.192 4.148 4.340 0.001 0.000 0.209 212 L C 2.723 179.382 176.870 -0.352 0.000 1.094 212 L CA 1.430 56.100 54.840 -0.283 0.000 0.763 212 L CB -0.725 41.296 42.059 -0.064 0.000 0.908 212 L HN 0.383 nan 8.230 nan 0.000 0.437 213 S N -1.338 114.161 115.700 -0.335 0.000 2.356 213 S HA -0.124 4.347 4.470 0.001 0.000 0.219 213 S C 1.913 176.237 174.600 -0.461 0.000 1.036 213 S CA 0.338 58.346 58.200 -0.321 0.000 0.965 213 S CB -0.119 62.948 63.200 -0.222 0.000 0.864 213 S HN 0.309 nan 8.310 nan 0.000 0.471 214 Q N 0.552 119.918 119.800 -0.722 0.000 2.204 214 Q HA 0.267 4.608 4.340 0.001 0.000 0.198 214 Q C 2.478 178.011 176.000 -0.778 0.000 0.946 214 Q CA 1.028 56.341 55.803 -0.817 0.000 0.859 214 Q CB -0.491 27.469 28.738 -1.296 0.000 0.946 214 Q HN 0.545 nan 8.270 nan 0.000 0.474 215 V N 0.487 119.806 119.914 -0.992 0.000 2.672 215 V HA 0.084 4.204 4.120 0.001 0.000 0.242 215 V C 2.201 177.815 176.094 -0.799 0.000 1.059 215 V CA 1.132 62.905 62.300 -0.878 0.000 1.081 215 V CB -0.646 30.537 31.823 -1.066 0.000 0.752 215 V HN 0.206 nan 8.190 nan 0.000 0.472 216 A N 1.456 123.667 122.820 -1.014 0.000 1.908 216 A HA -0.097 4.224 4.320 0.001 0.000 0.218 216 A C 0.697 178.066 177.584 -0.359 0.000 1.181 216 A CA 2.059 53.674 52.037 -0.704 0.000 0.627 216 A CB -1.814 16.818 19.000 -0.613 0.000 0.818 216 A HN 0.576 nan 8.150 nan 0.000 0.445 217 P HA -0.129 nan 4.420 nan 0.000 0.217 217 P C 0.695 177.907 177.300 -0.146 0.000 1.151 217 P CA 1.123 64.106 63.100 -0.195 0.000 0.828 217 P CB -0.258 31.331 31.700 -0.186 0.000 0.788 218 N N 0.210 118.814 118.700 -0.161 0.000 2.171 218 N HA -0.052 4.689 4.740 0.001 0.000 0.184 218 N C 1.165 176.640 175.510 -0.058 0.000 1.021 218 N CA 0.141 53.133 53.050 -0.097 0.000 0.854 218 N CB -0.922 37.509 38.487 -0.093 0.000 0.994 218 N HN 0.162 nan 8.380 nan 0.000 0.426 219 L N 2.212 123.392 121.223 -0.073 0.000 2.529 219 L HA -0.020 4.321 4.340 0.001 0.000 0.287 219 L C 0.492 177.374 176.870 0.020 0.000 1.241 219 L CA 0.294 55.139 54.840 0.008 0.000 0.857 219 L CB 0.222 42.285 42.059 0.007 0.000 1.113 219 L HN -0.009 nan 8.230 nan 0.000 0.504 220 D N 0.000 120.440 120.400 0.066 0.000 6.856 220 D HA 0.000 4.640 4.640 0.001 0.000 0.175 220 D CA 0.000 54.033 54.000 0.056 0.000 0.868 220 D CB 0.000 40.836 40.800 0.060 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683